============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 6 1.000 -12.243 -12.525 58.462 -99.200 -91.000 TRP 23 1.040 -6.202 -25.702 62.701 -99.200 -91.000 TRP6 23 1.020 -7.195 -23.919 63.883 -99.200 -91.000 PHE 29 1.000 0.239 -25.108 69.666 -99.200 -91.000 HIS 69 0.900 -8.482 -43.000 25.767 -99.200 -91.000 TYR 84 0.840 -8.652 -31.763 43.254 -99.200 -91.000 PHE 93 1.000 -3.821 -25.080 34.308 -99.200 -91.000 PHE 97 1.000 -0.662 -25.431 19.427 -99.200 -91.000 TYR 103 0.840 -5.126 -30.176 11.713 -99.200 -91.000 TYR 108 0.840 -16.716 -16.398 0.628 -99.200 -91.000 TYR 109 0.840 -9.945 -12.763 -4.157 -99.200 -91.000 TYR 115 0.840 -15.422 2.463 -14.246 -99.200 -91.000 PHE 146 1.000 -15.752 -13.607 -5.925 -99.200 -91.000 PHE 149 1.000 -16.200 -6.428 -0.058 -99.200 -91.000 PHE 157 1.000 -23.462 4.181 3.959 -99.200 -91.000 HIS 161 0.900 -35.764 5.639 -6.604 -99.200 -91.000 PHE 180 1.000 -22.509 -6.339 -5.864 -99.200 -91.000 PHE 182 1.000 -22.293 -11.987 1.288 -99.200 -91.000 HIS 184 0.900 -21.984 -18.092 -1.110 -99.200 -91.000 PHE 195 1.000 -14.067 -19.937 -6.582 -99.200 -91.000 TRP 230 1.040 -18.391 -20.958 5.709 -99.200 -91.000 TRP6 230 1.020 -16.163 -20.277 5.335 -99.200 -91.000 PHE 239 1.000 -12.499 -5.970 3.396 -99.200 -91.000 PHE 245 1.000 -11.894 0.307 8.063 -99.200 -91.000 HIS 246 0.900 -18.656 3.924 4.955 -99.200 -91.000 PHE 247 1.000 -15.908 2.764 11.887 -99.200 -91.000 HIS 265 0.900 -31.784 -13.436 9.556 -99.200 -91.000 TYR 271 0.840 -27.391 -6.443 -0.245 -99.200 -91.000 PHE 277 1.000 -27.383 -5.666 9.745 -99.200 -91.000 TYR 279 0.840 -22.539 0.027 7.085 -99.200 -91.000 HIS 287 0.900 -18.497 -12.782 20.776 -99.200 -91.000 PHE 298 1.000 -7.264 -6.809 8.166 -99.200 -91.000 TYR 308 0.840 -8.052 -2.420 5.496 -99.200 -91.000 TYR 338 0.840 -1.274 -21.809 5.174 -99.200 -91.000 PHE 346 1.000 -3.695 -14.807 19.117 -99.200 -91.000 HIS 349 0.900 -9.092 -16.672 30.108 -99.200 -91.000 TYR 360 0.840 -3.372 -17.901 29.716 -99.200 -91.000 PHE 363 1.000 10.422 -20.326 29.498 -99.200 -91.000 HIS 370 0.900 7.770 -12.471 25.859 -99.200 -91.000 PHE 389 1.000 1.538 -20.782 24.817 -99.200 -91.000 PHE 404 1.000 -11.038 -21.915 33.407 -99.200 -91.000 PHE 411 1.000 -5.342 -22.778 16.092 -99.200 -91.000 HIS 438 0.900 -17.156 -29.062 80.398 -99.200 -91.000 PHE 442 1.000 -19.281 -28.384 65.658 -99.200 -91.000 TYR 454 0.840 -24.459 -24.832 76.205 -99.200 -91.000 HIS 498 0.900 -18.693 -5.384 73.360 -99.200 -91.000 TYR 508 0.840 -10.766 -8.604 62.272 -99.200 -91.000 TYR 511 0.840 -4.799 -9.776 73.033 -99.200 -91.000 TYR 522 0.840 -9.044 5.232 44.704 -99.200 -91.000 PHE 536 1.000 -10.052 -8.459 55.317 -99.200 -91.000 HIS 543 0.900 -11.578 -7.692 45.650 -99.200 -91.000 PHE 546 1.000 -8.421 -3.292 40.773 -99.200 -91.000 HIS 582 0.900 13.296 16.052 33.183 -99.200 -91.000 TYR 585 0.840 9.166 16.243 26.383 -99.200 -91.000 TYR 603 0.840 17.460 20.201 16.196 -99.200 -91.000 PHE 612 1.000 18.040 20.830 -0.442 -99.200 -91.000 PHE 617 1.000 27.850 22.891 6.926 -99.200 -91.000 TRP 649 1.040 14.650 32.404 4.457 -99.200 -91.000 TRP6 649 1.020 15.255 34.239 3.104 -99.200 -91.000 TYR 652 0.840 14.039 22.357 8.601 -99.200 -91.000 TYR 663 0.840 13.595 15.956 17.240 -99.200 -91.000 TYR 666 0.840 9.105 16.324 2.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6sB1 GLN 1 HA 0.01 -0.05 0.23 -0.75 4.36 3.80 3k6sB1 GLN 1 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 3k6sB1 GLN 1 HB3 0.01 -0.03 0.18 -0.04 2.02 2.14 3k6sB1 GLN 1 HG2 0.01 0.03 -0.26 -0.04 2.40 2.14 3k6sB1 GLN 1 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 3k6sB1 GLN 1 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 3k6sB1 GLN 1 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 3k6sB1 GLU 2 H 0.01 0.30 0.11 -0.55 8.60 8.48 3k6sB1 GLU 2 HA 0.01 0.02 0.53 -0.75 4.29 4.10 3k6sB1 GLU 2 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.03 3k6sB1 GLU 2 HB3 0.01 0.14 -0.18 -0.04 1.99 1.92 3k6sB1 GLU 2 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 3k6sB1 GLU 2 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 3k6sB1 CYS 3 H 0.02 0.13 -0.07 -0.55 8.50 8.03 3k6sB1 CYS 3 HA 0.01 0.07 0.26 -0.75 4.58 4.16 3k6sB1 CYS 3 HB2 0.02 0.44 -0.44 -0.04 2.97 2.96 3k6sB1 CYS 3 HB3 0.03 -0.15 -0.14 -0.04 2.97 2.66 3k6sB1 THR 4 H 0.01 0.22 0.01 -0.55 8.28 7.97 3k6sB1 THR 4 HA 0.06 0.11 0.88 -0.75 4.39 4.68 3k6sB1 THR 4 HB 0.02 0.08 -0.01 -0.04 4.32 4.37 3k6sB1 THR 4 HG23 0.10 0.02 -0.05 -0.04 1.22 1.25 3k6sB1 LYS 5 H 0.10 0.07 0.11 -0.55 8.42 8.14 3k6sB1 LYS 5 HA 0.10 0.13 0.36 -0.75 4.32 4.16 3k6sB1 LYS 5 HB2 0.12 -0.15 0.18 -0.04 1.87 1.98 3k6sB1 LYS 5 HB3 0.11 0.06 0.04 -0.04 1.79 1.95 3k6sB1 LYS 5 HG2 0.09 0.17 0.03 -0.04 1.46 1.72 3k6sB1 LYS 5 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 3k6sB1 LYS 5 HD2 0.08 -0.16 0.05 -0.04 1.69 1.62 3k6sB1 LYS 5 HD3 0.08 -0.10 0.04 -0.04 1.68 1.66 3k6sB1 LYS 5 HE2 0.06 0.48 0.16 -0.04 2.99 3.65 3k6sB1 LYS 5 HE3 0.06 -0.05 0.08 -0.04 2.99 3.03 3k6sB1 PHE 6 H 0.16 0.23 0.15 -0.55 8.34 8.33 3k6sB1 PHE 6 HA -0.18 0.08 0.64 -0.75 4.62 4.41 3k6sB1 PHE 6 HB2 -0.16 0.11 0.08 -0.04 3.15 3.13 3k6sB1 PHE 6 HB3 -0.08 0.13 -0.04 -0.04 3.06 3.02 3k6sB1 PHE 6 HD2 -0.01 0.11 -0.00 -0.04 7.28 7.34 3k6sB1 PHE 6 HE2 0.04 -0.00 0.02 -0.04 7.38 7.39 3k6sB1 PHE 6 HZ -0.02 -0.01 0.01 -0.04 7.32 7.27 3k6sB1 LYS 7 H -2.13 0.14 0.04 -0.55 8.42 5.91 3k6sB1 LYS 7 HA -0.19 -0.08 0.41 -0.75 4.32 3.70 3k6sB1 LYS 7 HB2 -0.71 0.04 0.10 -0.04 1.87 1.26 3k6sB1 LYS 7 HB3 -0.38 0.01 0.12 -0.04 1.79 1.51 3k6sB1 LYS 7 HG2 -0.06 -0.06 -0.27 -0.04 1.46 1.03 3k6sB1 LYS 7 HG3 -0.09 -0.03 -0.01 -0.04 1.46 1.28 3k6sB1 LYS 7 HD2 -0.11 0.07 0.01 -0.04 1.69 1.62 3k6sB1 LYS 7 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.56 3k6sB1 LYS 7 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.84 3k6sB1 LYS 7 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3k6sB1 VAL 8 H 0.02 0.09 0.15 -0.55 8.24 7.95 3k6sB1 VAL 8 HA 0.07 0.12 0.71 -0.75 4.13 4.28 3k6sB1 VAL 8 HB 0.13 -0.14 0.16 -0.04 2.12 2.23 3k6sB1 VAL 8 HG13 0.33 0.00 -0.24 -0.04 0.97 1.03 3k6sB1 VAL 8 HG23 0.14 0.17 -0.09 -0.04 0.95 1.12 3k6sB1 SER 9 H 0.01 0.07 0.08 -0.55 8.46 8.07 3k6sB1 SER 9 HA 0.03 0.20 0.86 -0.75 4.49 4.83 3k6sB1 SER 9 HB2 0.01 0.03 -0.08 -0.04 3.95 3.88 3k6sB1 SER 9 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 3k6sB1 SER 10 H -0.11 -0.03 0.13 -0.55 8.46 7.90 3k6sB1 SER 10 HA -0.24 0.33 0.68 -0.75 4.49 4.51 3k6sB1 SER 10 HB2 -0.20 -0.03 0.16 -0.04 3.95 3.83 3k6sB1 SER 10 HB3 -0.08 0.15 -0.13 -0.04 3.93 3.83 3k6sB1 CYS 11 H -0.66 0.24 0.11 -0.55 8.50 7.64 3k6sB1 CYS 11 HA -2.28 0.18 0.44 -0.75 4.58 2.16 3k6sB1 CYS 11 HB2 -1.00 0.10 0.04 -0.04 2.97 2.06 3k6sB1 CYS 11 HB3 -1.25 0.11 0.07 -0.04 2.97 1.86 3k6sB1 ARG 12 H -0.31 0.01 -0.17 -0.55 8.46 7.44 3k6sB1 ARG 12 HA -0.15 0.26 0.44 -0.75 4.34 4.13 3k6sB1 ARG 12 HB2 -0.11 -0.03 0.03 -0.04 1.90 1.75 3k6sB1 ARG 12 HB3 -0.11 -0.05 0.01 -0.04 1.80 1.62 3k6sB1 ARG 12 HG2 -0.06 0.04 -0.27 -0.04 1.67 1.34 3k6sB1 ARG 12 HG3 -0.07 0.08 -0.10 -0.04 1.67 1.54 3k6sB1 ARG 12 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.02 3k6sB1 ARG 12 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 3k6sB1 GLU 13 H -0.16 -0.03 -0.24 -0.55 8.60 7.62 3k6sB1 GLU 13 HA -0.01 0.14 0.43 -0.75 4.29 4.10 3k6sB1 GLU 13 HB2 -0.03 -0.29 0.17 -0.04 2.09 1.89 3k6sB1 GLU 13 HB3 0.09 0.48 0.22 -0.04 1.99 2.73 3k6sB1 GLU 13 HG2 0.03 0.10 0.00 -0.04 2.34 2.43 3k6sB1 GLU 13 HG3 -0.03 -0.12 0.02 -0.04 2.34 2.17 3k6sB1 CYS 14 H -0.15 0.11 -0.71 -0.55 8.50 7.20 3k6sB1 CYS 14 HA 0.11 0.11 0.57 -0.75 4.58 4.61 3k6sB1 CYS 14 HB2 0.36 -0.07 -0.02 -0.04 2.97 3.20 3k6sB1 CYS 14 HB3 0.02 0.16 0.01 -0.04 2.97 3.12 3k6sB1 ILE 15 H -0.06 0.13 -0.24 -0.55 8.25 7.54 3k6sB1 ILE 15 HA 0.01 0.22 0.51 -0.75 4.18 4.17 3k6sB1 ILE 15 HB -0.05 0.01 0.16 -0.04 1.89 1.96 3k6sB1 ILE 15 HG12 -0.09 0.21 0.14 -0.04 1.49 1.71 3k6sB1 ILE 15 HG13 -0.04 0.01 0.01 -0.04 1.21 1.14 3k6sB1 ILE 15 HG23 -0.02 0.03 0.00 -0.04 0.93 0.90 3k6sB1 ILE 15 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 3k6sB1 GLU 16 H -0.04 0.26 -0.24 -0.55 8.60 8.02 3k6sB1 GLU 16 HA -0.08 0.11 0.38 -0.75 4.29 3.95 3k6sB1 GLU 16 HB2 -0.07 0.00 0.03 -0.04 2.09 2.01 3k6sB1 GLU 16 HB3 -0.15 -0.02 0.14 -0.04 1.99 1.91 3k6sB1 GLU 16 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.20 3k6sB1 GLU 16 HG3 -0.06 0.15 -0.01 -0.04 2.34 2.39 3k6sB1 SER 17 H -0.03 0.22 -1.14 -0.55 8.46 6.96 3k6sB1 SER 17 HA -0.12 0.06 0.70 -0.75 4.49 4.38 3k6sB1 SER 17 HB2 0.02 0.22 0.03 -0.04 3.95 4.17 3k6sB1 SER 17 HB3 0.01 0.11 0.03 -0.04 3.93 4.04 3k6sB1 GLY 18 H -0.04 0.38 0.04 -0.55 8.43 8.27 3k6sB1 GLY 18 HA2 -0.06 0.09 0.25 -0.51 4.01 3.78 3k6sB1 GLY 18 HA3 -0.05 -0.01 0.43 -0.51 4.01 3.87 3k6sB1 PRO 19 HA -0.00 0.16 0.44 -0.51 4.44 4.53 3k6sB1 PRO 19 HB2 -0.00 -0.05 0.06 -0.04 2.28 2.25 3k6sB1 PRO 19 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 3k6sB1 PRO 19 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 3k6sB1 PRO 19 HG3 -0.01 0.03 -0.20 -0.04 2.03 1.81 3k6sB1 PRO 19 HD2 -0.03 0.04 0.18 -0.04 3.68 3.84 3k6sB1 PRO 19 HD3 -0.04 0.16 0.20 -0.04 3.65 3.92 3k6sB1 GLY 20 H -0.00 0.11 -0.11 -0.55 8.43 7.89 3k6sB1 GLY 20 HA2 0.01 0.04 0.46 -0.51 4.01 4.01 3k6sB1 GLY 20 HA3 0.01 -0.03 0.45 -0.51 4.01 3.93 3k6sB1 CYS 21 H 0.01 0.43 -0.73 -0.55 8.50 7.66 3k6sB1 CYS 21 HA 0.04 0.10 0.84 -0.75 4.58 4.80 3k6sB1 CYS 21 HB2 0.02 0.22 0.18 -0.04 2.97 3.35 3k6sB1 CYS 21 HB3 0.06 0.08 -0.05 -0.04 2.97 3.02 3k6sB1 THR 22 H 0.05 0.64 0.30 -0.55 8.28 8.73 3k6sB1 THR 22 HA 0.08 0.28 0.94 -0.75 4.39 4.94 3k6sB1 THR 22 HB 0.03 -0.01 -0.03 -0.04 4.32 4.27 3k6sB1 THR 22 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.05 3k6sB1 TRP 23 H 0.17 0.43 0.22 -0.55 7.97 8.24 3k6sB1 TRP 23 HA -0.06 0.32 1.00 -0.75 4.62 5.12 3k6sB1 TRP 23 HB2 -0.02 0.03 -0.13 -0.04 3.23 3.06 3k6sB1 TRP 23 HB3 -0.03 0.02 0.08 -0.04 3.23 3.26 3k6sB1 TRP 23 HD1 -0.04 -0.11 -0.36 -0.04 7.22 6.66 3k6sB1 TRP 23 HE1 -0.03 0.17 0.01 -0.04 10.20 10.31 3k6sB1 TRP 23 HE3 -0.01 0.07 -0.13 -0.04 7.59 7.47 3k6sB1 TRP 23 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.38 3k6sB1 TRP 23 HZ3 -0.00 -0.03 -0.21 -0.04 7.13 6.85 3k6sB1 TRP 23 HH2 -0.01 -0.02 -0.22 -0.04 7.19 6.89 3k6sB1 CYS 24 H -1.19 0.38 0.25 -0.55 8.50 7.38 3k6sB1 CYS 24 HA -0.26 0.29 1.03 -0.75 4.58 4.89 3k6sB1 CYS 24 HB2 -0.55 0.05 -0.01 -0.04 2.97 2.41 3k6sB1 CYS 24 HB3 -0.90 0.00 0.14 -0.04 2.97 2.17 3k6sB1 GLN 25 H -0.09 0.35 0.29 -0.55 8.47 8.48 3k6sB1 GLN 25 HA 0.12 0.39 0.73 -0.75 4.36 4.85 3k6sB1 GLN 25 HB2 0.11 -0.17 0.01 -0.04 2.15 2.06 3k6sB1 GLN 25 HB3 0.20 0.05 0.04 -0.04 2.02 2.27 3k6sB1 GLN 25 HG2 0.02 0.20 0.22 -0.04 2.40 2.80 3k6sB1 GLN 25 HG3 0.02 -0.08 -0.15 -0.04 2.39 2.13 3k6sB1 GLN 25 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 3k6sB1 GLN 25 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 3k6sB1 LYS 26 H -0.14 0.03 0.04 -0.55 8.42 7.79 3k6sB1 LYS 26 HA -0.01 -0.05 0.37 -0.75 4.32 3.88 3k6sB1 LYS 26 HB2 -0.05 -0.08 0.13 -0.04 1.87 1.83 3k6sB1 LYS 26 HB3 -0.10 0.02 0.09 -0.04 1.79 1.77 3k6sB1 LYS 26 HG2 0.07 0.26 -0.20 -0.04 1.46 1.55 3k6sB1 LYS 26 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 3k6sB1 LYS 26 HD2 0.01 -0.13 0.05 -0.04 1.69 1.58 3k6sB1 LYS 26 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 3k6sB1 LYS 26 HE2 0.06 0.09 -0.07 -0.04 2.99 3.02 3k6sB1 LYS 26 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 3k6sB1 LEU 27 H 0.02 0.03 0.20 -0.55 8.37 8.07 3k6sB1 LEU 27 HA 0.04 0.09 0.45 -0.75 4.35 4.17 3k6sB1 LEU 27 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 3k6sB1 LEU 27 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 3k6sB1 LEU 27 HG 0.03 0.08 0.11 -0.04 1.64 1.82 3k6sB1 LEU 27 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 3k6sB1 LEU 27 HD23 0.03 0.04 0.03 -0.04 0.89 0.95 3k6sB1 ASN 28 H 0.03 0.13 0.14 -0.55 8.53 8.28 3k6sB1 ASN 28 HA 0.01 0.05 0.31 -0.75 4.76 4.38 3k6sB1 ASN 28 HB2 0.03 0.18 -0.18 -0.04 2.88 2.87 3k6sB1 ASN 28 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 3k6sB1 ASN 28 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 3k6sB1 ASN 28 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 3k6sB1 PHE 29 H 0.14 0.03 -0.56 -0.55 8.34 7.39 3k6sB1 PHE 29 HA -0.05 0.14 0.48 -0.75 4.62 4.43 3k6sB1 PHE 29 HB2 -0.08 0.18 -0.08 -0.04 3.15 3.14 3k6sB1 PHE 29 HB3 -0.11 -0.04 -0.05 -0.04 3.06 2.82 3k6sB1 PHE 29 HD2 -0.10 -0.02 -0.20 -0.04 7.28 6.91 3k6sB1 PHE 29 HE2 -0.09 -0.05 -0.20 -0.04 7.38 7.00 3k6sB1 PHE 29 HZ -0.08 0.01 -0.07 -0.04 7.32 7.14 3k6sB1 THR 30 H 0.05 -0.06 -0.16 -0.55 8.28 7.56 3k6sB1 THR 30 HA -0.05 0.09 0.59 -0.75 4.39 4.27 3k6sB1 THR 30 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 3k6sB1 THR 30 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.07 3k6sB1 GLY 31 H -0.11 0.09 0.11 -0.55 8.43 7.97 3k6sB1 GLY 31 HA2 -0.08 0.15 0.29 -0.51 4.01 3.87 3k6sB1 GLY 31 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.72 3k6sB1 PRO 32 HA -0.02 0.07 0.38 -0.51 4.44 4.36 3k6sB1 PRO 32 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 3k6sB1 PRO 32 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3k6sB1 PRO 32 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3k6sB1 PRO 32 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 3k6sB1 PRO 32 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 3k6sB1 PRO 32 HD3 -0.04 0.18 0.16 -0.04 3.65 3.91 3k6sB1 GLY 33 H -0.02 0.06 -0.40 -0.55 8.43 7.52 3k6sB1 GLY 33 HA2 -0.01 0.20 0.64 -0.51 4.01 4.34 3k6sB1 GLY 33 HA3 -0.01 -0.07 0.30 -0.51 4.01 3.72 3k6sB1 ASP 34 H -0.03 0.37 -0.15 -0.55 8.40 8.05 3k6sB1 ASP 34 HA -0.02 0.21 0.86 -0.75 4.63 4.93 3k6sB1 ASP 34 HB2 -0.05 -0.10 0.10 -0.04 2.71 2.62 3k6sB1 ASP 34 HB3 -0.04 0.13 0.09 -0.04 2.70 2.85 3k6sB1 PRO 35 HA -0.04 0.08 0.50 -0.51 4.44 4.47 3k6sB1 PRO 35 HB2 -0.03 -0.10 0.02 -0.04 2.28 2.13 3k6sB1 PRO 35 HB3 -0.09 0.02 0.17 -0.04 2.02 2.09 3k6sB1 PRO 35 HG2 -0.07 0.06 0.09 -0.04 2.03 2.06 3k6sB1 PRO 35 HG3 -0.15 0.16 0.09 -0.04 2.03 2.09 3k6sB1 PRO 35 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 3k6sB1 PRO 35 HD3 -0.03 0.21 0.26 -0.04 3.65 4.05 3k6sB1 ASP 36 H 0.00 0.18 0.22 -0.55 8.40 8.26 3k6sB1 ASP 36 HA 0.02 0.17 0.72 -0.75 4.63 4.79 3k6sB1 ASP 36 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 3k6sB1 ASP 36 HB3 0.14 0.06 0.07 -0.04 2.70 2.92 3k6sB1 SER 37 H 0.02 0.02 -0.06 -0.55 8.46 7.89 3k6sB1 SER 37 HA 0.14 0.18 0.42 -0.75 4.49 4.48 3k6sB1 SER 37 HB2 0.07 0.10 0.12 -0.04 3.95 4.20 3k6sB1 SER 37 HB3 0.06 0.05 0.13 -0.04 3.93 4.13 3k6sB1 ILE 38 H 0.00 0.13 -0.68 -0.55 8.25 7.14 3k6sB1 ILE 38 HA 0.02 0.13 0.40 -0.75 4.18 3.98 3k6sB1 ILE 38 HB 0.07 0.02 -0.00 -0.04 1.89 1.94 3k6sB1 ILE 38 HG12 0.02 0.15 -0.07 -0.04 1.49 1.56 3k6sB1 ILE 38 HG13 0.16 0.04 -0.38 -0.04 1.21 0.99 3k6sB1 ILE 38 HG23 0.01 -0.05 -0.00 -0.04 0.93 0.85 3k6sB1 ILE 38 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 3k6sB1 ARG 39 H -0.17 0.28 -0.39 -0.55 8.46 7.62 3k6sB1 ARG 39 HA -0.48 0.04 0.34 -0.75 4.34 3.48 3k6sB1 ARG 39 HB2 -1.28 0.11 0.06 -0.04 1.90 0.75 3k6sB1 ARG 39 HB3 -1.59 -0.00 0.17 -0.04 1.80 0.34 3k6sB1 ARG 39 HG2 -0.37 -0.02 -0.02 -0.04 1.67 1.21 3k6sB1 ARG 39 HG3 -0.18 -0.06 0.02 -0.04 1.67 1.40 3k6sB1 ARG 39 HD2 -0.21 0.03 0.09 -0.04 3.22 3.09 3k6sB1 ARG 39 HD3 -0.46 0.18 0.10 -0.04 3.22 3.00 3k6sB1 CYS 40 H -0.09 0.24 -0.75 -0.55 8.50 7.35 3k6sB1 CYS 40 HA 0.04 0.37 1.03 -0.75 4.58 5.27 3k6sB1 CYS 40 HB2 0.55 -0.12 -0.03 -0.04 2.97 3.32 3k6sB1 CYS 40 HB3 0.18 0.03 0.17 -0.04 2.97 3.31 3k6sB1 ASP 41 H -0.03 0.24 -0.01 -0.55 8.40 8.05 3k6sB1 ASP 41 HA 0.03 0.18 0.71 -0.75 4.63 4.80 3k6sB1 ASP 41 HB2 0.00 0.12 -0.22 -0.04 2.71 2.58 3k6sB1 ASP 41 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.64 3k6sB1 THR 42 H 0.01 0.05 0.13 -0.55 8.28 7.93 3k6sB1 THR 42 HA 0.02 0.36 0.86 -0.75 4.39 4.88 3k6sB1 THR 42 HB 0.01 0.11 0.12 -0.04 4.32 4.52 3k6sB1 THR 42 HG23 0.02 0.09 -0.11 -0.04 1.22 1.18 3k6sB1 ARG 43 H 0.01 0.26 0.11 -0.55 8.46 8.29 3k6sB1 ARG 43 HA -0.01 0.06 0.26 -0.75 4.34 3.90 3k6sB1 ARG 43 HB2 0.01 0.09 0.10 -0.04 1.90 2.05 3k6sB1 ARG 43 HB3 0.00 0.03 0.10 -0.04 1.80 1.90 3k6sB1 ARG 43 HG2 -0.00 -0.06 -0.20 -0.04 1.67 1.37 3k6sB1 ARG 43 HG3 -0.00 0.02 0.02 -0.04 1.67 1.66 3k6sB1 ARG 43 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 3k6sB1 ARG 43 HD3 0.00 0.07 0.00 -0.04 3.22 3.26 3k6sB1 PRO 44 HA 0.01 0.06 0.42 -0.51 4.44 4.41 3k6sB1 PRO 44 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 3k6sB1 PRO 44 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 3k6sB1 PRO 44 HG2 0.01 0.19 0.04 -0.04 2.03 2.23 3k6sB1 PRO 44 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 3k6sB1 PRO 44 HD2 0.01 0.03 -0.16 -0.04 3.68 3.52 3k6sB1 PRO 44 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 3k6sB1 GLN 45 H 0.01 0.18 -0.21 -0.55 8.47 7.90 3k6sB1 GLN 45 HA 0.02 0.03 0.37 -0.75 4.36 4.02 3k6sB1 GLN 45 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 3k6sB1 GLN 45 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 3k6sB1 GLN 45 HG2 0.01 -0.01 0.04 -0.04 2.40 2.41 3k6sB1 GLN 45 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 3k6sB1 GLN 45 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 3k6sB1 GLN 45 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 3k6sB1 LEU 46 H -0.00 0.53 -0.31 -0.55 8.37 8.04 3k6sB1 LEU 46 HA 0.01 0.01 0.33 -0.75 4.35 3.95 3k6sB1 LEU 46 HB2 -0.04 0.21 0.06 -0.04 1.64 1.83 3k6sB1 LEU 46 HB3 -0.10 -0.05 -0.09 -0.04 1.64 1.37 3k6sB1 LEU 46 HG -0.05 0.16 -0.30 -0.04 1.64 1.41 3k6sB1 LEU 46 HD13 -0.09 -0.01 -0.33 -0.04 0.93 0.46 3k6sB1 LEU 46 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.49 3k6sB1 LEU 47 H 0.00 0.43 -0.18 -0.55 8.37 8.08 3k6sB1 LEU 47 HA 0.01 0.19 0.37 -0.75 4.35 4.17 3k6sB1 LEU 47 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 3k6sB1 LEU 47 HB3 0.01 -0.08 0.00 -0.04 1.64 1.53 3k6sB1 LEU 47 HG -0.00 0.19 0.04 -0.04 1.64 1.83 3k6sB1 LEU 47 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 3k6sB1 LEU 47 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 3k6sB1 MET 48 H 0.02 0.41 -0.22 -0.55 8.47 8.13 3k6sB1 MET 48 HA 0.01 0.02 0.44 -0.75 4.52 4.24 3k6sB1 MET 48 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 3k6sB1 MET 48 HB3 0.02 0.10 0.12 -0.04 2.03 2.22 3k6sB1 MET 48 HG2 0.01 0.02 -0.11 -0.04 2.63 2.51 3k6sB1 MET 48 HG3 0.01 -0.04 0.07 -0.04 2.56 2.55 3k6sB1 MET 48 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 3k6sB1 ARG 49 H 0.06 0.31 -0.40 -0.55 8.46 7.87 3k6sB1 ARG 49 HA 0.02 0.06 0.62 -0.75 4.34 4.29 3k6sB1 ARG 49 HB2 0.22 0.06 0.13 -0.04 1.90 2.26 3k6sB1 ARG 49 HB3 0.11 -0.06 0.05 -0.04 1.80 1.85 3k6sB1 ARG 49 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 3k6sB1 ARG 49 HG3 0.06 0.26 0.02 -0.04 1.67 1.97 3k6sB1 ARG 49 HD2 0.07 -0.06 -0.08 -0.04 3.22 3.12 3k6sB1 ARG 49 HD3 0.19 0.01 -0.10 -0.04 3.22 3.28 3k6sB1 GLY 50 H 0.08 0.32 -0.22 -0.55 8.43 8.06 3k6sB1 GLY 50 HA2 0.05 0.02 0.21 -0.51 4.01 3.78 3k6sB1 GLY 50 HA3 0.07 0.13 0.80 -0.51 4.01 4.50 3k6sB1 CYS 51 H 0.23 0.24 0.02 -0.55 8.50 8.45 3k6sB1 CYS 51 HA 0.03 -0.09 0.36 -0.75 4.58 4.12 3k6sB1 CYS 51 HB2 -0.38 0.01 0.07 -0.04 2.97 2.63 3k6sB1 CYS 51 HB3 -0.10 -0.01 -0.02 -0.04 2.97 2.80 3k6sB1 ALA 52 H -0.01 0.02 0.19 -0.55 8.40 8.05 3k6sB1 ALA 52 HA 0.00 0.13 0.37 -0.75 4.34 4.08 3k6sB1 ALA 52 HB3 -0.00 -0.03 0.11 -0.04 1.41 1.45 3k6sB1 ALA 53 H -0.00 0.12 0.19 -0.55 8.40 8.16 3k6sB1 ALA 53 HA -0.01 0.22 0.52 -0.75 4.34 4.31 3k6sB1 ALA 53 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3k6sB1 ASP 54 H -0.00 0.05 -0.01 -0.55 8.40 7.89 3k6sB1 ASP 54 HA -0.00 0.21 0.51 -0.75 4.63 4.60 3k6sB1 ASP 54 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 3k6sB1 ASP 54 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 3k6sB1 ASP 55 H -0.02 0.16 -0.90 -0.55 8.40 7.10 3k6sB1 ASP 55 HA -0.00 0.18 0.76 -0.75 4.63 4.81 3k6sB1 ASP 55 HB2 -0.05 0.14 -0.02 -0.04 2.71 2.74 3k6sB1 ASP 55 HB3 -0.08 -0.25 0.17 -0.04 2.70 2.50 3k6sB1 ILE 56 H -0.01 0.32 -0.33 -0.55 8.25 7.67 3k6sB1 ILE 56 HA -0.02 0.30 0.74 -0.75 4.18 4.44 3k6sB1 ILE 56 HB -0.01 0.08 0.22 -0.04 1.89 2.15 3k6sB1 ILE 56 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.21 3k6sB1 ILE 56 HG13 -0.05 0.13 0.01 -0.04 1.21 1.26 3k6sB1 ILE 56 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 3k6sB1 ILE 56 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.77 3k6sB1 MET 57 H 0.11 0.34 0.20 -0.55 8.47 8.57 3k6sB1 MET 57 HA 0.05 -0.02 0.47 -0.75 4.52 4.27 3k6sB1 MET 57 HB2 0.21 -0.01 0.15 -0.04 2.15 2.45 3k6sB1 MET 57 HB3 0.07 0.00 0.00 -0.04 2.03 2.06 3k6sB1 MET 57 HG2 0.16 0.05 0.02 -0.04 2.63 2.82 3k6sB1 MET 57 HG3 0.16 -0.05 -0.02 -0.04 2.56 2.61 3k6sB1 MET 57 HE3 0.04 -0.00 -0.24 -0.04 2.10 1.85 3k6sB1 ASP 58 H 0.03 0.10 0.10 -0.55 8.40 8.08 3k6sB1 ASP 58 HA 0.04 0.26 0.85 -0.75 4.63 5.03 3k6sB1 ASP 58 HB2 0.03 0.01 -0.22 -0.04 2.71 2.49 3k6sB1 ASP 58 HB3 0.02 -0.05 0.15 -0.04 2.70 2.78 3k6sB1 PRO 59 HA 0.01 -0.02 0.58 -0.51 4.44 4.50 3k6sB1 PRO 59 HB2 0.01 0.07 0.08 -0.04 2.28 2.41 3k6sB1 PRO 59 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 3k6sB1 PRO 59 HG2 -0.00 0.12 0.01 -0.04 2.03 2.11 3k6sB1 PRO 59 HG3 0.00 -0.05 -0.03 -0.04 2.03 1.91 3k6sB1 PRO 59 HD2 0.02 0.22 0.14 -0.04 3.68 4.02 3k6sB1 PRO 59 HD3 0.03 0.03 -0.26 -0.04 3.65 3.41 3k6sB1 THR 60 H 0.01 0.12 0.26 -0.55 8.28 8.12 3k6sB1 THR 60 HA 0.02 0.22 0.92 -0.75 4.39 4.80 3k6sB1 THR 60 HB 0.01 -0.06 0.08 -0.04 4.32 4.30 3k6sB1 THR 60 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 3k6sB1 SER 61 H 0.02 0.13 0.16 -0.55 8.46 8.22 3k6sB1 SER 61 HA 0.06 0.30 0.67 -0.75 4.49 4.76 3k6sB1 SER 61 HB2 0.04 0.06 -0.13 -0.04 3.95 3.88 3k6sB1 SER 61 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 3k6sB1 LEU 62 H 0.07 0.33 0.36 -0.55 8.37 8.58 3k6sB1 LEU 62 HA 0.05 0.12 0.59 -0.75 4.35 4.35 3k6sB1 LEU 62 HB2 -0.01 -0.12 0.21 -0.04 1.64 1.69 3k6sB1 LEU 62 HB3 -0.00 0.13 -0.07 -0.04 1.64 1.67 3k6sB1 LEU 62 HG -0.05 0.01 0.02 -0.04 1.64 1.58 3k6sB1 LEU 62 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.59 3k6sB1 LEU 62 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.74 3k6sB1 ALA 63 H 0.02 0.23 0.20 -0.55 8.40 8.31 3k6sB1 ALA 63 HA 0.05 0.16 0.94 -0.75 4.34 4.73 3k6sB1 ALA 63 HB3 0.08 0.02 -0.15 -0.04 1.41 1.32 3k6sB1 GLU 64 H 0.00 0.24 -0.06 -0.55 8.60 8.24 3k6sB1 GLU 64 HA -0.00 0.16 0.92 -0.75 4.29 4.61 3k6sB1 GLU 64 HB2 0.10 0.08 0.06 -0.04 2.09 2.29 3k6sB1 GLU 64 HB3 0.06 -0.08 0.33 -0.04 1.99 2.26 3k6sB1 GLU 64 HG2 0.01 -0.06 -0.17 -0.04 2.34 2.07 3k6sB1 GLU 64 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 3k6sB1 THR 65 H -0.00 0.24 0.07 -0.55 8.28 8.04 3k6sB1 THR 65 HA -0.02 0.20 0.71 -0.75 4.39 4.54 3k6sB1 THR 65 HB 0.02 -0.03 0.09 -0.04 4.32 4.35 3k6sB1 THR 65 HG23 0.04 0.01 -0.09 -0.04 1.22 1.15 3k6sB1 GLN 66 H -0.03 0.54 0.17 -0.55 8.47 8.60 3k6sB1 GLN 66 HA -0.03 0.09 0.70 -0.75 4.36 4.37 3k6sB1 GLN 66 HB2 -0.03 0.06 0.25 -0.04 2.15 2.39 3k6sB1 GLN 66 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 3k6sB1 GLN 66 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.33 3k6sB1 GLN 66 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.27 3k6sB1 GLN 66 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 3k6sB1 GLN 66 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3k6sB1 GLU 67 H -0.03 0.29 0.16 -0.55 8.60 8.47 3k6sB1 GLU 67 HA -0.01 -0.15 0.51 -0.75 4.29 3.89 3k6sB1 GLU 67 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 3k6sB1 GLU 67 HB3 -0.01 0.06 0.09 -0.04 1.99 2.08 3k6sB1 GLU 67 HG2 0.01 -0.12 0.01 -0.04 2.34 2.20 3k6sB1 GLU 67 HG3 -0.00 0.12 0.00 -0.04 2.34 2.42 3k6sB1 ASP 68 H -0.01 -0.01 0.15 -0.55 8.40 7.99 3k6sB1 ASP 68 HA -0.12 0.15 0.44 -0.75 4.63 4.35 3k6sB1 ASP 68 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 3k6sB1 ASP 68 HB3 0.08 -0.14 0.14 -0.04 2.70 2.74 3k6sB1 HIS 69 H 0.15 0.06 0.10 -0.55 8.41 8.17 3k6sB1 HIS 69 HA 0.01 0.15 0.55 -0.75 4.63 4.58 3k6sB1 HIS 69 HB2 0.01 -0.14 0.23 -0.04 3.26 3.33 3k6sB1 HIS 69 HB3 0.01 0.06 0.10 -0.04 3.20 3.32 3k6sB1 HIS 69 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 3k6sB1 HIS 69 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 3k6sB1 ASN 70 H 0.15 0.25 0.12 -0.55 8.53 8.50 3k6sB1 ASN 70 HA 0.05 0.04 0.15 -0.75 4.76 4.25 3k6sB1 ASN 70 HB2 0.05 0.24 0.12 -0.04 2.88 3.25 3k6sB1 ASN 70 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 3k6sB1 ASN 70 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 3k6sB1 ASN 70 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 3k6sB1 GLY 71 H 0.04 0.30 0.08 -0.55 8.43 8.31 3k6sB1 GLY 71 HA2 0.05 0.05 0.21 -0.51 4.01 3.80 3k6sB1 GLY 71 HA3 0.04 0.16 0.70 -0.51 4.01 4.40 3k6sB1 GLY 72 H 0.06 -0.07 -0.26 -0.55 8.43 7.61 3k6sB1 GLY 72 HA2 0.05 0.15 0.66 -0.51 4.01 4.36 3k6sB1 GLY 72 HA3 0.06 -0.06 0.29 -0.51 4.01 3.79 3k6sB1 GLN 73 H 0.05 0.15 0.09 -0.55 8.47 8.21 3k6sB1 GLN 73 HA 0.04 0.18 0.21 -0.75 4.36 4.04 3k6sB1 GLN 73 HB2 0.05 0.07 -0.03 -0.04 2.15 2.19 3k6sB1 GLN 73 HB3 0.06 -0.16 0.11 -0.04 2.02 1.98 3k6sB1 GLN 73 HG2 0.04 0.08 0.23 -0.04 2.40 2.70 3k6sB1 GLN 73 HG3 0.04 -0.02 -0.42 -0.04 2.39 1.95 3k6sB1 GLN 73 HE21 0.05 0.05 -0.41 -0.04 6.97 6.62 3k6sB1 GLN 73 HE22 0.06 0.02 -0.07 -0.04 7.69 7.66 3k6sB1 LYS 74 H 0.06 0.08 0.10 -0.55 8.42 8.11 3k6sB1 LYS 74 HA 0.05 0.12 0.13 -0.75 4.32 3.87 3k6sB1 LYS 74 HB2 0.11 -0.05 0.14 -0.04 1.87 2.03 3k6sB1 LYS 74 HB3 0.14 0.07 -0.03 -0.04 1.79 1.93 3k6sB1 LYS 74 HG2 0.09 -0.01 -0.18 -0.04 1.46 1.32 3k6sB1 LYS 74 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.47 3k6sB1 LYS 74 HD2 0.05 0.03 -0.00 -0.04 1.69 1.72 3k6sB1 LYS 74 HD3 0.41 0.02 -0.03 -0.04 1.68 2.04 3k6sB1 LYS 74 HE2 0.15 -0.02 -0.05 -0.04 2.99 3.04 3k6sB1 LYS 74 HE3 0.08 0.03 -0.05 -0.04 2.99 3.01 3k6sB1 GLN 75 H 0.03 -0.00 0.11 -0.55 8.47 8.07 3k6sB1 GLN 75 HA -0.09 0.26 0.80 -0.75 4.36 4.58 3k6sB1 GLN 75 HB2 -0.40 -0.03 -0.11 -0.04 2.15 1.57 3k6sB1 GLN 75 HB3 -0.74 -0.18 -0.20 -0.04 2.02 0.86 3k6sB1 GLN 75 HG2 -0.07 -0.18 -0.47 -0.04 2.40 1.63 3k6sB1 GLN 75 HG3 -0.22 0.04 -0.21 -0.04 2.39 1.96 3k6sB1 GLN 75 HE21 -0.06 -0.08 0.02 -0.04 6.97 6.80 3k6sB1 GLN 75 HE22 -0.06 -0.15 -0.06 -0.04 7.69 7.38 3k6sB1 LEU 76 H 0.10 -0.10 -0.05 -0.55 8.37 7.78 3k6sB1 LEU 76 HA 0.30 0.35 0.87 -0.75 4.35 5.12 3k6sB1 LEU 76 HB2 0.14 -0.18 0.10 -0.04 1.64 1.66 3k6sB1 LEU 76 HB3 0.13 0.13 -0.05 -0.04 1.64 1.80 3k6sB1 LEU 76 HG 0.34 -0.11 -0.12 -0.04 1.64 1.71 3k6sB1 LEU 76 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 3k6sB1 LEU 76 HD23 0.13 0.06 -0.05 -0.04 0.89 0.99 3k6sB1 SER 77 H 0.13 0.68 0.06 -0.55 8.46 8.78 3k6sB1 SER 77 HA 0.07 0.12 0.30 -0.75 4.49 4.22 3k6sB1 SER 77 HB2 0.05 -0.09 0.02 -0.04 3.95 3.89 3k6sB1 SER 77 HB3 0.04 0.00 -0.14 -0.04 3.93 3.80 3k6sB1 PRO 78 HA 0.04 0.03 0.29 -0.51 4.44 4.29 3k6sB1 PRO 78 HB2 0.02 -0.07 -0.17 -0.04 2.28 2.03 3k6sB1 PRO 78 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 3k6sB1 PRO 78 HG2 0.10 0.03 -0.12 -0.04 2.03 2.01 3k6sB1 PRO 78 HG3 0.09 0.01 0.01 -0.04 2.03 2.10 3k6sB1 PRO 78 HD2 0.17 0.26 0.39 -0.04 3.68 4.45 3k6sB1 PRO 78 HD3 0.11 0.04 0.22 -0.04 3.65 3.98 3k6sB1 GLN 79 H 0.01 0.08 0.10 -0.55 8.47 8.12 3k6sB1 GLN 79 HA 0.03 0.29 0.72 -0.75 4.36 4.65 3k6sB1 GLN 79 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 3k6sB1 GLN 79 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3k6sB1 GLN 79 HG2 0.03 -0.11 -0.03 -0.04 2.40 2.25 3k6sB1 GLN 79 HG3 0.04 0.28 -0.07 -0.04 2.39 2.60 3k6sB1 GLN 79 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 3k6sB1 GLN 79 HE22 0.04 0.08 -0.15 -0.04 7.69 7.62 3k6sB1 LYS 80 H -0.02 0.03 -0.07 -0.55 8.42 7.81 3k6sB1 LYS 80 HA -0.07 0.25 0.66 -0.75 4.32 4.41 3k6sB1 LYS 80 HB2 -0.03 0.04 0.19 -0.04 1.87 2.03 3k6sB1 LYS 80 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 3k6sB1 LYS 80 HG2 -0.03 0.13 -0.02 -0.04 1.46 1.50 3k6sB1 LYS 80 HG3 -0.01 -0.18 -0.55 -0.04 1.46 0.67 3k6sB1 LYS 80 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 3k6sB1 LYS 80 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 3k6sB1 LYS 80 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 3k6sB1 LYS 80 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 3k6sB1 VAL 81 H -0.16 0.25 -0.04 -0.55 8.24 7.75 3k6sB1 VAL 81 HA -0.15 0.28 0.97 -0.75 4.13 4.48 3k6sB1 VAL 81 HB -0.51 0.01 0.11 -0.04 2.12 1.69 3k6sB1 VAL 81 HG13 -0.94 -0.01 -0.21 -0.04 0.97 -0.23 3k6sB1 VAL 81 HG23 -0.12 0.01 -0.23 -0.04 0.95 0.57 3k6sB1 THR 82 H -0.08 0.51 0.23 -0.55 8.28 8.39 3k6sB1 THR 82 HA -0.14 0.23 0.88 -0.75 4.39 4.61 3k6sB1 THR 82 HB 0.04 -0.04 0.24 -0.04 4.32 4.52 3k6sB1 THR 82 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.95 3k6sB1 LEU 83 H -0.16 0.54 0.12 -0.55 8.37 8.33 3k6sB1 LEU 83 HA 0.08 0.08 0.70 -0.75 4.35 4.45 3k6sB1 LEU 83 HB2 0.04 0.05 -0.01 -0.04 1.64 1.68 3k6sB1 LEU 83 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.41 3k6sB1 LEU 83 HG -0.10 0.28 0.25 -0.04 1.64 2.03 3k6sB1 LEU 83 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.74 3k6sB1 LEU 83 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 3k6sB1 TYR 84 H 0.29 0.46 0.24 -0.55 8.29 8.73 3k6sB1 TYR 84 HA -0.01 0.18 0.89 -0.75 4.56 4.86 3k6sB1 TYR 84 HB2 -0.01 -0.04 0.22 -0.04 3.06 3.20 3k6sB1 TYR 84 HB3 -0.01 0.02 0.03 -0.04 2.98 2.97 3k6sB1 TYR 84 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.92 3k6sB1 TYR 84 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.72 3k6sB1 LEU 85 H 0.02 0.47 0.13 -0.55 8.37 8.43 3k6sB1 LEU 85 HA 0.06 0.11 0.67 -0.75 4.35 4.43 3k6sB1 LEU 85 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.53 3k6sB1 LEU 85 HB3 0.02 -0.03 0.05 -0.04 1.64 1.63 3k6sB1 LEU 85 HG 0.02 -0.05 -0.42 -0.04 1.64 1.15 3k6sB1 LEU 85 HD13 0.04 -0.03 0.10 -0.04 0.93 1.00 3k6sB1 LEU 85 HD23 0.03 -0.05 -0.32 -0.04 0.89 0.52 3k6sB1 ARG 86 H 0.04 0.12 0.18 -0.55 8.46 8.24 3k6sB1 ARG 86 HA 0.01 0.35 0.88 -0.75 4.34 4.82 3k6sB1 ARG 86 HB2 0.02 0.04 0.01 -0.04 1.90 1.92 3k6sB1 ARG 86 HB3 0.02 -0.15 0.12 -0.04 1.80 1.74 3k6sB1 ARG 86 HG2 -0.00 0.11 -0.24 -0.04 1.67 1.50 3k6sB1 ARG 86 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 3k6sB1 ARG 86 HD2 0.01 0.02 0.11 -0.04 3.22 3.32 3k6sB1 ARG 86 HD3 0.01 -0.07 0.14 -0.04 3.22 3.26 3k6sB1 PRO 87 HA -0.01 -0.07 0.21 -0.51 4.44 4.06 3k6sB1 PRO 87 HB2 -0.04 0.09 -0.19 -0.04 2.28 2.10 3k6sB1 PRO 87 HB3 -0.03 0.02 -0.51 -0.04 2.02 1.45 3k6sB1 PRO 87 HG2 -0.03 -0.04 -0.20 -0.04 2.03 1.71 3k6sB1 PRO 87 HG3 -0.02 0.08 -0.47 -0.04 2.03 1.57 3k6sB1 PRO 87 HD2 -0.02 0.15 0.12 -0.04 3.68 3.89 3k6sB1 PRO 87 HD3 -0.01 0.20 0.15 -0.04 3.65 3.95 3k6sB1 GLY 88 H -0.01 0.45 0.17 -0.55 8.43 8.48 3k6sB1 GLY 88 HA2 -0.02 0.02 0.40 -0.51 4.01 3.91 3k6sB1 GLY 88 HA3 -0.03 0.08 0.48 -0.51 4.01 4.03 3k6sB1 GLN 89 H -0.00 0.47 -0.64 -0.55 8.47 7.75 3k6sB1 GLN 89 HA 0.01 0.07 0.88 -0.75 4.36 4.57 3k6sB1 GLN 89 HB2 0.01 0.10 0.02 -0.04 2.15 2.23 3k6sB1 GLN 89 HB3 0.02 -0.04 0.10 -0.04 2.02 2.05 3k6sB1 GLN 89 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 3k6sB1 GLN 89 HG3 0.01 -0.02 0.10 -0.04 2.39 2.43 3k6sB1 GLN 89 HE21 0.01 0.03 0.05 -0.04 6.97 7.01 3k6sB1 GLN 89 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 3k6sB1 ALA 90 H 0.01 0.11 0.16 -0.55 8.40 8.14 3k6sB1 ALA 90 HA 0.02 0.21 0.53 -0.75 4.34 4.35 3k6sB1 ALA 90 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 3k6sB1 ALA 91 H 0.06 0.54 0.27 -0.55 8.40 8.73 3k6sB1 ALA 91 HA 0.08 0.15 0.77 -0.75 4.34 4.58 3k6sB1 ALA 91 HB3 0.13 -0.00 -0.02 -0.04 1.41 1.48 3k6sB1 ALA 92 H 0.09 0.20 0.07 -0.55 8.40 8.21 3k6sB1 ALA 92 HA -0.04 0.40 1.00 -0.75 4.34 4.95 3k6sB1 ALA 92 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.27 3k6sB1 PHE 93 H -0.42 0.64 0.23 -0.55 8.34 8.24 3k6sB1 PHE 93 HA 0.03 0.07 0.80 -0.75 4.62 4.77 3k6sB1 PHE 93 HB2 0.03 0.04 -0.02 -0.04 3.15 3.16 3k6sB1 PHE 93 HB3 0.03 -0.05 -0.15 -0.04 3.06 2.85 3k6sB1 PHE 93 HD2 0.03 0.02 -0.25 -0.04 7.28 7.04 3k6sB1 PHE 93 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.28 3k6sB1 PHE 93 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 3k6sB1 ASN 94 H 0.12 0.07 0.12 -0.55 8.53 8.30 3k6sB1 ASN 94 HA 0.04 0.19 0.62 -0.75 4.76 4.86 3k6sB1 ASN 94 HB2 0.07 -0.03 0.06 -0.04 2.88 2.93 3k6sB1 ASN 94 HB3 0.06 0.00 0.01 -0.04 2.79 2.82 3k6sB1 ASN 94 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 3k6sB1 ASN 94 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 3k6sB1 VAL 95 H 0.12 0.20 0.21 -0.55 8.24 8.23 3k6sB1 VAL 95 HA 0.17 0.27 1.04 -0.75 4.13 4.86 3k6sB1 VAL 95 HB 0.34 -0.11 0.20 -0.04 2.12 2.51 3k6sB1 VAL 95 HG13 0.23 0.01 -0.20 -0.04 0.97 0.97 3k6sB1 VAL 95 HG23 0.19 0.02 -0.20 -0.04 0.95 0.92 3k6sB1 THR 96 H 0.11 0.31 0.17 -0.55 8.28 8.33 3k6sB1 THR 96 HA 0.07 0.19 0.77 -0.75 4.39 4.67 3k6sB1 THR 96 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 3k6sB1 THR 96 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.04 3k6sB1 PHE 97 H 0.15 0.23 0.24 -0.55 8.34 8.41 3k6sB1 PHE 97 HA 0.03 0.61 1.02 -0.75 4.62 5.54 3k6sB1 PHE 97 HB2 0.14 0.03 -0.11 -0.04 3.15 3.16 3k6sB1 PHE 97 HB3 0.12 -0.07 0.11 -0.04 3.06 3.19 3k6sB1 PHE 97 HD2 0.02 0.01 -0.13 -0.04 7.28 7.14 3k6sB1 PHE 97 HE2 -0.14 -0.02 -0.12 -0.04 7.38 7.06 3k6sB1 PHE 97 HZ -0.38 0.01 -0.06 -0.04 7.32 6.85 3k6sB1 ARG 98 H -0.33 0.25 0.03 -0.55 8.46 7.87 3k6sB1 ARG 98 HA -0.15 0.17 0.76 -0.75 4.34 4.37 3k6sB1 ARG 98 HB2 -0.07 -0.07 -0.03 -0.04 1.90 1.69 3k6sB1 ARG 98 HB3 -0.12 -0.03 0.11 -0.04 1.80 1.72 3k6sB1 ARG 98 HG2 -0.11 0.12 -0.01 -0.04 1.67 1.63 3k6sB1 ARG 98 HG3 -0.07 -0.04 -0.19 -0.04 1.67 1.33 3k6sB1 ARG 98 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 3k6sB1 ARG 98 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 3k6sB1 ARG 99 H -0.47 0.15 -0.14 -0.55 8.46 7.45 3k6sB1 ARG 99 HA -0.36 -0.14 0.35 -0.75 4.34 3.45 3k6sB1 ARG 99 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 3k6sB1 ARG 99 HB3 -0.00 0.27 0.09 -0.04 1.80 2.11 3k6sB1 ARG 99 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.60 3k6sB1 ARG 99 HG3 0.11 -0.16 0.09 -0.04 1.67 1.67 3k6sB1 ARG 99 HD2 0.29 -0.03 0.01 -0.04 3.22 3.45 3k6sB1 ARG 99 HD3 0.17 0.31 0.07 -0.04 3.22 3.73 3k6sB1 ALA 100 H -0.06 -0.07 0.19 -0.55 8.40 7.91 3k6sB1 ALA 100 HA -0.08 0.25 0.90 -0.75 4.34 4.64 3k6sB1 ALA 100 HB3 -0.09 -0.03 0.05 -0.04 1.41 1.31 3k6sB1 LYS 101 H -0.20 0.14 0.22 -0.55 8.42 8.03 3k6sB1 LYS 101 HA -0.11 0.16 0.74 -0.75 4.32 4.36 3k6sB1 LYS 101 HB2 -0.30 -0.05 -0.14 -0.04 1.87 1.33 3k6sB1 LYS 101 HB3 -0.18 0.05 0.02 -0.04 1.79 1.64 3k6sB1 LYS 101 HG2 -0.09 0.08 -0.06 -0.04 1.46 1.34 3k6sB1 LYS 101 HG3 -0.11 -0.07 -0.73 -0.04 1.46 0.51 3k6sB1 LYS 101 HD2 -0.11 -0.05 -0.10 -0.04 1.69 1.40 3k6sB1 LYS 101 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.52 3k6sB1 LYS 101 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 3k6sB1 LYS 101 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 3k6sB1 GLY 102 H -0.13 0.20 0.08 -0.55 8.43 8.04 3k6sB1 GLY 102 HA2 0.01 0.07 0.66 -0.51 4.01 4.25 3k6sB1 GLY 102 HA3 -0.06 0.01 0.25 -0.51 4.01 3.71 3k6sB1 TYR 103 H 0.22 0.14 0.14 -0.55 8.29 8.24 3k6sB1 TYR 103 HA 0.05 0.12 0.62 -0.75 4.56 4.60 3k6sB1 TYR 103 HB2 0.10 0.02 -0.00 -0.04 3.06 3.13 3k6sB1 TYR 103 HB3 0.08 0.03 0.11 -0.04 2.98 3.15 3k6sB1 TYR 103 HD2 0.10 0.01 0.05 -0.04 7.15 7.27 3k6sB1 TYR 103 HE2 0.08 -0.02 0.02 -0.04 6.85 6.89 3k6sB1 PRO 104 HA 0.09 -0.02 0.34 -0.51 4.44 4.34 3k6sB1 PRO 104 HB2 0.10 -0.08 0.10 -0.04 2.28 2.36 3k6sB1 PRO 104 HB3 0.08 0.16 0.09 -0.04 2.02 2.31 3k6sB1 PRO 104 HG2 0.11 0.01 0.09 -0.04 2.03 2.19 3k6sB1 PRO 104 HG3 0.09 0.06 0.09 -0.04 2.03 2.23 3k6sB1 PRO 104 HD2 0.25 0.08 0.18 -0.04 3.68 4.15 3k6sB1 PRO 104 HD3 0.19 0.14 0.19 -0.04 3.65 4.13 3k6sB1 ILE 105 H 0.09 0.06 0.16 -0.55 8.25 8.01 3k6sB1 ILE 105 HA 0.14 0.14 0.57 -0.75 4.18 4.28 3k6sB1 ILE 105 HB 0.17 0.08 0.09 -0.04 1.89 2.19 3k6sB1 ILE 105 HG12 0.11 -0.07 -0.01 -0.04 1.49 1.48 3k6sB1 ILE 105 HG13 0.15 0.03 0.04 -0.04 1.21 1.39 3k6sB1 ILE 105 HG23 0.07 -0.02 -0.00 -0.04 0.93 0.94 3k6sB1 ILE 105 HD13 0.18 0.01 -0.01 -0.04 0.88 1.02 3k6sB1 ASP 106 H 0.13 0.09 -0.05 -0.55 8.40 8.03 3k6sB1 ASP 106 HA 0.04 0.06 0.64 -0.75 4.63 4.63 3k6sB1 ASP 106 HB2 0.15 0.05 -0.26 -0.04 2.71 2.62 3k6sB1 ASP 106 HB3 0.32 0.06 0.25 -0.04 2.70 3.29 3k6sB1 LEU 107 H 0.04 0.35 0.19 -0.55 8.37 8.40 3k6sB1 LEU 107 HA 0.16 0.37 0.67 -0.75 4.35 4.79 3k6sB1 LEU 107 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 3k6sB1 LEU 107 HB3 0.10 -0.02 0.03 -0.04 1.64 1.72 3k6sB1 LEU 107 HG 0.07 -0.08 0.01 -0.04 1.64 1.60 3k6sB1 LEU 107 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.92 3k6sB1 LEU 107 HD23 0.07 0.02 -0.07 -0.04 0.89 0.86 3k6sB1 TYR 108 H 0.25 0.27 0.24 -0.55 8.29 8.49 3k6sB1 TYR 108 HA 0.15 0.23 0.52 -0.75 4.56 4.70 3k6sB1 TYR 108 HB2 0.23 0.14 -0.26 -0.04 3.06 3.13 3k6sB1 TYR 108 HB3 0.29 -0.09 0.01 -0.04 2.98 3.15 3k6sB1 TYR 108 HD2 0.04 -0.02 -0.30 -0.04 7.15 6.84 3k6sB1 TYR 108 HE2 0.24 0.03 -0.15 -0.04 6.85 6.93 3k6sB1 TYR 109 H -0.06 0.47 0.23 -0.55 8.29 8.37 3k6sB1 TYR 109 HA 0.09 0.14 0.64 -0.75 4.56 4.67 3k6sB1 TYR 109 HB2 0.18 0.02 0.10 -0.04 3.06 3.32 3k6sB1 TYR 109 HB3 0.29 -0.06 0.27 -0.04 2.98 3.43 3k6sB1 TYR 109 HD2 0.19 -0.04 -0.11 -0.04 7.15 7.14 3k6sB1 TYR 109 HE2 0.09 -0.03 -0.11 -0.04 6.85 6.76 3k6sB1 LEU 110 H 0.00 0.37 0.27 -0.55 8.37 8.46 3k6sB1 LEU 110 HA 0.14 0.34 0.78 -0.75 4.35 4.86 3k6sB1 LEU 110 HB2 0.11 0.05 0.18 -0.04 1.64 1.94 3k6sB1 LEU 110 HB3 0.27 -0.06 -0.01 -0.04 1.64 1.81 3k6sB1 LEU 110 HG 0.34 0.00 -0.12 -0.04 1.64 1.82 3k6sB1 LEU 110 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.87 3k6sB1 LEU 110 HD23 0.41 0.02 -0.19 -0.04 0.89 1.09 3k6sB1 MET 111 H -0.18 0.48 0.28 -0.55 8.47 8.50 3k6sB1 MET 111 HA -0.19 0.18 0.99 -0.75 4.52 4.74 3k6sB1 MET 111 HB2 0.42 -0.01 -0.10 -0.04 2.15 2.41 3k6sB1 MET 111 HB3 0.25 0.02 0.05 -0.04 2.03 2.32 3k6sB1 MET 111 HG2 0.05 -0.05 -0.47 -0.04 2.63 2.12 3k6sB1 MET 111 HG3 0.01 0.00 -0.11 -0.04 2.56 2.42 3k6sB1 MET 111 HE3 0.22 -0.02 -0.17 -0.04 2.10 2.10 3k6sB1 ASP 112 H -0.43 0.49 0.32 -0.55 8.40 8.23 3k6sB1 ASP 112 HA -1.31 0.35 0.78 -0.75 4.63 3.69 3k6sB1 ASP 112 HB2 -0.37 0.02 0.19 -0.04 2.71 2.50 3k6sB1 ASP 112 HB3 -0.20 -0.11 0.33 -0.04 2.70 2.68 3k6sB1 LEU 113 H -0.28 0.47 0.24 -0.55 8.37 8.24 3k6sB1 LEU 113 HA -0.01 0.16 0.80 -0.75 4.35 4.55 3k6sB1 LEU 113 HB2 0.23 -0.05 0.10 -0.04 1.64 1.88 3k6sB1 LEU 113 HB3 0.18 -0.04 -0.01 -0.04 1.64 1.72 3k6sB1 LEU 113 HG 0.16 -0.02 -0.02 -0.04 1.64 1.72 3k6sB1 LEU 113 HD13 0.20 0.03 -0.16 -0.04 0.93 0.97 3k6sB1 LEU 113 HD23 0.09 0.02 -0.21 -0.04 0.89 0.74 3k6sB1 SER 114 H -0.01 0.23 0.11 -0.55 8.46 8.24 3k6sB1 SER 114 HA 0.05 0.26 0.70 -0.75 4.49 4.75 3k6sB1 SER 114 HB2 0.04 -0.14 0.01 -0.04 3.95 3.82 3k6sB1 SER 114 HB3 0.07 -0.01 0.16 -0.04 3.93 4.10 3k6sB1 TYR 115 H 0.18 0.25 0.18 -0.55 8.29 8.34 3k6sB1 TYR 115 HA 0.02 0.16 0.64 -0.75 4.56 4.63 3k6sB1 TYR 115 HB2 0.02 0.15 0.20 -0.04 3.06 3.39 3k6sB1 TYR 115 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 3k6sB1 TYR 115 HD2 0.02 0.03 0.03 -0.04 7.15 7.19 3k6sB1 TYR 115 HE2 0.02 -0.06 0.04 -0.04 6.85 6.80 3k6sB1 SER 116 H 0.11 0.05 -0.11 -0.55 8.46 7.96 3k6sB1 SER 116 HA 0.08 0.18 0.74 -0.75 4.49 4.74 3k6sB1 SER 116 HB2 0.06 0.02 0.14 -0.04 3.95 4.14 3k6sB1 SER 116 HB3 0.09 0.06 0.11 -0.04 3.93 4.15 3k6sB1 MET 117 H 0.01 0.12 -0.51 -0.55 8.47 7.55 3k6sB1 MET 117 HA 0.01 0.16 0.76 -0.75 4.52 4.69 3k6sB1 MET 117 HB2 -0.01 -0.13 0.27 -0.04 2.15 2.24 3k6sB1 MET 117 HB3 -0.00 0.06 0.21 -0.04 2.03 2.26 3k6sB1 MET 117 HG2 0.01 -0.19 -0.12 -0.04 2.63 2.30 3k6sB1 MET 117 HG3 -0.04 0.36 0.09 -0.04 2.56 2.94 3k6sB1 MET 117 HE3 0.01 0.03 -0.06 -0.04 2.10 2.05 3k6sB1 LEU 118 H -0.07 0.23 -0.57 -0.55 8.37 7.42 3k6sB1 LEU 118 HA -0.10 0.21 0.65 -0.75 4.35 4.35 3k6sB1 LEU 118 HB2 -0.17 -0.02 0.15 -0.04 1.64 1.56 3k6sB1 LEU 118 HB3 -0.18 0.03 0.01 -0.04 1.64 1.46 3k6sB1 LEU 118 HG -0.40 -0.02 0.07 -0.04 1.64 1.24 3k6sB1 LEU 118 HD13 -1.19 0.01 0.10 -0.04 0.93 -0.19 3k6sB1 LEU 118 HD23 -0.27 0.01 0.03 -0.04 0.89 0.62 3k6sB1 ASP 119 H -0.05 0.20 0.07 -0.55 8.40 8.08 3k6sB1 ASP 119 HA -0.03 0.09 0.46 -0.75 4.63 4.39 3k6sB1 ASP 119 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 3k6sB1 ASP 119 HB3 -0.02 0.03 0.12 -0.04 2.70 2.79 3k6sB1 ASP 120 H -0.01 -0.02 -0.75 -0.55 8.40 7.07 3k6sB1 ASP 120 HA 0.02 0.27 0.43 -0.75 4.63 4.60 3k6sB1 ASP 120 HB2 0.02 0.02 -0.10 -0.04 2.71 2.61 3k6sB1 ASP 120 HB3 0.05 0.05 -0.18 -0.04 2.70 2.58 3k6sB1 LEU 121 H -0.02 0.29 -0.25 -0.55 8.37 7.85 3k6sB1 LEU 121 HA -0.02 0.05 0.34 -0.75 4.35 3.96 3k6sB1 LEU 121 HB2 -0.02 0.17 0.23 -0.04 1.64 1.98 3k6sB1 LEU 121 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 3k6sB1 LEU 121 HG -0.04 -0.04 0.01 -0.04 1.64 1.53 3k6sB1 LEU 121 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 3k6sB1 LEU 121 HD23 -0.08 0.02 0.00 -0.04 0.89 0.79 3k6sB1 ARG 122 H -0.03 0.21 -0.39 -0.55 8.46 7.70 3k6sB1 ARG 122 HA -0.05 0.13 0.54 -0.75 4.34 4.21 3k6sB1 ARG 122 HB2 -0.04 0.03 0.04 -0.04 1.90 1.88 3k6sB1 ARG 122 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.82 3k6sB1 ARG 122 HG2 -0.02 0.02 -0.27 -0.04 1.67 1.35 3k6sB1 ARG 122 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 3k6sB1 ARG 122 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.10 3k6sB1 ARG 122 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3k6sB1 ASN 123 H -0.02 0.46 -0.16 -0.55 8.53 8.26 3k6sB1 ASN 123 HA -0.02 0.05 0.52 -0.75 4.76 4.56 3k6sB1 ASN 123 HB2 0.00 0.32 0.16 -0.04 2.88 3.33 3k6sB1 ASN 123 HB3 0.00 -0.11 0.16 -0.04 2.79 2.79 3k6sB1 ASN 123 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3k6sB1 ASN 123 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 3k6sB1 VAL 124 H -0.04 -0.04 -0.96 -0.55 8.24 6.65 3k6sB1 VAL 124 HA -0.05 0.06 0.71 -0.75 4.13 4.10 3k6sB1 VAL 124 HB -0.02 0.28 -0.06 -0.04 2.12 2.28 3k6sB1 VAL 124 HG13 -0.14 -0.04 -0.09 -0.04 0.97 0.66 3k6sB1 VAL 124 HG23 0.03 -0.06 -0.17 -0.04 0.95 0.71 3k6sB1 LYS 125 H -0.07 0.21 -0.09 -0.55 8.42 7.92 3k6sB1 LYS 125 HA -0.17 0.03 0.25 -0.75 4.32 3.68 3k6sB1 LYS 125 HB2 -0.12 -0.11 0.11 -0.04 1.87 1.70 3k6sB1 LYS 125 HB3 -0.10 0.28 0.24 -0.04 1.79 2.18 3k6sB1 LYS 125 HG2 -0.06 0.13 0.20 -0.04 1.46 1.69 3k6sB1 LYS 125 HG3 -0.07 -0.11 -0.04 -0.04 1.46 1.20 3k6sB1 LYS 125 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 3k6sB1 LYS 125 HD3 -0.06 0.00 0.08 -0.04 1.68 1.66 3k6sB1 LYS 125 HE2 -0.04 0.10 0.09 -0.04 2.99 3.09 3k6sB1 LYS 125 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 3k6sB1 LYS 126 H -0.08 0.04 -0.67 -0.55 8.42 7.16 3k6sB1 LYS 126 HA -0.09 0.12 0.62 -0.75 4.32 4.21 3k6sB1 LYS 126 HB2 -0.06 0.01 0.02 -0.04 1.87 1.79 3k6sB1 LYS 126 HB3 -0.06 -0.13 0.14 -0.04 1.79 1.70 3k6sB1 LYS 126 HG2 -0.12 0.25 0.02 -0.04 1.46 1.57 3k6sB1 LYS 126 HG3 -0.11 -0.03 -0.51 -0.04 1.46 0.77 3k6sB1 LYS 126 HD2 -0.07 -0.12 -0.16 -0.04 1.69 1.31 3k6sB1 LYS 126 HD3 -0.09 0.04 -0.25 -0.04 1.68 1.34 3k6sB1 LYS 126 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 3k6sB1 LYS 126 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 3k6sB1 LEU 127 H -0.08 0.50 -0.10 -0.55 8.37 8.15 3k6sB1 LEU 127 HA -0.03 0.10 0.83 -0.75 4.35 4.49 3k6sB1 LEU 127 HB2 -0.03 0.08 -0.01 -0.04 1.64 1.65 3k6sB1 LEU 127 HB3 -0.04 0.11 0.22 -0.04 1.64 1.89 3k6sB1 LEU 127 HG -0.01 -0.08 0.01 -0.04 1.64 1.51 3k6sB1 LEU 127 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.86 3k6sB1 LEU 127 HD23 -0.00 0.03 0.07 -0.04 0.89 0.94 3k6sB1 GLY 128 H -0.02 0.11 -0.05 -0.55 8.43 7.92 3k6sB1 GLY 128 HA2 -0.02 0.25 0.90 -0.51 4.01 4.62 3k6sB1 GLY 128 HA3 0.00 0.17 0.24 -0.51 4.01 3.91 3k6sB1 GLY 129 H -0.01 0.12 0.11 -0.55 8.43 8.10 3k6sB1 GLY 129 HA2 -0.02 0.14 0.60 -0.51 4.01 4.23 3k6sB1 GLY 129 HA3 -0.01 0.12 0.32 -0.51 4.01 3.93 3k6sB1 ASP 130 H -0.01 0.07 -0.30 -0.55 8.40 7.61 3k6sB1 ASP 130 HA -0.00 0.21 0.73 -0.75 4.63 4.81 3k6sB1 ASP 130 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 3k6sB1 ASP 130 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 3k6sB1 LEU 131 H -0.01 0.10 -0.52 -0.55 8.37 7.39 3k6sB1 LEU 131 HA 0.02 0.17 0.65 -0.75 4.35 4.43 3k6sB1 LEU 131 HB2 -0.04 0.17 0.19 -0.04 1.64 1.92 3k6sB1 LEU 131 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.63 3k6sB1 LEU 131 HG -0.01 -0.02 0.10 -0.04 1.64 1.67 3k6sB1 LEU 131 HD13 -0.03 0.01 0.05 -0.04 0.93 0.91 3k6sB1 LEU 131 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 3k6sB1 LEU 132 H -0.02 0.34 -0.02 -0.55 8.37 8.12 3k6sB1 LEU 132 HA -0.01 0.16 0.50 -0.75 4.35 4.23 3k6sB1 LEU 132 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 3k6sB1 LEU 132 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.59 3k6sB1 LEU 132 HG -0.04 0.05 -0.02 -0.04 1.64 1.59 3k6sB1 LEU 132 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 3k6sB1 LEU 132 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 3k6sB1 ARG 133 H -0.01 0.03 -0.64 -0.55 8.46 7.29 3k6sB1 ARG 133 HA -0.00 0.12 0.49 -0.75 4.34 4.20 3k6sB1 ARG 133 HB2 -0.00 0.20 0.19 -0.04 1.90 2.24 3k6sB1 ARG 133 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 3k6sB1 ARG 133 HG2 0.00 0.02 -0.11 -0.04 1.67 1.54 3k6sB1 ARG 133 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 3k6sB1 ARG 133 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3k6sB1 ARG 133 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3k6sB1 ALA 134 H 0.01 0.22 -0.51 -0.55 8.40 7.57 3k6sB1 ALA 134 HA 0.02 0.07 0.60 -0.75 4.34 4.27 3k6sB1 ALA 134 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 3k6sB1 LEU 135 H 0.01 0.04 -0.74 -0.55 8.37 7.13 3k6sB1 LEU 135 HA 0.03 0.05 0.69 -0.75 4.35 4.36 3k6sB1 LEU 135 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 3k6sB1 LEU 135 HB3 0.01 -0.06 0.18 -0.04 1.64 1.73 3k6sB1 LEU 135 HG 0.01 0.23 -0.24 -0.04 1.64 1.60 3k6sB1 LEU 135 HD13 0.05 -0.06 0.04 -0.04 0.93 0.92 3k6sB1 LEU 135 HD23 0.01 -0.06 -0.01 -0.04 0.89 0.78 3k6sB1 ASN 136 H -0.00 0.07 -0.40 -0.55 8.53 7.65 3k6sB1 ASN 136 HA -0.01 0.09 0.27 -0.75 4.76 4.35 3k6sB1 ASN 136 HB2 -0.01 0.03 0.18 -0.04 2.88 3.04 3k6sB1 ASN 136 HB3 -0.01 0.02 0.10 -0.04 2.79 2.86 3k6sB1 ASN 136 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3k6sB1 ASN 136 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 3k6sB1 GLU 137 H -0.02 0.05 -0.33 -0.55 8.60 7.76 3k6sB1 GLU 137 HA -0.02 0.00 0.23 -0.75 4.29 3.75 3k6sB1 GLU 137 HB2 -0.04 -0.09 0.08 -0.04 2.09 2.01 3k6sB1 GLU 137 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.90 3k6sB1 GLU 137 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 3k6sB1 GLU 137 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3k6sB1 ILE 138 H -0.08 0.03 -0.10 -0.55 8.25 7.55 3k6sB1 ILE 138 HA -0.09 0.04 0.35 -0.75 4.18 3.72 3k6sB1 ILE 138 HB -0.24 -0.07 0.16 -0.04 1.89 1.70 3k6sB1 ILE 138 HG12 -0.15 0.02 0.08 -0.04 1.49 1.40 3k6sB1 ILE 138 HG13 -0.30 -0.00 0.03 -0.04 1.21 0.89 3k6sB1 ILE 138 HG23 -0.20 -0.01 -0.04 -0.04 0.93 0.63 3k6sB1 ILE 138 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 3k6sB1 THR 139 H -0.07 0.04 0.05 -0.55 8.28 7.75 3k6sB1 THR 139 HA -0.02 0.14 0.54 -0.75 4.39 4.30 3k6sB1 THR 139 HB 0.03 0.04 -0.01 -0.04 4.32 4.35 3k6sB1 THR 139 HG23 0.06 -0.06 -0.18 -0.04 1.22 0.99 3k6sB1 GLU 140 H 0.01 0.03 -0.05 -0.55 8.60 8.05 3k6sB1 GLU 140 HA -0.00 0.30 0.76 -0.75 4.29 4.59 3k6sB1 GLU 140 HB2 0.00 -0.10 0.19 -0.04 2.09 2.14 3k6sB1 GLU 140 HB3 -0.01 0.11 0.04 -0.04 1.99 2.09 3k6sB1 GLU 140 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 3k6sB1 GLU 140 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 3k6sB1 SER 141 H 0.01 0.11 0.10 -0.55 8.46 8.13 3k6sB1 SER 141 HA 0.00 0.05 0.45 -0.75 4.49 4.24 3k6sB1 SER 141 HB2 0.00 0.06 0.11 -0.04 3.95 4.09 3k6sB1 SER 141 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 3k6sB1 GLY 142 H 0.00 0.23 0.25 -0.55 8.43 8.37 3k6sB1 GLY 142 HA2 0.03 0.10 0.68 -0.51 4.01 4.32 3k6sB1 GLY 142 HA3 0.02 -0.06 0.36 -0.51 4.01 3.83 3k6sB1 ARG 143 H 0.00 0.22 0.11 -0.55 8.46 8.24 3k6sB1 ARG 143 HA -0.06 0.27 0.73 -0.75 4.34 4.53 3k6sB1 ARG 143 HB2 -0.04 -0.01 0.09 -0.04 1.90 1.89 3k6sB1 ARG 143 HB3 -0.08 -0.07 -0.04 -0.04 1.80 1.57 3k6sB1 ARG 143 HG2 0.00 0.01 -0.55 -0.04 1.67 1.09 3k6sB1 ARG 143 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.43 3k6sB1 ARG 143 HD2 -0.04 -0.04 -0.34 -0.04 3.22 2.77 3k6sB1 ARG 143 HD3 -0.03 0.18 -0.13 -0.04 3.22 3.21 3k6sB1 ILE 144 H -0.17 0.38 0.25 -0.55 8.25 8.16 3k6sB1 ILE 144 HA -0.22 0.12 0.93 -0.75 4.18 4.25 3k6sB1 ILE 144 HB -0.56 0.10 0.10 -0.04 1.89 1.49 3k6sB1 ILE 144 HG12 -0.27 -0.09 -0.08 -0.04 1.49 1.01 3k6sB1 ILE 144 HG13 -0.18 0.08 -0.13 -0.04 1.21 0.95 3k6sB1 ILE 144 HG23 -1.38 -0.02 -0.18 -0.04 0.93 -0.69 3k6sB1 ILE 144 HD13 -0.13 -0.05 -0.35 -0.04 0.88 0.31 3k6sB1 GLY 145 H -0.13 0.35 0.10 -0.55 8.43 8.20 3k6sB1 GLY 145 HA2 0.26 0.22 0.62 -0.51 4.01 4.60 3k6sB1 GLY 145 HA3 0.01 0.08 0.19 -0.51 4.01 3.78 3k6sB1 PHE 146 H -0.04 0.53 0.23 -0.55 8.34 8.50 3k6sB1 PHE 146 HA -0.35 -0.00 0.97 -0.75 4.62 4.48 3k6sB1 PHE 146 HB2 -0.06 0.01 -0.14 -0.04 3.15 2.93 3k6sB1 PHE 146 HB3 -0.41 -0.04 0.06 -0.04 3.06 2.63 3k6sB1 PHE 146 HD2 -0.09 -0.09 -0.05 -0.04 7.28 7.01 3k6sB1 PHE 146 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.30 3k6sB1 PHE 146 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.19 3k6sB1 GLY 147 H -1.04 0.61 0.21 -0.55 8.43 7.66 3k6sB1 GLY 147 HA2 -0.16 0.06 0.82 -0.51 4.01 4.22 3k6sB1 GLY 147 HA3 0.38 0.01 0.26 -0.51 4.01 4.15 3k6sB1 SER 148 H -0.10 0.37 0.26 -0.55 8.46 8.44 3k6sB1 SER 148 HA -0.09 0.29 0.89 -0.75 4.49 4.83 3k6sB1 SER 148 HB2 0.26 0.06 0.09 -0.04 3.95 4.32 3k6sB1 SER 148 HB3 0.18 -0.03 0.16 -0.04 3.93 4.19 3k6sB1 PHE 149 H -0.16 0.43 0.29 -0.55 8.34 8.35 3k6sB1 PHE 149 HA 0.05 0.00 0.15 -0.75 4.62 4.06 3k6sB1 PHE 149 HB2 0.07 0.07 0.11 -0.04 3.15 3.36 3k6sB1 PHE 149 HB3 0.23 0.09 -0.20 -0.04 3.06 3.14 3k6sB1 PHE 149 HD2 0.04 0.06 -0.43 -0.04 7.28 6.91 3k6sB1 PHE 149 HE2 -0.15 0.03 -0.33 -0.04 7.38 6.88 3k6sB1 PHE 149 HZ -0.95 0.02 -0.10 -0.04 7.32 6.25 3k6sB1 VAL 150 H -0.13 0.12 0.04 -0.55 8.24 7.72 3k6sB1 VAL 150 HA -0.13 0.11 0.87 -0.75 4.13 4.22 3k6sB1 VAL 150 HB -0.45 0.22 0.10 -0.04 2.12 1.94 3k6sB1 VAL 150 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.68 3k6sB1 VAL 150 HG23 -0.95 -0.01 -0.22 -0.04 0.95 -0.27 3k6sB1 ASP 151 H -0.13 0.63 0.34 -0.55 8.40 8.69 3k6sB1 ASP 151 HA 0.04 -0.12 0.50 -0.75 4.63 4.30 3k6sB1 ASP 151 HB2 0.09 0.07 -0.41 -0.04 2.71 2.42 3k6sB1 ASP 151 HB3 0.08 0.23 -0.12 -0.04 2.70 2.84 3k6sB1 LYS 152 H -0.14 0.02 0.09 -0.55 8.42 7.84 3k6sB1 LYS 152 HA -0.13 -0.08 0.22 -0.75 4.32 3.58 3k6sB1 LYS 152 HB2 -0.46 -0.07 0.09 -0.04 1.87 1.38 3k6sB1 LYS 152 HB3 -0.38 0.10 -0.04 -0.04 1.79 1.43 3k6sB1 LYS 152 HG2 -0.03 -0.23 -0.03 -0.04 1.46 1.13 3k6sB1 LYS 152 HG3 -0.15 0.08 -0.07 -0.04 1.46 1.29 3k6sB1 LYS 152 HD2 -0.06 0.18 -0.06 -0.04 1.69 1.71 3k6sB1 LYS 152 HD3 -0.04 0.10 0.06 -0.04 1.68 1.76 3k6sB1 LYS 152 HE2 -0.19 0.08 0.02 -0.04 2.99 2.87 3k6sB1 LYS 152 HE3 -0.81 -0.11 -0.03 -0.04 2.99 2.00 3k6sB1 THR 153 H 0.11 -0.04 0.04 -0.55 8.28 7.85 3k6sB1 THR 153 HA 0.11 0.20 0.31 -0.75 4.39 4.25 3k6sB1 THR 153 HB 0.10 -0.09 0.05 -0.04 4.32 4.34 3k6sB1 THR 153 HG23 0.07 0.04 -0.06 -0.04 1.22 1.23 3k6sB1 VAL 154 H 0.06 -0.05 -0.05 -0.55 8.24 7.65 3k6sB1 VAL 154 HA 0.05 0.11 0.46 -0.75 4.13 4.00 3k6sB1 VAL 154 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 3k6sB1 VAL 154 HG13 0.07 0.03 -0.00 -0.04 0.97 1.02 3k6sB1 VAL 154 HG23 0.07 0.05 0.05 -0.04 0.95 1.07 3k6sB1 LEU 155 H 0.08 0.06 0.15 -0.55 8.37 8.12 3k6sB1 LEU 155 HA 0.13 -0.31 0.39 -0.75 4.35 3.81 3k6sB1 LEU 155 HB2 0.04 0.00 0.06 -0.04 1.64 1.71 3k6sB1 LEU 155 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 3k6sB1 LEU 155 HG 0.06 -0.03 0.13 -0.04 1.64 1.76 3k6sB1 LEU 155 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 3k6sB1 LEU 155 HD23 0.05 -0.03 0.05 -0.04 0.89 0.92 3k6sB1 PRO 156 HA 0.01 0.02 0.26 -0.51 4.44 4.22 3k6sB1 PRO 156 HB2 -0.21 0.01 0.09 -0.04 2.28 2.13 3k6sB1 PRO 156 HB3 -0.06 0.03 0.10 -0.04 2.02 2.04 3k6sB1 PRO 156 HG2 -0.09 0.01 0.01 -0.04 2.03 1.93 3k6sB1 PRO 156 HG3 -0.01 0.09 -0.03 -0.04 2.03 2.03 3k6sB1 PRO 156 HD2 0.03 0.03 0.06 -0.04 3.68 3.76 3k6sB1 PRO 156 HD3 0.11 0.28 0.07 -0.04 3.65 4.07 3k6sB1 PHE 157 H 0.35 0.37 0.02 -0.55 8.34 8.53 3k6sB1 PHE 157 HA -0.06 0.05 0.65 -0.75 4.62 4.50 3k6sB1 PHE 157 HB2 -0.00 0.35 -0.09 -0.04 3.15 3.37 3k6sB1 PHE 157 HB3 -0.05 -0.06 0.02 -0.04 3.06 2.93 3k6sB1 PHE 157 HD2 -0.21 0.09 -0.19 -0.04 7.28 6.93 3k6sB1 PHE 157 HE2 -0.63 -0.01 -0.10 -0.04 7.38 6.59 3k6sB1 PHE 157 HZ -0.26 -0.06 -0.20 -0.04 7.32 6.76 3k6sB1 VAL 158 H 0.11 0.04 -0.28 -0.55 8.24 7.56 3k6sB1 VAL 158 HA 0.04 -0.17 0.29 -0.75 4.13 3.54 3k6sB1 VAL 158 HB 0.07 0.02 0.44 -0.04 2.12 2.61 3k6sB1 VAL 158 HG13 0.09 0.05 -0.25 -0.04 0.97 0.82 3k6sB1 VAL 158 HG23 0.05 0.09 -0.03 -0.04 0.95 1.02 3k6sB1 ASN 159 H 0.03 0.08 0.06 -0.55 8.53 8.15 3k6sB1 ASN 159 HA 0.03 -0.09 0.39 -0.75 4.76 4.34 3k6sB1 ASN 159 HB2 0.03 0.22 0.13 -0.04 2.88 3.23 3k6sB1 ASN 159 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 3k6sB1 ASN 159 HD21 0.02 0.07 -0.07 -0.04 7.03 7.00 3k6sB1 ASN 159 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 3k6sB1 THR 160 H 0.04 -0.04 0.30 -0.55 8.28 8.03 3k6sB1 THR 160 HA -0.04 0.32 0.54 -0.75 4.39 4.45 3k6sB1 THR 160 HB -0.07 0.00 0.04 -0.04 4.32 4.25 3k6sB1 THR 160 HG23 0.04 0.08 0.14 -0.04 1.22 1.44 3k6sB1 HIS 161 H 0.11 0.05 0.22 -0.55 8.41 8.24 3k6sB1 HIS 161 HA 0.03 0.11 -0.06 -0.75 4.63 3.95 3k6sB1 HIS 161 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 3k6sB1 HIS 161 HB3 0.02 -0.12 0.23 -0.04 3.20 3.29 3k6sB1 HIS 161 HD2 0.02 -0.07 0.09 -0.04 6.97 6.96 3k6sB1 HIS 161 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 3k6sB1 PRO 162 HA 0.21 0.15 0.33 -0.51 4.44 4.61 3k6sB1 PRO 162 HB2 0.06 -0.13 0.15 -0.04 2.28 2.32 3k6sB1 PRO 162 HB3 0.07 0.10 0.14 -0.04 2.02 2.29 3k6sB1 PRO 162 HG2 0.04 0.04 0.01 -0.04 2.03 2.09 3k6sB1 PRO 162 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 3k6sB1 PRO 162 HD2 0.05 0.15 0.24 -0.04 3.68 4.09 3k6sB1 PRO 162 HD3 0.08 0.10 -0.41 -0.04 3.65 3.38 3k6sB1 ASP 163 H 0.06 0.22 0.09 -0.55 8.40 8.23 3k6sB1 ASP 163 HA 0.05 -0.06 -0.07 -0.75 4.63 3.79 3k6sB1 ASP 163 HB2 0.03 0.06 0.08 -0.04 2.71 2.85 3k6sB1 ASP 163 HB3 0.03 0.08 0.15 -0.04 2.70 2.92 3k6sB1 LYS 164 H 0.04 0.11 -0.21 -0.55 8.42 7.81 3k6sB1 LYS 164 HA 0.02 0.29 0.52 -0.75 4.32 4.41 3k6sB1 LYS 164 HB2 0.02 -0.08 0.05 -0.04 1.87 1.82 3k6sB1 LYS 164 HB3 0.03 0.13 -0.03 -0.04 1.79 1.88 3k6sB1 LYS 164 HG2 0.02 0.00 -0.26 -0.04 1.46 1.18 3k6sB1 LYS 164 HG3 0.02 0.14 -0.02 -0.04 1.46 1.56 3k6sB1 LYS 164 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 3k6sB1 LYS 164 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.55 3k6sB1 LYS 164 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 3k6sB1 LYS 164 HE3 -0.00 0.16 -0.01 -0.04 2.99 3.09 3k6sB1 LEU 165 H 0.04 0.28 -0.37 -0.55 8.37 7.76 3k6sB1 LEU 165 HA 0.03 0.20 0.31 -0.75 4.35 4.13 3k6sB1 LEU 165 HB2 -0.01 0.04 -0.32 -0.04 1.64 1.32 3k6sB1 LEU 165 HB3 0.02 -0.23 -0.27 -0.04 1.64 1.12 3k6sB1 LEU 165 HG -0.00 -0.03 -0.29 -0.04 1.64 1.28 3k6sB1 LEU 165 HD13 0.00 0.04 0.06 -0.04 0.93 0.99 3k6sB1 LEU 165 HD23 -0.15 0.12 -0.02 -0.04 0.89 0.79 3k6sB1 ARG 166 H 0.03 -0.12 -0.31 -0.55 8.46 7.51 3k6sB1 ARG 166 HA 0.03 0.13 0.62 -0.75 4.34 4.36 3k6sB1 ARG 166 HB2 0.03 0.12 0.07 -0.04 1.90 2.08 3k6sB1 ARG 166 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 3k6sB1 ARG 166 HG2 0.03 0.06 -0.00 -0.04 1.67 1.71 3k6sB1 ARG 166 HG3 0.04 -0.15 -0.02 -0.04 1.67 1.50 3k6sB1 ARG 166 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 3k6sB1 ARG 166 HD3 0.02 0.04 0.01 -0.04 3.22 3.26 3k6sB1 ASN 167 H 0.03 -0.06 -1.06 -0.55 8.53 6.90 3k6sB1 ASN 167 HA 0.04 0.16 0.65 -0.75 4.76 4.86 3k6sB1 ASN 167 HB2 0.03 0.01 -0.23 -0.04 2.88 2.65 3k6sB1 ASN 167 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 3k6sB1 ASN 167 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 3k6sB1 ASN 167 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 3k6sB1 PRO 168 HA 0.03 0.06 0.44 -0.51 4.44 4.46 3k6sB1 PRO 168 HB2 0.07 -0.08 -0.24 -0.04 2.28 1.99 3k6sB1 PRO 168 HB3 0.05 -0.02 -0.05 -0.04 2.02 1.96 3k6sB1 PRO 168 HG2 0.08 0.02 0.00 -0.04 2.03 2.10 3k6sB1 PRO 168 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 3k6sB1 PRO 168 HD2 0.06 0.12 -0.13 -0.04 3.68 3.69 3k6sB1 PRO 168 HD3 0.05 0.11 -0.63 -0.04 3.65 3.14 3k6sB1 CYS 169 H 0.05 0.10 -0.34 -0.55 8.50 7.76 3k6sB1 CYS 169 HA 0.08 0.13 0.18 -0.75 4.58 4.22 3k6sB1 CYS 169 HB2 0.06 0.04 0.05 -0.04 2.97 3.08 3k6sB1 CYS 169 HB3 0.11 -0.30 -0.03 -0.04 2.97 2.71 3k6sB1 PRO 170 HA -0.10 0.13 0.55 -0.51 4.44 4.50 3k6sB1 PRO 170 HB2 -0.51 -0.04 0.23 -0.04 2.28 1.92 3k6sB1 PRO 170 HB3 -0.21 0.05 0.13 -0.04 2.02 1.96 3k6sB1 PRO 170 HG2 -0.53 -0.04 0.15 -0.04 2.03 1.57 3k6sB1 PRO 170 HG3 -0.17 0.16 0.14 -0.04 2.03 2.12 3k6sB1 PRO 170 HD2 -0.60 0.00 0.21 -0.04 3.68 3.25 3k6sB1 PRO 170 HD3 -0.05 0.21 0.13 -0.04 3.65 3.90 3k6sB1 ASN 171 H -0.04 0.32 0.19 -0.55 8.53 8.45 3k6sB1 ASN 171 HA -0.02 0.04 0.36 -0.75 4.76 4.39 3k6sB1 ASN 171 HB2 -0.06 -0.06 -0.30 -0.04 2.88 2.43 3k6sB1 ASN 171 HB3 -0.04 0.20 0.06 -0.04 2.79 2.97 3k6sB1 ASN 171 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 3k6sB1 ASN 171 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 3k6sB1 LYS 172 H 0.02 0.24 -0.59 -0.55 8.42 7.54 3k6sB1 LYS 172 HA 0.05 0.20 0.72 -0.75 4.32 4.53 3k6sB1 LYS 172 HB2 0.22 -0.05 0.02 -0.04 1.87 2.01 3k6sB1 LYS 172 HB3 0.10 -0.01 -0.07 -0.04 1.79 1.78 3k6sB1 LYS 172 HG2 0.08 0.03 -0.05 -0.04 1.46 1.49 3k6sB1 LYS 172 HG3 0.16 0.06 -0.00 -0.04 1.46 1.64 3k6sB1 LYS 172 HD2 0.19 -0.02 0.00 -0.04 1.69 1.82 3k6sB1 LYS 172 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 3k6sB1 LYS 172 HE2 0.08 0.00 -0.01 -0.04 2.99 3.02 3k6sB1 LYS 172 HE3 0.18 0.02 0.01 -0.04 2.99 3.15 3k6sB1 GLU 173 H 0.07 0.02 -0.26 -0.55 8.60 7.88 3k6sB1 GLU 173 HA 0.06 -0.03 0.25 -0.75 4.29 3.82 3k6sB1 GLU 173 HB2 0.03 0.17 -0.20 -0.04 2.09 2.05 3k6sB1 GLU 173 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 3k6sB1 GLU 173 HG2 0.02 0.13 -0.03 -0.04 2.34 2.42 3k6sB1 GLU 173 HG3 0.02 -0.14 -0.30 -0.04 2.34 1.87 3k6sB1 LYS 174 H 0.08 0.03 -0.23 -0.55 8.42 7.74 3k6sB1 LYS 174 HA 0.03 0.22 0.54 -0.75 4.32 4.36 3k6sB1 LYS 174 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 3k6sB1 LYS 174 HB3 0.04 0.01 -0.04 -0.04 1.79 1.75 3k6sB1 LYS 174 HG2 0.07 -0.12 -0.05 -0.04 1.46 1.32 3k6sB1 LYS 174 HG3 0.03 0.05 -0.12 -0.04 1.46 1.38 3k6sB1 LYS 174 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.70 3k6sB1 LYS 174 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 3k6sB1 LYS 174 HE2 -0.09 -0.04 -0.02 -0.04 2.99 2.81 3k6sB1 LYS 174 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3k6sB1 GLU 175 H 0.03 0.24 -0.76 -0.55 8.60 7.56 3k6sB1 GLU 175 HA 0.02 0.06 0.23 -0.75 4.29 3.85 3k6sB1 GLU 175 HB2 0.01 -0.06 -0.25 -0.04 2.09 1.74 3k6sB1 GLU 175 HB3 0.00 0.14 0.14 -0.04 1.99 2.24 3k6sB1 GLU 175 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 3k6sB1 GLU 175 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 3k6sB1 CYS 176 H 0.05 -0.16 -0.23 -0.55 8.50 7.62 3k6sB1 CYS 176 HA 0.03 0.06 0.41 -0.75 4.58 4.32 3k6sB1 CYS 176 HB2 0.09 0.40 -0.16 -0.04 2.97 3.26 3k6sB1 CYS 176 HB3 0.08 -0.19 -0.10 -0.04 2.97 2.73 3k6sB1 GLN 177 H 0.04 0.32 0.09 -0.55 8.47 8.37 3k6sB1 GLN 177 HA 0.01 0.08 0.39 -0.75 4.36 4.08 3k6sB1 GLN 177 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.12 3k6sB1 GLN 177 HB3 -0.05 -0.09 0.13 -0.04 2.02 1.97 3k6sB1 GLN 177 HG2 0.07 0.31 -0.05 -0.04 2.40 2.70 3k6sB1 GLN 177 HG3 0.10 0.00 -0.28 -0.04 2.39 2.17 3k6sB1 GLN 177 HE21 -0.28 -0.07 0.02 -0.04 6.97 6.59 3k6sB1 GLN 177 HE22 -0.18 -0.00 0.05 -0.04 7.69 7.52 3k6sB1 PRO 178 HA 0.08 0.19 0.40 -0.51 4.44 4.60 3k6sB1 PRO 178 HB2 0.07 -0.02 -0.04 -0.04 2.28 2.25 3k6sB1 PRO 178 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 3k6sB1 PRO 178 HG2 0.01 -0.03 0.07 -0.04 2.03 2.03 3k6sB1 PRO 178 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 3k6sB1 PRO 178 HD2 -0.02 0.03 0.16 -0.04 3.68 3.81 3k6sB1 PRO 178 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 3k6sB1 PRO 179 HA 0.20 -0.11 0.50 -0.51 4.44 4.52 3k6sB1 PRO 179 HB2 0.10 -0.02 0.12 -0.04 2.28 2.44 3k6sB1 PRO 179 HB3 0.08 0.09 0.16 -0.04 2.02 2.31 3k6sB1 PRO 179 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 3k6sB1 PRO 179 HG3 0.08 0.01 0.14 -0.04 2.03 2.22 3k6sB1 PRO 179 HD2 0.08 0.17 0.27 -0.04 3.68 4.15 3k6sB1 PRO 179 HD3 0.09 0.14 0.18 -0.04 3.65 4.01 3k6sB1 PHE 180 H 0.05 0.05 0.15 -0.55 8.34 8.04 3k6sB1 PHE 180 HA 0.31 0.19 0.74 -0.75 4.62 5.10 3k6sB1 PHE 180 HB2 0.36 -0.26 0.11 -0.04 3.15 3.32 3k6sB1 PHE 180 HB3 0.15 0.24 -0.17 -0.04 3.06 3.24 3k6sB1 PHE 180 HD2 0.12 0.02 -0.12 -0.04 7.28 7.26 3k6sB1 PHE 180 HE2 0.05 -0.02 -0.29 -0.04 7.38 7.08 3k6sB1 PHE 180 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 3k6sB1 ALA 181 H 0.59 0.00 0.11 -0.55 8.40 8.56 3k6sB1 ALA 181 HA -0.22 -0.22 0.72 -0.75 4.34 3.86 3k6sB1 ALA 181 HB3 -0.87 0.08 -0.25 -0.04 1.41 0.33 3k6sB1 PHE 182 H 0.36 0.10 0.10 -0.55 8.34 8.34 3k6sB1 PHE 182 HA 0.27 0.51 0.64 -0.75 4.62 5.28 3k6sB1 PHE 182 HB2 -0.02 0.07 -0.11 -0.04 3.15 3.05 3k6sB1 PHE 182 HB3 0.06 -0.18 0.06 -0.04 3.06 2.96 3k6sB1 PHE 182 HD2 0.16 -0.04 -0.07 -0.04 7.28 7.29 3k6sB1 PHE 182 HE2 0.15 0.01 -0.19 -0.04 7.38 7.31 3k6sB1 PHE 182 HZ 0.17 0.06 -0.15 -0.04 7.32 7.36 3k6sB1 ARG 183 H 0.04 0.37 0.07 -0.55 8.46 8.38 3k6sB1 ARG 183 HA -0.07 0.29 1.11 -0.75 4.34 4.92 3k6sB1 ARG 183 HB2 -0.11 -0.09 -0.04 -0.04 1.90 1.62 3k6sB1 ARG 183 HB3 -0.15 -0.05 0.16 -0.04 1.80 1.72 3k6sB1 ARG 183 HG2 -0.10 0.03 -0.20 -0.04 1.67 1.36 3k6sB1 ARG 183 HG3 -0.06 0.14 0.05 -0.04 1.67 1.75 3k6sB1 ARG 183 HD2 -0.21 -0.03 -0.02 -0.04 3.22 2.92 3k6sB1 ARG 183 HD3 -0.30 -0.02 -0.02 -0.04 3.22 2.85 3k6sB1 HIS 184 H -0.16 0.43 0.13 -0.55 8.41 8.27 3k6sB1 HIS 184 HA -0.14 0.03 0.66 -0.75 4.63 4.42 3k6sB1 HIS 184 HB2 -0.07 -0.07 0.07 -0.04 3.26 3.15 3k6sB1 HIS 184 HB3 -0.01 -0.01 0.24 -0.04 3.20 3.37 3k6sB1 HIS 184 HD2 0.05 -0.02 -0.09 -0.04 6.97 6.86 3k6sB1 HIS 184 HE1 0.29 -0.01 0.05 -0.04 7.75 8.04 3k6sB1 VAL 185 H -0.11 0.18 0.34 -0.55 8.24 8.10 3k6sB1 VAL 185 HA -0.09 0.08 0.39 -0.75 4.13 3.74 3k6sB1 VAL 185 HB 0.11 -0.07 0.10 -0.04 2.12 2.22 3k6sB1 VAL 185 HG13 -0.18 0.00 -0.05 -0.04 0.97 0.70 3k6sB1 VAL 185 HG23 0.01 0.05 0.07 -0.04 0.95 1.03 3k6sB1 LEU 186 H -0.27 0.31 0.15 -0.55 8.37 8.01 3k6sB1 LEU 186 HA -0.13 0.17 1.00 -0.75 4.35 4.63 3k6sB1 LEU 186 HB2 -0.23 -0.14 0.11 -0.04 1.64 1.34 3k6sB1 LEU 186 HB3 0.05 0.12 0.00 -0.04 1.64 1.77 3k6sB1 LEU 186 HG -0.31 0.05 -0.44 -0.04 1.64 0.90 3k6sB1 LEU 186 HD13 -1.25 -0.03 -0.09 -0.04 0.93 -0.49 3k6sB1 LEU 186 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 3k6sB1 LYS 187 H 0.02 0.11 0.14 -0.55 8.42 8.13 3k6sB1 LYS 187 HA 0.27 0.17 0.76 -0.75 4.32 4.76 3k6sB1 LYS 187 HB2 0.24 0.02 0.08 -0.04 1.87 2.16 3k6sB1 LYS 187 HB3 0.08 -0.07 0.02 -0.04 1.79 1.78 3k6sB1 LYS 187 HG2 0.03 0.05 0.01 -0.04 1.46 1.51 3k6sB1 LYS 187 HG3 0.10 0.37 0.22 -0.04 1.46 2.11 3k6sB1 LYS 187 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 3k6sB1 LYS 187 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.55 3k6sB1 LYS 187 HE2 0.02 0.19 -0.38 -0.04 2.99 2.77 3k6sB1 LYS 187 HE3 0.03 -0.08 -0.15 -0.04 2.99 2.74 3k6sB1 LEU 188 H -0.03 0.26 0.13 -0.55 8.37 8.19 3k6sB1 LEU 188 HA -0.07 0.11 0.22 -0.75 4.35 3.86 3k6sB1 LEU 188 HB2 -0.14 -0.02 0.07 -0.04 1.64 1.51 3k6sB1 LEU 188 HB3 -0.16 -0.06 -0.06 -0.04 1.64 1.33 3k6sB1 LEU 188 HG -0.39 0.11 0.11 -0.04 1.64 1.43 3k6sB1 LEU 188 HD13 -0.87 -0.02 -0.02 -0.04 0.93 -0.02 3k6sB1 LEU 188 HD23 -0.37 -0.02 -0.15 -0.04 0.89 0.31 3k6sB1 THR 189 H -0.06 0.41 0.38 -0.55 8.28 8.46 3k6sB1 THR 189 HA -0.01 0.16 0.94 -0.75 4.39 4.72 3k6sB1 THR 189 HB 0.02 -0.24 0.07 -0.04 4.32 4.12 3k6sB1 THR 189 HG23 0.03 0.03 -0.25 -0.04 1.22 1.00 3k6sB1 ASN 190 H -0.01 0.08 0.18 -0.55 8.53 8.23 3k6sB1 ASN 190 HA -0.03 0.24 0.60 -0.75 4.76 4.81 3k6sB1 ASN 190 HB2 -0.01 -0.11 0.17 -0.04 2.88 2.90 3k6sB1 ASN 190 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 3k6sB1 ASN 190 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 3k6sB1 ASN 190 HD22 -0.00 -0.05 0.04 -0.04 7.74 7.69 3k6sB1 ASN 191 H -0.01 0.00 0.05 -0.55 8.53 8.03 3k6sB1 ASN 191 HA -0.01 0.04 0.36 -0.75 4.76 4.39 3k6sB1 ASN 191 HB2 0.01 -0.25 0.10 -0.04 2.88 2.70 3k6sB1 ASN 191 HB3 0.00 0.08 0.13 -0.04 2.79 2.96 3k6sB1 ASN 191 HD21 0.02 0.12 -0.05 -0.04 7.03 7.08 3k6sB1 ASN 191 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 3k6sB1 SER 192 H -0.00 -0.07 0.23 -0.55 8.46 8.07 3k6sB1 SER 192 HA -0.03 0.34 0.91 -0.75 4.49 4.96 3k6sB1 SER 192 HB2 -0.03 0.00 -0.05 -0.04 3.95 3.83 3k6sB1 SER 192 HB3 -0.04 0.18 -0.03 -0.04 3.93 4.00 3k6sB1 ASN 193 H 0.00 0.05 0.20 -0.55 8.53 8.24 3k6sB1 ASN 193 HA 0.00 0.13 0.54 -0.75 4.76 4.67 3k6sB1 ASN 193 HB2 -0.01 0.09 0.08 -0.04 2.88 3.00 3k6sB1 ASN 193 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 3k6sB1 ASN 193 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 3k6sB1 ASN 193 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 3k6sB1 GLN 194 H 0.02 0.02 -0.10 -0.55 8.47 7.86 3k6sB1 GLN 194 HA -0.02 0.13 0.43 -0.75 4.36 4.15 3k6sB1 GLN 194 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 3k6sB1 GLN 194 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.91 3k6sB1 GLN 194 HG2 0.00 0.02 -0.06 -0.04 2.40 2.33 3k6sB1 GLN 194 HG3 -0.01 0.07 -0.24 -0.04 2.39 2.17 3k6sB1 GLN 194 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.94 3k6sB1 GLN 194 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.58 3k6sB1 PHE 195 H 0.13 -0.01 -0.71 -0.55 8.34 7.21 3k6sB1 PHE 195 HA -0.10 0.13 0.30 -0.75 4.62 4.21 3k6sB1 PHE 195 HB2 -0.07 0.07 -0.09 -0.04 3.15 3.02 3k6sB1 PHE 195 HB3 -0.08 0.11 0.01 -0.04 3.06 3.07 3k6sB1 PHE 195 HD2 -0.10 -0.00 -0.17 -0.04 7.28 6.96 3k6sB1 PHE 195 HE2 -0.10 -0.01 -0.19 -0.04 7.38 7.04 3k6sB1 PHE 195 HZ 0.01 0.07 -0.91 -0.04 7.32 6.45 3k6sB1 GLN 196 H 0.06 0.26 -0.14 -0.55 8.47 8.11 3k6sB1 GLN 196 HA -0.13 0.14 0.45 -0.75 4.36 4.07 3k6sB1 GLN 196 HB2 -0.04 0.07 0.17 -0.04 2.15 2.31 3k6sB1 GLN 196 HB3 -0.07 0.00 0.12 -0.04 2.02 2.04 3k6sB1 GLN 196 HG2 0.01 -0.08 -0.03 -0.04 2.40 2.26 3k6sB1 GLN 196 HG3 0.06 0.30 0.12 -0.04 2.39 2.83 3k6sB1 GLN 196 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 3k6sB1 GLN 196 HE22 -0.03 0.13 0.09 -0.04 7.69 7.84 3k6sB1 THR 197 H -0.08 0.36 -0.21 -0.55 8.28 7.80 3k6sB1 THR 197 HA -0.11 0.05 0.32 -0.75 4.39 3.90 3k6sB1 THR 197 HB -0.07 -0.01 0.05 -0.04 4.32 4.26 3k6sB1 THR 197 HG23 -0.05 0.02 0.06 -0.04 1.22 1.21 3k6sB1 GLU 198 H -0.20 0.30 -0.45 -0.55 8.60 7.70 3k6sB1 GLU 198 HA -0.16 0.06 0.59 -0.75 4.29 4.03 3k6sB1 GLU 198 HB2 -0.26 0.11 0.11 -0.04 2.09 2.01 3k6sB1 GLU 198 HB3 -0.24 0.00 0.03 -0.04 1.99 1.75 3k6sB1 GLU 198 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.15 3k6sB1 GLU 198 HG3 -0.11 -0.04 0.02 -0.04 2.34 2.17 3k6sB1 VAL 199 H -0.32 0.33 -0.42 -0.55 8.24 7.28 3k6sB1 VAL 199 HA -0.50 0.07 0.70 -0.75 4.13 3.65 3k6sB1 VAL 199 HB -0.42 0.31 0.34 -0.04 2.12 2.30 3k6sB1 VAL 199 HG13 -0.54 -0.03 -0.13 -0.04 0.97 0.23 3k6sB1 VAL 199 HG23 -1.04 0.01 -0.03 -0.04 0.95 -0.15 3k6sB1 GLY 200 H -0.22 0.39 0.16 -0.55 8.43 8.22 3k6sB1 GLY 200 HA2 -0.14 0.02 0.35 -0.51 4.01 3.73 3k6sB1 GLY 200 HA3 -0.13 -0.06 0.28 -0.51 4.01 3.59 3k6sB1 LYS 201 H -0.15 0.08 -0.71 -0.55 8.42 7.08 3k6sB1 LYS 201 HA -0.09 -0.07 0.29 -0.75 4.32 3.71 3k6sB1 LYS 201 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.75 3k6sB1 LYS 201 HB3 -0.14 0.15 -0.07 -0.04 1.79 1.69 3k6sB1 LYS 201 HG2 -0.09 0.05 -0.34 -0.04 1.46 1.03 3k6sB1 LYS 201 HG3 -0.08 -0.08 -0.06 -0.04 1.46 1.21 3k6sB1 LYS 201 HD2 -0.11 0.12 0.05 -0.04 1.69 1.71 3k6sB1 LYS 201 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.49 3k6sB1 LYS 201 HE2 -0.07 -0.05 0.00 -0.04 2.99 2.83 3k6sB1 LYS 201 HE3 -0.09 0.02 0.04 -0.04 2.99 2.92 3k6sB1 GLN 202 H -0.14 0.20 -0.07 -0.55 8.47 7.91 3k6sB1 GLN 202 HA -0.08 -0.05 0.41 -0.75 4.36 3.88 3k6sB1 GLN 202 HB2 -0.11 0.04 0.12 -0.04 2.15 2.16 3k6sB1 GLN 202 HB3 -0.10 0.04 0.04 -0.04 2.02 1.96 3k6sB1 GLN 202 HG2 -0.12 -0.03 0.05 -0.04 2.40 2.26 3k6sB1 GLN 202 HG3 -0.13 0.04 0.10 -0.04 2.39 2.36 3k6sB1 GLN 202 HE21 -0.14 -0.05 -0.02 -0.04 6.97 6.72 3k6sB1 GLN 202 HE22 -0.12 0.01 0.02 -0.04 7.69 7.55 3k6sB1 LEU 203 H -0.04 0.06 0.25 -0.55 8.37 8.09 3k6sB1 LEU 203 HA -0.03 0.19 0.87 -0.75 4.35 4.62 3k6sB1 LEU 203 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 3k6sB1 LEU 203 HB3 -0.01 -0.20 0.14 -0.04 1.64 1.54 3k6sB1 LEU 203 HG -0.04 0.16 -0.01 -0.04 1.64 1.70 3k6sB1 LEU 203 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 3k6sB1 LEU 203 HD23 -0.04 0.00 0.00 -0.04 0.89 0.81 3k6sB1 ILE 204 H 0.00 0.05 0.09 -0.55 8.25 7.84 3k6sB1 ILE 204 HA 0.10 0.07 0.18 -0.75 4.18 3.77 3k6sB1 ILE 204 HB 0.06 -0.13 -0.23 -0.04 1.89 1.55 3k6sB1 ILE 204 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.37 3k6sB1 ILE 204 HG13 0.07 0.00 -0.32 -0.04 1.21 0.92 3k6sB1 ILE 204 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3k6sB1 ILE 204 HD13 0.05 0.03 -0.11 -0.04 0.88 0.81 3k6sB1 SER 205 H 0.13 0.09 -0.23 -0.55 8.46 7.90 3k6sB1 SER 205 HA 0.15 0.23 0.48 -0.75 4.49 4.59 3k6sB1 SER 205 HB2 0.43 0.08 -0.24 -0.04 3.95 4.18 3k6sB1 SER 205 HB3 0.14 -0.04 0.10 -0.04 3.93 4.09 3k6sB1 GLY 206 H 0.08 0.31 0.15 -0.55 8.43 8.42 3k6sB1 GLY 206 HA2 0.07 -0.13 0.43 -0.51 4.01 3.87 3k6sB1 GLY 206 HA3 0.08 0.12 0.40 -0.51 4.01 4.09 3k6sB1 ASN 207 H 0.05 0.19 0.21 -0.55 8.53 8.44 3k6sB1 ASN 207 HA 0.05 0.15 0.66 -0.75 4.76 4.86 3k6sB1 ASN 207 HB2 0.07 0.32 0.26 -0.04 2.88 3.49 3k6sB1 ASN 207 HB3 0.04 0.00 -0.14 -0.04 2.79 2.65 3k6sB1 ASN 207 HD21 0.09 -0.00 -0.17 -0.04 7.03 6.91 3k6sB1 ASN 207 HD22 0.06 -0.08 -0.27 -0.04 7.74 7.41 3k6sB1 LEU 208 H 0.04 0.32 0.16 -0.55 8.37 8.35 3k6sB1 LEU 208 HA 0.01 0.11 0.64 -0.75 4.35 4.36 3k6sB1 LEU 208 HB2 0.01 -0.03 -0.20 -0.04 1.64 1.38 3k6sB1 LEU 208 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 3k6sB1 LEU 208 HG 0.02 -0.15 0.06 -0.04 1.64 1.52 3k6sB1 LEU 208 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3k6sB1 LEU 208 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 3k6sB1 ASP 209 H -0.03 0.10 0.02 -0.55 8.40 7.94 3k6sB1 ASP 209 HA -0.03 -0.05 0.30 -0.75 4.63 4.09 3k6sB1 ASP 209 HB2 -0.06 -0.08 0.05 -0.04 2.71 2.57 3k6sB1 ASP 209 HB3 -0.20 0.11 0.15 -0.04 2.70 2.72 3k6sB1 ALA 210 H 0.01 0.00 0.17 -0.55 8.40 8.03 3k6sB1 ALA 210 HA 0.05 0.13 0.38 -0.75 4.34 4.14 3k6sB1 ALA 210 HB3 0.02 -0.02 0.15 -0.04 1.41 1.51 3k6sB1 PRO 211 HA 0.14 -0.28 0.50 -0.51 4.44 4.30 3k6sB1 PRO 211 HB2 -0.13 0.11 -0.16 -0.04 2.28 2.06 3k6sB1 PRO 211 HB3 -0.07 -0.21 0.09 -0.04 2.02 1.79 3k6sB1 PRO 211 HG2 -0.21 0.09 0.04 -0.04 2.03 1.91 3k6sB1 PRO 211 HG3 -0.07 0.02 0.10 -0.04 2.03 2.04 3k6sB1 PRO 211 HD2 0.03 0.08 0.12 -0.04 3.68 3.87 3k6sB1 PRO 211 HD3 -0.00 0.10 0.18 -0.04 3.65 3.89 3k6sB1 GLU 212 H 0.30 0.12 -0.36 -0.55 8.60 8.12 3k6sB1 GLU 212 HA 0.25 0.32 0.61 -0.75 4.29 4.72 3k6sB1 GLU 212 HB2 0.43 -0.01 0.01 -0.04 2.09 2.48 3k6sB1 GLU 212 HB3 0.35 0.18 0.13 -0.04 1.99 2.61 3k6sB1 GLU 212 HG2 0.24 -0.14 -0.11 -0.04 2.34 2.29 3k6sB1 GLU 212 HG3 0.26 -0.04 -0.05 -0.04 2.34 2.47 3k6sB1 GLY 213 H 0.25 0.54 0.23 -0.55 8.43 8.90 3k6sB1 GLY 213 HA2 0.44 0.08 0.92 -0.51 4.01 4.94 3k6sB1 GLY 213 HA3 0.28 -0.01 0.45 -0.51 4.01 4.22 3k6sB1 GLY 214 H 0.35 0.20 -0.27 -0.55 8.43 8.17 3k6sB1 GLY 214 HA2 -0.18 0.14 0.27 -0.51 4.01 3.73 3k6sB1 GLY 214 HA3 0.08 0.13 0.21 -0.51 4.01 3.92 3k6sB1 LEU 215 H 0.23 0.11 -0.20 -0.55 8.37 7.96 3k6sB1 LEU 215 HA 0.00 0.09 0.32 -0.75 4.35 4.01 3k6sB1 LEU 215 HB2 0.29 0.15 0.10 -0.04 1.64 2.14 3k6sB1 LEU 215 HB3 0.15 0.05 -0.02 -0.04 1.64 1.78 3k6sB1 LEU 215 HG 0.31 -0.13 -0.07 -0.04 1.64 1.72 3k6sB1 LEU 215 HD13 0.39 0.07 -0.21 -0.04 0.93 1.15 3k6sB1 LEU 215 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 3k6sB1 ASP 216 H 0.03 0.17 -0.31 -0.55 8.40 7.75 3k6sB1 ASP 216 HA -0.01 0.07 0.38 -0.75 4.63 4.31 3k6sB1 ASP 216 HB2 -0.42 -0.02 0.02 -0.04 2.71 2.25 3k6sB1 ASP 216 HB3 -0.21 0.08 -0.05 -0.04 2.70 2.49 3k6sB1 ALA 217 H -0.13 0.21 -0.42 -0.55 8.40 7.51 3k6sB1 ALA 217 HA -0.42 -0.02 0.30 -0.75 4.34 3.45 3k6sB1 ALA 217 HB3 -0.05 0.09 0.01 -0.04 1.41 1.42 3k6sB1 MET 218 H -0.13 0.28 -0.31 -0.55 8.47 7.75 3k6sB1 MET 218 HA -0.12 0.02 0.23 -0.75 4.52 3.90 3k6sB1 MET 218 HB2 -0.08 0.11 0.12 -0.04 2.15 2.26 3k6sB1 MET 218 HB3 -0.10 -0.00 -0.05 -0.04 2.03 1.84 3k6sB1 MET 218 HG2 -0.08 0.12 0.07 -0.04 2.63 2.70 3k6sB1 MET 218 HG3 -0.11 -0.04 -0.03 -0.04 2.56 2.34 3k6sB1 MET 218 HE3 -0.10 -0.00 -0.09 -0.04 2.10 1.87 3k6sB1 MET 219 H -0.11 0.28 -0.18 -0.55 8.47 7.90 3k6sB1 MET 219 HA -0.13 0.11 0.24 -0.75 4.52 3.99 3k6sB1 MET 219 HB2 -0.07 0.00 0.02 -0.04 2.15 2.06 3k6sB1 MET 219 HB3 -0.07 0.04 -0.17 -0.04 2.03 1.79 3k6sB1 MET 219 HG2 -0.03 0.00 -0.01 -0.04 2.63 2.56 3k6sB1 MET 219 HG3 0.04 -0.10 -0.03 -0.04 2.56 2.43 3k6sB1 MET 219 HE3 -0.01 0.03 0.02 -0.04 2.10 2.11 3k6sB1 GLN 220 H -0.28 0.35 -0.26 -0.55 8.47 7.74 3k6sB1 GLN 220 HA -0.26 -0.10 0.11 -0.75 4.36 3.36 3k6sB1 GLN 220 HB2 -0.76 0.14 -0.00 -0.04 2.15 1.49 3k6sB1 GLN 220 HB3 -0.42 -0.10 -0.08 -0.04 2.02 1.38 3k6sB1 GLN 220 HG2 -0.29 -0.11 -0.06 -0.04 2.40 1.89 3k6sB1 GLN 220 HG3 -0.30 0.18 -0.02 -0.04 2.39 2.21 3k6sB1 GLN 220 HE21 -0.08 -0.17 -0.07 -0.04 6.97 6.61 3k6sB1 GLN 220 HE22 -0.35 0.05 -0.10 -0.04 7.69 7.25 3k6sB1 VAL 221 H -0.40 0.46 -0.67 -0.55 8.24 7.08 3k6sB1 VAL 221 HA -0.03 -0.04 0.41 -0.75 4.13 3.72 3k6sB1 VAL 221 HB -0.18 0.28 0.13 -0.04 2.12 2.31 3k6sB1 VAL 221 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.57 3k6sB1 VAL 221 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 3k6sB1 ALA 222 H -0.20 0.40 -0.01 -0.55 8.40 8.04 3k6sB1 ALA 222 HA -0.32 0.06 0.51 -0.75 4.34 3.83 3k6sB1 ALA 222 HB3 -0.34 -0.00 0.07 -0.04 1.41 1.09 3k6sB1 ALA 223 H -0.12 0.22 -0.40 -0.55 8.40 7.56 3k6sB1 ALA 223 HA -0.13 0.26 0.95 -0.75 4.34 4.66 3k6sB1 ALA 223 HB3 -0.16 -0.01 -0.07 -0.04 1.41 1.13 3k6sB1 CYS 224 H -0.07 0.22 0.03 -0.55 8.50 8.12 3k6sB1 CYS 224 HA -0.05 0.24 0.80 -0.75 4.58 4.81 3k6sB1 CYS 224 HB2 -0.05 -0.06 0.15 -0.04 2.97 2.97 3k6sB1 CYS 224 HB3 -0.11 0.12 -0.07 -0.04 2.97 2.87 3k6sB1 PRO 225 HA 0.15 -0.08 0.68 -0.51 4.44 4.67 3k6sB1 PRO 225 HB2 0.14 0.10 -0.03 -0.04 2.28 2.45 3k6sB1 PRO 225 HB3 0.45 0.03 -0.07 -0.04 2.02 2.38 3k6sB1 PRO 225 HG2 -0.03 0.15 -0.08 -0.04 2.03 2.04 3k6sB1 PRO 225 HG3 0.10 0.13 -0.07 -0.04 2.03 2.16 3k6sB1 PRO 225 HD2 -0.02 0.20 -0.02 -0.04 3.68 3.79 3k6sB1 PRO 225 HD3 -0.06 0.10 -0.25 -0.04 3.65 3.40 3k6sB1 GLU 226 H 0.02 0.09 -0.69 -0.55 8.60 7.47 3k6sB1 GLU 226 HA 0.03 0.13 0.58 -0.75 4.29 4.27 3k6sB1 GLU 226 HB2 0.00 0.01 -0.00 -0.04 2.09 2.07 3k6sB1 GLU 226 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 3k6sB1 GLU 226 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 3k6sB1 GLU 226 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 3k6sB1 GLU 227 H 0.02 0.01 -0.26 -0.55 8.60 7.82 3k6sB1 GLU 227 HA 0.01 0.19 0.71 -0.75 4.29 4.45 3k6sB1 GLU 227 HB2 -0.00 0.05 0.01 -0.04 2.09 2.10 3k6sB1 GLU 227 HB3 0.00 -0.04 0.05 -0.04 1.99 1.97 3k6sB1 GLU 227 HG2 0.01 0.06 -0.08 -0.04 2.34 2.30 3k6sB1 GLU 227 HG3 0.01 -0.12 -0.55 -0.04 2.34 1.63 3k6sB1 ILE 228 H 0.03 -0.23 0.18 -0.55 8.25 7.68 3k6sB1 ILE 228 HA -0.19 0.20 0.93 -0.75 4.18 4.37 3k6sB1 ILE 228 HB 0.10 -0.07 0.08 -0.04 1.89 1.97 3k6sB1 ILE 228 HG12 -0.51 0.01 -0.04 -0.04 1.49 0.91 3k6sB1 ILE 228 HG13 -0.07 -0.09 -0.16 -0.04 1.21 0.85 3k6sB1 ILE 228 HG23 -0.08 0.06 -0.06 -0.04 0.93 0.81 3k6sB1 ILE 228 HD13 0.11 0.01 0.01 -0.04 0.88 0.97 3k6sB1 GLY 229 H 0.10 -0.08 0.23 -0.55 8.43 8.14 3k6sB1 GLY 229 HA2 0.09 0.10 0.45 -0.51 4.01 4.15 3k6sB1 GLY 229 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 3k6sB1 TRP 230 H 0.18 0.25 0.15 -0.55 7.97 8.01 3k6sB1 TRP 230 HA 0.04 0.09 0.63 -0.75 4.62 4.63 3k6sB1 TRP 230 HB2 -0.01 -0.11 -0.11 -0.04 3.23 2.95 3k6sB1 TRP 230 HB3 -0.00 0.21 -0.09 -0.04 3.23 3.30 3k6sB1 TRP 230 HD1 -0.03 -0.26 -0.36 -0.04 7.22 6.52 3k6sB1 TRP 230 HE1 -0.10 -0.02 -0.17 -0.04 10.20 9.86 3k6sB1 TRP 230 HE3 0.01 0.06 0.03 -0.04 7.59 7.65 3k6sB1 TRP 230 HZ2 -0.30 -0.09 -0.18 -0.04 7.44 6.83 3k6sB1 TRP 230 HZ3 0.03 0.07 0.02 -0.04 7.13 7.21 3k6sB1 TRP 230 HH2 0.04 -0.02 -0.26 -0.04 7.19 6.91 3k6sB1 ARG 231 H 0.24 0.16 0.10 -0.55 8.46 8.40 3k6sB1 ARG 231 HA 0.10 0.03 0.48 -0.75 4.34 4.20 3k6sB1 ARG 231 HB2 0.08 0.01 0.07 -0.04 1.90 2.03 3k6sB1 ARG 231 HB3 0.16 0.18 0.04 -0.04 1.80 2.15 3k6sB1 ARG 231 HG2 0.08 0.09 -0.04 -0.04 1.67 1.77 3k6sB1 ARG 231 HG3 0.09 -0.18 0.01 -0.04 1.67 1.54 3k6sB1 ARG 231 HD2 0.06 -0.02 0.08 -0.04 3.22 3.29 3k6sB1 ARG 231 HD3 0.05 0.05 -0.02 -0.04 3.22 3.25 3k6sB1 ASN 232 H 0.08 0.09 0.13 -0.55 8.53 8.28 3k6sB1 ASN 232 HA 0.06 0.23 0.50 -0.75 4.76 4.79 3k6sB1 ASN 232 HB2 0.05 -0.01 0.09 -0.04 2.88 2.97 3k6sB1 ASN 232 HB3 0.04 -0.04 0.08 -0.04 2.79 2.83 3k6sB1 ASN 232 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 3k6sB1 ASN 232 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 3k6sB1 VAL 233 H 0.09 -0.00 -0.63 -0.55 8.24 7.15 3k6sB1 VAL 233 HA -0.00 0.18 0.93 -0.75 4.13 4.49 3k6sB1 VAL 233 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 3k6sB1 VAL 233 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 3k6sB1 VAL 233 HG23 0.06 -0.03 -0.08 -0.04 0.95 0.85 3k6sB1 THR 234 H 0.11 0.20 0.09 -0.55 8.28 8.14 3k6sB1 THR 234 HA 0.04 0.26 0.81 -0.75 4.39 4.75 3k6sB1 THR 234 HB 0.14 0.09 0.19 -0.04 4.32 4.69 3k6sB1 THR 234 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.19 3k6sB1 ARG 235 H 0.03 0.26 0.07 -0.55 8.46 8.26 3k6sB1 ARG 235 HA 0.40 0.17 0.71 -0.75 4.34 4.86 3k6sB1 ARG 235 HB2 -0.16 0.29 0.10 -0.04 1.90 2.09 3k6sB1 ARG 235 HB3 -0.26 -0.10 -0.01 -0.04 1.80 1.38 3k6sB1 ARG 235 HG2 0.51 -0.01 -0.11 -0.04 1.67 2.02 3k6sB1 ARG 235 HG3 0.07 -0.05 -0.75 -0.04 1.67 0.90 3k6sB1 ARG 235 HD2 -0.38 0.29 -0.14 -0.04 3.22 2.95 3k6sB1 ARG 235 HD3 -0.78 -0.16 -0.11 -0.04 3.22 2.13 3k6sB1 LEU 236 H 0.18 0.28 0.08 -0.55 8.37 8.38 3k6sB1 LEU 236 HA -0.00 0.18 1.03 -0.75 4.35 4.81 3k6sB1 LEU 236 HB2 0.05 -0.15 0.04 -0.04 1.64 1.54 3k6sB1 LEU 236 HB3 -0.00 0.05 -0.03 -0.04 1.64 1.62 3k6sB1 LEU 236 HG -0.09 0.19 0.04 -0.04 1.64 1.74 3k6sB1 LEU 236 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 3k6sB1 LEU 236 HD23 -0.21 -0.03 -0.05 -0.04 0.89 0.55 3k6sB1 LEU 237 H -0.01 0.37 -0.04 -0.55 8.37 8.15 3k6sB1 LEU 237 HA 0.20 0.21 0.96 -0.75 4.35 4.97 3k6sB1 LEU 237 HB2 -0.00 -0.00 -0.16 -0.04 1.64 1.43 3k6sB1 LEU 237 HB3 0.06 -0.10 -0.03 -0.04 1.64 1.53 3k6sB1 LEU 237 HG 0.32 0.03 -0.02 -0.04 1.64 1.93 3k6sB1 LEU 237 HD13 0.33 0.07 -0.41 -0.04 0.93 0.87 3k6sB1 LEU 237 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 3k6sB1 VAL 238 H 0.08 0.34 0.23 -0.55 8.24 8.34 3k6sB1 VAL 238 HA -0.07 -0.20 0.91 -0.75 4.13 4.02 3k6sB1 VAL 238 HB -0.02 0.05 -0.07 -0.04 2.12 2.04 3k6sB1 VAL 238 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.89 3k6sB1 VAL 238 HG23 -0.11 0.07 -0.12 -0.04 0.95 0.75 3k6sB1 PHE 239 H -0.01 0.09 -0.00 -0.55 8.34 7.87 3k6sB1 PHE 239 HA -0.02 0.16 0.71 -0.75 4.62 4.72 3k6sB1 PHE 239 HB2 -0.19 -0.03 0.00 -0.04 3.15 2.90 3k6sB1 PHE 239 HB3 -0.14 -0.07 -0.02 -0.04 3.06 2.79 3k6sB1 PHE 239 HD2 -0.12 -0.01 -0.12 -0.04 7.28 6.99 3k6sB1 PHE 239 HE2 -0.11 0.05 -0.12 -0.04 7.38 7.17 3k6sB1 PHE 239 HZ 0.02 -0.16 -0.08 -0.04 7.32 7.06 3k6sB1 ALA 240 H -0.52 0.33 0.26 -0.55 8.40 7.92 3k6sB1 ALA 240 HA -0.06 0.32 0.86 -0.75 4.34 4.71 3k6sB1 ALA 240 HB3 -0.19 0.01 0.01 -0.04 1.41 1.20 3k6sB1 THR 241 H 0.05 0.31 0.20 -0.55 8.28 8.29 3k6sB1 THR 241 HA 0.00 0.06 0.60 -0.75 4.39 4.29 3k6sB1 THR 241 HB 0.02 0.17 -0.08 -0.04 4.32 4.38 3k6sB1 THR 241 HG23 0.48 0.00 -0.04 -0.04 1.22 1.63 3k6sB1 ASP 242 H 0.07 0.21 0.07 -0.55 8.40 8.20 3k6sB1 ASP 242 HA 0.12 0.04 0.89 -0.75 4.63 4.93 3k6sB1 ASP 242 HB2 0.07 0.00 0.24 -0.04 2.71 2.98 3k6sB1 ASP 242 HB3 0.07 0.01 0.11 -0.04 2.70 2.84 3k6sB1 ASP 243 H 0.22 0.35 -0.48 -0.55 8.40 7.95 3k6sB1 ASP 243 HA 0.13 0.11 0.55 -0.75 4.63 4.67 3k6sB1 ASP 243 HB2 0.19 -0.05 -0.10 -0.04 2.71 2.71 3k6sB1 ASP 243 HB3 0.17 -0.00 0.08 -0.04 2.70 2.90 3k6sB1 GLY 244 H 0.14 0.12 0.09 -0.55 8.43 8.24 3k6sB1 GLY 244 HA2 0.27 0.14 0.36 -0.51 4.01 4.27 3k6sB1 GLY 244 HA3 0.09 0.02 0.43 -0.51 4.01 4.03 3k6sB1 PHE 245 H -0.15 0.25 0.13 -0.55 8.34 8.02 3k6sB1 PHE 245 HA 0.22 0.06 0.63 -0.75 4.62 4.78 3k6sB1 PHE 245 HB2 0.14 -0.02 -0.05 -0.04 3.15 3.17 3k6sB1 PHE 245 HB3 0.24 0.15 -0.19 -0.04 3.06 3.23 3k6sB1 PHE 245 HD2 0.05 -0.08 -0.19 -0.04 7.28 7.02 3k6sB1 PHE 245 HE2 -0.12 -0.00 -0.06 -0.04 7.38 7.15 3k6sB1 PHE 245 HZ -0.11 0.06 -0.05 -0.04 7.32 7.18 3k6sB1 HIS 246 H 0.30 0.22 0.30 -0.55 8.41 8.69 3k6sB1 HIS 246 HA -0.59 0.12 0.72 -0.75 4.63 4.13 3k6sB1 HIS 246 HB2 -0.14 -0.09 0.18 -0.04 3.26 3.17 3k6sB1 HIS 246 HB3 -0.80 0.01 -0.04 -0.04 3.20 2.33 3k6sB1 HIS 246 HD2 -0.23 -0.02 -0.03 -0.04 6.97 6.64 3k6sB1 HIS 246 HE1 -0.04 0.13 -0.32 -0.04 7.75 7.48 3k6sB1 PHE 247 H -1.09 0.18 0.18 -0.55 8.34 7.06 3k6sB1 PHE 247 HA 0.11 0.27 0.81 -0.75 4.62 5.05 3k6sB1 PHE 247 HB2 0.00 -0.15 0.14 -0.04 3.15 3.10 3k6sB1 PHE 247 HB3 0.05 0.07 -0.04 -0.04 3.06 3.10 3k6sB1 PHE 247 HD2 -0.12 0.12 -0.12 -0.04 7.28 7.12 3k6sB1 PHE 247 HE2 -0.35 0.03 0.02 -0.04 7.38 7.04 3k6sB1 PHE 247 HZ -0.21 0.01 0.02 -0.04 7.32 7.10 3k6sB1 ALA 248 H 0.24 0.20 -0.15 -0.55 8.40 8.15 3k6sB1 ALA 248 HA 0.12 -0.05 0.31 -0.75 4.34 3.97 3k6sB1 ALA 248 HB3 0.07 0.03 0.01 -0.04 1.41 1.49 3k6sB1 GLY 249 H 0.04 0.11 0.15 -0.55 8.43 8.19 3k6sB1 GLY 249 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 3k6sB1 GLY 249 HA3 0.04 0.25 0.69 -0.51 4.01 4.48 3k6sB1 ASP 250 H -0.05 0.43 -0.34 -0.55 8.40 7.89 3k6sB1 ASP 250 HA -0.02 0.15 0.52 -0.75 4.63 4.52 3k6sB1 ASP 250 HB2 -0.27 0.03 0.02 -0.04 2.71 2.44 3k6sB1 ASP 250 HB3 0.09 0.00 0.05 -0.04 2.70 2.80 3k6sB1 GLY 251 H 0.08 -0.04 -0.16 -0.55 8.43 7.76 3k6sB1 GLY 251 HA2 0.19 0.13 0.41 -0.51 4.01 4.23 3k6sB1 GLY 251 HA3 0.11 0.05 0.28 -0.51 4.01 3.94 3k6sB1 LYS 252 H 0.05 0.17 -0.43 -0.55 8.42 7.65 3k6sB1 LYS 252 HA 0.03 0.07 0.24 -0.75 4.32 3.91 3k6sB1 LYS 252 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3k6sB1 LYS 252 HB3 0.02 0.10 -0.00 -0.04 1.79 1.86 3k6sB1 LYS 252 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 3k6sB1 LYS 252 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 3k6sB1 LYS 252 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3k6sB1 LYS 252 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3k6sB1 LYS 252 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3k6sB1 LYS 252 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3k6sB1 LEU 253 H 0.08 0.31 -0.57 -0.55 8.37 7.64 3k6sB1 LEU 253 HA 0.02 0.06 0.49 -0.75 4.35 4.17 3k6sB1 LEU 253 HB2 0.10 0.09 0.11 -0.04 1.64 1.90 3k6sB1 LEU 253 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 3k6sB1 LEU 253 HG 0.00 -0.05 0.06 -0.04 1.64 1.61 3k6sB1 LEU 253 HD13 -0.12 0.01 0.07 -0.04 0.93 0.85 3k6sB1 LEU 253 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 3k6sB1 GLY 254 H 0.16 0.26 -0.13 -0.55 8.43 8.17 3k6sB1 GLY 254 HA2 0.10 0.15 0.60 -0.51 4.01 4.36 3k6sB1 GLY 254 HA3 0.15 0.03 0.36 -0.51 4.01 4.04 3k6sB1 ALA 255 H 0.05 0.28 -0.76 -0.55 8.40 7.42 3k6sB1 ALA 255 HA 0.03 0.02 0.21 -0.75 4.34 3.85 3k6sB1 ALA 255 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 3k6sB1 ILE 256 H 0.05 0.31 -0.29 -0.55 8.25 7.76 3k6sB1 ILE 256 HA 0.02 0.15 0.84 -0.75 4.18 4.44 3k6sB1 ILE 256 HB 0.01 -0.12 -0.19 -0.04 1.89 1.55 3k6sB1 ILE 256 HG12 0.06 0.08 -0.12 -0.04 1.49 1.47 3k6sB1 ILE 256 HG13 0.04 -0.25 -0.05 -0.04 1.21 0.91 3k6sB1 ILE 256 HG23 0.04 0.15 -0.13 -0.04 0.93 0.95 3k6sB1 ILE 256 HD13 0.02 0.01 -0.11 -0.04 0.88 0.75 3k6sB1 LEU 257 H 0.01 0.24 -0.05 -0.55 8.37 8.02 3k6sB1 LEU 257 HA -0.00 0.13 0.75 -0.75 4.35 4.47 3k6sB1 LEU 257 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 3k6sB1 LEU 257 HB3 0.00 0.01 0.15 -0.04 1.64 1.76 3k6sB1 LEU 257 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 3k6sB1 LEU 257 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.53 3k6sB1 LEU 257 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 3k6sB1 THR 258 H -0.02 0.10 -0.28 -0.55 8.28 7.54 3k6sB1 THR 258 HA -0.01 0.22 0.85 -0.75 4.39 4.69 3k6sB1 THR 258 HB 0.02 0.11 0.03 -0.04 4.32 4.44 3k6sB1 THR 258 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3k6sB1 PRO 259 HA -0.13 -0.05 0.17 -0.51 4.44 3.92 3k6sB1 PRO 259 HB2 -0.04 0.11 -0.01 -0.04 2.28 2.31 3k6sB1 PRO 259 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.98 3k6sB1 PRO 259 HG2 -0.01 0.07 -0.06 -0.04 2.03 1.99 3k6sB1 PRO 259 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 3k6sB1 PRO 259 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 3k6sB1 PRO 259 HD3 -0.02 0.31 0.15 -0.04 3.65 4.05 3k6sB1 ASN 260 H -0.12 0.06 0.03 -0.55 8.53 7.95 3k6sB1 ASN 260 HA -0.15 0.12 0.56 -0.75 4.76 4.54 3k6sB1 ASN 260 HB2 -0.20 0.11 -0.27 -0.04 2.88 2.47 3k6sB1 ASN 260 HB3 -0.01 -0.09 0.07 -0.04 2.79 2.72 3k6sB1 ASN 260 HD21 0.23 0.02 -0.08 -0.04 7.03 7.17 3k6sB1 ASN 260 HD22 0.24 0.00 -0.06 -0.04 7.74 7.88 3k6sB1 ASP 261 H 0.45 0.13 0.14 -0.55 8.40 8.57 3k6sB1 ASP 261 HA 0.09 0.15 0.56 -0.75 4.63 4.68 3k6sB1 ASP 261 HB2 0.11 0.04 0.03 -0.04 2.71 2.85 3k6sB1 ASP 261 HB3 0.15 0.07 0.07 -0.04 2.70 2.94 3k6sB1 GLY 262 H 0.15 0.05 -0.02 -0.55 8.43 8.06 3k6sB1 GLY 262 HA2 0.03 -0.03 0.19 -0.51 4.01 3.70 3k6sB1 GLY 262 HA3 0.03 0.27 0.81 -0.51 4.01 4.60 3k6sB1 ARG 263 H 0.02 0.05 -0.08 -0.55 8.46 7.89 3k6sB1 ARG 263 HA -0.15 0.26 0.85 -0.75 4.34 4.54 3k6sB1 ARG 263 HB2 0.02 -0.08 -0.02 -0.04 1.90 1.78 3k6sB1 ARG 263 HB3 -0.29 0.09 -0.10 -0.04 1.80 1.45 3k6sB1 ARG 263 HG2 -0.07 0.18 -0.05 -0.04 1.67 1.69 3k6sB1 ARG 263 HG3 -0.02 -0.04 -0.26 -0.04 1.67 1.31 3k6sB1 ARG 263 HD2 0.06 -0.05 -0.07 -0.04 3.22 3.12 3k6sB1 ARG 263 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 3k6sB1 CYS 264 H -0.27 0.17 -0.00 -0.55 8.50 7.85 3k6sB1 CYS 264 HA -0.29 0.04 0.57 -0.75 4.58 4.15 3k6sB1 CYS 264 HB2 -0.14 -0.11 0.03 -0.04 2.97 2.71 3k6sB1 CYS 264 HB3 -0.21 0.05 0.06 -0.04 2.97 2.83 3k6sB1 HIS 265 H -0.07 0.07 -0.01 -0.55 8.41 7.85 3k6sB1 HIS 265 HA -0.02 0.24 0.82 -0.75 4.63 4.91 3k6sB1 HIS 265 HB2 -0.05 -0.07 0.13 -0.04 3.26 3.23 3k6sB1 HIS 265 HB3 -0.02 0.05 0.03 -0.04 3.20 3.22 3k6sB1 HIS 265 HD2 -0.10 -0.03 -0.09 -0.04 6.97 6.71 3k6sB1 HIS 265 HE1 -0.02 -0.00 -0.12 -0.04 7.75 7.57 3k6sB1 LEU 266 H 0.03 0.23 -0.03 -0.55 8.37 8.05 3k6sB1 LEU 266 HA 0.06 0.15 0.80 -0.75 4.35 4.61 3k6sB1 LEU 266 HB2 0.08 -0.23 -0.06 -0.04 1.64 1.39 3k6sB1 LEU 266 HB3 0.13 -0.03 -0.24 -0.04 1.64 1.46 3k6sB1 LEU 266 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 3k6sB1 LEU 266 HD13 0.04 -0.02 -0.27 -0.04 0.93 0.64 3k6sB1 LEU 266 HD23 0.14 0.01 -0.16 -0.04 0.89 0.84 3k6sB1 GLU 267 H 0.03 0.09 0.20 -0.55 8.60 8.38 3k6sB1 GLU 267 HA 0.03 0.25 0.90 -0.75 4.29 4.72 3k6sB1 GLU 267 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 3k6sB1 GLU 267 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 3k6sB1 GLU 267 HG2 0.01 0.03 0.13 -0.04 2.34 2.47 3k6sB1 GLU 267 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 3k6sB1 ASP 268 H 0.03 -0.09 0.11 -0.55 8.40 7.89 3k6sB1 ASP 268 HA 0.02 0.26 0.78 -0.75 4.63 4.93 3k6sB1 ASP 268 HB2 -0.00 0.07 0.15 -0.04 2.71 2.89 3k6sB1 ASP 268 HB3 0.00 0.06 -0.11 -0.04 2.70 2.62 3k6sB1 ASN 269 H 0.05 0.18 -0.11 -0.55 8.53 8.10 3k6sB1 ASN 269 HA 0.09 0.02 0.27 -0.75 4.76 4.38 3k6sB1 ASN 269 HB2 0.05 0.13 -0.11 -0.04 2.88 2.91 3k6sB1 ASN 269 HB3 0.13 0.11 0.30 -0.04 2.79 3.28 3k6sB1 ASN 269 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 3k6sB1 ASN 269 HD22 0.06 0.04 -0.04 -0.04 7.74 7.75 3k6sB1 LEU 270 H 0.07 -0.14 -0.42 -0.55 8.37 7.33 3k6sB1 LEU 270 HA 0.16 0.24 0.89 -0.75 4.35 4.89 3k6sB1 LEU 270 HB2 0.02 0.17 -0.15 -0.04 1.64 1.64 3k6sB1 LEU 270 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.50 3k6sB1 LEU 270 HG 0.12 -0.04 0.08 -0.04 1.64 1.76 3k6sB1 LEU 270 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 3k6sB1 LEU 270 HD23 -0.21 -0.00 -0.26 -0.04 0.89 0.39 3k6sB1 TYR 271 H 0.56 0.41 0.22 -0.55 8.29 8.93 3k6sB1 TYR 271 HA 0.08 -0.00 0.41 -0.75 4.56 4.29 3k6sB1 TYR 271 HB2 0.03 -0.16 0.08 -0.04 3.06 2.97 3k6sB1 TYR 271 HB3 0.22 0.12 0.13 -0.04 2.98 3.41 3k6sB1 TYR 271 HD2 0.13 0.01 0.05 -0.04 7.15 7.30 3k6sB1 TYR 271 HE2 0.16 -0.09 -0.00 -0.04 6.85 6.87 3k6sB1 LYS 272 H 0.02 0.21 0.20 -0.55 8.42 8.30 3k6sB1 LYS 272 HA -0.25 0.13 0.40 -0.75 4.32 3.85 3k6sB1 LYS 272 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 3k6sB1 LYS 272 HB3 -0.07 0.01 0.25 -0.04 1.79 1.94 3k6sB1 LYS 272 HG2 -0.24 0.08 0.15 -0.04 1.46 1.40 3k6sB1 LYS 272 HG3 -0.15 0.06 -0.33 -0.04 1.46 1.00 3k6sB1 LYS 272 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 3k6sB1 LYS 272 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.60 3k6sB1 LYS 272 HE2 -0.10 0.03 0.00 -0.04 2.99 2.88 3k6sB1 LYS 272 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 3k6sB1 ARG 273 H 0.13 -0.10 0.14 -0.55 8.46 8.07 3k6sB1 ARG 273 HA 0.04 0.28 0.92 -0.75 4.34 4.82 3k6sB1 ARG 273 HB2 -0.07 -0.08 0.04 -0.04 1.90 1.75 3k6sB1 ARG 273 HB3 -0.05 0.10 0.01 -0.04 1.80 1.82 3k6sB1 ARG 273 HG2 0.04 -0.11 -0.11 -0.04 1.67 1.44 3k6sB1 ARG 273 HG3 0.07 0.01 0.05 -0.04 1.67 1.77 3k6sB1 ARG 273 HD2 0.01 0.13 0.00 -0.04 3.22 3.32 3k6sB1 ARG 273 HD3 0.01 0.06 -0.01 -0.04 3.22 3.23 3k6sB1 SER 274 H 0.24 -0.08 0.04 -0.55 8.46 8.11 3k6sB1 SER 274 HA 0.15 0.14 0.17 -0.75 4.49 4.20 3k6sB1 SER 274 HB2 -0.11 0.05 -0.01 -0.04 3.95 3.84 3k6sB1 SER 274 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 3k6sB1 ASN 275 H 0.14 -0.06 -0.73 -0.55 8.53 7.34 3k6sB1 ASN 275 HA 0.06 0.10 0.60 -0.75 4.76 4.77 3k6sB1 ASN 275 HB2 0.07 0.02 -0.05 -0.04 2.88 2.87 3k6sB1 ASN 275 HB3 0.06 0.08 -0.04 -0.04 2.79 2.85 3k6sB1 ASN 275 HD21 0.07 0.04 -0.03 -0.04 7.03 7.08 3k6sB1 ASN 275 HD22 0.04 0.08 -0.05 -0.04 7.74 7.77 3k6sB1 GLU 276 H 0.09 0.10 -0.12 -0.55 8.60 8.13 3k6sB1 GLU 276 HA 0.07 0.13 0.66 -0.75 4.29 4.39 3k6sB1 GLU 276 HB2 0.07 0.02 0.21 -0.04 2.09 2.35 3k6sB1 GLU 276 HB3 0.06 -0.02 0.21 -0.04 1.99 2.20 3k6sB1 GLU 276 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 3k6sB1 GLU 276 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 3k6sB1 PHE 277 H 0.12 0.41 -0.75 -0.55 8.34 7.57 3k6sB1 PHE 277 HA -0.00 0.12 0.66 -0.75 4.62 4.64 3k6sB1 PHE 277 HB2 0.00 0.09 -0.29 -0.04 3.15 2.91 3k6sB1 PHE 277 HB3 -0.01 0.08 -0.39 -0.04 3.06 2.69 3k6sB1 PHE 277 HD2 -0.07 0.00 -0.14 -0.04 7.28 7.04 3k6sB1 PHE 277 HE2 -0.10 -0.31 -0.00 -0.04 7.38 6.93 3k6sB1 PHE 277 HZ -0.06 -0.10 -0.07 -0.04 7.32 7.04 3k6sB1 ASP 278 H -0.64 0.51 0.07 -0.55 8.40 7.79 3k6sB1 ASP 278 HA -0.17 0.09 0.42 -0.75 4.63 4.21 3k6sB1 ASP 278 HB2 -0.15 0.09 -0.32 -0.04 2.71 2.30 3k6sB1 ASP 278 HB3 -0.28 -0.10 -0.18 -0.04 2.70 2.10 3k6sB1 TYR 279 H 0.15 -0.06 0.04 -0.55 8.29 7.87 3k6sB1 TYR 279 HA -0.08 0.17 0.30 -0.75 4.56 4.20 3k6sB1 TYR 279 HB2 -0.02 -0.17 -0.37 -0.04 3.06 2.46 3k6sB1 TYR 279 HB3 0.03 0.09 -0.40 -0.04 2.98 2.67 3k6sB1 TYR 279 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 3k6sB1 TYR 279 HE2 -0.35 -0.05 -0.00 -0.04 6.85 6.41 3k6sB1 PRO 280 HA 0.03 0.02 0.51 -0.51 4.44 4.50 3k6sB1 PRO 280 HB2 0.08 0.05 -0.07 -0.04 2.28 2.30 3k6sB1 PRO 280 HB3 0.06 0.08 0.01 -0.04 2.02 2.13 3k6sB1 PRO 280 HG2 0.05 0.22 -0.29 -0.04 2.03 1.97 3k6sB1 PRO 280 HG3 0.14 0.06 0.01 -0.04 2.03 2.20 3k6sB1 PRO 280 HD2 0.12 -0.01 -0.03 -0.04 3.68 3.71 3k6sB1 PRO 280 HD3 0.05 0.23 0.11 -0.04 3.65 4.00 3k6sB1 SER 281 H 0.03 0.15 0.19 -0.55 8.46 8.28 3k6sB1 SER 281 HA 0.08 -0.07 0.48 -0.75 4.49 4.24 3k6sB1 SER 281 HB2 -0.01 0.01 0.15 -0.04 3.95 4.07 3k6sB1 SER 281 HB3 0.01 0.10 0.17 -0.04 3.93 4.16 3k6sB1 VAL 282 H -0.04 0.16 0.18 -0.55 8.24 7.99 3k6sB1 VAL 282 HA 0.02 0.14 0.41 -0.75 4.13 3.95 3k6sB1 VAL 282 HB -0.32 0.02 0.13 -0.04 2.12 1.91 3k6sB1 VAL 282 HG13 -0.16 0.01 0.08 -0.04 0.97 0.86 3k6sB1 VAL 282 HG23 -0.08 0.03 -0.07 -0.04 0.95 0.78 3k6sB1 GLY 283 H -0.05 0.07 -0.14 -0.55 8.43 7.77 3k6sB1 GLY 283 HA2 -0.04 0.16 0.48 -0.51 4.01 4.10 3k6sB1 GLY 283 HA3 -0.05 0.10 0.27 -0.51 4.01 3.83 3k6sB1 GLN 284 H -0.00 0.33 -0.69 -0.55 8.47 7.56 3k6sB1 GLN 284 HA 0.01 0.16 0.48 -0.75 4.36 4.25 3k6sB1 GLN 284 HB2 0.00 -0.11 0.05 -0.04 2.15 2.05 3k6sB1 GLN 284 HB3 0.02 0.14 -0.02 -0.04 2.02 2.12 3k6sB1 GLN 284 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 3k6sB1 GLN 284 HG3 0.03 0.05 0.13 -0.04 2.39 2.56 3k6sB1 GLN 284 HE21 0.04 0.31 -0.19 -0.04 6.97 7.08 3k6sB1 GLN 284 HE22 0.04 0.05 -0.13 -0.04 7.69 7.61 3k6sB1 LEU 285 H -0.01 0.12 -0.56 -0.55 8.37 7.37 3k6sB1 LEU 285 HA -0.04 0.16 0.91 -0.75 4.35 4.63 3k6sB1 LEU 285 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 3k6sB1 LEU 285 HB3 -0.07 0.05 -0.03 -0.04 1.64 1.56 3k6sB1 LEU 285 HG -0.00 0.01 -0.20 -0.04 1.64 1.40 3k6sB1 LEU 285 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 3k6sB1 LEU 285 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 3k6sB1 ALA 286 H -0.03 0.14 0.05 -0.55 8.40 8.01 3k6sB1 ALA 286 HA -0.08 0.13 0.33 -0.75 4.34 3.97 3k6sB1 ALA 286 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 3k6sB1 HIS 287 H 0.04 -0.09 -1.00 -0.55 8.41 6.81 3k6sB1 HIS 287 HA -0.09 0.20 0.76 -0.75 4.63 4.75 3k6sB1 HIS 287 HB2 -0.07 0.03 -0.02 -0.04 3.26 3.16 3k6sB1 HIS 287 HB3 -0.06 -0.11 0.02 -0.04 3.20 3.01 3k6sB1 HIS 287 HD2 -0.07 0.01 -0.02 -0.04 6.97 6.85 3k6sB1 HIS 287 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 3k6sB1 LYS 288 H 0.04 0.12 -0.08 -0.55 8.42 7.94 3k6sB1 LYS 288 HA -0.23 0.06 0.36 -0.75 4.32 3.77 3k6sB1 LYS 288 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 3k6sB1 LYS 288 HB3 -0.06 0.00 0.24 -0.04 1.79 1.93 3k6sB1 LYS 288 HG2 -0.07 0.01 0.07 -0.04 1.46 1.43 3k6sB1 LYS 288 HG3 -0.13 0.08 -0.13 -0.04 1.46 1.25 3k6sB1 LYS 288 HD2 -0.13 -0.05 0.09 -0.04 1.69 1.56 3k6sB1 LYS 288 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.59 3k6sB1 LYS 288 HE2 -0.12 0.12 0.06 -0.04 2.99 3.01 3k6sB1 LYS 288 HE3 -0.08 -0.07 0.02 -0.04 2.99 2.82 3k6sB1 LEU 289 H -0.11 0.23 0.07 -0.55 8.37 8.02 3k6sB1 LEU 289 HA -0.19 0.05 0.44 -0.75 4.35 3.89 3k6sB1 LEU 289 HB2 -0.12 -0.15 0.06 -0.04 1.64 1.38 3k6sB1 LEU 289 HB3 -0.12 0.13 -0.09 -0.04 1.64 1.52 3k6sB1 LEU 289 HG -0.16 0.39 -0.24 -0.04 1.64 1.59 3k6sB1 LEU 289 HD13 -0.18 -0.05 -0.15 -0.04 0.93 0.51 3k6sB1 LEU 289 HD23 -0.13 -0.04 -0.12 -0.04 0.89 0.56 3k6sB1 ALA 290 H -0.14 0.23 -0.41 -0.55 8.40 7.53 3k6sB1 ALA 290 HA -0.16 0.09 0.37 -0.75 4.34 3.88 3k6sB1 ALA 290 HB3 -0.15 0.03 0.09 -0.04 1.41 1.34 3k6sB1 GLU 291 H -0.21 0.27 -0.80 -0.55 8.60 7.31 3k6sB1 GLU 291 HA -0.17 0.04 0.65 -0.75 4.29 4.05 3k6sB1 GLU 291 HB2 -0.37 0.03 0.05 -0.04 2.09 1.76 3k6sB1 GLU 291 HB3 -0.24 0.21 0.17 -0.04 1.99 2.08 3k6sB1 GLU 291 HG2 -0.15 0.01 -0.15 -0.04 2.34 2.01 3k6sB1 GLU 291 HG3 -0.16 -0.06 0.04 -0.04 2.34 2.12 3k6sB1 ASN 292 H -0.20 0.42 -0.06 -0.55 8.53 8.14 3k6sB1 ASN 292 HA -0.17 0.13 0.66 -0.75 4.76 4.63 3k6sB1 ASN 292 HB2 -0.30 0.04 0.08 -0.04 2.88 2.66 3k6sB1 ASN 292 HB3 -0.32 -0.06 0.09 -0.04 2.79 2.45 3k6sB1 ASN 292 HD21 -0.18 -0.00 -0.05 -0.04 7.03 6.75 3k6sB1 ASN 292 HD22 -0.27 -0.03 -0.02 -0.04 7.74 7.37 3k6sB1 ASN 293 H -0.17 0.13 -0.71 -0.55 8.53 7.23 3k6sB1 ASN 293 HA -0.18 -0.04 0.18 -0.75 4.76 3.96 3k6sB1 ASN 293 HB2 -0.13 0.19 -0.17 -0.04 2.88 2.73 3k6sB1 ASN 293 HB3 -0.15 -0.01 -0.00 -0.04 2.79 2.59 3k6sB1 ASN 293 HD21 -0.07 0.08 -0.22 -0.04 7.03 6.78 3k6sB1 ASN 293 HD22 -0.13 -0.04 -0.09 -0.04 7.74 7.45 3k6sB1 ILE 294 H -0.22 0.35 -0.13 -0.55 8.25 7.70 3k6sB1 ILE 294 HA -0.20 0.53 1.00 -0.75 4.18 4.76 3k6sB1 ILE 294 HB -0.29 -0.03 -0.02 -0.04 1.89 1.50 3k6sB1 ILE 294 HG12 -0.66 0.02 -0.17 -0.04 1.49 0.65 3k6sB1 ILE 294 HG13 -0.47 0.21 -0.45 -0.04 1.21 0.46 3k6sB1 ILE 294 HG23 -0.21 -0.04 -0.26 -0.04 0.93 0.38 3k6sB1 ILE 294 HD13 -0.88 -0.04 -0.11 -0.04 0.88 -0.19 3k6sB1 GLN 295 H -0.11 0.25 0.19 -0.55 8.47 8.26 3k6sB1 GLN 295 HA -0.15 0.17 0.84 -0.75 4.36 4.47 3k6sB1 GLN 295 HB2 -0.11 -0.12 0.11 -0.04 2.15 1.98 3k6sB1 GLN 295 HB3 -0.11 0.33 0.11 -0.04 2.02 2.31 3k6sB1 GLN 295 HG2 -0.15 -0.10 -0.60 -0.04 2.40 1.51 3k6sB1 GLN 295 HG3 -0.11 -0.05 -0.10 -0.04 2.39 2.10 3k6sB1 GLN 295 HE21 -0.11 -0.14 0.02 -0.04 6.97 6.70 3k6sB1 GLN 295 HE22 -0.12 0.29 0.22 -0.04 7.69 8.03 3k6sB1 PRO 296 HA -0.14 -0.03 0.19 -0.51 4.44 3.95 3k6sB1 PRO 296 HB2 -0.61 0.03 -0.10 -0.04 2.28 1.57 3k6sB1 PRO 296 HB3 -0.24 -0.11 -0.07 -0.04 2.02 1.56 3k6sB1 PRO 296 HG2 -0.22 0.01 -0.04 -0.04 2.03 1.74 3k6sB1 PRO 296 HG3 -0.15 -0.01 -0.07 -0.04 2.03 1.76 3k6sB1 PRO 296 HD2 -0.20 0.24 0.14 -0.04 3.68 3.83 3k6sB1 PRO 296 HD3 -0.16 0.16 -0.10 -0.04 3.65 3.51 3k6sB1 ILE 297 H -0.18 -0.01 0.12 -0.55 8.25 7.64 3k6sB1 ILE 297 HA -0.23 0.11 0.98 -0.75 4.18 4.29 3k6sB1 ILE 297 HB -0.07 -0.07 0.27 -0.04 1.89 1.98 3k6sB1 ILE 297 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.32 3k6sB1 ILE 297 HG13 -0.10 0.27 -0.13 -0.04 1.21 1.21 3k6sB1 ILE 297 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3k6sB1 ILE 297 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.66 3k6sB1 PHE 298 H -0.36 0.29 0.13 -0.55 8.34 7.85 3k6sB1 PHE 298 HA -0.15 -0.08 0.40 -0.75 4.62 4.03 3k6sB1 PHE 298 HB2 -0.08 0.27 0.28 -0.04 3.15 3.59 3k6sB1 PHE 298 HB3 -0.26 -0.12 0.04 -0.04 3.06 2.67 3k6sB1 PHE 298 HD2 -0.36 0.03 -0.13 -0.04 7.28 6.78 3k6sB1 PHE 298 HE2 -0.23 0.04 -0.16 -0.04 7.38 6.99 3k6sB1 PHE 298 HZ -0.13 0.02 -0.12 -0.04 7.32 7.05 3k6sB1 ALA 299 H 0.05 0.23 0.15 -0.55 8.40 8.28 3k6sB1 ALA 299 HA 0.07 0.16 0.76 -0.75 4.34 4.56 3k6sB1 ALA 299 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3k6sB1 VAL 300 H 0.09 0.29 0.15 -0.55 8.24 8.22 3k6sB1 VAL 300 HA 0.09 0.11 0.87 -0.75 4.13 4.44 3k6sB1 VAL 300 HB 0.22 0.05 0.34 -0.04 2.12 2.69 3k6sB1 VAL 300 HG13 0.15 -0.13 -0.12 -0.04 0.97 0.83 3k6sB1 VAL 300 HG23 0.34 0.05 -0.16 -0.04 0.95 1.14 3k6sB1 THR 301 H 0.13 0.16 0.18 -0.55 8.28 8.20 3k6sB1 THR 301 HA 0.07 0.29 0.48 -0.75 4.39 4.48 3k6sB1 THR 301 HB 0.06 -0.07 0.20 -0.04 4.32 4.47 3k6sB1 THR 301 HG23 0.07 0.04 0.08 -0.04 1.22 1.37 3k6sB1 SER 302 H 0.05 0.25 0.22 -0.55 8.46 8.44 3k6sB1 SER 302 HA 0.06 0.12 0.56 -0.75 4.49 4.47 3k6sB1 SER 302 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 3k6sB1 SER 302 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 3k6sB1 ARG 303 H 0.06 0.02 -0.24 -0.55 8.46 7.75 3k6sB1 ARG 303 HA 0.03 0.17 0.51 -0.75 4.34 4.30 3k6sB1 ARG 303 HB2 0.04 0.00 0.08 -0.04 1.90 1.98 3k6sB1 ARG 303 HB3 0.05 -0.02 -0.02 -0.04 1.80 1.77 3k6sB1 ARG 303 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 3k6sB1 ARG 303 HG3 0.02 0.04 0.05 -0.04 1.67 1.73 3k6sB1 ARG 303 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 3k6sB1 ARG 303 HD3 0.04 0.00 -0.00 -0.04 3.22 3.21 3k6sB1 MET 304 H 0.09 0.24 -0.50 -0.55 8.47 7.74 3k6sB1 MET 304 HA 0.01 0.19 0.76 -0.75 4.52 4.73 3k6sB1 MET 304 HB2 0.21 0.01 0.02 -0.04 2.15 2.34 3k6sB1 MET 304 HB3 0.11 0.02 0.11 -0.04 2.03 2.22 3k6sB1 MET 304 HG2 0.09 -0.10 -0.39 -0.04 2.63 2.19 3k6sB1 MET 304 HG3 0.16 0.05 -0.21 -0.04 2.56 2.52 3k6sB1 MET 304 HE3 -0.02 0.07 -0.10 -0.04 2.10 2.01 3k6sB1 VAL 305 H 0.05 0.28 -0.42 -0.55 8.24 7.60 3k6sB1 VAL 305 HA 0.13 0.14 0.35 -0.75 4.13 4.00 3k6sB1 VAL 305 HB 0.07 0.02 0.09 -0.04 2.12 2.26 3k6sB1 VAL 305 HG13 0.03 0.09 0.02 -0.04 0.97 1.08 3k6sB1 VAL 305 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 3k6sB1 LYS 306 H 0.01 0.20 -0.08 -0.55 8.42 7.99 3k6sB1 LYS 306 HA -0.00 0.17 0.52 -0.75 4.32 4.26 3k6sB1 LYS 306 HB2 -0.00 0.04 0.02 -0.04 1.87 1.88 3k6sB1 LYS 306 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 3k6sB1 LYS 306 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 3k6sB1 LYS 306 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.37 3k6sB1 LYS 306 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3k6sB1 LYS 306 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 3k6sB1 LYS 306 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 3k6sB1 LYS 306 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 3k6sB1 THR 307 H -0.07 0.08 -0.55 -0.55 8.28 7.20 3k6sB1 THR 307 HA -0.07 0.20 0.75 -0.75 4.39 4.51 3k6sB1 THR 307 HB -0.07 0.03 0.00 -0.04 4.32 4.25 3k6sB1 THR 307 HG23 -0.37 -0.02 -0.11 -0.04 1.22 0.68 3k6sB1 TYR 308 H -0.16 0.28 -0.19 -0.55 8.29 7.67 3k6sB1 TYR 308 HA -0.55 0.10 0.58 -0.75 4.56 3.94 3k6sB1 TYR 308 HB2 -0.26 0.12 0.07 -0.04 3.06 2.96 3k6sB1 TYR 308 HB3 -0.95 0.03 0.01 -0.04 2.98 2.03 3k6sB1 TYR 308 HD2 -0.50 0.12 0.02 -0.04 7.15 6.75 3k6sB1 TYR 308 HE2 -0.37 -0.01 -0.04 -0.04 6.85 6.39 3k6sB1 GLU 309 H -0.06 0.02 -0.53 -0.55 8.60 7.48 3k6sB1 GLU 309 HA -0.03 0.13 0.43 -0.75 4.29 4.07 3k6sB1 GLU 309 HB2 -0.00 0.10 0.10 -0.04 2.09 2.25 3k6sB1 GLU 309 HB3 -0.02 0.07 0.07 -0.04 1.99 2.07 3k6sB1 GLU 309 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 3k6sB1 GLU 309 HG3 -0.01 0.03 -0.27 -0.04 2.34 2.05 3k6sB1 LYS 310 H -0.07 0.24 -0.32 -0.55 8.42 7.72 3k6sB1 LYS 310 HA -0.03 0.11 0.46 -0.75 4.32 4.10 3k6sB1 LYS 310 HB2 -0.05 0.10 0.05 -0.04 1.87 1.93 3k6sB1 LYS 310 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 3k6sB1 LYS 310 HG2 -0.03 0.08 0.07 -0.04 1.46 1.54 3k6sB1 LYS 310 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 3k6sB1 LYS 310 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 3k6sB1 LYS 310 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 3k6sB1 LYS 310 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3k6sB1 LYS 310 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 3k6sB1 LEU 311 H -0.15 0.08 -0.77 -0.55 8.37 6.99 3k6sB1 LEU 311 HA -0.07 0.01 0.48 -0.75 4.35 4.01 3k6sB1 LEU 311 HB2 -0.22 -0.02 0.06 -0.04 1.64 1.42 3k6sB1 LEU 311 HB3 -0.45 0.16 0.08 -0.04 1.64 1.39 3k6sB1 LEU 311 HG -0.02 0.11 -0.18 -0.04 1.64 1.50 3k6sB1 LEU 311 HD13 -0.01 -0.03 0.08 -0.04 0.93 0.93 3k6sB1 LEU 311 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.50 3k6sB1 THR 312 H -0.08 0.22 -0.45 -0.55 8.28 7.42 3k6sB1 THR 312 HA 0.15 0.10 0.35 -0.75 4.39 4.24 3k6sB1 THR 312 HB 0.02 0.14 0.10 -0.04 4.32 4.54 3k6sB1 THR 312 HG23 0.09 0.02 -0.07 -0.04 1.22 1.23 3k6sB1 GLU 313 H -0.01 0.13 -0.38 -0.55 8.60 7.79 3k6sB1 GLU 313 HA 0.02 0.03 0.31 -0.75 4.29 3.89 3k6sB1 GLU 313 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 3k6sB1 GLU 313 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 3k6sB1 GLU 313 HG2 -0.01 0.08 0.10 -0.04 2.34 2.47 3k6sB1 GLU 313 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 3k6sB1 ILE 314 H -0.01 0.11 -0.29 -0.55 8.25 7.50 3k6sB1 ILE 314 HA -0.03 0.00 0.32 -0.75 4.18 3.72 3k6sB1 ILE 314 HB -0.02 0.01 0.17 -0.04 1.89 2.01 3k6sB1 ILE 314 HG12 -0.04 0.10 0.05 -0.04 1.49 1.57 3k6sB1 ILE 314 HG13 -0.05 -0.10 0.01 -0.04 1.21 1.03 3k6sB1 ILE 314 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3k6sB1 ILE 314 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 3k6sB1 ILE 315 H 0.01 0.15 0.03 -0.55 8.25 7.89 3k6sB1 ILE 315 HA -0.05 -0.03 0.35 -0.75 4.18 3.70 3k6sB1 ILE 315 HB 0.00 -0.18 0.12 -0.04 1.89 1.79 3k6sB1 ILE 315 HG12 -0.06 0.35 -0.06 -0.04 1.49 1.68 3k6sB1 ILE 315 HG13 -0.07 -0.10 0.12 -0.04 1.21 1.12 3k6sB1 ILE 315 HG23 0.11 0.10 -0.10 -0.04 0.93 0.99 3k6sB1 ILE 315 HD13 -0.05 -0.06 -0.08 -0.04 0.88 0.64 3k6sB1 PRO 316 HA 0.03 0.15 0.48 -0.51 4.44 4.59 3k6sB1 PRO 316 HB2 -0.28 0.05 -0.04 -0.04 2.28 1.96 3k6sB1 PRO 316 HB3 -0.85 -0.04 0.11 -0.04 2.02 1.21 3k6sB1 PRO 316 HG2 -0.30 0.01 0.09 -0.04 2.03 1.79 3k6sB1 PRO 316 HG3 -0.33 0.05 0.11 -0.04 2.03 1.82 3k6sB1 PRO 316 HD2 -0.13 0.06 0.19 -0.04 3.68 3.77 3k6sB1 PRO 316 HD3 -0.12 0.04 0.27 -0.04 3.65 3.79 3k6sB1 LYS 317 H 0.37 0.07 0.12 -0.55 8.42 8.43 3k6sB1 LYS 317 HA 0.12 -0.02 0.41 -0.75 4.32 4.08 3k6sB1 LYS 317 HB2 -0.02 0.04 -0.15 -0.04 1.87 1.70 3k6sB1 LYS 317 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.84 3k6sB1 LYS 317 HG2 0.19 0.08 0.10 -0.04 1.46 1.78 3k6sB1 LYS 317 HG3 0.38 -0.13 -0.01 -0.04 1.46 1.66 3k6sB1 LYS 317 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.54 3k6sB1 LYS 317 HD3 0.10 0.24 0.01 -0.04 1.68 1.99 3k6sB1 LYS 317 HE2 -0.10 0.01 -0.20 -0.04 2.99 2.67 3k6sB1 LYS 317 HE3 -0.17 -0.08 -0.30 -0.04 2.99 2.39 3k6sB1 SER 318 H 0.07 0.19 0.01 -0.55 8.46 8.18 3k6sB1 SER 318 HA -0.09 0.19 0.65 -0.75 4.49 4.48 3k6sB1 SER 318 HB2 -0.00 -0.17 -0.05 -0.04 3.95 3.68 3k6sB1 SER 318 HB3 -0.06 0.20 -0.21 -0.04 3.93 3.81 3k6sB1 ALA 319 H -0.02 0.13 0.22 -0.55 8.40 8.18 3k6sB1 ALA 319 HA 0.09 0.21 0.93 -0.75 4.34 4.82 3k6sB1 ALA 319 HB3 0.03 0.01 -0.01 -0.04 1.41 1.41 3k6sB1 VAL 320 H 0.09 0.19 0.16 -0.55 8.24 8.13 3k6sB1 VAL 320 HA 0.17 0.15 0.89 -0.75 4.13 4.58 3k6sB1 VAL 320 HB 0.07 -0.05 -0.07 -0.04 2.12 2.03 3k6sB1 VAL 320 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 3k6sB1 VAL 320 HG23 0.06 -0.00 0.07 -0.04 0.95 1.03 3k6sB1 GLY 321 H 0.10 0.20 -0.02 -0.55 8.43 8.16 3k6sB1 GLY 321 HA2 0.06 0.16 0.93 -0.51 4.01 4.64 3k6sB1 GLY 321 HA3 0.06 0.07 0.31 -0.51 4.01 3.95 3k6sB1 GLU 322 H 0.06 0.19 0.05 -0.55 8.60 8.35 3k6sB1 GLU 322 HA 0.07 0.20 0.65 -0.75 4.29 4.45 3k6sB1 GLU 322 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 3k6sB1 GLU 322 HB3 0.05 0.03 0.12 -0.04 1.99 2.14 3k6sB1 GLU 322 HG2 0.05 -0.08 -0.04 -0.04 2.34 2.24 3k6sB1 GLU 322 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 3k6sB1 LEU 323 H 0.06 0.41 0.22 -0.55 8.37 8.52 3k6sB1 LEU 323 HA 0.04 0.16 0.78 -0.75 4.35 4.58 3k6sB1 LEU 323 HB2 0.05 -0.22 0.02 -0.04 1.64 1.45 3k6sB1 LEU 323 HB3 0.05 0.13 -0.24 -0.04 1.64 1.54 3k6sB1 LEU 323 HG 0.06 0.25 -0.14 -0.04 1.64 1.77 3k6sB1 LEU 323 HD13 0.06 -0.09 -0.35 -0.04 0.93 0.51 3k6sB1 LEU 323 HD23 0.06 0.02 -0.22 -0.04 0.89 0.70 3k6sB1 SER 324 H 0.04 0.07 0.14 -0.55 8.46 8.17 3k6sB1 SER 324 HA 0.04 0.16 0.59 -0.75 4.49 4.52 3k6sB1 SER 324 HB2 0.03 -0.12 0.12 -0.04 3.95 3.94 3k6sB1 SER 324 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 3k6sB1 GLU 325 H 0.03 0.20 0.17 -0.55 8.60 8.46 3k6sB1 GLU 325 HA 0.04 0.12 0.32 -0.75 4.29 4.02 3k6sB1 GLU 325 HB2 0.04 -0.02 0.17 -0.04 2.09 2.24 3k6sB1 GLU 325 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 3k6sB1 GLU 325 HG2 0.04 0.03 0.12 -0.04 2.34 2.48 3k6sB1 GLU 325 HG3 0.03 0.02 0.17 -0.04 2.34 2.51 3k6sB1 ASP 326 H 0.03 -0.07 -0.81 -0.55 8.40 7.00 3k6sB1 ASP 326 HA 0.02 0.23 0.68 -0.75 4.63 4.81 3k6sB1 ASP 326 HB2 0.01 0.13 0.04 -0.04 2.71 2.85 3k6sB1 ASP 326 HB3 0.02 0.00 -0.08 -0.04 2.70 2.61 3k6sB1 SER 327 H 0.04 0.29 -0.11 -0.55 8.46 8.14 3k6sB1 SER 327 HA 0.06 0.01 0.19 -0.75 4.49 4.00 3k6sB1 SER 327 HB2 0.05 0.26 -0.13 -0.04 3.95 4.10 3k6sB1 SER 327 HB3 0.10 0.02 0.11 -0.04 3.93 4.12 3k6sB1 SER 328 H 0.04 -0.10 -0.23 -0.55 8.46 7.62 3k6sB1 SER 328 HA 0.03 0.35 0.66 -0.75 4.49 4.77 3k6sB1 SER 328 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 3k6sB1 SER 328 HB3 0.02 0.08 -0.02 -0.04 3.93 3.96 3k6sB1 ASN 329 H 0.04 -0.01 -0.04 -0.55 8.53 7.97 3k6sB1 ASN 329 HA 0.04 0.20 0.76 -0.75 4.76 5.00 3k6sB1 ASN 329 HB2 0.04 0.06 0.16 -0.04 2.88 3.10 3k6sB1 ASN 329 HB3 0.03 0.04 0.07 -0.04 2.79 2.89 3k6sB1 ASN 329 HD21 0.04 -0.10 0.14 -0.04 7.03 7.06 3k6sB1 ASN 329 HD22 0.03 0.10 0.06 -0.04 7.74 7.89 3k6sB1 VAL 330 H 0.06 0.40 -0.69 -0.55 8.24 7.46 3k6sB1 VAL 330 HA 0.08 0.16 0.44 -0.75 4.13 4.06 3k6sB1 VAL 330 HB 0.11 0.01 -0.10 -0.04 2.12 2.10 3k6sB1 VAL 330 HG13 0.09 0.04 -0.07 -0.04 0.97 0.98 3k6sB1 VAL 330 HG23 0.23 0.02 -0.05 -0.04 0.95 1.10 3k6sB1 VAL 331 H 0.06 0.17 -0.06 -0.55 8.24 7.86 3k6sB1 VAL 331 HA 0.07 0.17 0.50 -0.75 4.13 4.12 3k6sB1 VAL 331 HB 0.04 0.02 0.01 -0.04 2.12 2.14 3k6sB1 VAL 331 HG13 0.04 0.02 0.00 -0.04 0.97 0.99 3k6sB1 VAL 331 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 3k6sB1 GLN 332 H 0.05 0.10 -0.42 -0.55 8.47 7.65 3k6sB1 GLN 332 HA 0.05 0.11 0.53 -0.75 4.36 4.29 3k6sB1 GLN 332 HB2 0.04 -0.02 0.03 -0.04 2.15 2.15 3k6sB1 GLN 332 HB3 0.04 0.13 -0.05 -0.04 2.02 2.10 3k6sB1 GLN 332 HG2 0.04 0.04 -0.04 -0.04 2.40 2.41 3k6sB1 GLN 332 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 3k6sB1 GLN 332 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 3k6sB1 GLN 332 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 3k6sB1 LEU 333 H 0.06 0.24 -0.71 -0.55 8.37 7.42 3k6sB1 LEU 333 HA 0.05 0.10 0.39 -0.75 4.35 4.13 3k6sB1 LEU 333 HB2 0.06 0.17 0.09 -0.04 1.64 1.91 3k6sB1 LEU 333 HB3 0.04 0.02 -0.09 -0.04 1.64 1.58 3k6sB1 LEU 333 HG 0.06 -0.06 0.08 -0.04 1.64 1.68 3k6sB1 LEU 333 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 3k6sB1 LEU 333 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 3k6sB1 ILE 334 H 0.07 0.30 -0.30 -0.55 8.25 7.77 3k6sB1 ILE 334 HA 0.03 0.09 0.42 -0.75 4.18 3.98 3k6sB1 ILE 334 HB 0.10 0.12 0.04 -0.04 1.89 2.10 3k6sB1 ILE 334 HG12 0.04 0.04 -0.07 -0.04 1.49 1.45 3k6sB1 ILE 334 HG13 0.07 -0.00 0.02 -0.04 1.21 1.26 3k6sB1 ILE 334 HG23 0.11 0.00 0.04 -0.04 0.93 1.05 3k6sB1 ILE 334 HD13 0.09 0.01 -0.02 -0.04 0.88 0.91 3k6sB1 LYS 335 H 0.07 0.18 -0.28 -0.55 8.42 7.84 3k6sB1 LYS 335 HA 0.11 0.11 0.64 -0.75 4.32 4.42 3k6sB1 LYS 335 HB2 0.06 -0.00 0.11 -0.04 1.87 1.99 3k6sB1 LYS 335 HB3 0.05 0.09 0.09 -0.04 1.79 1.99 3k6sB1 LYS 335 HG2 0.04 -0.03 -0.00 -0.04 1.46 1.42 3k6sB1 LYS 335 HG3 0.05 0.04 -0.20 -0.04 1.46 1.31 3k6sB1 LYS 335 HD2 0.07 -0.00 0.17 -0.04 1.69 1.88 3k6sB1 LYS 335 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 3k6sB1 LYS 335 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3k6sB1 LYS 335 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 3k6sB1 ASN 336 H 0.06 0.25 -0.60 -0.55 8.53 7.69 3k6sB1 ASN 336 HA 0.06 0.12 0.74 -0.75 4.76 4.92 3k6sB1 ASN 336 HB2 0.04 0.17 0.08 -0.04 2.88 3.13 3k6sB1 ASN 336 HB3 0.04 -0.03 0.12 -0.04 2.79 2.88 3k6sB1 ASN 336 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.92 3k6sB1 ASN 336 HD22 0.04 -0.01 0.00 -0.04 7.74 7.74 3k6sB1 ALA 337 H 0.06 -0.03 -0.35 -0.55 8.40 7.53 3k6sB1 ALA 337 HA -0.01 0.14 0.55 -0.75 4.34 4.26 3k6sB1 ALA 337 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3k6sB1 TYR 338 H 0.05 0.38 0.08 -0.55 8.29 8.26 3k6sB1 TYR 338 HA 0.05 -0.03 0.37 -0.75 4.56 4.20 3k6sB1 TYR 338 HB2 0.04 0.09 0.06 -0.04 3.06 3.20 3k6sB1 TYR 338 HB3 0.04 0.03 -0.02 -0.04 2.98 3.00 3k6sB1 TYR 338 HD2 0.05 0.07 0.05 -0.04 7.15 7.28 3k6sB1 TYR 338 HE2 0.06 0.02 -0.01 -0.04 6.85 6.88 3k6sB1 ASN 339 H 0.12 0.04 -1.01 -0.55 8.53 7.14 3k6sB1 ASN 339 HA 0.09 0.02 0.27 -0.75 4.76 4.39 3k6sB1 ASN 339 HB2 0.07 0.25 0.11 -0.04 2.88 3.27 3k6sB1 ASN 339 HB3 0.06 0.21 -0.07 -0.04 2.79 2.95 3k6sB1 ASN 339 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 3k6sB1 ASN 339 HD22 0.05 -0.02 0.04 -0.04 7.74 7.77 3k6sB1 LYS 340 H 0.05 0.42 -0.22 -0.55 8.42 8.12 3k6sB1 LYS 340 HA 0.05 0.18 0.81 -0.75 4.32 4.61 3k6sB1 LYS 340 HB2 0.04 0.05 0.06 -0.04 1.87 1.98 3k6sB1 LYS 340 HB3 0.03 -0.03 0.18 -0.04 1.79 1.94 3k6sB1 LYS 340 HG2 0.04 -0.08 -0.36 -0.04 1.46 1.02 3k6sB1 LYS 340 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.40 3k6sB1 LYS 340 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3k6sB1 LYS 340 HD3 0.04 0.24 0.03 -0.04 1.68 1.95 3k6sB1 LYS 340 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.85 3k6sB1 LYS 340 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.91 3k6sB1 LEU 341 H 0.05 0.21 -0.07 -0.55 8.37 8.02 3k6sB1 LEU 341 HA 0.03 0.17 0.89 -0.75 4.35 4.69 3k6sB1 LEU 341 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.48 3k6sB1 LEU 341 HB3 -0.07 -0.05 -0.27 -0.04 1.64 1.20 3k6sB1 LEU 341 HG -0.04 0.02 -0.25 -0.04 1.64 1.33 3k6sB1 LEU 341 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3k6sB1 LEU 341 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.53 3k6sB1 SER 342 H 0.12 0.20 0.06 -0.55 8.46 8.29 3k6sB1 SER 342 HA 0.21 0.15 0.65 -0.75 4.49 4.75 3k6sB1 SER 342 HB2 0.19 0.22 0.04 -0.04 3.95 4.36 3k6sB1 SER 342 HB3 0.20 0.03 0.10 -0.04 3.93 4.22 3k6sB1 SER 343 H 0.08 -0.14 -0.83 -0.55 8.46 7.02 3k6sB1 SER 343 HA 0.08 0.59 0.91 -0.75 4.49 5.31 3k6sB1 SER 343 HB2 0.04 -0.07 -0.04 -0.04 3.95 3.84 3k6sB1 SER 343 HB3 0.03 -0.15 -0.01 -0.04 3.93 3.76 3k6sB1 ARG 344 H 0.02 0.08 -0.29 -0.55 8.46 7.72 3k6sB1 ARG 344 HA -0.20 0.01 0.38 -0.75 4.34 3.78 3k6sB1 ARG 344 HB2 -0.03 0.06 0.19 -0.04 1.90 2.08 3k6sB1 ARG 344 HB3 -0.50 -0.05 0.03 -0.04 1.80 1.23 3k6sB1 ARG 344 HG2 -0.11 -0.06 -0.02 -0.04 1.67 1.44 3k6sB1 ARG 344 HG3 -0.02 0.16 0.07 -0.04 1.67 1.84 3k6sB1 ARG 344 HD2 0.09 -0.06 0.14 -0.04 3.22 3.34 3k6sB1 ARG 344 HD3 0.11 -0.06 0.07 -0.04 3.22 3.29 3k6sB1 VAL 345 H -0.10 0.38 0.25 -0.55 8.24 8.22 3k6sB1 VAL 345 HA -0.07 0.09 0.57 -0.75 4.13 3.96 3k6sB1 VAL 345 HB 0.08 0.01 0.19 -0.04 2.12 2.36 3k6sB1 VAL 345 HG13 -0.32 -0.01 -0.13 -0.04 0.97 0.47 3k6sB1 VAL 345 HG23 0.13 0.07 0.00 -0.04 0.95 1.11 3k6sB1 PHE 346 H 0.03 0.23 0.15 -0.55 8.34 8.20 3k6sB1 PHE 346 HA -0.18 0.08 0.84 -0.75 4.62 4.61 3k6sB1 PHE 346 HB2 0.02 0.22 0.10 -0.04 3.15 3.45 3k6sB1 PHE 346 HB3 -0.09 -0.21 0.11 -0.04 3.06 2.84 3k6sB1 PHE 346 HD2 -0.06 0.02 0.01 -0.04 7.28 7.21 3k6sB1 PHE 346 HE2 -0.04 -0.11 0.03 -0.04 7.38 7.23 3k6sB1 PHE 346 HZ -0.02 0.07 0.02 -0.04 7.32 7.35 3k6sB1 LEU 347 H -0.06 -0.00 0.02 -0.55 8.37 7.78 3k6sB1 LEU 347 HA -0.16 0.28 0.63 -0.75 4.35 4.35 3k6sB1 LEU 347 HB2 -0.80 -0.01 -0.55 -0.04 1.64 0.24 3k6sB1 LEU 347 HB3 -0.74 0.04 -0.13 -0.04 1.64 0.77 3k6sB1 LEU 347 HG -0.08 0.03 -0.06 -0.04 1.64 1.49 3k6sB1 LEU 347 HD13 -0.18 0.01 -0.11 -0.04 0.93 0.61 3k6sB1 LEU 347 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.36 3k6sB1 ASP 348 H -0.07 -0.01 0.12 -0.55 8.40 7.89 3k6sB1 ASP 348 HA -0.02 0.11 0.71 -0.75 4.63 4.68 3k6sB1 ASP 348 HB2 -0.11 -0.01 0.11 -0.04 2.71 2.65 3k6sB1 ASP 348 HB3 -0.15 -0.01 0.21 -0.04 2.70 2.71 3k6sB1 HIS 349 H -0.25 0.22 0.21 -0.55 8.41 8.04 3k6sB1 HIS 349 HA 0.11 0.04 0.93 -0.75 4.63 4.95 3k6sB1 HIS 349 HB2 0.21 0.11 0.17 -0.04 3.26 3.71 3k6sB1 HIS 349 HB3 0.26 0.03 -0.10 -0.04 3.20 3.35 3k6sB1 HIS 349 HD2 -0.12 0.18 -0.06 -0.04 6.97 6.93 3k6sB1 HIS 349 HE1 0.14 0.00 -0.01 -0.04 7.75 7.84 3k6sB1 ASN 350 H 0.21 0.30 0.25 -0.55 8.53 8.74 3k6sB1 ASN 350 HA 0.02 0.02 0.51 -0.75 4.76 4.56 3k6sB1 ASN 350 HB2 0.17 -0.10 0.17 -0.04 2.88 3.07 3k6sB1 ASN 350 HB3 0.08 0.08 -0.02 -0.04 2.79 2.89 3k6sB1 ASN 350 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 3k6sB1 ASN 350 HD22 0.08 0.01 0.01 -0.04 7.74 7.80 3k6sB1 ALA 351 H -0.01 0.07 0.16 -0.55 8.40 8.07 3k6sB1 ALA 351 HA -0.07 0.03 0.40 -0.75 4.34 3.95 3k6sB1 ALA 351 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 3k6sB1 LEU 352 H 0.03 0.08 0.24 -0.55 8.37 8.17 3k6sB1 LEU 352 HA -0.02 0.05 0.47 -0.75 4.35 4.09 3k6sB1 LEU 352 HB2 -0.16 0.02 0.03 -0.04 1.64 1.50 3k6sB1 LEU 352 HB3 -0.21 -0.00 0.07 -0.04 1.64 1.45 3k6sB1 LEU 352 HG 0.07 -0.10 0.09 -0.04 1.64 1.66 3k6sB1 LEU 352 HD13 -0.03 -0.03 -0.25 -0.04 0.93 0.58 3k6sB1 LEU 352 HD23 -0.16 -0.03 -0.10 -0.04 0.89 0.55 3k6sB1 PRO 353 HA -0.02 0.07 0.52 -0.51 4.44 4.50 3k6sB1 PRO 353 HB2 -0.02 -0.13 0.01 -0.04 2.28 2.10 3k6sB1 PRO 353 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3k6sB1 PRO 353 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 3k6sB1 PRO 353 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 3k6sB1 PRO 353 HD2 -0.05 0.08 0.18 -0.04 3.68 3.86 3k6sB1 PRO 353 HD3 0.00 0.17 0.14 -0.04 3.65 3.92 3k6sB1 ASP 354 H -0.03 0.11 0.17 -0.55 8.40 8.10 3k6sB1 ASP 354 HA -0.03 0.19 0.38 -0.75 4.63 4.41 3k6sB1 ASP 354 HB2 -0.07 0.09 0.10 -0.04 2.71 2.79 3k6sB1 ASP 354 HB3 -0.04 -0.00 0.14 -0.04 2.70 2.76 3k6sB1 THR 355 H -0.03 -0.04 -0.46 -0.55 8.28 7.20 3k6sB1 THR 355 HA -0.03 0.12 0.36 -0.75 4.39 4.09 3k6sB1 THR 355 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 3k6sB1 THR 355 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 3k6sB1 LEU 356 H -0.04 0.42 -0.69 -0.55 8.37 7.52 3k6sB1 LEU 356 HA -0.03 0.15 0.91 -0.75 4.35 4.62 3k6sB1 LEU 356 HB2 -0.10 0.06 -0.07 -0.04 1.64 1.49 3k6sB1 LEU 356 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.45 3k6sB1 LEU 356 HG -0.03 -0.13 -0.59 -0.04 1.64 0.85 3k6sB1 LEU 356 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.71 3k6sB1 LEU 356 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3k6sB1 LYS 357 H -0.05 0.53 0.24 -0.55 8.42 8.59 3k6sB1 LYS 357 HA -0.03 0.11 0.77 -0.75 4.32 4.42 3k6sB1 LYS 357 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 3k6sB1 LYS 357 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 3k6sB1 LYS 357 HG2 0.01 -0.06 -0.60 -0.04 1.46 0.77 3k6sB1 LYS 357 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.32 3k6sB1 LYS 357 HD2 0.04 -0.08 -0.00 -0.04 1.69 1.60 3k6sB1 LYS 357 HD3 0.01 0.17 0.21 -0.04 1.68 2.03 3k6sB1 LYS 357 HE2 0.00 0.17 0.01 -0.04 2.99 3.12 3k6sB1 LYS 357 HE3 0.07 0.06 0.00 -0.04 2.99 3.08 3k6sB1 VAL 358 H -0.05 0.19 0.16 -0.55 8.24 7.98 3k6sB1 VAL 358 HA -0.17 0.25 1.07 -0.75 4.13 4.53 3k6sB1 VAL 358 HB -0.35 -0.04 0.04 -0.04 2.12 1.73 3k6sB1 VAL 358 HG13 -0.53 0.01 -0.12 -0.04 0.97 0.29 3k6sB1 VAL 358 HG23 -0.42 -0.01 -0.17 -0.04 0.95 0.31 3k6sB1 THR 359 H -0.27 0.39 0.26 -0.55 8.28 8.12 3k6sB1 THR 359 HA 0.04 0.12 0.66 -0.75 4.39 4.46 3k6sB1 THR 359 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 3k6sB1 THR 359 HG23 -0.02 0.01 -0.26 -0.04 1.22 0.91 3k6sB1 TYR 360 H 0.15 0.16 0.06 -0.55 8.29 8.11 3k6sB1 TYR 360 HA -0.03 0.20 0.73 -0.75 4.56 4.71 3k6sB1 TYR 360 HB2 -0.00 0.38 0.04 -0.04 3.06 3.44 3k6sB1 TYR 360 HB3 0.03 -0.04 0.11 -0.04 2.98 3.03 3k6sB1 TYR 360 HD2 -0.03 -0.11 -0.20 -0.04 7.15 6.77 3k6sB1 TYR 360 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.68 3k6sB1 ASP 361 H 0.23 0.09 0.19 -0.55 8.40 8.36 3k6sB1 ASP 361 HA 0.09 0.01 0.73 -0.75 4.63 4.71 3k6sB1 ASP 361 HB2 0.13 -0.23 0.11 -0.04 2.71 2.68 3k6sB1 ASP 361 HB3 0.07 0.14 0.13 -0.04 2.70 3.00 3k6sB1 SER 362 H 0.00 0.33 -0.09 -0.55 8.46 8.16 3k6sB1 SER 362 HA 0.13 0.27 0.87 -0.75 4.49 5.00 3k6sB1 SER 362 HB2 0.13 -0.10 -0.09 -0.04 3.95 3.85 3k6sB1 SER 362 HB3 0.16 -0.02 -0.11 -0.04 3.93 3.92 3k6sB1 PHE 363 H 0.01 0.33 0.11 -0.55 8.34 8.24 3k6sB1 PHE 363 HA -0.02 0.24 0.91 -0.75 4.62 5.00 3k6sB1 PHE 363 HB2 -0.08 -0.04 0.13 -0.04 3.15 3.13 3k6sB1 PHE 363 HB3 -0.06 0.03 0.20 -0.04 3.06 3.20 3k6sB1 PHE 363 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 3k6sB1 PHE 363 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.27 3k6sB1 PHE 363 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.22 3k6sB1 CYS 364 H 0.02 0.05 -0.07 -0.55 8.50 7.95 3k6sB1 CYS 364 HA 0.01 0.06 0.36 -0.75 4.58 4.26 3k6sB1 CYS 364 HB2 0.00 -0.04 -0.00 -0.04 2.97 2.89 3k6sB1 CYS 364 HB3 0.02 -0.09 0.06 -0.04 2.97 2.92 3k6sB1 SER 365 H 0.02 0.11 0.15 -0.55 8.46 8.19 3k6sB1 SER 365 HA 0.02 0.19 0.42 -0.75 4.49 4.37 3k6sB1 SER 365 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 3k6sB1 SER 365 HB3 0.01 0.13 0.15 -0.04 3.93 4.19 3k6sB1 ASN 366 H 0.01 0.14 0.08 -0.55 8.53 8.22 3k6sB1 ASN 366 HA 0.01 0.17 0.84 -0.75 4.76 5.02 3k6sB1 ASN 366 HB2 0.00 0.00 0.12 -0.04 2.88 2.97 3k6sB1 ASN 366 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 3k6sB1 ASN 366 HD21 0.02 0.01 0.10 -0.04 7.03 7.12 3k6sB1 ASN 366 HD22 0.01 0.00 0.09 -0.04 7.74 7.80 3k6sB1 GLY 367 H 0.01 0.45 -0.17 -0.55 8.43 8.17 3k6sB1 GLY 367 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 3k6sB1 GLY 367 HA3 -0.01 0.05 0.11 -0.51 4.01 3.65 3k6sB1 VAL 368 H -0.03 0.15 -0.56 -0.55 8.24 7.25 3k6sB1 VAL 368 HA -0.16 0.00 0.10 -0.75 4.13 3.32 3k6sB1 VAL 368 HB -0.08 -0.17 0.04 -0.04 2.12 1.86 3k6sB1 VAL 368 HG13 -0.57 -0.00 -0.10 -0.04 0.97 0.26 3k6sB1 VAL 368 HG23 -0.05 0.04 -0.00 -0.04 0.95 0.90 3k6sB1 THR 369 H -0.22 0.12 0.10 -0.55 8.28 7.73 3k6sB1 THR 369 HA -0.48 0.23 1.00 -0.75 4.39 4.39 3k6sB1 THR 369 HB -0.11 -0.06 0.25 -0.04 4.32 4.35 3k6sB1 THR 369 HG23 -0.12 -0.00 0.05 -0.04 1.22 1.11 3k6sB1 HIS 370 H -0.29 0.19 -0.08 -0.55 8.41 7.69 3k6sB1 HIS 370 HA -0.13 0.07 0.56 -0.75 4.63 4.38 3k6sB1 HIS 370 HB2 -0.12 0.02 0.05 -0.04 3.26 3.17 3k6sB1 HIS 370 HB3 -0.07 -0.02 -0.03 -0.04 3.20 3.04 3k6sB1 HIS 370 HD2 -0.05 0.04 0.02 -0.04 6.97 6.94 3k6sB1 HIS 370 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 3k6sB1 ARG 371 H 0.06 0.27 0.15 -0.55 8.46 8.38 3k6sB1 ARG 371 HA -0.02 -0.04 0.73 -0.75 4.34 4.26 3k6sB1 ARG 371 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 3k6sB1 ARG 371 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 3k6sB1 ARG 371 HG2 -0.07 -0.00 0.05 -0.04 1.67 1.61 3k6sB1 ARG 371 HG3 -0.14 0.13 -0.68 -0.04 1.67 0.94 3k6sB1 ARG 371 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 3k6sB1 ARG 371 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 3k6sB1 ASN 372 H 0.03 0.11 0.28 -0.55 8.53 8.40 3k6sB1 ASN 372 HA 0.03 0.14 0.54 -0.75 4.76 4.71 3k6sB1 ASN 372 HB2 0.01 0.17 -0.08 -0.04 2.88 2.93 3k6sB1 ASN 372 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 3k6sB1 ASN 372 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 3k6sB1 ASN 372 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 3k6sB1 GLN 373 H 0.07 0.62 0.27 -0.55 8.47 8.88 3k6sB1 GLN 373 HA 0.02 0.03 0.35 -0.75 4.36 4.01 3k6sB1 GLN 373 HB2 -0.05 -0.11 -0.29 -0.04 2.15 1.67 3k6sB1 GLN 373 HB3 -0.03 0.08 -0.06 -0.04 2.02 1.97 3k6sB1 GLN 373 HG2 -0.02 -0.07 0.22 -0.04 2.40 2.50 3k6sB1 GLN 373 HG3 -0.03 0.24 0.24 -0.04 2.39 2.79 3k6sB1 GLN 373 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 3k6sB1 GLN 373 HE22 -0.03 0.01 0.06 -0.04 7.69 7.68 3k6sB1 PRO 374 HA 0.32 0.08 0.40 -0.51 4.44 4.73 3k6sB1 PRO 374 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 3k6sB1 PRO 374 HB3 0.13 0.08 0.15 -0.04 2.02 2.34 3k6sB1 PRO 374 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 3k6sB1 PRO 374 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3k6sB1 PRO 374 HD2 0.02 0.12 0.23 -0.04 3.68 4.00 3k6sB1 PRO 374 HD3 0.06 0.15 0.17 -0.04 3.65 3.98 3k6sB1 ARG 375 H -0.23 0.06 0.07 -0.55 8.46 7.80 3k6sB1 ARG 375 HA -0.20 -0.08 0.22 -0.75 4.34 3.53 3k6sB1 ARG 375 HB2 -0.04 0.17 -0.53 -0.04 1.90 1.46 3k6sB1 ARG 375 HB3 0.00 -0.22 0.19 -0.04 1.80 1.74 3k6sB1 ARG 375 HG2 0.09 -0.06 0.06 -0.04 1.67 1.72 3k6sB1 ARG 375 HG3 -0.03 -0.00 -0.04 -0.04 1.67 1.55 3k6sB1 ARG 375 HD2 0.03 0.03 -0.05 -0.04 3.22 3.20 3k6sB1 ARG 375 HD3 0.14 -0.04 0.00 -0.04 3.22 3.29 3k6sB1 GLY 376 H -0.07 0.06 0.09 -0.55 8.43 7.96 3k6sB1 GLY 376 HA2 -0.07 0.19 0.33 -0.51 4.01 3.95 3k6sB1 GLY 376 HA3 -0.60 0.03 0.28 -0.51 4.01 3.20 3k6sB1 ASP 377 H -0.04 0.14 0.02 -0.55 8.40 7.97 3k6sB1 ASP 377 HA -0.22 0.08 0.33 -0.75 4.63 4.07 3k6sB1 ASP 377 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 3k6sB1 ASP 377 HB3 -0.04 0.02 0.16 -0.04 2.70 2.80 3k6sB1 CYS 378 H -0.06 0.34 0.32 -0.55 8.50 8.55 3k6sB1 CYS 378 HA 0.05 0.10 0.82 -0.75 4.58 4.80 3k6sB1 CYS 378 HB2 0.10 0.15 0.24 -0.04 2.97 3.42 3k6sB1 CYS 378 HB3 0.05 -0.13 0.14 -0.04 2.97 2.98 3k6sB1 ASP 379 H 0.02 0.20 -0.07 -0.55 8.40 7.99 3k6sB1 ASP 379 HA -0.00 0.20 0.43 -0.75 4.63 4.50 3k6sB1 ASP 379 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 3k6sB1 ASP 379 HB3 0.02 -0.00 0.15 -0.04 2.70 2.82 3k6sB1 GLY 380 H 0.03 0.38 -0.58 -0.55 8.43 7.71 3k6sB1 GLY 380 HA2 0.03 0.16 0.61 -0.51 4.01 4.30 3k6sB1 GLY 380 HA3 0.02 -0.06 0.34 -0.51 4.01 3.80 3k6sB1 VAL 381 H 0.04 0.41 0.22 -0.55 8.24 8.37 3k6sB1 VAL 381 HA 0.04 0.04 0.75 -0.75 4.13 4.20 3k6sB1 VAL 381 HB 0.06 0.11 0.10 -0.04 2.12 2.35 3k6sB1 VAL 381 HG13 0.03 -0.05 -0.11 -0.04 0.97 0.80 3k6sB1 VAL 381 HG23 0.09 0.07 0.11 -0.04 0.95 1.18 3k6sB1 GLN 382 H 0.04 0.02 0.02 -0.55 8.47 8.00 3k6sB1 GLN 382 HA 0.09 0.44 0.96 -0.75 4.36 5.09 3k6sB1 GLN 382 HB2 0.05 0.01 0.02 -0.04 2.15 2.18 3k6sB1 GLN 382 HB3 0.06 0.12 -0.19 -0.04 2.02 1.97 3k6sB1 GLN 382 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.29 3k6sB1 GLN 382 HG3 0.02 -0.25 0.11 -0.04 2.39 2.24 3k6sB1 GLN 382 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3k6sB1 GLN 382 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3k6sB1 ILE 383 H 0.02 0.02 0.07 -0.55 8.25 7.81 3k6sB1 ILE 383 HA 0.01 0.14 0.15 -0.75 4.18 3.73 3k6sB1 ILE 383 HB -0.00 -0.12 0.16 -0.04 1.89 1.89 3k6sB1 ILE 383 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 3k6sB1 ILE 383 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.10 3k6sB1 ILE 383 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 3k6sB1 ILE 383 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.81 3k6sB1 ASN 384 H -0.01 0.00 0.01 -0.55 8.53 7.98 3k6sB1 ASN 384 HA -0.05 0.55 0.90 -0.75 4.76 5.42 3k6sB1 ASN 384 HB2 -0.04 0.05 -0.06 -0.04 2.88 2.79 3k6sB1 ASN 384 HB3 -0.03 -0.09 0.18 -0.04 2.79 2.81 3k6sB1 ASN 384 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.97 3k6sB1 ASN 384 HD22 -0.03 -0.05 0.06 -0.04 7.74 7.68 3k6sB1 VAL 385 H -0.01 0.22 -0.24 -0.55 8.24 7.66 3k6sB1 VAL 385 HA -0.02 0.20 0.85 -0.75 4.13 4.41 3k6sB1 VAL 385 HB 0.01 -0.13 0.15 -0.04 2.12 2.11 3k6sB1 VAL 385 HG13 -0.00 0.06 -0.01 -0.04 0.97 0.98 3k6sB1 VAL 385 HG23 -0.00 -0.04 -0.13 -0.04 0.95 0.74 3k6sB1 PRO 386 HA -0.02 0.21 0.36 -0.51 4.44 4.48 3k6sB1 PRO 386 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.19 3k6sB1 PRO 386 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.92 3k6sB1 PRO 386 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 3k6sB1 PRO 386 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 3k6sB1 PRO 386 HD2 -0.02 0.08 0.16 -0.04 3.68 3.85 3k6sB1 PRO 386 HD3 -0.03 0.20 -0.00 -0.04 3.65 3.78 3k6sB1 ILE 387 H 0.02 0.12 0.30 -0.55 8.25 8.14 3k6sB1 ILE 387 HA -0.07 0.23 0.81 -0.75 4.18 4.40 3k6sB1 ILE 387 HB -0.34 -0.11 0.12 -0.04 1.89 1.51 3k6sB1 ILE 387 HG12 0.19 0.20 0.26 -0.04 1.49 2.09 3k6sB1 ILE 387 HG13 -0.26 -0.02 -0.17 -0.04 1.21 0.72 3k6sB1 ILE 387 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 3k6sB1 ILE 387 HD13 0.31 -0.00 -0.02 -0.04 0.88 1.13 3k6sB1 THR 388 H -0.33 0.21 0.11 -0.55 8.28 7.72 3k6sB1 THR 388 HA -0.11 0.23 0.98 -0.75 4.39 4.73 3k6sB1 THR 388 HB 0.03 0.01 0.09 -0.04 4.32 4.41 3k6sB1 THR 388 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 3k6sB1 PHE 389 H 0.05 0.37 0.21 -0.55 8.34 8.42 3k6sB1 PHE 389 HA 0.11 0.31 0.86 -0.75 4.62 5.15 3k6sB1 PHE 389 HB2 0.10 -0.02 0.14 -0.04 3.15 3.33 3k6sB1 PHE 389 HB3 0.15 0.05 0.05 -0.04 3.06 3.27 3k6sB1 PHE 389 HD2 0.04 0.19 0.06 -0.04 7.28 7.54 3k6sB1 PHE 389 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 3k6sB1 PHE 389 HZ -0.08 0.07 -0.05 -0.04 7.32 7.22 3k6sB1 GLN 390 H 0.19 0.12 0.02 -0.55 8.47 8.25 3k6sB1 GLN 390 HA 0.01 0.16 0.76 -0.75 4.36 4.53 3k6sB1 GLN 390 HB2 0.10 0.00 -0.08 -0.04 2.15 2.13 3k6sB1 GLN 390 HB3 0.07 -0.05 0.08 -0.04 2.02 2.08 3k6sB1 GLN 390 HG2 -0.04 0.03 -0.38 -0.04 2.40 1.97 3k6sB1 GLN 390 HG3 -0.01 -0.00 -0.21 -0.04 2.39 2.12 3k6sB1 GLN 390 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 3k6sB1 GLN 390 HE22 0.01 0.00 -0.16 -0.04 7.69 7.49 3k6sB1 VAL 391 H -0.29 0.50 0.16 -0.55 8.24 8.07 3k6sB1 VAL 391 HA -0.44 0.20 0.69 -0.75 4.13 3.83 3k6sB1 VAL 391 HB -1.60 0.02 0.19 -0.04 2.12 0.69 3k6sB1 VAL 391 HG13 -0.47 0.01 -0.11 -0.04 0.97 0.35 3k6sB1 VAL 391 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.85 3k6sB1 LYS 392 H -0.31 0.38 0.11 -0.55 8.42 8.04 3k6sB1 LYS 392 HA -0.12 0.36 0.99 -0.75 4.32 4.80 3k6sB1 LYS 392 HB2 -0.09 -0.06 0.05 -0.04 1.87 1.73 3k6sB1 LYS 392 HB3 -0.05 0.00 -0.13 -0.04 1.79 1.57 3k6sB1 LYS 392 HG2 -0.06 0.00 -0.31 -0.04 1.46 1.06 3k6sB1 LYS 392 HG3 -0.09 0.07 -0.42 -0.04 1.46 0.98 3k6sB1 LYS 392 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.50 3k6sB1 LYS 392 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.50 3k6sB1 LYS 392 HE2 0.00 -0.01 -0.15 -0.04 2.99 2.79 3k6sB1 LYS 392 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.80 3k6sB1 VAL 393 H 0.06 0.48 0.21 -0.55 8.24 8.44 3k6sB1 VAL 393 HA -0.05 0.19 0.97 -0.75 4.13 4.49 3k6sB1 VAL 393 HB 0.20 -0.03 0.11 -0.04 2.12 2.35 3k6sB1 VAL 393 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 3k6sB1 VAL 393 HG23 0.22 -0.00 -0.12 -0.04 0.95 1.00 3k6sB1 THR 394 H -0.03 0.57 0.34 -0.55 8.28 8.61 3k6sB1 THR 394 HA 0.01 0.23 0.89 -0.75 4.39 4.76 3k6sB1 THR 394 HB -0.01 0.01 -0.02 -0.04 4.32 4.27 3k6sB1 THR 394 HG23 0.00 0.07 -0.17 -0.04 1.22 1.08 3k6sB1 ALA 395 H 0.00 0.20 0.12 -0.55 8.40 8.17 3k6sB1 ALA 395 HA -0.00 0.23 0.99 -0.75 4.34 4.81 3k6sB1 ALA 395 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3k6sB1 THR 396 H 0.01 0.24 0.24 -0.55 8.28 8.22 3k6sB1 THR 396 HA 0.01 0.19 0.89 -0.75 4.39 4.71 3k6sB1 THR 396 HB 0.10 0.04 0.03 -0.04 4.32 4.45 3k6sB1 THR 396 HG23 0.09 0.02 -0.09 -0.04 1.22 1.20 3k6sB1 GLU 397 H -0.00 0.08 0.18 -0.55 8.60 8.31 3k6sB1 GLU 397 HA -0.04 0.27 0.76 -0.75 4.29 4.53 3k6sB1 GLU 397 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.03 3k6sB1 GLU 397 HB3 -0.01 0.10 -0.12 -0.04 1.99 1.91 3k6sB1 GLU 397 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.24 3k6sB1 GLU 397 HG3 -0.01 -0.02 -0.39 -0.04 2.34 1.88 3k6sB1 CYS 398 H -0.03 0.16 0.05 -0.55 8.50 8.13 3k6sB1 CYS 398 HA -0.02 0.12 0.54 -0.75 4.58 4.46 3k6sB1 CYS 398 HB2 -0.03 -0.05 0.17 -0.04 2.97 3.02 3k6sB1 CYS 398 HB3 -0.02 0.04 0.09 -0.04 2.97 3.04 3k6sB1 ILE 399 H -0.01 0.32 0.20 -0.55 8.25 8.20 3k6sB1 ILE 399 HA -0.01 -0.03 0.25 -0.75 4.18 3.64 3k6sB1 ILE 399 HB -0.00 0.09 0.00 -0.04 1.89 1.94 3k6sB1 ILE 399 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 3k6sB1 ILE 399 HG13 -0.01 -0.06 -0.31 -0.04 1.21 0.78 3k6sB1 ILE 399 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 3k6sB1 ILE 399 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 3k6sB1 GLN 400 H -0.01 0.08 0.13 -0.55 8.47 8.13 3k6sB1 GLN 400 HA -0.02 0.15 0.87 -0.75 4.36 4.61 3k6sB1 GLN 400 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 3k6sB1 GLN 400 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.01 3k6sB1 GLN 400 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.33 3k6sB1 GLN 400 HG3 -0.01 0.16 -0.04 -0.04 2.39 2.45 3k6sB1 GLN 400 HE21 -0.02 -0.01 0.09 -0.04 6.97 6.99 3k6sB1 GLN 400 HE22 -0.02 0.01 0.13 -0.04 7.69 7.77 3k6sB1 GLU 401 H -0.02 0.07 0.14 -0.55 8.60 8.24 3k6sB1 GLU 401 HA -0.04 0.13 0.43 -0.75 4.29 4.06 3k6sB1 GLU 401 HB2 -0.04 -0.03 0.20 -0.04 2.09 2.18 3k6sB1 GLU 401 HB3 -0.03 -0.07 0.18 -0.04 1.99 2.03 3k6sB1 GLU 401 HG2 -0.05 0.06 -0.10 -0.04 2.34 2.21 3k6sB1 GLU 401 HG3 -0.08 0.10 0.16 -0.04 2.34 2.48 3k6sB1 GLN 402 H -0.01 0.39 0.36 -0.55 8.47 8.66 3k6sB1 GLN 402 HA 0.00 0.09 0.66 -0.75 4.36 4.36 3k6sB1 GLN 402 HB2 0.04 0.00 0.01 -0.04 2.15 2.16 3k6sB1 GLN 402 HB3 0.04 -0.11 0.18 -0.04 2.02 2.09 3k6sB1 GLN 402 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 3k6sB1 GLN 402 HG3 0.00 0.18 -0.73 -0.04 2.39 1.80 3k6sB1 GLN 402 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 3k6sB1 GLN 402 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 3k6sB1 SER 403 H 0.05 0.26 0.19 -0.55 8.46 8.41 3k6sB1 SER 403 HA -0.01 0.14 0.79 -0.75 4.49 4.65 3k6sB1 SER 403 HB2 -0.07 0.09 -0.06 -0.04 3.95 3.87 3k6sB1 SER 403 HB3 -0.05 0.01 -0.15 -0.04 3.93 3.71 3k6sB1 PHE 404 H -0.26 0.52 0.24 -0.55 8.34 8.28 3k6sB1 PHE 404 HA 0.02 0.15 0.76 -0.75 4.62 4.80 3k6sB1 PHE 404 HB2 0.06 -0.04 0.16 -0.04 3.15 3.29 3k6sB1 PHE 404 HB3 0.03 0.00 -0.10 -0.04 3.06 2.94 3k6sB1 PHE 404 HD2 0.04 -0.00 -0.13 -0.04 7.28 7.15 3k6sB1 PHE 404 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 3k6sB1 PHE 404 HZ 0.04 -0.01 -0.12 -0.04 7.32 7.19 3k6sB1 VAL 405 H 0.38 0.18 0.23 -0.55 8.24 8.48 3k6sB1 VAL 405 HA -0.08 0.29 1.08 -0.75 4.13 4.67 3k6sB1 VAL 405 HB 0.05 -0.01 -0.07 -0.04 2.12 2.06 3k6sB1 VAL 405 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 3k6sB1 VAL 405 HG23 0.11 -0.03 -0.02 -0.04 0.95 0.97 3k6sB1 ILE 406 H 0.08 0.40 0.21 -0.55 8.25 8.38 3k6sB1 ILE 406 HA 0.28 0.18 1.08 -0.75 4.18 4.96 3k6sB1 ILE 406 HB 0.19 -0.04 0.16 -0.04 1.89 2.15 3k6sB1 ILE 406 HG12 0.43 0.04 -0.13 -0.04 1.49 1.80 3k6sB1 ILE 406 HG13 0.42 -0.13 -0.32 -0.04 1.21 1.14 3k6sB1 ILE 406 HG23 0.24 0.04 -0.21 -0.04 0.93 0.96 3k6sB1 ILE 406 HD13 0.38 0.00 -0.09 -0.04 0.88 1.13 3k6sB1 ARG 407 H 0.11 0.14 0.06 -0.55 8.46 8.22 3k6sB1 ARG 407 HA 0.07 0.22 0.79 -0.75 4.34 4.66 3k6sB1 ARG 407 HB2 0.04 -0.08 -0.14 -0.04 1.90 1.68 3k6sB1 ARG 407 HB3 0.06 0.15 -0.07 -0.04 1.80 1.91 3k6sB1 ARG 407 HG2 0.05 0.08 -0.10 -0.04 1.67 1.66 3k6sB1 ARG 407 HG3 0.07 -0.17 -0.21 -0.04 1.67 1.32 3k6sB1 ARG 407 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.06 3k6sB1 ARG 407 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.03 3k6sB1 ALA 408 H 0.08 0.22 0.09 -0.55 8.40 8.25 3k6sB1 ALA 408 HA 0.03 0.12 0.57 -0.75 4.34 4.31 3k6sB1 ALA 408 HB3 -0.09 -0.02 0.07 -0.04 1.41 1.33 3k6sB1 LEU 409 H 0.11 -0.03 -0.10 -0.55 8.37 7.80 3k6sB1 LEU 409 HA -0.02 0.04 0.30 -0.75 4.35 3.91 3k6sB1 LEU 409 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.56 3k6sB1 LEU 409 HB3 -0.21 0.10 0.02 -0.04 1.64 1.50 3k6sB1 LEU 409 HG -0.19 -0.19 0.07 -0.04 1.64 1.29 3k6sB1 LEU 409 HD13 -0.61 0.02 0.04 -0.04 0.93 0.34 3k6sB1 LEU 409 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 3k6sB1 GLY 410 H -0.10 0.16 0.23 -0.55 8.43 8.18 3k6sB1 GLY 410 HA2 -0.25 -0.02 0.28 -0.51 4.01 3.51 3k6sB1 GLY 410 HA3 -0.40 0.12 0.60 -0.51 4.01 3.82 3k6sB1 PHE 411 H 0.02 0.23 0.14 -0.55 8.34 8.18 3k6sB1 PHE 411 HA 0.00 0.12 0.74 -0.75 4.62 4.72 3k6sB1 PHE 411 HB2 0.02 0.10 0.06 -0.04 3.15 3.29 3k6sB1 PHE 411 HB3 0.05 -0.21 0.07 -0.04 3.06 2.93 3k6sB1 PHE 411 HD2 0.05 -0.06 -0.30 -0.04 7.28 6.93 3k6sB1 PHE 411 HE2 0.12 -0.04 -0.03 -0.04 7.38 7.39 3k6sB1 PHE 411 HZ 0.14 0.02 -0.06 -0.04 7.32 7.38 3k6sB1 THR 412 H 0.10 0.17 0.14 -0.55 8.28 8.14 3k6sB1 THR 412 HA 0.02 0.17 0.37 -0.75 4.39 4.20 3k6sB1 THR 412 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 3k6sB1 THR 412 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 3k6sB1 ASP 413 H 0.13 0.01 -0.29 -0.55 8.40 7.70 3k6sB1 ASP 413 HA 0.05 0.06 0.48 -0.75 4.63 4.46 3k6sB1 ASP 413 HB2 0.09 0.02 0.11 -0.04 2.71 2.89 3k6sB1 ASP 413 HB3 0.07 0.05 -0.00 -0.04 2.70 2.78 3k6sB1 ILE 414 H 0.03 0.18 0.26 -0.55 8.25 8.17 3k6sB1 ILE 414 HA 0.04 0.11 0.75 -0.75 4.18 4.33 3k6sB1 ILE 414 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 3k6sB1 ILE 414 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 3k6sB1 ILE 414 HG13 0.02 0.23 -0.04 -0.04 1.21 1.39 3k6sB1 ILE 414 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 3k6sB1 ILE 414 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 3k6sB1 VAL 415 H 0.04 0.21 0.01 -0.55 8.24 7.95 3k6sB1 VAL 415 HA 0.01 0.27 0.96 -0.75 4.13 4.62 3k6sB1 VAL 415 HB 0.05 -0.01 0.23 -0.04 2.12 2.35 3k6sB1 VAL 415 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 3k6sB1 VAL 415 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 3k6sB1 THR 416 H -0.03 0.30 0.07 -0.55 8.28 8.07 3k6sB1 THR 416 HA -0.09 0.10 0.47 -0.75 4.39 4.13 3k6sB1 THR 416 HB -0.05 -0.01 0.22 -0.04 4.32 4.44 3k6sB1 THR 416 HG23 -0.07 -0.01 -0.14 -0.04 1.22 0.96 3k6sB1 VAL 417 H -0.29 0.42 0.43 -0.55 8.24 8.25 3k6sB1 VAL 417 HA -0.27 -0.08 0.72 -0.75 4.13 3.75 3k6sB1 VAL 417 HB -1.14 -0.05 0.09 -0.04 2.12 0.99 3k6sB1 VAL 417 HG13 -0.44 0.01 -0.08 -0.04 0.97 0.42 3k6sB1 VAL 417 HG23 -0.16 0.03 -0.04 -0.04 0.95 0.74 3k6sB1 GLN 418 H -0.20 0.15 0.17 -0.55 8.47 8.05 3k6sB1 GLN 418 HA -0.15 0.05 0.67 -0.75 4.36 4.18 3k6sB1 GLN 418 HB2 -0.11 -0.00 0.05 -0.04 2.15 2.05 3k6sB1 GLN 418 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.86 3k6sB1 GLN 418 HG2 -0.14 0.02 -0.22 -0.04 2.40 2.02 3k6sB1 GLN 418 HG3 -0.09 0.05 0.05 -0.04 2.39 2.35 3k6sB1 GLN 418 HE21 -0.07 -0.04 -0.05 -0.04 6.97 6.76 3k6sB1 GLN 418 HE22 -0.09 0.05 -0.07 -0.04 7.69 7.53 3k6sB1 VAL 419 H -0.08 0.52 0.37 -0.55 8.24 8.50 3k6sB1 VAL 419 HA -0.08 0.16 0.98 -0.75 4.13 4.44 3k6sB1 VAL 419 HB 0.06 0.01 -0.00 -0.04 2.12 2.14 3k6sB1 VAL 419 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.67 3k6sB1 VAL 419 HG23 0.18 0.01 -0.23 -0.04 0.95 0.87 3k6sB1 LEU 420 H -0.16 0.49 0.20 -0.55 8.37 8.36 3k6sB1 LEU 420 HA -0.13 0.17 0.97 -0.75 4.35 4.61 3k6sB1 LEU 420 HB2 -0.52 -0.00 0.13 -0.04 1.64 1.21 3k6sB1 LEU 420 HB3 -0.28 -0.00 -0.06 -0.04 1.64 1.26 3k6sB1 LEU 420 HG -0.37 0.02 -0.25 -0.04 1.64 1.00 3k6sB1 LEU 420 HD13 -0.97 -0.01 -0.13 -0.04 0.93 -0.22 3k6sB1 LEU 420 HD23 -0.17 0.03 -0.15 -0.04 0.89 0.56 3k6sB1 PRO 421 HA -0.02 0.15 0.48 -0.51 4.44 4.54 3k6sB1 PRO 421 HB2 -0.03 -0.11 0.16 -0.04 2.28 2.26 3k6sB1 PRO 421 HB3 -0.02 0.21 -0.05 -0.04 2.02 2.12 3k6sB1 PRO 421 HG2 -0.03 -0.16 -0.08 -0.04 2.03 1.71 3k6sB1 PRO 421 HG3 -0.02 -0.00 -0.75 -0.04 2.03 1.21 3k6sB1 PRO 421 HD2 -0.06 0.04 0.17 -0.04 3.68 3.78 3k6sB1 PRO 421 HD3 -0.05 0.22 -0.02 -0.04 3.65 3.76 3k6sB1 GLN 422 H 0.00 0.50 0.14 -0.55 8.47 8.57 3k6sB1 GLN 422 HA 0.03 0.02 0.63 -0.75 4.36 4.29 3k6sB1 GLN 422 HB2 0.12 -0.09 -0.20 -0.04 2.15 1.94 3k6sB1 GLN 422 HB3 0.06 0.01 -0.49 -0.04 2.02 1.57 3k6sB1 GLN 422 HG2 0.05 0.07 -0.37 -0.04 2.40 2.11 3k6sB1 GLN 422 HG3 0.13 -0.06 -0.13 -0.04 2.39 2.29 3k6sB1 GLN 422 HE21 0.02 0.16 -0.12 -0.04 6.97 6.99 3k6sB1 GLN 422 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.52 3k6sB1 CYS 423 H 0.00 0.05 0.09 -0.55 8.50 8.09 3k6sB1 CYS 423 HA -0.01 0.25 0.68 -0.75 4.58 4.76 3k6sB1 CYS 423 HB2 -0.02 -0.12 0.03 -0.04 2.97 2.81 3k6sB1 CYS 423 HB3 -0.03 0.01 -0.02 -0.04 2.97 2.88 3k6sB1 GLU 424 H -0.02 0.06 0.13 -0.55 8.60 8.22 3k6sB1 GLU 424 HA -0.04 -0.04 0.31 -0.75 4.29 3.76 3k6sB1 GLU 424 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 3k6sB1 GLU 424 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.83 3k6sB1 GLU 424 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 3k6sB1 GLU 424 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 3k6sB1 CYS 425 H -0.06 0.04 0.03 -0.55 8.50 7.96 3k6sB1 CYS 425 HA -0.02 0.22 0.90 -0.75 4.58 4.92 3k6sB1 CYS 425 HB2 -0.03 0.04 0.03 -0.04 2.97 2.97 3k6sB1 CYS 425 HB3 -0.04 0.19 -0.08 -0.04 2.97 2.99 3k6sB1 ARG 426 H -0.01 0.16 -0.05 -0.55 8.46 8.01 3k6sB1 ARG 426 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 3k6sB1 ARG 426 HB2 0.00 0.05 -0.01 -0.04 1.90 1.90 3k6sB1 ARG 426 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 3k6sB1 ARG 426 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.57 3k6sB1 ARG 426 HG3 0.00 0.05 0.00 -0.04 1.67 1.68 3k6sB1 ARG 426 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 3k6sB1 ARG 426 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 3k6sB1 CYS 427 H 0.01 0.06 0.13 -0.55 8.50 8.16 3k6sB1 CYS 427 HA 0.02 0.14 0.63 -0.75 4.58 4.62 3k6sB1 CYS 427 HB2 0.02 -0.11 0.12 -0.04 2.97 2.96 3k6sB1 CYS 427 HB3 0.04 -0.08 0.07 -0.04 2.97 2.95 3k6sB1 ARG 428 H 0.03 0.22 0.28 -0.55 8.46 8.43 3k6sB1 ARG 428 HA 0.02 0.15 0.66 -0.75 4.34 4.41 3k6sB1 ARG 428 HB2 0.04 -0.10 0.00 -0.04 1.90 1.80 3k6sB1 ARG 428 HB3 0.04 0.02 0.25 -0.04 1.80 2.07 3k6sB1 ARG 428 HG2 0.02 -0.02 0.18 -0.04 1.67 1.81 3k6sB1 ARG 428 HG3 0.03 0.16 -0.18 -0.04 1.67 1.64 3k6sB1 ARG 428 HD2 0.03 0.02 0.06 -0.04 3.22 3.28 3k6sB1 ARG 428 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 3k6sB1 ASP 429 H 0.03 0.10 0.24 -0.55 8.40 8.22 3k6sB1 ASP 429 HA 0.03 0.27 0.87 -0.75 4.63 5.05 3k6sB1 ASP 429 HB2 -0.00 -0.12 0.22 -0.04 2.71 2.76 3k6sB1 ASP 429 HB3 -0.00 0.12 -0.03 -0.04 2.70 2.74 3k6sB1 GLN 430 H 0.01 0.18 0.13 -0.55 8.47 8.24 3k6sB1 GLN 430 HA 0.08 0.31 0.71 -0.75 4.36 4.70 3k6sB1 GLN 430 HB2 0.07 0.11 0.16 -0.04 2.15 2.45 3k6sB1 GLN 430 HB3 0.10 -0.02 0.07 -0.04 2.02 2.13 3k6sB1 GLN 430 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.33 3k6sB1 GLN 430 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 3k6sB1 GLN 430 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 3k6sB1 GLN 430 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 3k6sB1 SER 431 H 0.02 -0.04 -0.33 -0.55 8.46 7.57 3k6sB1 SER 431 HA 0.01 0.21 0.80 -0.75 4.49 4.76 3k6sB1 SER 431 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 3k6sB1 SER 431 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 3k6sB1 ARG 432 H 0.02 0.02 -0.07 -0.55 8.46 7.88 3k6sB1 ARG 432 HA 0.02 0.08 0.76 -0.75 4.34 4.44 3k6sB1 ARG 432 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 3k6sB1 ARG 432 HB3 0.03 -0.03 0.20 -0.04 1.80 1.96 3k6sB1 ARG 432 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 3k6sB1 ARG 432 HG3 0.02 0.05 -0.16 -0.04 1.67 1.55 3k6sB1 ARG 432 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 3k6sB1 ARG 432 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.12 3k6sB1 ASP 433 H 0.02 0.16 0.09 -0.55 8.40 8.12 3k6sB1 ASP 433 HA 0.01 -0.11 0.39 -0.75 4.63 4.17 3k6sB1 ASP 433 HB2 0.02 0.35 -0.02 -0.04 2.71 3.02 3k6sB1 ASP 433 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 3k6sB1 ARG 434 H 0.02 0.11 -0.02 -0.55 8.46 8.02 3k6sB1 ARG 434 HA 0.02 0.31 0.69 -0.75 4.34 4.60 3k6sB1 ARG 434 HB2 0.02 -0.09 0.06 -0.04 1.90 1.84 3k6sB1 ARG 434 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 3k6sB1 ARG 434 HG2 0.03 0.06 0.08 -0.04 1.67 1.80 3k6sB1 ARG 434 HG3 0.02 0.06 -0.06 -0.04 1.67 1.66 3k6sB1 ARG 434 HD2 0.01 -0.08 0.05 -0.04 3.22 3.16 3k6sB1 ARG 434 HD3 0.02 -0.00 0.06 -0.04 3.22 3.25 3k6sB1 SER 435 H 0.01 -0.18 -0.21 -0.55 8.46 7.54 3k6sB1 SER 435 HA 0.02 0.12 0.48 -0.75 4.49 4.36 3k6sB1 SER 435 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 3k6sB1 SER 435 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3k6sB1 LEU 436 H -0.00 -0.01 -0.00 -0.55 8.37 7.81 3k6sB1 LEU 436 HA -0.07 0.00 0.40 -0.75 4.35 3.93 3k6sB1 LEU 436 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.62 3k6sB1 LEU 436 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 3k6sB1 LEU 436 HG -0.00 -0.08 0.06 -0.04 1.64 1.57 3k6sB1 LEU 436 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3k6sB1 LEU 436 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 3k6sB1 CYS 437 H -0.21 0.08 0.07 -0.55 8.50 7.89 3k6sB1 CYS 437 HA -0.17 -0.05 -0.37 -0.75 4.58 3.23 3k6sB1 CYS 437 HB2 -0.07 0.36 -0.01 -0.04 2.97 3.21 3k6sB1 CYS 437 HB3 -0.10 -0.06 -0.28 -0.04 2.97 2.48 3k6sB1 HIS 438 H -0.21 -0.10 -0.19 -0.55 8.41 7.37 3k6sB1 HIS 438 HA -0.04 0.06 0.28 -0.75 4.63 4.18 3k6sB1 HIS 438 HB2 -0.07 0.21 -0.17 -0.04 3.26 3.19 3k6sB1 HIS 438 HB3 -0.05 -0.05 0.18 -0.04 3.20 3.24 3k6sB1 HIS 438 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 3k6sB1 HIS 438 HE1 0.00 -0.07 0.01 -0.04 7.75 7.65 3k6sB1 GLY 439 H -0.00 0.35 -0.67 -0.55 8.43 7.56 3k6sB1 GLY 439 HA2 -0.01 0.24 0.40 -0.51 4.01 4.13 3k6sB1 GLY 439 HA3 -0.02 -0.07 0.27 -0.51 4.01 3.69 3k6sB1 LYS 440 H -0.15 0.49 -0.68 -0.55 8.42 7.52 3k6sB1 LYS 440 HA -0.15 0.07 0.79 -0.75 4.32 4.27 3k6sB1 LYS 440 HB2 -0.85 0.14 0.19 -0.04 1.87 1.31 3k6sB1 LYS 440 HB3 -1.02 -0.18 0.19 -0.04 1.79 0.74 3k6sB1 LYS 440 HG2 -0.33 0.23 0.06 -0.04 1.46 1.38 3k6sB1 LYS 440 HG3 -1.00 -0.06 0.05 -0.04 1.46 0.40 3k6sB1 LYS 440 HD2 -0.12 -0.10 0.02 -0.04 1.69 1.45 3k6sB1 LYS 440 HD3 -0.13 0.11 -0.16 -0.04 1.68 1.46 3k6sB1 LYS 440 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 3k6sB1 LYS 440 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 3k6sB1 GLY 441 H -0.02 0.39 -0.38 -0.55 8.43 7.87 3k6sB1 GLY 441 HA2 0.07 -0.03 0.29 -0.51 4.01 3.82 3k6sB1 GLY 441 HA3 -0.08 0.06 0.31 -0.51 4.01 3.80 3k6sB1 PHE 442 H -0.25 0.34 0.11 -0.55 8.34 7.98 3k6sB1 PHE 442 HA -0.01 0.25 0.82 -0.75 4.62 4.92 3k6sB1 PHE 442 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.11 3k6sB1 PHE 442 HB3 -0.00 -0.02 -0.00 -0.04 3.06 3.00 3k6sB1 PHE 442 HD2 -0.00 -0.01 -0.13 -0.04 7.28 7.09 3k6sB1 PHE 442 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 3k6sB1 PHE 442 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 3k6sB1 LEU 443 H 0.19 0.20 0.09 -0.55 8.37 8.30 3k6sB1 LEU 443 HA -0.06 0.22 1.00 -0.75 4.35 4.77 3k6sB1 LEU 443 HB2 0.01 0.07 -0.13 -0.04 1.64 1.55 3k6sB1 LEU 443 HB3 0.05 0.05 0.08 -0.04 1.64 1.78 3k6sB1 LEU 443 HG 0.02 0.36 -0.10 -0.04 1.64 1.88 3k6sB1 LEU 443 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 3k6sB1 LEU 443 HD23 0.05 -0.11 -0.23 -0.04 0.89 0.57 3k6sB1 GLU 444 H 0.03 0.72 -0.02 -0.55 8.60 8.79 3k6sB1 GLU 444 HA 0.08 0.03 0.72 -0.75 4.29 4.37 3k6sB1 GLU 444 HB2 0.17 0.06 -0.13 -0.04 2.09 2.15 3k6sB1 GLU 444 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 3k6sB1 GLU 444 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 3k6sB1 GLU 444 HG3 -0.08 -0.05 -0.10 -0.04 2.34 2.07 3k6sB1 CYS 445 H 0.07 0.08 0.04 -0.55 8.50 8.14 3k6sB1 CYS 445 HA 0.11 0.01 0.35 -0.75 4.58 4.29 3k6sB1 CYS 445 HB2 0.09 0.07 -0.14 -0.04 2.97 2.95 3k6sB1 CYS 445 HB3 0.39 0.04 0.19 -0.04 2.97 3.55 3k6sB1 GLY 446 H 0.09 0.01 -0.11 -0.55 8.43 7.87 3k6sB1 GLY 446 HA2 0.06 -0.08 0.34 -0.51 4.01 3.82 3k6sB1 GLY 446 HA3 0.11 0.22 0.69 -0.51 4.01 4.52 3k6sB1 ILE 447 H 0.21 0.29 0.07 -0.55 8.25 8.27 3k6sB1 ILE 447 HA 0.05 0.02 0.34 -0.75 4.18 3.84 3k6sB1 ILE 447 HB 0.09 0.00 0.08 -0.04 1.89 2.02 3k6sB1 ILE 447 HG12 0.39 0.14 0.00 -0.04 1.49 1.98 3k6sB1 ILE 447 HG13 0.08 -0.07 -0.29 -0.04 1.21 0.89 3k6sB1 ILE 447 HG23 0.20 0.01 0.10 -0.04 0.93 1.20 3k6sB1 ILE 447 HD13 0.22 -0.02 -0.09 -0.04 0.88 0.95 3k6sB1 CYS 448 H -0.03 0.19 0.18 -0.55 8.50 8.30 3k6sB1 CYS 448 HA -0.16 0.15 1.06 -0.75 4.58 4.87 3k6sB1 CYS 448 HB2 -0.10 -0.13 -0.06 -0.04 2.97 2.64 3k6sB1 CYS 448 HB3 -0.15 0.18 -0.19 -0.04 2.97 2.76 3k6sB1 ARG 449 H -0.65 0.24 0.05 -0.55 8.46 7.55 3k6sB1 ARG 449 HA -0.21 0.10 0.82 -0.75 4.34 4.30 3k6sB1 ARG 449 HB2 -1.30 -0.07 0.12 -0.04 1.90 0.61 3k6sB1 ARG 449 HB3 -0.17 0.05 0.03 -0.04 1.80 1.67 3k6sB1 ARG 449 HG2 -0.11 0.16 -0.10 -0.04 1.67 1.58 3k6sB1 ARG 449 HG3 -0.25 -0.04 -0.11 -0.04 1.67 1.22 3k6sB1 ARG 449 HD2 0.05 -0.07 -0.06 -0.04 3.22 3.09 3k6sB1 ARG 449 HD3 0.33 -0.01 -0.06 -0.04 3.22 3.44 3k6sB1 CYS 450 H -0.10 0.12 0.15 -0.55 8.50 8.13 3k6sB1 CYS 450 HA -0.06 0.07 0.46 -0.75 4.58 4.29 3k6sB1 CYS 450 HB2 0.04 0.28 0.08 -0.04 2.97 3.33 3k6sB1 CYS 450 HB3 0.11 -0.11 0.07 -0.04 2.97 3.00 3k6sB1 ASP 451 H 0.17 0.17 0.21 -0.55 8.40 8.40 3k6sB1 ASP 451 HA 0.15 0.14 0.43 -0.75 4.63 4.60 3k6sB1 ASP 451 HB2 0.32 -0.14 0.14 -0.04 2.71 2.99 3k6sB1 ASP 451 HB3 0.16 -0.10 0.21 -0.04 2.70 2.93 3k6sB1 THR 452 H 0.09 0.11 0.16 -0.55 8.28 8.10 3k6sB1 THR 452 HA 0.05 0.14 0.46 -0.75 4.39 4.28 3k6sB1 THR 452 HB 0.02 0.03 0.01 -0.04 4.32 4.35 3k6sB1 THR 452 HG23 0.04 0.01 0.07 -0.04 1.22 1.29 3k6sB1 GLY 453 H 0.04 -0.03 -0.20 -0.55 8.43 7.69 3k6sB1 GLY 453 HA2 -0.08 0.20 0.56 -0.51 4.01 4.17 3k6sB1 GLY 453 HA3 -0.18 -0.01 0.23 -0.51 4.01 3.53 3k6sB1 TYR 454 H 0.13 0.08 -0.19 -0.55 8.29 7.76 3k6sB1 TYR 454 HA 0.02 0.17 1.05 -0.75 4.56 5.05 3k6sB1 TYR 454 HB2 0.02 -0.20 0.21 -0.04 3.06 3.04 3k6sB1 TYR 454 HB3 0.02 0.16 0.08 -0.04 2.98 3.19 3k6sB1 TYR 454 HD2 0.03 0.01 0.00 -0.04 7.15 7.16 3k6sB1 TYR 454 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.80 3k6sB1 ILE 455 H 0.11 0.57 0.06 -0.55 8.25 8.44 3k6sB1 ILE 455 HA 0.04 0.18 0.73 -0.75 4.18 4.38 3k6sB1 ILE 455 HB 0.03 -0.04 -0.29 -0.04 1.89 1.54 3k6sB1 ILE 455 HG12 0.02 -0.12 -0.87 -0.04 1.49 0.48 3k6sB1 ILE 455 HG13 0.01 -0.00 -0.22 -0.04 1.21 0.96 3k6sB1 ILE 455 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3k6sB1 ILE 455 HD13 0.03 0.09 0.01 -0.04 0.88 0.97 3k6sB1 GLY 456 H 0.01 0.22 0.11 -0.55 8.43 8.23 3k6sB1 GLY 456 HA2 0.01 0.15 0.37 -0.51 4.01 4.02 3k6sB1 GLY 456 HA3 0.02 0.02 0.87 -0.51 4.01 4.41 3k6sB1 LYS 457 H -0.01 0.24 0.19 -0.55 8.42 8.28 3k6sB1 LYS 457 HA -0.01 0.18 0.53 -0.75 4.32 4.26 3k6sB1 LYS 457 HB2 -0.00 0.03 0.19 -0.04 1.87 2.04 3k6sB1 LYS 457 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 3k6sB1 LYS 457 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 3k6sB1 LYS 457 HG3 -0.02 -0.01 -0.20 -0.04 1.46 1.19 3k6sB1 LYS 457 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3k6sB1 LYS 457 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 3k6sB1 LYS 457 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3k6sB1 LYS 457 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 3k6sB1 ASN 458 H -0.04 -0.10 -0.48 -0.55 8.53 7.36 3k6sB1 ASN 458 HA -0.11 0.22 0.57 -0.75 4.76 4.69 3k6sB1 ASN 458 HB2 -0.13 -0.03 0.01 -0.04 2.88 2.69 3k6sB1 ASN 458 HB3 -0.32 -0.07 0.18 -0.04 2.79 2.54 3k6sB1 ASN 458 HD21 -0.04 0.06 -0.08 -0.04 7.03 6.94 3k6sB1 ASN 458 HD22 -0.04 -0.04 -0.10 -0.04 7.74 7.51 3k6sB1 CYS 459 H -0.05 0.42 -0.32 -0.55 8.50 8.00 3k6sB1 CYS 459 HA 0.03 0.06 -0.02 -0.75 4.58 3.90 3k6sB1 CYS 459 HB2 -0.10 0.17 -0.30 -0.04 2.97 2.71 3k6sB1 CYS 459 HB3 -0.06 0.08 0.05 -0.04 2.97 3.00 3k6sB1 GLU 460 H 0.00 -0.26 -0.64 -0.55 8.60 7.16 3k6sB1 GLU 460 HA 0.41 0.18 0.51 -0.75 4.29 4.64 3k6sB1 GLU 460 HB2 0.30 0.01 0.04 -0.04 2.09 2.40 3k6sB1 GLU 460 HB3 0.02 -0.00 -0.03 -0.04 1.99 1.93 3k6sB1 GLU 460 HG2 0.08 0.08 -0.29 -0.04 2.34 2.17 3k6sB1 GLU 460 HG3 0.08 -0.00 -0.05 -0.04 2.34 2.32 3k6sB1 CYS 461 H 0.08 0.01 0.05 -0.55 8.50 8.09 3k6sB1 CYS 461 HA 0.08 0.12 0.69 -0.75 4.58 4.72 3k6sB1 CYS 461 HB2 0.05 0.11 -0.00 -0.04 2.97 3.09 3k6sB1 CYS 461 HB3 0.04 0.08 -0.06 -0.04 2.97 2.99 3k6sB1 GLN 462 H 0.04 0.20 0.19 -0.55 8.47 8.36 3k6sB1 GLN 462 HA -0.01 0.18 0.97 -0.75 4.36 4.76 3k6sB1 GLN 462 HB2 0.01 0.06 0.01 -0.04 2.15 2.19 3k6sB1 GLN 462 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 3k6sB1 GLN 462 HG2 -0.12 -0.13 0.01 -0.04 2.40 2.13 3k6sB1 GLN 462 HG3 -0.34 0.29 0.22 -0.04 2.39 2.52 3k6sB1 GLN 462 HE21 -0.11 -0.03 -0.01 -0.04 6.97 6.78 3k6sB1 GLN 462 HE22 -0.19 0.01 0.00 -0.04 7.69 7.48 3k6sB1 THR 463 H -0.08 0.50 0.11 -0.55 8.28 8.26 3k6sB1 THR 463 HA -0.01 0.07 0.34 -0.75 4.39 4.04 3k6sB1 THR 463 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 3k6sB1 THR 463 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 3k6sB1 GLN 464 H -0.03 0.18 -0.84 -0.55 8.47 7.24 3k6sB1 GLN 464 HA -0.01 0.09 0.53 -0.75 4.36 4.22 3k6sB1 GLN 464 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.12 3k6sB1 GLN 464 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 3k6sB1 GLN 464 HG2 -0.02 0.04 0.05 -0.04 2.40 2.43 3k6sB1 GLN 464 HG3 -0.04 -0.03 -0.47 -0.04 2.39 1.80 3k6sB1 GLN 464 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3k6sB1 GLN 464 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 3k6sB1 GLY 465 H 0.00 0.11 0.01 -0.55 8.43 8.01 3k6sB1 GLY 465 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 3k6sB1 GLY 465 HA3 0.00 0.03 0.13 -0.51 4.01 3.67 3k6sB1 ARG 466 H 0.01 0.26 0.19 -0.55 8.46 8.37 3k6sB1 ARG 466 HA 0.01 0.07 0.55 -0.75 4.34 4.22 3k6sB1 ARG 466 HB2 0.01 -0.01 -0.16 -0.04 1.90 1.70 3k6sB1 ARG 466 HB3 0.02 -0.13 0.03 -0.04 1.80 1.67 3k6sB1 ARG 466 HG2 0.02 0.22 0.31 -0.04 1.67 2.18 3k6sB1 ARG 466 HG3 0.01 0.14 -0.35 -0.04 1.67 1.44 3k6sB1 ARG 466 HD2 0.03 -0.02 0.10 -0.04 3.22 3.29 3k6sB1 ARG 466 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3k6sB1 SER 467 H 0.01 0.23 0.16 -0.55 8.46 8.32 3k6sB1 SER 467 HA 0.01 -0.09 0.15 -0.75 4.49 3.81 3k6sB1 SER 467 HB2 0.01 -0.01 0.22 -0.04 3.95 4.13 3k6sB1 SER 467 HB3 0.01 0.02 0.09 -0.04 3.93 4.02 3k6sB1 SER 468 H 0.01 0.15 0.13 -0.55 8.46 8.20 3k6sB1 SER 468 HA 0.01 0.28 0.91 -0.75 4.49 4.93 3k6sB1 SER 468 HB2 0.01 -0.10 0.01 -0.04 3.95 3.83 3k6sB1 SER 468 HB3 0.01 -0.09 0.15 -0.04 3.93 3.95 3k6sB1 GLN 469 H 0.01 0.14 0.15 -0.55 8.47 8.23 3k6sB1 GLN 469 HA 0.01 0.20 0.45 -0.75 4.36 4.27 3k6sB1 GLN 469 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 3k6sB1 GLN 469 HB3 0.01 -0.09 0.23 -0.04 2.02 2.13 3k6sB1 GLN 469 HG2 0.00 -0.00 -0.15 -0.04 2.40 2.22 3k6sB1 GLN 469 HG3 0.00 0.05 -0.04 -0.04 2.39 2.36 3k6sB1 GLN 469 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 3k6sB1 GLN 469 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 3k6sB1 GLU 470 H 0.01 0.13 0.09 -0.55 8.60 8.28 3k6sB1 GLU 470 HA 0.01 0.28 0.65 -0.75 4.29 4.47 3k6sB1 GLU 470 HB2 0.00 -0.02 0.09 -0.04 2.09 2.13 3k6sB1 GLU 470 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 3k6sB1 GLU 470 HG2 0.01 0.09 -0.04 -0.04 2.34 2.35 3k6sB1 GLU 470 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.24 3k6sB1 LEU 471 H 0.01 0.02 -0.49 -0.55 8.37 7.37 3k6sB1 LEU 471 HA 0.01 0.18 0.63 -0.75 4.35 4.41 3k6sB1 LEU 471 HB2 0.01 -0.00 -0.09 -0.04 1.64 1.52 3k6sB1 LEU 471 HB3 0.01 -0.14 0.03 -0.04 1.64 1.49 3k6sB1 LEU 471 HG 0.01 -0.09 -0.03 -0.04 1.64 1.49 3k6sB1 LEU 471 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3k6sB1 LEU 471 HD23 0.01 0.05 -0.06 -0.04 0.89 0.84 3k6sB1 GLU 472 H 0.01 0.26 -0.40 -0.55 8.60 7.93 3k6sB1 GLU 472 HA 0.02 0.13 0.43 -0.75 4.29 4.12 3k6sB1 GLU 472 HB2 0.01 0.13 0.12 -0.04 2.09 2.31 3k6sB1 GLU 472 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 3k6sB1 GLU 472 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 3k6sB1 GLU 472 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 3k6sB1 GLY 473 H 0.02 0.19 -1.16 -0.55 8.43 6.93 3k6sB1 GLY 473 HA2 0.02 0.10 0.40 -0.51 4.01 4.02 3k6sB1 GLY 473 HA3 0.02 0.08 0.28 -0.51 4.01 3.87 3k6sB1 SER 474 H 0.03 0.20 0.07 -0.55 8.46 8.21 3k6sB1 SER 474 HA 0.13 0.17 0.60 -0.75 4.49 4.64 3k6sB1 SER 474 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 3k6sB1 SER 474 HB3 0.00 0.15 0.09 -0.04 3.93 4.12 3k6sB1 CYS 475 H 0.06 -0.06 -1.16 -0.55 8.50 6.79 3k6sB1 CYS 475 HA 0.01 0.13 0.52 -0.75 4.58 4.49 3k6sB1 CYS 475 HB2 0.02 0.24 0.07 -0.04 2.97 3.26 3k6sB1 CYS 475 HB3 0.04 -0.02 -0.12 -0.04 2.97 2.84 3k6sB1 ARG 476 H 0.16 0.45 -0.40 -0.55 8.46 8.11 3k6sB1 ARG 476 HA 0.15 0.02 0.64 -0.75 4.34 4.40 3k6sB1 ARG 476 HB2 -0.01 -0.01 -0.12 -0.04 1.90 1.71 3k6sB1 ARG 476 HB3 0.04 -0.09 -0.17 -0.04 1.80 1.54 3k6sB1 ARG 476 HG2 0.04 0.20 0.07 -0.04 1.67 1.94 3k6sB1 ARG 476 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 3k6sB1 ARG 476 HD2 0.00 -0.10 -0.00 -0.04 3.22 3.08 3k6sB1 ARG 476 HD3 -0.01 0.15 0.04 -0.04 3.22 3.36 3k6sB1 LYS 477 H -0.47 0.11 0.02 -0.55 8.42 7.53 3k6sB1 LYS 477 HA -0.97 0.07 0.23 -0.75 4.32 2.90 3k6sB1 LYS 477 HB2 -0.46 0.02 0.02 -0.04 1.87 1.40 3k6sB1 LYS 477 HB3 -1.09 -0.02 0.07 -0.04 1.79 0.71 3k6sB1 LYS 477 HG2 -0.27 -0.01 0.07 -0.04 1.46 1.21 3k6sB1 LYS 477 HG3 -0.21 -0.04 -0.05 -0.04 1.46 1.13 3k6sB1 LYS 477 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.51 3k6sB1 LYS 477 HD3 -0.16 0.01 -0.05 -0.04 1.68 1.44 3k6sB1 LYS 477 HE2 -0.26 -0.03 -0.01 -0.04 2.99 2.65 3k6sB1 LYS 477 HE3 -0.14 0.04 -0.00 -0.04 2.99 2.84 3k6sB1 ASP 478 H -0.15 0.09 -0.16 -0.55 8.40 7.63 3k6sB1 ASP 478 HA -0.06 0.26 0.73 -0.75 4.63 4.80 3k6sB1 ASP 478 HB2 -0.05 -0.10 0.11 -0.04 2.71 2.63 3k6sB1 ASP 478 HB3 -0.08 0.12 -0.15 -0.04 2.70 2.55 3k6sB1 ASN 479 H -0.03 0.16 0.13 -0.55 8.53 8.24 3k6sB1 ASN 479 HA -0.01 0.15 0.38 -0.75 4.76 4.52 3k6sB1 ASN 479 HB2 -0.01 0.02 0.14 -0.04 2.88 2.98 3k6sB1 ASN 479 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 3k6sB1 ASN 479 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 3k6sB1 ASN 479 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 3k6sB1 ASN 480 H -0.03 0.02 -0.32 -0.55 8.53 7.65 3k6sB1 ASN 480 HA -0.02 0.23 0.76 -0.75 4.76 4.99 3k6sB1 ASN 480 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 3k6sB1 ASN 480 HB3 -0.02 0.02 0.17 -0.04 2.79 2.92 3k6sB1 ASN 480 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3k6sB1 ASN 480 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 3k6sB1 SER 481 H -0.03 0.47 -0.45 -0.55 8.46 7.90 3k6sB1 SER 481 HA -0.03 0.17 0.91 -0.75 4.49 4.78 3k6sB1 SER 481 HB2 -0.08 -0.03 -0.04 -0.04 3.95 3.76 3k6sB1 SER 481 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 3k6sB1 ILE 482 H -0.02 0.13 0.11 -0.55 8.25 7.92 3k6sB1 ILE 482 HA -0.00 0.11 0.60 -0.75 4.18 4.13 3k6sB1 ILE 482 HB -0.00 0.01 0.07 -0.04 1.89 1.93 3k6sB1 ILE 482 HG12 0.01 0.12 -0.11 -0.04 1.49 1.47 3k6sB1 ILE 482 HG13 0.01 -0.04 0.10 -0.04 1.21 1.23 3k6sB1 ILE 482 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 3k6sB1 ILE 482 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 3k6sB1 ILE 483 H 0.01 0.10 0.16 -0.55 8.25 7.97 3k6sB1 ILE 483 HA 0.03 0.10 0.29 -0.75 4.18 3.85 3k6sB1 ILE 483 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 3k6sB1 ILE 483 HG12 0.02 0.10 0.04 -0.04 1.49 1.61 3k6sB1 ILE 483 HG13 0.01 -0.03 0.15 -0.04 1.21 1.30 3k6sB1 ILE 483 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 3k6sB1 ILE 483 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 3k6sB1 CYS 484 H 0.08 0.49 0.32 -0.55 8.50 8.84 3k6sB1 CYS 484 HA 0.07 -0.02 0.31 -0.75 4.58 4.19 3k6sB1 CYS 484 HB2 -0.01 0.11 -0.36 -0.04 2.97 2.66 3k6sB1 CYS 484 HB3 -0.06 -0.01 -0.04 -0.04 2.97 2.82 3k6sB1 SER 485 H 0.03 0.28 -0.29 -0.55 8.46 7.93 3k6sB1 SER 485 HA -0.00 -0.16 0.25 -0.75 4.49 3.82 3k6sB1 SER 485 HB2 0.00 0.55 -0.13 -0.04 3.95 4.33 3k6sB1 SER 485 HB3 -0.01 -0.15 0.17 -0.04 3.93 3.90 3k6sB1 GLY 486 H 0.01 0.31 -0.48 -0.55 8.43 7.72 3k6sB1 GLY 486 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 3k6sB1 GLY 486 HA3 0.02 -0.06 0.40 -0.51 4.01 3.87 3k6sB1 LEU 487 H 0.11 0.02 0.11 -0.55 8.37 8.06 3k6sB1 LEU 487 HA 0.36 -0.09 0.32 -0.75 4.35 4.19 3k6sB1 LEU 487 HB2 -0.02 0.37 0.11 -0.04 1.64 2.06 3k6sB1 LEU 487 HB3 0.05 -0.12 0.15 -0.04 1.64 1.68 3k6sB1 LEU 487 HG 0.02 0.02 -0.36 -0.04 1.64 1.28 3k6sB1 LEU 487 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.86 3k6sB1 LEU 487 HD23 0.06 -0.04 0.01 -0.04 0.89 0.88 3k6sB1 GLY 488 H -0.22 0.02 -0.49 -0.55 8.43 7.20 3k6sB1 GLY 488 HA2 -0.82 0.02 0.34 -0.51 4.01 3.04 3k6sB1 GLY 488 HA3 -0.27 0.18 0.09 -0.51 4.01 3.50 3k6sB1 ASP 489 H -0.23 0.35 0.04 -0.55 8.40 8.02 3k6sB1 ASP 489 HA 0.02 0.13 0.84 -0.75 4.63 4.86 3k6sB1 ASP 489 HB2 0.06 0.06 -0.06 -0.04 2.71 2.73 3k6sB1 ASP 489 HB3 0.17 -0.02 0.01 -0.04 2.70 2.82 3k6sB1 CYS 490 H 0.01 0.13 0.07 -0.55 8.50 8.15 3k6sB1 CYS 490 HA -0.02 0.11 0.45 -0.75 4.58 4.37 3k6sB1 CYS 490 HB2 0.00 0.04 -0.06 -0.04 2.97 2.91 3k6sB1 CYS 490 HB3 0.01 -0.08 0.03 -0.04 2.97 2.89 3k6sB1 VAL 491 H -0.01 0.56 0.08 -0.55 8.24 8.32 3k6sB1 VAL 491 HA 0.01 0.04 0.61 -0.75 4.13 4.03 3k6sB1 VAL 491 HB 0.01 0.00 -0.09 -0.04 2.12 2.00 3k6sB1 VAL 491 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 3k6sB1 VAL 491 HG23 0.01 0.05 -0.37 -0.04 0.95 0.60 3k6sB1 CYS 492 H 0.01 0.08 -0.02 -0.55 8.50 8.02 3k6sB1 CYS 492 HA 0.01 -0.02 0.30 -0.75 4.58 4.12 3k6sB1 CYS 492 HB2 0.01 0.11 -0.43 -0.04 2.97 2.62 3k6sB1 CYS 492 HB3 0.01 -0.04 0.27 -0.04 2.97 3.17 3k6sB1 GLY 493 H 0.00 0.00 -0.26 -0.55 8.43 7.63 3k6sB1 GLY 493 HA2 -0.00 0.36 0.43 -0.51 4.01 4.28 3k6sB1 GLY 493 HA3 -0.01 0.09 0.41 -0.51 4.01 4.00 3k6sB1 GLN 494 H -0.02 0.36 -0.51 -0.55 8.47 7.75 3k6sB1 GLN 494 HA -0.08 0.19 0.45 -0.75 4.36 4.17 3k6sB1 GLN 494 HB2 -0.05 0.03 0.14 -0.04 2.15 2.22 3k6sB1 GLN 494 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.89 3k6sB1 GLN 494 HG2 -0.02 0.09 0.08 -0.04 2.40 2.51 3k6sB1 GLN 494 HG3 -0.02 0.15 -0.06 -0.04 2.39 2.43 3k6sB1 GLN 494 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 3k6sB1 GLN 494 HE22 -0.02 0.13 -0.09 -0.04 7.69 7.67 3k6sB1 CYS 495 H -0.09 0.22 0.21 -0.55 8.50 8.29 3k6sB1 CYS 495 HA -0.04 0.07 0.78 -0.75 4.58 4.64 3k6sB1 CYS 495 HB2 -0.08 0.16 0.02 -0.04 2.97 3.03 3k6sB1 CYS 495 HB3 -0.07 -0.03 -0.25 -0.04 2.97 2.57 3k6sB1 LEU 496 H -0.05 0.42 -0.08 -0.55 8.37 8.11 3k6sB1 LEU 496 HA -0.03 0.15 0.86 -0.75 4.35 4.58 3k6sB1 LEU 496 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 3k6sB1 LEU 496 HB3 -0.01 0.04 0.15 -0.04 1.64 1.78 3k6sB1 LEU 496 HG 0.01 0.10 -0.24 -0.04 1.64 1.47 3k6sB1 LEU 496 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3k6sB1 LEU 496 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3k6sB1 CYS 497 H -0.05 0.13 -0.08 -0.55 8.50 7.95 3k6sB1 CYS 497 HA -0.19 0.11 0.45 -0.75 4.58 4.19 3k6sB1 CYS 497 HB2 -0.02 0.02 -0.03 -0.04 2.97 2.90 3k6sB1 CYS 497 HB3 -0.05 0.09 -0.03 -0.04 2.97 2.94 3k6sB1 HIS 498 H -0.29 0.41 0.09 -0.55 8.41 8.07 3k6sB1 HIS 498 HA 0.00 0.06 0.47 -0.75 4.63 4.40 3k6sB1 HIS 498 HB2 -0.00 0.02 -0.04 -0.04 3.26 3.20 3k6sB1 HIS 498 HB3 0.00 -0.01 0.07 -0.04 3.20 3.22 3k6sB1 HIS 498 HD2 0.00 0.10 -0.03 -0.04 6.97 6.99 3k6sB1 HIS 498 HE1 0.00 -0.04 -0.13 -0.04 7.75 7.55 3k6sB1 THR 499 H 0.10 0.11 0.17 -0.55 8.28 8.11 3k6sB1 THR 499 HA 0.05 0.21 0.91 -0.75 4.39 4.80 3k6sB1 THR 499 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 3k6sB1 THR 499 HG23 0.04 0.03 -0.09 -0.04 1.22 1.16 3k6sB1 SER 500 H 0.03 0.30 0.10 -0.55 8.46 8.34 3k6sB1 SER 500 HA 0.02 0.14 0.89 -0.75 4.49 4.78 3k6sB1 SER 500 HB2 0.03 0.04 -0.14 -0.04 3.95 3.84 3k6sB1 SER 500 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 3k6sB1 ASP 501 H 0.01 0.17 0.01 -0.55 8.40 8.04 3k6sB1 ASP 501 HA 0.01 0.17 0.59 -0.75 4.63 4.65 3k6sB1 ASP 501 HB2 0.01 0.02 0.17 -0.04 2.71 2.86 3k6sB1 ASP 501 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3k6sB1 VAL 502 H 0.01 0.53 -0.56 -0.55 8.24 7.68 3k6sB1 VAL 502 HA 0.01 0.21 0.86 -0.75 4.13 4.44 3k6sB1 VAL 502 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 3k6sB1 VAL 502 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 3k6sB1 VAL 502 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.68 3k6sB1 PRO 503 HA 0.01 0.01 0.35 -0.51 4.44 4.29 3k6sB1 PRO 503 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 3k6sB1 PRO 503 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 3k6sB1 PRO 503 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 3k6sB1 PRO 503 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 3k6sB1 PRO 503 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 3k6sB1 PRO 503 HD3 0.00 0.20 0.16 -0.04 3.65 3.98 3k6sB1 GLY 504 H 0.01 0.13 0.14 -0.55 8.43 8.16 3k6sB1 GLY 504 HA2 -0.00 0.00 0.41 -0.51 4.01 3.91 3k6sB1 GLY 504 HA3 -0.01 0.10 0.62 -0.51 4.01 4.21 3k6sB1 LYS 505 H 0.01 0.31 -0.48 -0.55 8.42 7.71 3k6sB1 LYS 505 HA 0.01 -0.15 0.24 -0.75 4.32 3.67 3k6sB1 LYS 505 HB2 0.01 -0.01 0.01 -0.04 1.87 1.84 3k6sB1 LYS 505 HB3 0.01 0.10 0.09 -0.04 1.79 1.95 3k6sB1 LYS 505 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 3k6sB1 LYS 505 HG3 0.02 -0.00 -0.21 -0.04 1.46 1.23 3k6sB1 LYS 505 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.52 3k6sB1 LYS 505 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 3k6sB1 LYS 505 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 3k6sB1 LYS 505 HE3 0.01 0.02 -0.11 -0.04 2.99 2.87 3k6sB1 LEU 506 H 0.03 -0.03 0.13 -0.55 8.37 7.95 3k6sB1 LEU 506 HA 0.05 0.02 0.51 -0.75 4.35 4.17 3k6sB1 LEU 506 HB2 0.05 0.17 0.13 -0.04 1.64 1.96 3k6sB1 LEU 506 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 3k6sB1 LEU 506 HG 0.17 -0.06 -0.36 -0.04 1.64 1.36 3k6sB1 LEU 506 HD13 0.04 -0.03 0.09 -0.04 0.93 0.99 3k6sB1 LEU 506 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3k6sB1 ILE 507 H 0.04 0.20 0.18 -0.55 8.25 8.12 3k6sB1 ILE 507 HA -0.06 0.24 0.96 -0.75 4.18 4.57 3k6sB1 ILE 507 HB -0.00 0.12 0.10 -0.04 1.89 2.06 3k6sB1 ILE 507 HG12 0.01 -0.18 -0.05 -0.04 1.49 1.22 3k6sB1 ILE 507 HG13 0.01 0.05 0.01 -0.04 1.21 1.23 3k6sB1 ILE 507 HG23 -0.08 0.05 -0.02 -0.04 0.93 0.85 3k6sB1 ILE 507 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 3k6sB1 TYR 508 H -0.29 0.56 0.30 -0.55 8.29 8.31 3k6sB1 TYR 508 HA -0.08 0.07 0.50 -0.75 4.56 4.30 3k6sB1 TYR 508 HB2 -0.19 -0.12 0.05 -0.04 3.06 2.77 3k6sB1 TYR 508 HB3 -0.17 0.20 -0.18 -0.04 2.98 2.78 3k6sB1 TYR 508 HD2 -0.09 0.03 -0.44 -0.04 7.15 6.61 3k6sB1 TYR 508 HE2 0.04 0.07 -0.23 -0.04 6.85 6.69 3k6sB1 GLY 509 H 0.09 0.17 0.11 -0.55 8.43 8.26 3k6sB1 GLY 509 HA2 0.08 0.13 0.35 -0.51 4.01 4.07 3k6sB1 GLY 509 HA3 -0.01 0.07 0.94 -0.51 4.01 4.50 3k6sB1 GLN 510 H -0.04 0.21 0.17 -0.55 8.47 8.26 3k6sB1 GLN 510 HA -0.19 0.06 0.49 -0.75 4.36 3.96 3k6sB1 GLN 510 HB2 -0.64 -0.02 0.13 -0.04 2.15 1.57 3k6sB1 GLN 510 HB3 -0.75 0.13 0.05 -0.04 2.02 1.41 3k6sB1 GLN 510 HG2 -0.13 -0.09 0.10 -0.04 2.40 2.24 3k6sB1 GLN 510 HG3 -0.07 -0.02 0.13 -0.04 2.39 2.39 3k6sB1 GLN 510 HE21 0.02 0.08 -0.04 -0.04 6.97 6.99 3k6sB1 GLN 510 HE22 -0.00 -0.07 -0.11 -0.04 7.69 7.47 3k6sB1 TYR 511 H 0.03 0.01 -0.18 -0.55 8.29 7.61 3k6sB1 TYR 511 HA -0.03 0.25 0.69 -0.75 4.56 4.72 3k6sB1 TYR 511 HB2 -0.03 0.00 -0.09 -0.04 3.06 2.91 3k6sB1 TYR 511 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.92 3k6sB1 TYR 511 HD2 -0.01 0.02 -0.38 -0.04 7.15 6.74 3k6sB1 TYR 511 HE2 -0.00 0.08 -0.32 -0.04 6.85 6.57 3k6sB1 CYS 512 H -0.03 0.16 -0.78 -0.55 8.50 7.30 3k6sB1 CYS 512 HA -0.08 -0.03 -0.03 -0.75 4.58 3.69 3k6sB1 CYS 512 HB2 -0.05 0.54 -0.25 -0.04 2.97 3.17 3k6sB1 CYS 512 HB3 -0.08 0.04 0.07 -0.04 2.97 2.96 3k6sB1 GLU 513 H -0.04 -0.12 -0.07 -0.55 8.60 7.83 3k6sB1 GLU 513 HA -0.04 0.30 0.73 -0.75 4.29 4.53 3k6sB1 GLU 513 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 3k6sB1 GLU 513 HB3 0.03 -0.02 -0.10 -0.04 1.99 1.85 3k6sB1 GLU 513 HG2 -0.04 0.07 -0.00 -0.04 2.34 2.32 3k6sB1 GLU 513 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 3k6sB1 CYS 514 H -0.28 0.19 0.22 -0.55 8.50 8.08 3k6sB1 CYS 514 HA -0.18 0.13 0.81 -0.75 4.58 4.57 3k6sB1 CYS 514 HB2 -0.77 0.05 0.10 -0.04 2.97 2.31 3k6sB1 CYS 514 HB3 -0.53 0.01 0.02 -0.04 2.97 2.43 3k6sB1 ASP 515 H -0.13 0.11 0.31 -0.55 8.40 8.15 3k6sB1 ASP 515 HA -0.10 0.51 0.93 -0.75 4.63 5.22 3k6sB1 ASP 515 HB2 -0.01 -0.11 0.08 -0.04 2.71 2.63 3k6sB1 ASP 515 HB3 -0.07 0.15 -0.10 -0.04 2.70 2.65 3k6sB1 THR 516 H 0.06 0.28 0.15 -0.55 8.28 8.22 3k6sB1 THR 516 HA -0.03 0.12 0.73 -0.75 4.39 4.45 3k6sB1 THR 516 HB -0.18 0.04 0.22 -0.04 4.32 4.36 3k6sB1 THR 516 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 3k6sB1 ILE 517 H -0.00 -0.15 -0.32 -0.55 8.25 7.24 3k6sB1 ILE 517 HA -0.02 0.22 0.64 -0.75 4.18 4.26 3k6sB1 ILE 517 HB -0.00 0.03 -0.02 -0.04 1.89 1.85 3k6sB1 ILE 517 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.34 3k6sB1 ILE 517 HG13 -0.00 -0.17 -0.06 -0.04 1.21 0.94 3k6sB1 ILE 517 HG23 -0.00 -0.00 -0.38 -0.04 0.93 0.51 3k6sB1 ILE 517 HD13 -0.00 0.04 -0.27 -0.04 0.88 0.60 3k6sB1 ASN 518 H -0.00 -0.07 -0.06 -0.55 8.53 7.85 3k6sB1 ASN 518 HA 0.01 0.24 0.76 -0.75 4.76 5.01 3k6sB1 ASN 518 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.85 3k6sB1 ASN 518 HB3 -0.00 -0.02 0.22 -0.04 2.79 2.95 3k6sB1 ASN 518 HD21 0.00 0.00 0.00 -0.04 7.03 6.99 3k6sB1 ASN 518 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 3k6sB1 CYS 519 H 0.01 0.28 -0.21 -0.55 8.50 8.03 3k6sB1 CYS 519 HA 0.03 0.24 0.87 -0.75 4.58 4.96 3k6sB1 CYS 519 HB2 0.02 -0.04 -0.18 -0.04 2.97 2.73 3k6sB1 CYS 519 HB3 0.04 0.03 0.09 -0.04 2.97 3.09 3k6sB1 GLU 520 H 0.04 0.28 0.16 -0.55 8.60 8.53 3k6sB1 GLU 520 HA 0.04 0.07 0.73 -0.75 4.29 4.37 3k6sB1 GLU 520 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 3k6sB1 GLU 520 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 3k6sB1 GLU 520 HG2 0.07 0.21 -0.10 -0.04 2.34 2.47 3k6sB1 GLU 520 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 3k6sB1 ARG 521 H 0.04 0.08 0.14 -0.55 8.46 8.17 3k6sB1 ARG 521 HA 0.07 0.09 0.57 -0.75 4.34 4.31 3k6sB1 ARG 521 HB2 0.03 -0.01 0.06 -0.04 1.90 1.94 3k6sB1 ARG 521 HB3 0.04 -0.19 0.07 -0.04 1.80 1.68 3k6sB1 ARG 521 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 3k6sB1 ARG 521 HG3 0.03 0.08 -0.05 -0.04 1.67 1.68 3k6sB1 ARG 521 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3k6sB1 ARG 521 HD3 0.02 -0.07 -0.11 -0.04 3.22 3.02 3k6sB1 TYR 522 H 0.11 0.17 0.11 -0.55 8.29 8.14 3k6sB1 TYR 522 HA 0.02 -0.03 0.39 -0.75 4.56 4.19 3k6sB1 TYR 522 HB2 0.03 0.22 -0.01 -0.04 3.06 3.25 3k6sB1 TYR 522 HB3 0.02 -0.03 -0.13 -0.04 2.98 2.80 3k6sB1 TYR 522 HD2 0.03 -0.10 -0.24 -0.04 7.15 6.80 3k6sB1 TYR 522 HE2 0.04 0.06 0.06 -0.04 6.85 6.97 3k6sB1 ASN 523 H -0.33 0.15 0.12 -0.55 8.53 7.92 3k6sB1 ASN 523 HA -0.14 0.03 0.34 -0.75 4.76 4.24 3k6sB1 ASN 523 HB2 -0.21 0.01 -0.06 -0.04 2.88 2.57 3k6sB1 ASN 523 HB3 0.19 0.20 0.03 -0.04 2.79 3.16 3k6sB1 ASN 523 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 3k6sB1 ASN 523 HD22 0.12 0.05 0.01 -0.04 7.74 7.88 3k6sB1 GLY 524 H -0.02 0.01 -0.14 -0.55 8.43 7.73 3k6sB1 GLY 524 HA2 0.01 -0.02 0.24 -0.51 4.01 3.72 3k6sB1 GLY 524 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 3k6sB1 GLN 525 H 0.07 0.06 -0.41 -0.55 8.47 7.64 3k6sB1 GLN 525 HA 0.03 0.16 0.73 -0.75 4.36 4.53 3k6sB1 GLN 525 HB2 0.10 0.19 -0.08 -0.04 2.15 2.32 3k6sB1 GLN 525 HB3 0.04 -0.12 0.02 -0.04 2.02 1.93 3k6sB1 GLN 525 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 3k6sB1 GLN 525 HG3 0.04 0.21 -0.38 -0.04 2.39 2.22 3k6sB1 GLN 525 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 3k6sB1 GLN 525 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3k6sB1 VAL 526 H 0.02 0.22 0.10 -0.55 8.24 8.03 3k6sB1 VAL 526 HA 0.03 0.03 0.34 -0.75 4.13 3.78 3k6sB1 VAL 526 HB -0.00 0.05 -0.14 -0.04 2.12 1.99 3k6sB1 VAL 526 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3k6sB1 VAL 526 HG23 -0.00 0.03 0.04 -0.04 0.95 0.97 3k6sB1 CYS 527 H 0.04 0.31 0.11 -0.55 8.50 8.41 3k6sB1 CYS 527 HA 0.03 0.14 0.23 -0.75 4.58 4.23 3k6sB1 CYS 527 HB2 -0.01 0.13 -0.66 -0.04 2.97 2.39 3k6sB1 CYS 527 HB3 0.00 0.00 -0.23 -0.04 2.97 2.70 3k6sB1 GLY 528 H 0.07 0.06 -0.81 -0.55 8.43 7.21 3k6sB1 GLY 528 HA2 0.09 0.02 0.13 -0.51 4.01 3.74 3k6sB1 GLY 528 HA3 -0.11 0.14 0.52 -0.51 4.01 4.05 3k6sB1 GLY 529 H 0.03 -0.11 -0.47 -0.55 8.43 7.34 3k6sB1 GLY 529 HA2 0.01 -0.07 0.30 -0.51 4.01 3.75 3k6sB1 GLY 529 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 3k6sB1 PRO 530 HA 0.03 0.22 0.39 -0.51 4.44 4.57 3k6sB1 PRO 530 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 3k6sB1 PRO 530 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 3k6sB1 PRO 530 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 3k6sB1 PRO 530 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 3k6sB1 PRO 530 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 3k6sB1 PRO 530 HD3 0.00 0.07 0.19 -0.04 3.65 3.86 3k6sB1 GLY 531 H -0.04 -0.02 -0.24 -0.55 8.43 7.59 3k6sB1 GLY 531 HA2 -0.15 0.03 0.39 -0.51 4.01 3.76 3k6sB1 GLY 531 HA3 -0.10 -0.07 0.27 -0.51 4.01 3.59 3k6sB1 ARG 532 H -0.13 0.26 -0.02 -0.55 8.46 8.02 3k6sB1 ARG 532 HA -0.85 -0.00 0.31 -0.75 4.34 3.04 3k6sB1 ARG 532 HB2 -0.17 0.22 0.28 -0.04 1.90 2.19 3k6sB1 ARG 532 HB3 -0.26 -0.03 0.02 -0.04 1.80 1.49 3k6sB1 ARG 532 HG2 -0.18 -0.03 0.02 -0.04 1.67 1.44 3k6sB1 ARG 532 HG3 -0.11 -0.08 0.08 -0.04 1.67 1.51 3k6sB1 ARG 532 HD2 -0.26 0.13 0.05 -0.04 3.22 3.10 3k6sB1 ARG 532 HD3 -0.05 -0.11 0.02 -0.04 3.22 3.04 3k6sB1 GLY 533 H -0.07 0.38 -0.09 -0.55 8.43 8.10 3k6sB1 GLY 533 HA2 -0.14 0.00 0.83 -0.51 4.01 4.19 3k6sB1 GLY 533 HA3 -0.07 -0.07 0.15 -0.51 4.01 3.52 3k6sB1 LEU 534 H -0.04 0.26 -0.12 -0.55 8.37 7.92 3k6sB1 LEU 534 HA -0.04 0.21 0.75 -0.75 4.35 4.52 3k6sB1 LEU 534 HB2 0.03 0.12 -0.07 -0.04 1.64 1.68 3k6sB1 LEU 534 HB3 0.16 -0.01 -0.08 -0.04 1.64 1.68 3k6sB1 LEU 534 HG -0.01 0.16 -0.19 -0.04 1.64 1.56 3k6sB1 LEU 534 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 3k6sB1 LEU 534 HD23 -0.12 -0.01 0.06 -0.04 0.89 0.79 3k6sB1 CYS 535 H -0.24 0.22 0.06 -0.55 8.50 7.99 3k6sB1 CYS 535 HA 0.01 0.21 0.77 -0.75 4.58 4.82 3k6sB1 CYS 535 HB2 -0.05 -0.00 -0.33 -0.04 2.97 2.55 3k6sB1 CYS 535 HB3 -0.14 0.12 -0.18 -0.04 2.97 2.74 3k6sB1 PHE 536 H 0.16 0.50 -0.06 -0.55 8.34 8.39 3k6sB1 PHE 536 HA 0.23 0.07 0.57 -0.75 4.62 4.74 3k6sB1 PHE 536 HB2 0.08 0.03 -0.01 -0.04 3.15 3.22 3k6sB1 PHE 536 HB3 0.18 -0.01 -0.03 -0.04 3.06 3.16 3k6sB1 PHE 536 HD2 0.12 -0.10 -0.26 -0.04 7.28 7.01 3k6sB1 PHE 536 HE2 -0.05 -0.03 -0.07 -0.04 7.38 7.19 3k6sB1 PHE 536 HZ -0.18 -0.01 -0.03 -0.04 7.32 7.07 3k6sB1 CYS 537 H 0.18 0.52 0.17 -0.55 8.50 8.83 3k6sB1 CYS 537 HA 0.04 -0.09 0.48 -0.75 4.58 4.24 3k6sB1 CYS 537 HB2 0.16 -0.03 -0.04 -0.04 2.97 3.02 3k6sB1 CYS 537 HB3 0.17 0.21 0.05 -0.04 2.97 3.35 3k6sB1 GLY 538 H 0.06 0.04 -0.17 -0.55 8.43 7.82 3k6sB1 GLY 538 HA2 0.03 0.19 0.48 -0.51 4.01 4.21 3k6sB1 GLY 538 HA3 0.04 0.12 0.60 -0.51 4.01 4.27 3k6sB1 LYS 539 H 0.08 0.42 -0.23 -0.55 8.42 8.14 3k6sB1 LYS 539 HA 0.06 0.04 0.58 -0.75 4.32 4.24 3k6sB1 LYS 539 HB2 0.09 0.10 0.06 -0.04 1.87 2.07 3k6sB1 LYS 539 HB3 0.06 0.07 -0.03 -0.04 1.79 1.85 3k6sB1 LYS 539 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 3k6sB1 LYS 539 HG3 0.05 0.00 0.08 -0.04 1.46 1.56 3k6sB1 LYS 539 HD2 0.05 0.03 0.03 -0.04 1.69 1.75 3k6sB1 LYS 539 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 3k6sB1 LYS 539 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 3k6sB1 LYS 539 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 3k6sB1 CYS 540 H 0.06 0.23 0.26 -0.55 8.50 8.50 3k6sB1 CYS 540 HA 0.09 0.25 0.96 -0.75 4.58 5.14 3k6sB1 CYS 540 HB2 0.04 0.06 0.19 -0.04 2.97 3.22 3k6sB1 CYS 540 HB3 0.03 0.06 -0.11 -0.04 2.97 2.90 3k6sB1 ARG 541 H 0.17 0.30 0.02 -0.55 8.46 8.40 3k6sB1 ARG 541 HA 0.01 0.11 0.81 -0.75 4.34 4.52 3k6sB1 ARG 541 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 3k6sB1 ARG 541 HB3 -0.07 0.08 0.01 -0.04 1.80 1.78 3k6sB1 ARG 541 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.53 3k6sB1 ARG 541 HG3 0.08 -0.03 -0.18 -0.04 1.67 1.50 3k6sB1 ARG 541 HD2 -0.23 -0.03 -0.06 -0.04 3.22 2.86 3k6sB1 ARG 541 HD3 -0.64 -0.02 -0.07 -0.04 3.22 2.45 3k6sB1 CYS 542 H 0.01 0.19 -0.05 -0.55 8.50 8.10 3k6sB1 CYS 542 HA -0.06 -0.10 0.37 -0.75 4.58 4.04 3k6sB1 CYS 542 HB2 0.06 0.11 0.03 -0.04 2.97 3.13 3k6sB1 CYS 542 HB3 0.09 0.09 -0.16 -0.04 2.97 2.96 3k6sB1 HIS 543 H -0.09 0.41 0.42 -0.55 8.41 8.60 3k6sB1 HIS 543 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 3k6sB1 HIS 543 HB2 -0.30 0.30 0.25 -0.04 3.26 3.47 3k6sB1 HIS 543 HB3 -0.06 -0.03 0.14 -0.04 3.20 3.20 3k6sB1 HIS 543 HD2 -0.04 -0.10 0.03 -0.04 6.97 6.81 3k6sB1 HIS 543 HE1 -0.07 0.14 -0.14 -0.04 7.75 7.63 3k6sB1 PRO 544 HA 0.11 -0.00 0.48 -0.51 4.44 4.52 3k6sB1 PRO 544 HB2 0.09 0.02 -0.00 -0.04 2.28 2.34 3k6sB1 PRO 544 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 3k6sB1 PRO 544 HG2 0.06 0.02 -0.06 -0.04 2.03 2.01 3k6sB1 PRO 544 HG3 0.06 0.05 -0.00 -0.04 2.03 2.10 3k6sB1 PRO 544 HD2 0.17 0.13 0.17 -0.04 3.68 4.11 3k6sB1 PRO 544 HD3 0.15 0.12 0.19 -0.04 3.65 4.07 3k6sB1 GLY 545 H 0.09 0.12 0.17 -0.55 8.43 8.27 3k6sB1 GLY 545 HA2 -0.03 -0.08 0.34 -0.51 4.01 3.72 3k6sB1 GLY 545 HA3 0.01 0.15 0.67 -0.51 4.01 4.32 3k6sB1 PHE 546 H 0.27 0.40 -0.06 -0.55 8.34 8.40 3k6sB1 PHE 546 HA -0.02 0.28 0.93 -0.75 4.62 5.07 3k6sB1 PHE 546 HB2 0.01 0.10 -0.07 -0.04 3.15 3.14 3k6sB1 PHE 546 HB3 -0.04 -0.09 -0.02 -0.04 3.06 2.88 3k6sB1 PHE 546 HD2 -0.03 -0.01 -0.34 -0.04 7.28 6.86 3k6sB1 PHE 546 HE2 -0.03 -0.06 -0.06 -0.04 7.38 7.19 3k6sB1 PHE 546 HZ -0.03 -0.11 -0.07 -0.04 7.32 7.08 3k6sB1 GLU 547 H 0.04 0.39 -0.02 -0.55 8.60 8.46 3k6sB1 GLU 547 HA 0.05 0.24 0.81 -0.75 4.29 4.64 3k6sB1 GLU 547 HB2 0.02 -0.13 0.12 -0.04 2.09 2.07 3k6sB1 GLU 547 HB3 0.02 0.06 -0.11 -0.04 1.99 1.93 3k6sB1 GLU 547 HG2 -0.01 0.07 -0.16 -0.04 2.34 2.20 3k6sB1 GLU 547 HG3 0.01 -0.07 -0.22 -0.04 2.34 2.02 3k6sB1 GLY 548 H 0.03 0.20 0.12 -0.55 8.43 8.24 3k6sB1 GLY 548 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 3k6sB1 GLY 548 HA3 0.04 -0.03 0.86 -0.51 4.01 4.37 3k6sB1 SER 549 H 0.04 0.12 0.17 -0.55 8.46 8.25 3k6sB1 SER 549 HA 0.04 0.14 0.45 -0.75 4.49 4.37 3k6sB1 SER 549 HB2 0.05 -0.02 0.10 -0.04 3.95 4.03 3k6sB1 SER 549 HB3 0.04 0.06 0.10 -0.04 3.93 4.09 3k6sB1 ALA 550 H 0.06 -0.16 -0.20 -0.55 8.40 7.56 3k6sB1 ALA 550 HA 0.04 0.25 0.65 -0.75 4.34 4.52 3k6sB1 ALA 550 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.35 3k6sB1 CYS 551 H 0.02 0.30 -0.55 -0.55 8.50 7.72 3k6sB1 CYS 551 HA 0.02 0.26 -0.13 -0.75 4.58 3.98 3k6sB1 CYS 551 HB2 -0.19 0.13 0.05 -0.04 2.97 2.91 3k6sB1 CYS 551 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 3k6sB1 GLN 552 H 0.04 -0.31 -0.39 -0.55 8.47 7.27 3k6sB1 GLN 552 HA 0.25 0.15 0.30 -0.75 4.36 4.31 3k6sB1 GLN 552 HB2 0.20 0.05 -0.02 -0.04 2.15 2.34 3k6sB1 GLN 552 HB3 0.23 0.06 0.01 -0.04 2.02 2.27 3k6sB1 GLN 552 HG2 0.07 -0.29 0.13 -0.04 2.40 2.27 3k6sB1 GLN 552 HG3 0.08 -0.01 0.09 -0.04 2.39 2.50 3k6sB1 GLN 552 HE21 0.05 0.09 0.04 -0.04 6.97 7.11 3k6sB1 GLN 552 HE22 0.05 -0.02 0.08 -0.04 7.69 7.76 3k6sB1 CYS 553 H 0.06 -0.04 -0.04 -0.55 8.50 7.92 3k6sB1 CYS 553 HA 0.06 0.08 0.63 -0.75 4.58 4.60 3k6sB1 CYS 553 HB2 0.04 -0.10 0.07 -0.04 2.97 2.93 3k6sB1 CYS 553 HB3 0.02 0.05 0.02 -0.04 2.97 3.02 3k6sB1 GLU 554 H 0.05 0.33 -0.02 -0.55 8.60 8.41 3k6sB1 GLU 554 HA 0.06 0.19 -0.01 -0.75 4.29 3.78 3k6sB1 GLU 554 HB2 0.03 0.07 0.14 -0.04 2.09 2.28 3k6sB1 GLU 554 HB3 0.02 -0.11 0.07 -0.04 1.99 1.94 3k6sB1 GLU 554 HG2 0.35 -0.01 -0.09 -0.04 2.34 2.55 3k6sB1 GLU 554 HG3 0.22 0.09 0.06 -0.04 2.34 2.67 3k6sB1 ARG 555 H -0.09 -0.00 -0.19 -0.55 8.46 7.62 3k6sB1 ARG 555 HA -0.52 0.54 1.10 -0.75 4.34 4.70 3k6sB1 ARG 555 HB2 -0.13 -0.09 -0.00 -0.04 1.90 1.64 3k6sB1 ARG 555 HB3 -0.24 -0.06 0.08 -0.04 1.80 1.55 3k6sB1 ARG 555 HG2 -0.35 0.15 -0.26 -0.04 1.67 1.17 3k6sB1 ARG 555 HG3 -0.10 -0.04 -0.06 -0.04 1.67 1.43 3k6sB1 ARG 555 HD2 -0.09 -0.08 -0.04 -0.04 3.22 2.98 3k6sB1 ARG 555 HD3 -0.17 0.04 -0.01 -0.04 3.22 3.04 3k6sB1 THR 556 H -0.22 0.52 0.20 -0.55 8.28 8.23 3k6sB1 THR 556 HA -0.06 0.10 0.69 -0.75 4.39 4.37 3k6sB1 THR 556 HB -0.06 -0.01 -0.07 -0.04 4.32 4.14 3k6sB1 THR 556 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.04 3k6sB1 THR 557 H -0.13 -0.05 -0.33 -0.55 8.28 7.22 3k6sB1 THR 557 HA -0.05 0.17 0.43 -0.75 4.39 4.17 3k6sB1 THR 557 HB -0.06 -0.08 0.11 -0.04 4.32 4.25 3k6sB1 THR 557 HG23 -0.10 0.03 0.04 -0.04 1.22 1.14 3k6sB1 GLU 558 H -0.04 0.20 -0.01 -0.55 8.60 8.21 3k6sB1 GLU 558 HA -0.03 0.09 0.69 -0.75 4.29 4.29 3k6sB1 GLU 558 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 3k6sB1 GLU 558 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.91 3k6sB1 GLU 558 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 3k6sB1 GLU 558 HG3 -0.02 0.15 -0.42 -0.04 2.34 2.00 3k6sB1 GLY 559 H -0.03 0.20 -0.02 -0.55 8.43 8.03 3k6sB1 GLY 559 HA2 -0.02 0.19 0.64 -0.51 4.01 4.31 3k6sB1 GLY 559 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 3k6sB1 CYS 560 H -0.02 -0.04 -0.46 -0.55 8.50 7.43 3k6sB1 CYS 560 HA -0.01 0.15 0.29 -0.75 4.58 4.25 3k6sB1 CYS 560 HB2 -0.01 0.02 -0.14 -0.04 2.97 2.80 3k6sB1 CYS 560 HB3 -0.01 0.02 -0.08 -0.04 2.97 2.86 3k6sB1 LEU 561 H -0.02 0.22 -0.71 -0.55 8.37 7.32 3k6sB1 LEU 561 HA -0.01 0.00 0.40 -0.75 4.35 3.99 3k6sB1 LEU 561 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 3k6sB1 LEU 561 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.55 3k6sB1 LEU 561 HG -0.02 -0.11 -0.12 -0.04 1.64 1.35 3k6sB1 LEU 561 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.90 3k6sB1 LEU 561 HD23 -0.01 -0.01 -0.44 -0.04 0.89 0.39 3k6sB1 ASN 562 H -0.01 0.06 0.08 -0.55 8.53 8.12 3k6sB1 ASN 562 HA -0.01 0.27 0.75 -0.75 4.76 5.01 3k6sB1 ASN 562 HB2 -0.01 0.01 0.22 -0.04 2.88 3.06 3k6sB1 ASN 562 HB3 -0.01 0.08 0.06 -0.04 2.79 2.88 3k6sB1 ASN 562 HD21 -0.02 0.04 0.06 -0.04 7.03 7.07 3k6sB1 ASN 562 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 3k6sB1 PRO 563 HA -0.01 0.18 0.58 -0.51 4.44 4.68 3k6sB1 PRO 563 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 3k6sB1 PRO 563 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3k6sB1 PRO 563 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 3k6sB1 PRO 563 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 3k6sB1 PRO 563 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 3k6sB1 PRO 563 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 3k6sB1 ARG 564 H -0.01 0.06 -0.18 -0.55 8.46 7.78 3k6sB1 ARG 564 HA -0.01 0.11 0.38 -0.75 4.34 4.08 3k6sB1 ARG 564 HB2 -0.01 -0.08 0.00 -0.04 1.90 1.77 3k6sB1 ARG 564 HB3 -0.01 0.07 0.02 -0.04 1.80 1.84 3k6sB1 ARG 564 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 3k6sB1 ARG 564 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 3k6sB1 ARG 564 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 3k6sB1 ARG 564 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.16 3k6sB1 ARG 565 H -0.01 0.18 -0.71 -0.55 8.46 7.37 3k6sB1 ARG 565 HA -0.01 0.04 0.19 -0.75 4.34 3.80 3k6sB1 ARG 565 HB2 -0.00 0.20 -0.04 -0.04 1.90 2.01 3k6sB1 ARG 565 HB3 -0.01 -0.06 0.18 -0.04 1.80 1.87 3k6sB1 ARG 565 HG2 -0.01 0.20 -0.24 -0.04 1.67 1.59 3k6sB1 ARG 565 HG3 -0.00 -0.03 -0.05 -0.04 1.67 1.54 3k6sB1 ARG 565 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3k6sB1 ARG 565 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.21 3k6sB1 VAL 566 H -0.01 -0.02 -0.29 -0.55 8.24 7.37 3k6sB1 VAL 566 HA -0.01 0.19 0.71 -0.75 4.13 4.27 3k6sB1 VAL 566 HB -0.01 0.09 -0.08 -0.04 2.12 2.07 3k6sB1 VAL 566 HG13 -0.02 -0.05 -0.06 -0.04 0.97 0.80 3k6sB1 VAL 566 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.86 3k6sB1 GLU 567 H -0.01 0.16 -0.00 -0.55 8.60 8.19 3k6sB1 GLU 567 HA -0.02 0.01 0.05 -0.75 4.29 3.59 3k6sB1 GLU 567 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 3k6sB1 GLU 567 HB3 -0.01 0.01 -0.12 -0.04 1.99 1.83 3k6sB1 GLU 567 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.14 3k6sB1 GLU 567 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 3k6sB1 CYS 568 H -0.01 0.52 0.18 -0.55 8.50 8.63 3k6sB1 CYS 568 HA -0.01 -0.01 0.30 -0.75 4.58 4.10 3k6sB1 CYS 568 HB2 -0.02 0.20 -0.49 -0.04 2.97 2.61 3k6sB1 CYS 568 HB3 -0.02 -0.04 -0.07 -0.04 2.97 2.80 3k6sB1 SER 569 H -0.03 0.11 -0.49 -0.55 8.46 7.50 3k6sB1 SER 569 HA -0.04 -0.14 0.23 -0.75 4.49 3.78 3k6sB1 SER 569 HB2 -0.05 0.53 0.01 -0.04 3.95 4.40 3k6sB1 SER 569 HB3 -0.06 -0.11 0.24 -0.04 3.93 3.97 3k6sB1 GLY 570 H -0.15 0.31 0.30 -0.55 8.43 8.34 3k6sB1 GLY 570 HA2 -0.13 -0.15 0.21 -0.51 4.01 3.44 3k6sB1 GLY 570 HA3 -0.27 -0.02 0.43 -0.51 4.01 3.63 3k6sB1 ARG 571 H -0.25 0.19 0.20 -0.55 8.46 8.05 3k6sB1 ARG 571 HA -0.07 0.19 0.84 -0.75 4.34 4.55 3k6sB1 ARG 571 HB2 -0.07 -0.09 0.12 -0.04 1.90 1.82 3k6sB1 ARG 571 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.82 3k6sB1 ARG 571 HG2 -0.15 -0.06 -0.33 -0.04 1.67 1.09 3k6sB1 ARG 571 HG3 -0.13 -0.05 -0.02 -0.04 1.67 1.43 3k6sB1 ARG 571 HD2 -0.11 -0.05 0.03 -0.04 3.22 3.05 3k6sB1 ARG 571 HD3 -0.08 0.16 0.09 -0.04 3.22 3.36 3k6sB1 GLY 572 H -0.01 0.06 -0.05 -0.55 8.43 7.88 3k6sB1 GLY 572 HA2 0.02 0.25 0.17 -0.51 4.01 3.94 3k6sB1 GLY 572 HA3 -0.00 0.16 0.53 -0.51 4.01 4.19 3k6sB1 ARG 573 H 0.01 0.12 0.14 -0.55 8.46 8.18 3k6sB1 ARG 573 HA -0.00 0.09 0.44 -0.75 4.34 4.12 3k6sB1 ARG 573 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 3k6sB1 ARG 573 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3k6sB1 ARG 573 HG2 0.00 0.01 -0.29 -0.04 1.67 1.35 3k6sB1 ARG 573 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 3k6sB1 ARG 573 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 3k6sB1 ARG 573 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 3k6sB1 CYS 574 H -0.00 0.14 0.07 -0.55 8.50 8.17 3k6sB1 CYS 574 HA -0.00 0.36 0.78 -0.75 4.58 4.96 3k6sB1 CYS 574 HB2 -0.01 0.04 -0.02 -0.04 2.97 2.94 3k6sB1 CYS 574 HB3 -0.01 0.02 0.20 -0.04 2.97 3.14 3k6sB1 ARG 575 H 0.01 0.56 0.04 -0.55 8.46 8.51 3k6sB1 ARG 575 HA 0.00 0.14 0.89 -0.75 4.34 4.62 3k6sB1 ARG 575 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 3k6sB1 ARG 575 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.72 3k6sB1 ARG 575 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 3k6sB1 ARG 575 HG3 0.01 -0.07 -0.25 -0.04 1.67 1.32 3k6sB1 ARG 575 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 3k6sB1 ARG 575 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3k6sB1 CYS 576 H -0.00 0.27 0.12 -0.55 8.50 8.34 3k6sB1 CYS 576 HA -0.00 0.13 0.30 -0.75 4.58 4.25 3k6sB1 CYS 576 HB2 0.03 0.21 -0.08 -0.04 2.97 3.09 3k6sB1 CYS 576 HB3 0.04 0.01 0.18 -0.04 2.97 3.15 3k6sB1 ASN 577 H -0.01 0.16 -0.20 -0.55 8.53 7.93 3k6sB1 ASN 577 HA -0.01 -0.17 0.15 -0.75 4.76 3.97 3k6sB1 ASN 577 HB2 -0.00 0.25 -0.13 -0.04 2.88 2.96 3k6sB1 ASN 577 HB3 -0.01 0.00 0.17 -0.04 2.79 2.91 3k6sB1 ASN 577 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 3k6sB1 ASN 577 HD22 -0.02 0.08 -0.04 -0.04 7.74 7.71 3k6sB1 VAL 578 H 0.00 0.17 -0.58 -0.55 8.24 7.29 3k6sB1 VAL 578 HA 0.01 0.11 0.72 -0.75 4.13 4.21 3k6sB1 VAL 578 HB 0.01 0.16 0.00 -0.04 2.12 2.25 3k6sB1 VAL 578 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 3k6sB1 VAL 578 HG23 0.02 0.06 -0.21 -0.04 0.95 0.78 3k6sB1 CYS 579 H 0.01 0.20 0.17 -0.55 8.50 8.33 3k6sB1 CYS 579 HA 0.00 0.39 0.84 -0.75 4.58 5.06 3k6sB1 CYS 579 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 3k6sB1 CYS 579 HB3 0.00 0.07 -0.04 -0.04 2.97 2.96 3k6sB1 GLU 580 H 0.01 0.25 -0.03 -0.55 8.60 8.29 3k6sB1 GLU 580 HA 0.02 0.20 0.83 -0.75 4.29 4.59 3k6sB1 GLU 580 HB2 0.02 0.04 0.01 -0.04 2.09 2.11 3k6sB1 GLU 580 HB3 0.02 -0.19 0.24 -0.04 1.99 2.02 3k6sB1 GLU 580 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 3k6sB1 GLU 580 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 3k6sB1 CYS 581 H 0.03 0.20 -0.25 -0.55 8.50 7.93 3k6sB1 CYS 581 HA 0.03 0.27 0.16 -0.75 4.58 4.28 3k6sB1 CYS 581 HB2 0.10 0.28 -0.03 -0.04 2.97 3.27 3k6sB1 CYS 581 HB3 0.13 -0.09 -0.09 -0.04 2.97 2.88 3k6sB1 HIS 582 H 0.10 0.01 -0.00 -0.55 8.41 7.97 3k6sB1 HIS 582 HA 0.04 0.11 0.52 -0.75 4.63 4.54 3k6sB1 HIS 582 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.33 3k6sB1 HIS 582 HB3 0.00 -0.03 0.03 -0.04 3.20 3.16 3k6sB1 HIS 582 HD2 0.02 0.04 0.05 -0.04 6.97 7.03 3k6sB1 HIS 582 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 3k6sB1 SER 583 H -0.90 0.06 0.15 -0.55 8.46 7.23 3k6sB1 SER 583 HA -0.14 0.02 0.33 -0.75 4.49 3.94 3k6sB1 SER 583 HB2 0.32 -0.01 -0.11 -0.04 3.95 4.11 3k6sB1 SER 583 HB3 0.32 0.09 0.06 -0.04 3.93 4.36 3k6sB1 GLY 584 H 0.00 0.06 0.13 -0.55 8.43 8.07 3k6sB1 GLY 584 HA2 -0.01 0.21 0.54 -0.51 4.01 4.24 3k6sB1 GLY 584 HA3 -0.05 -0.09 0.30 -0.51 4.01 3.66 3k6sB1 TYR 585 H 0.24 0.30 -0.31 -0.55 8.29 7.97 3k6sB1 TYR 585 HA 0.01 -0.01 0.26 -0.75 4.56 4.07 3k6sB1 TYR 585 HB2 0.03 0.15 -0.05 -0.04 3.06 3.14 3k6sB1 TYR 585 HB3 0.02 -0.05 -0.20 -0.04 2.98 2.70 3k6sB1 TYR 585 HD2 0.04 0.06 -0.32 -0.04 7.15 6.89 3k6sB1 TYR 585 HE2 0.04 0.06 -0.04 -0.04 6.85 6.87 3k6sB1 GLN 586 H 0.08 0.36 0.26 -0.55 8.47 8.62 3k6sB1 GLN 586 HA 0.04 0.20 0.71 -0.75 4.36 4.56 3k6sB1 GLN 586 HB2 0.02 0.04 0.22 -0.04 2.15 2.38 3k6sB1 GLN 586 HB3 0.02 -0.11 0.21 -0.04 2.02 2.10 3k6sB1 GLN 586 HG2 -0.01 0.27 0.08 -0.04 2.40 2.70 3k6sB1 GLN 586 HG3 -0.01 -0.08 0.11 -0.04 2.39 2.37 3k6sB1 GLN 586 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 3k6sB1 GLN 586 HE22 -0.01 0.07 0.01 -0.04 7.69 7.71 3k6sB1 LEU 587 H 0.02 0.11 0.19 -0.55 8.37 8.15 3k6sB1 LEU 587 HA 0.03 0.10 0.26 -0.75 4.35 3.98 3k6sB1 LEU 587 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 3k6sB1 LEU 587 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 3k6sB1 LEU 587 HG 0.02 0.11 0.08 -0.04 1.64 1.80 3k6sB1 LEU 587 HD13 0.02 -0.03 0.06 -0.04 0.93 0.94 3k6sB1 LEU 587 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 3k6sB1 PRO 588 HA 0.01 0.07 0.45 -0.51 4.44 4.46 3k6sB1 PRO 588 HB2 0.00 0.12 -0.04 -0.04 2.28 2.32 3k6sB1 PRO 588 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 3k6sB1 PRO 588 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 3k6sB1 PRO 588 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 3k6sB1 PRO 588 HD2 0.01 -0.09 0.25 -0.04 3.68 3.81 3k6sB1 PRO 588 HD3 0.01 0.21 0.56 -0.04 3.65 4.39 3k6sB1 LEU 589 H 0.01 0.15 0.02 -0.55 8.37 8.01 3k6sB1 LEU 589 HA 0.00 0.22 0.59 -0.75 4.35 4.41 3k6sB1 LEU 589 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.53 3k6sB1 LEU 589 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 3k6sB1 LEU 589 HG 0.00 -0.12 -0.17 -0.04 1.64 1.31 3k6sB1 LEU 589 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3k6sB1 LEU 589 HD23 -0.01 0.07 -0.27 -0.04 0.89 0.64 3k6sB1 CYS 590 H 0.04 0.09 -0.19 -0.55 8.50 7.89 3k6sB1 CYS 590 HA 0.11 0.23 0.23 -0.75 4.58 4.40 3k6sB1 CYS 590 HB2 -0.03 0.39 0.03 -0.04 2.97 3.31 3k6sB1 CYS 590 HB3 -0.00 -0.09 0.04 -0.04 2.97 2.88 3k6sB1 GLN 591 H 0.11 -0.01 0.07 -0.55 8.47 8.10 3k6sB1 GLN 591 HA 0.13 0.26 0.90 -0.75 4.36 4.89 3k6sB1 GLN 591 HB2 0.05 0.01 0.01 -0.04 2.15 2.17 3k6sB1 GLN 591 HB3 0.03 0.04 -0.18 -0.04 2.02 1.87 3k6sB1 GLN 591 HG2 0.05 0.03 -0.04 -0.04 2.40 2.39 3k6sB1 GLN 591 HG3 0.03 0.02 -0.05 -0.04 2.39 2.35 3k6sB1 GLN 591 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 3k6sB1 GLN 591 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3k6sB1 GLU 592 H 0.08 0.05 0.15 -0.55 8.60 8.34 3k6sB1 GLU 592 HA 0.02 0.17 0.72 -0.75 4.29 4.45 3k6sB1 GLU 592 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 3k6sB1 GLU 592 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 3k6sB1 GLU 592 HG2 0.02 0.06 -0.04 -0.04 2.34 2.33 3k6sB1 GLU 592 HG3 0.03 -0.05 -0.05 -0.04 2.34 2.22 3k6sB1 CYS 593 H -0.20 0.26 0.08 -0.55 8.50 8.10 3k6sB1 CYS 593 HA -0.19 0.37 0.77 -0.75 4.58 4.77 3k6sB1 CYS 593 HB2 -1.10 0.03 -0.11 -0.04 2.97 1.74 3k6sB1 CYS 593 HB3 -0.45 0.03 0.16 -0.04 2.97 2.66 3k6sB1 PRO 594 HA -0.03 0.07 0.27 -0.51 4.44 4.23 3k6sB1 PRO 594 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 3k6sB1 PRO 594 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 3k6sB1 PRO 594 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 3k6sB1 PRO 594 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 3k6sB1 PRO 594 HD2 -0.05 0.22 0.21 -0.04 3.68 4.02 3k6sB1 PRO 594 HD3 -0.05 0.47 -0.07 -0.04 3.65 3.96 3k6sB1 GLY 595 H -0.06 0.09 -0.28 -0.55 8.43 7.64 3k6sB1 GLY 595 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 3k6sB1 GLY 595 HA3 -0.03 -0.04 0.24 -0.51 4.01 3.68 3k6sB1 CYS 596 H -0.07 0.36 -0.35 -0.55 8.50 7.89 3k6sB1 CYS 596 HA -0.03 0.04 0.39 -0.75 4.58 4.23 3k6sB1 CYS 596 HB2 -0.08 0.19 0.13 -0.04 2.97 3.17 3k6sB1 CYS 596 HB3 -0.03 -0.06 0.08 -0.04 2.97 2.92 3k6sB1 PRO 597 HA 0.01 0.12 0.28 -0.51 4.44 4.34 3k6sB1 PRO 597 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.22 3k6sB1 PRO 597 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 3k6sB1 PRO 597 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 3k6sB1 PRO 597 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 3k6sB1 PRO 597 HD2 0.03 0.08 0.18 -0.04 3.68 3.92 3k6sB1 PRO 597 HD3 0.01 0.11 0.24 -0.04 3.65 3.96 3k6sB1 SER 598 H 0.01 0.00 -0.65 -0.55 8.46 7.28 3k6sB1 SER 598 HA 0.01 0.00 0.22 -0.75 4.49 3.97 3k6sB1 SER 598 HB2 -0.00 0.10 -0.11 -0.04 3.95 3.90 3k6sB1 SER 598 HB3 0.00 0.08 0.22 -0.04 3.93 4.19 3k6sB1 PRO 599 HA 0.08 -0.02 0.26 -0.51 4.44 4.25 3k6sB1 PRO 599 HB2 0.36 0.09 -0.04 -0.04 2.28 2.65 3k6sB1 PRO 599 HB3 0.13 -0.01 0.01 -0.04 2.02 2.11 3k6sB1 PRO 599 HG2 0.12 0.07 0.05 -0.04 2.03 2.23 3k6sB1 PRO 599 HG3 0.15 0.02 0.02 -0.04 2.03 2.18 3k6sB1 PRO 599 HD2 0.02 0.13 0.05 -0.04 3.68 3.84 3k6sB1 PRO 599 HD3 0.05 -0.03 0.04 -0.04 3.65 3.67 3k6sB1 CYS 600 H 0.09 0.05 0.26 -0.55 8.50 8.36 3k6sB1 CYS 600 HA 0.08 0.23 0.86 -0.75 4.58 5.00 3k6sB1 CYS 600 HB2 0.08 -0.01 0.11 -0.04 2.97 3.10 3k6sB1 CYS 600 HB3 0.16 -0.09 0.03 -0.04 2.97 3.03 3k6sB1 GLY 601 H 0.13 0.02 0.15 -0.55 8.43 8.18 3k6sB1 GLY 601 HA2 0.09 0.02 0.58 -0.51 4.01 4.18 3k6sB1 GLY 601 HA3 0.07 0.10 0.33 -0.51 4.01 4.00 3k6sB1 LYS 602 H 0.01 0.13 0.17 -0.55 8.42 8.17 3k6sB1 LYS 602 HA -0.07 -0.01 0.36 -0.75 4.32 3.85 3k6sB1 LYS 602 HB2 -0.26 0.34 -0.03 -0.04 1.87 1.88 3k6sB1 LYS 602 HB3 -0.27 0.02 0.13 -0.04 1.79 1.63 3k6sB1 LYS 602 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 3k6sB1 LYS 602 HG3 -0.04 -0.09 -0.22 -0.04 1.46 1.07 3k6sB1 LYS 602 HD2 -0.08 0.05 -0.09 -0.04 1.69 1.53 3k6sB1 LYS 602 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 3k6sB1 LYS 602 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3k6sB1 LYS 602 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 3k6sB1 TYR 603 H 0.12 0.25 -0.77 -0.55 8.29 7.34 3k6sB1 TYR 603 HA -0.06 0.18 0.83 -0.75 4.56 4.76 3k6sB1 TYR 603 HB2 -0.01 0.26 0.02 -0.04 3.06 3.29 3k6sB1 TYR 603 HB3 -0.13 -0.06 -0.01 -0.04 2.98 2.75 3k6sB1 TYR 603 HD2 -0.09 -0.06 -0.31 -0.04 7.15 6.65 3k6sB1 TYR 603 HE2 -0.12 -0.08 -0.12 -0.04 6.85 6.49 3k6sB1 ILE 604 H 0.10 0.08 0.08 -0.55 8.25 7.97 3k6sB1 ILE 604 HA 0.02 0.14 0.45 -0.75 4.18 4.03 3k6sB1 ILE 604 HB 0.06 -0.13 0.09 -0.04 1.89 1.88 3k6sB1 ILE 604 HG12 0.15 0.03 0.06 -0.04 1.49 1.70 3k6sB1 ILE 604 HG13 0.09 0.01 0.04 -0.04 1.21 1.32 3k6sB1 ILE 604 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 3k6sB1 ILE 604 HD13 0.26 0.03 -0.03 -0.04 0.88 1.09 3k6sB1 SER 605 H 0.05 0.07 -0.29 -0.55 8.46 7.74 3k6sB1 SER 605 HA 0.16 0.10 0.30 -0.75 4.49 4.29 3k6sB1 SER 605 HB2 0.19 -0.00 0.05 -0.04 3.95 4.15 3k6sB1 SER 605 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 3k6sB1 CYS 606 H -0.03 0.20 -0.55 -0.55 8.50 7.57 3k6sB1 CYS 606 HA -0.08 0.10 0.56 -0.75 4.58 4.41 3k6sB1 CYS 606 HB2 -0.02 0.13 0.05 -0.04 2.97 3.09 3k6sB1 CYS 606 HB3 -0.03 -0.02 0.04 -0.04 2.97 2.92 3k6sB1 ALA 607 H -0.09 0.33 -0.18 -0.55 8.40 7.92 3k6sB1 ALA 607 HA -0.15 0.08 0.52 -0.75 4.34 4.04 3k6sB1 ALA 607 HB3 -0.34 0.04 0.07 -0.04 1.41 1.13 3k6sB1 GLU 608 H -0.09 0.44 -0.20 -0.55 8.60 8.20 3k6sB1 GLU 608 HA 0.03 0.03 0.61 -0.75 4.29 4.20 3k6sB1 GLU 608 HB2 -0.07 -0.09 0.05 -0.04 2.09 1.93 3k6sB1 GLU 608 HB3 -0.10 -0.03 0.03 -0.04 1.99 1.85 3k6sB1 GLU 608 HG2 -0.11 0.16 -0.04 -0.04 2.34 2.31 3k6sB1 GLU 608 HG3 -0.27 0.10 -0.38 -0.04 2.34 1.74 3k6sB1 CYS 609 H -0.09 0.12 -0.88 -0.55 8.50 7.10 3k6sB1 CYS 609 HA -0.12 0.06 0.61 -0.75 4.58 4.38 3k6sB1 CYS 609 HB2 -0.21 0.09 -0.06 -0.04 2.97 2.75 3k6sB1 CYS 609 HB3 -0.10 0.04 0.06 -0.04 2.97 2.94 3k6sB1 LEU 610 H -0.03 0.04 -0.37 -0.55 8.37 7.47 3k6sB1 LEU 610 HA -0.02 0.16 0.89 -0.75 4.35 4.62 3k6sB1 LEU 610 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.67 3k6sB1 LEU 610 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 3k6sB1 LEU 610 HG -0.04 0.15 -0.11 -0.04 1.64 1.61 3k6sB1 LEU 610 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3k6sB1 LEU 610 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 3k6sB1 LYS 611 H 0.01 0.20 0.16 -0.55 8.42 8.24 3k6sB1 LYS 611 HA -0.06 0.08 0.54 -0.75 4.32 4.13 3k6sB1 LYS 611 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 3k6sB1 LYS 611 HB3 0.20 -0.06 0.25 -0.04 1.79 2.14 3k6sB1 LYS 611 HG2 -0.10 0.23 0.02 -0.04 1.46 1.56 3k6sB1 LYS 611 HG3 -0.37 -0.06 -0.17 -0.04 1.46 0.82 3k6sB1 LYS 611 HD2 -0.17 0.02 0.04 -0.04 1.69 1.54 3k6sB1 LYS 611 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 3k6sB1 LYS 611 HE2 -0.23 0.10 -0.01 -0.04 2.99 2.81 3k6sB1 LYS 611 HE3 -0.28 -0.06 -0.05 -0.04 2.99 2.55 3k6sB1 PHE 612 H 0.43 0.07 0.08 -0.55 8.34 8.38 3k6sB1 PHE 612 HA -0.03 0.09 0.56 -0.75 4.62 4.48 3k6sB1 PHE 612 HB2 -0.04 -0.05 0.07 -0.04 3.15 3.09 3k6sB1 PHE 612 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 3k6sB1 PHE 612 HD2 -0.02 -0.03 0.02 -0.04 7.28 7.20 3k6sB1 PHE 612 HE2 -0.01 0.09 -0.06 -0.04 7.38 7.36 3k6sB1 PHE 612 HZ 0.01 -0.07 0.02 -0.04 7.32 7.23 3k6sB1 GLU 613 H 0.08 0.09 -0.03 -0.55 8.60 8.20 3k6sB1 GLU 613 HA -0.01 0.28 0.77 -0.75 4.29 4.58 3k6sB1 GLU 613 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 3k6sB1 GLU 613 HB3 -0.01 -0.05 0.16 -0.04 1.99 2.04 3k6sB1 GLU 613 HG2 -0.02 0.14 -0.34 -0.04 2.34 2.08 3k6sB1 GLU 613 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.19 3k6sB1 LYS 614 H -0.03 0.77 -0.21 -0.55 8.42 8.41 3k6sB1 LYS 614 HA 0.01 0.16 0.79 -0.75 4.32 4.53 3k6sB1 LYS 614 HB2 0.04 -0.08 -0.04 -0.04 1.87 1.75 3k6sB1 LYS 614 HB3 -0.04 0.01 0.08 -0.04 1.79 1.79 3k6sB1 LYS 614 HG2 0.11 0.03 0.11 -0.04 1.46 1.67 3k6sB1 LYS 614 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 3k6sB1 LYS 614 HD2 0.03 -0.14 0.05 -0.04 1.69 1.59 3k6sB1 LYS 614 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 3k6sB1 LYS 614 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 3k6sB1 LYS 614 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3k6sB1 GLY 615 H -0.09 0.11 -0.44 -0.55 8.43 7.47 3k6sB1 GLY 615 HA2 -0.09 0.06 0.26 -0.51 4.01 3.73 3k6sB1 GLY 615 HA3 -0.08 0.06 0.17 -0.51 4.01 3.65 3k6sB1 PRO 616 HA -0.25 0.00 0.43 -0.51 4.44 4.11 3k6sB1 PRO 616 HB2 -0.05 0.03 -0.30 -0.04 2.28 1.93 3k6sB1 PRO 616 HB3 -0.08 -0.04 -0.34 -0.04 2.02 1.52 3k6sB1 PRO 616 HG2 -0.05 0.12 0.13 -0.04 2.03 2.20 3k6sB1 PRO 616 HG3 -0.05 0.00 0.07 -0.04 2.03 2.01 3k6sB1 PRO 616 HD2 -0.09 0.04 0.16 -0.04 3.68 3.75 3k6sB1 PRO 616 HD3 -0.11 0.18 0.05 -0.04 3.65 3.72 3k6sB1 PHE 617 H -0.18 0.04 0.09 -0.55 8.34 7.74 3k6sB1 PHE 617 HA -0.01 0.13 0.03 -0.75 4.62 4.01 3k6sB1 PHE 617 HB2 -0.02 -0.16 0.19 -0.04 3.15 3.11 3k6sB1 PHE 617 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 3k6sB1 PHE 617 HD2 -0.02 -0.10 -0.01 -0.04 7.28 7.11 3k6sB1 PHE 617 HE2 -0.03 -0.10 0.03 -0.04 7.38 7.24 3k6sB1 PHE 617 HZ -0.03 -0.13 0.07 -0.04 7.32 7.18 3k6sB1 GLY 618 H 0.14 0.02 0.06 -0.55 8.43 8.10 3k6sB1 GLY 618 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 3k6sB1 GLY 618 HA3 0.04 -0.04 0.31 -0.51 4.01 3.81 3k6sB1 LYS 619 H 0.03 0.02 -0.49 -0.55 8.42 7.42 3k6sB1 LYS 619 HA 0.02 0.17 0.63 -0.75 4.32 4.39 3k6sB1 LYS 619 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 3k6sB1 LYS 619 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 3k6sB1 LYS 619 HG2 0.01 0.09 -0.04 -0.04 1.46 1.47 3k6sB1 LYS 619 HG3 0.01 -0.10 -0.65 -0.04 1.46 0.68 3k6sB1 LYS 619 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 3k6sB1 LYS 619 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 3k6sB1 LYS 619 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 3k6sB1 LYS 619 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.87 3k6sB1 ASN 620 H -0.00 0.03 0.01 -0.55 8.53 8.02 3k6sB1 ASN 620 HA -0.02 0.33 0.69 -0.75 4.76 5.01 3k6sB1 ASN 620 HB2 -0.01 0.01 0.05 -0.04 2.88 2.90 3k6sB1 ASN 620 HB3 -0.01 0.06 0.13 -0.04 2.79 2.92 3k6sB1 ASN 620 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 3k6sB1 ASN 620 HD22 -0.01 0.14 0.10 -0.04 7.74 7.93 3k6sB1 CYS 621 H -0.02 0.29 0.16 -0.55 8.50 8.37 3k6sB1 CYS 621 HA -0.02 -0.05 0.65 -0.75 4.58 4.40 3k6sB1 CYS 621 HB2 -0.05 0.15 0.03 -0.04 2.97 3.06 3k6sB1 CYS 621 HB3 -0.03 -0.04 0.11 -0.04 2.97 2.97 3k6sB1 SER 622 H -0.01 0.25 0.08 -0.55 8.46 8.22 3k6sB1 SER 622 HA 0.00 0.16 0.23 -0.75 4.49 4.12 3k6sB1 SER 622 HB2 -0.00 0.19 0.31 -0.04 3.95 4.40 3k6sB1 SER 622 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 3k6sB1 ALA 623 H -0.01 -0.26 -0.52 -0.55 8.40 7.06 3k6sB1 ALA 623 HA 0.00 0.25 0.65 -0.75 4.34 4.49 3k6sB1 ALA 623 HB3 -0.00 0.02 -0.16 -0.04 1.41 1.22 3k6sB1 ALA 624 H -0.01 0.06 -0.04 -0.55 8.40 7.86 3k6sB1 ALA 624 HA -0.01 0.25 0.77 -0.75 4.34 4.60 3k6sB1 ALA 624 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3k6sB1 CYS 625 H 0.00 -0.04 -0.54 -0.55 8.50 7.37 3k6sB1 CYS 625 HA 0.01 0.25 0.66 -0.75 4.58 4.74 3k6sB1 CYS 625 HB2 -0.01 -0.20 0.13 -0.04 2.97 2.85 3k6sB1 CYS 625 HB3 0.00 0.12 0.10 -0.04 2.97 3.15 3k6sB1 PRO 626 HA 0.04 0.10 0.38 -0.51 4.44 4.44 3k6sB1 PRO 626 HB2 0.06 0.07 0.11 -0.04 2.28 2.47 3k6sB1 PRO 626 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 3k6sB1 PRO 626 HG2 0.07 0.09 -0.07 -0.04 2.03 2.08 3k6sB1 PRO 626 HG3 0.03 0.06 -0.03 -0.04 2.03 2.06 3k6sB1 PRO 626 HD2 0.02 0.17 -0.37 -0.04 3.68 3.46 3k6sB1 PRO 626 HD3 0.02 0.19 -0.31 -0.04 3.65 3.51 3k6sB1 GLY 627 H 0.09 0.02 -0.91 -0.55 8.43 7.08 3k6sB1 GLY 627 HA2 0.17 0.00 0.73 -0.51 4.01 4.40 3k6sB1 GLY 627 HA3 0.14 -0.00 0.24 -0.51 4.01 3.88 3k6sB1 LEU 628 H 0.06 0.41 -0.30 -0.55 8.37 7.99 3k6sB1 LEU 628 HA 0.03 0.05 -0.00 -0.75 4.35 3.68 3k6sB1 LEU 628 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 3k6sB1 LEU 628 HB3 0.03 -0.01 0.07 -0.04 1.64 1.70 3k6sB1 LEU 628 HG 0.02 -0.02 -0.09 -0.04 1.64 1.51 3k6sB1 LEU 628 HD13 0.02 0.00 0.06 -0.04 0.93 0.96 3k6sB1 LEU 628 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 3k6sB1 GLN 629 H 0.06 0.15 -0.22 -0.55 8.47 7.91 3k6sB1 GLN 629 HA 0.03 0.11 0.62 -0.75 4.36 4.37 3k6sB1 GLN 629 HB2 0.05 0.16 0.21 -0.04 2.15 2.53 3k6sB1 GLN 629 HB3 0.04 -0.11 0.07 -0.04 2.02 1.98 3k6sB1 GLN 629 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 3k6sB1 GLN 629 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.34 3k6sB1 GLN 629 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3k6sB1 GLN 629 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3k6sB1 LEU 630 H 0.04 0.12 0.08 -0.55 8.37 8.06 3k6sB1 LEU 630 HA 0.06 0.18 0.87 -0.75 4.35 4.70 3k6sB1 LEU 630 HB2 0.02 0.07 -0.15 -0.04 1.64 1.53 3k6sB1 LEU 630 HB3 0.02 -0.03 0.15 -0.04 1.64 1.75 3k6sB1 LEU 630 HG 0.02 0.04 0.06 -0.04 1.64 1.72 3k6sB1 LEU 630 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 3k6sB1 LEU 630 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3k6sB1 SER 631 H 0.07 0.04 -0.01 -0.55 8.46 8.01 3k6sB1 SER 631 HA 0.06 -0.03 0.29 -0.75 4.49 4.05 3k6sB1 SER 631 HB2 0.05 -0.01 -0.04 -0.04 3.95 3.91 3k6sB1 SER 631 HB3 0.05 0.00 0.05 -0.04 3.93 4.00 3k6sB1 ASN 632 H 0.07 0.09 0.13 -0.55 8.53 8.27 3k6sB1 ASN 632 HA 0.22 0.19 0.77 -0.75 4.76 5.18 3k6sB1 ASN 632 HB2 0.05 -0.05 0.24 -0.04 2.88 3.08 3k6sB1 ASN 632 HB3 0.08 -0.01 0.20 -0.04 2.79 3.02 3k6sB1 ASN 632 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 3k6sB1 ASN 632 HD22 0.04 -0.05 0.07 -0.04 7.74 7.76 3k6sB1 ASN 633 H 0.09 0.56 -0.31 -0.55 8.53 8.33 3k6sB1 ASN 633 HA -0.10 0.15 0.62 -0.75 4.76 4.68 3k6sB1 ASN 633 HB2 0.00 -0.09 -0.25 -0.04 2.88 2.50 3k6sB1 ASN 633 HB3 -0.04 0.04 -0.13 -0.04 2.79 2.61 3k6sB1 ASN 633 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 3k6sB1 ASN 633 HD22 0.01 -0.05 -0.15 -0.04 7.74 7.51 3k6sB1 PRO 634 HA -0.31 0.15 0.57 -0.51 4.44 4.33 3k6sB1 PRO 634 HB2 -0.08 -0.00 0.21 -0.04 2.28 2.36 3k6sB1 PRO 634 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 3k6sB1 PRO 634 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 3k6sB1 PRO 634 HG3 -0.19 0.05 0.03 -0.04 2.03 1.88 3k6sB1 PRO 634 HD2 -0.09 0.09 0.12 -0.04 3.68 3.77 3k6sB1 PRO 634 HD3 -0.14 0.15 0.15 -0.04 3.65 3.76 3k6sB1 VAL 635 H -0.04 0.45 -0.06 -0.55 8.24 8.04 3k6sB1 VAL 635 HA 0.00 0.09 0.58 -0.75 4.13 4.05 3k6sB1 VAL 635 HB 0.05 0.00 0.07 -0.04 2.12 2.19 3k6sB1 VAL 635 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 3k6sB1 VAL 635 HG23 0.10 0.04 -0.18 -0.04 0.95 0.86 3k6sB1 LYS 636 H 0.03 0.26 0.15 -0.55 8.42 8.31 3k6sB1 LYS 636 HA 0.04 0.06 0.57 -0.75 4.32 4.24 3k6sB1 LYS 636 HB2 0.01 0.03 -0.13 -0.04 1.87 1.74 3k6sB1 LYS 636 HB3 0.01 -0.14 0.09 -0.04 1.79 1.72 3k6sB1 LYS 636 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.41 3k6sB1 LYS 636 HG3 -0.01 0.15 -0.77 -0.04 1.46 0.79 3k6sB1 LYS 636 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 3k6sB1 LYS 636 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 3k6sB1 LYS 636 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3k6sB1 LYS 636 HE3 -0.03 0.07 -0.07 -0.04 2.99 2.92 3k6sB1 GLY 637 H 0.02 0.18 0.00 -0.55 8.43 8.09 3k6sB1 GLY 637 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3k6sB1 GLY 637 HA3 0.03 0.23 0.87 -0.51 4.01 4.63 3k6sB1 ARG 638 H 0.04 0.23 -0.23 -0.55 8.46 7.95 3k6sB1 ARG 638 HA 0.01 0.19 0.67 -0.75 4.34 4.46 3k6sB1 ARG 638 HB2 0.05 0.24 0.28 -0.04 1.90 2.43 3k6sB1 ARG 638 HB3 0.02 0.03 0.12 -0.04 1.80 1.92 3k6sB1 ARG 638 HG2 0.04 -0.11 0.01 -0.04 1.67 1.57 3k6sB1 ARG 638 HG3 0.08 0.04 0.12 -0.04 1.67 1.87 3k6sB1 ARG 638 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 3k6sB1 ARG 638 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 3k6sB1 THR 639 H 0.00 0.38 -0.20 -0.55 8.28 7.91 3k6sB1 THR 639 HA 0.00 -0.08 0.34 -0.75 4.39 3.91 3k6sB1 THR 639 HB -0.00 -0.08 0.07 -0.04 4.32 4.26 3k6sB1 THR 639 HG23 -0.01 0.03 0.13 -0.04 1.22 1.32 3k6sB1 CYS 640 H -0.06 0.23 0.48 -0.55 8.50 8.59 3k6sB1 CYS 640 HA -0.11 0.12 0.83 -0.75 4.58 4.67 3k6sB1 CYS 640 HB2 -0.05 0.05 0.01 -0.04 2.97 2.95 3k6sB1 CYS 640 HB3 -0.26 0.21 0.13 -0.04 2.97 3.01 3k6sB1 LYS 641 H -0.16 0.13 0.01 -0.55 8.42 7.84 3k6sB1 LYS 641 HA -0.30 0.11 0.59 -0.75 4.32 3.97 3k6sB1 LYS 641 HB2 -0.10 0.09 -0.14 -0.04 1.87 1.68 3k6sB1 LYS 641 HB3 -0.06 -0.02 0.03 -0.04 1.79 1.69 3k6sB1 LYS 641 HG2 0.04 0.01 -0.19 -0.04 1.46 1.27 3k6sB1 LYS 641 HG3 -0.02 -0.02 -0.10 -0.04 1.46 1.29 3k6sB1 LYS 641 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 3k6sB1 LYS 641 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 3k6sB1 LYS 641 HE2 -0.15 -0.02 -0.05 -0.04 2.99 2.73 3k6sB1 LYS 641 HE3 -0.18 -0.01 -0.09 -0.04 2.99 2.67 3k6sB1 GLU 642 H -0.16 0.26 0.12 -0.55 8.60 8.28 3k6sB1 GLU 642 HA 0.14 0.19 0.90 -0.75 4.29 4.76 3k6sB1 GLU 642 HB2 0.12 0.07 0.07 -0.04 2.09 2.30 3k6sB1 GLU 642 HB3 0.07 -0.14 0.20 -0.04 1.99 2.08 3k6sB1 GLU 642 HG2 0.00 -0.10 -0.17 -0.04 2.34 2.04 3k6sB1 GLU 642 HG3 0.07 -0.07 -0.04 -0.04 2.34 2.26 3k6sB1 ARG 643 H -0.00 0.07 0.15 -0.55 8.46 8.12 3k6sB1 ARG 643 HA -0.13 0.07 0.80 -0.75 4.34 4.32 3k6sB1 ARG 643 HB2 -0.21 0.00 0.02 -0.04 1.90 1.67 3k6sB1 ARG 643 HB3 -0.39 -0.05 -0.08 -0.04 1.80 1.25 3k6sB1 ARG 643 HG2 -1.52 0.02 -0.13 -0.04 1.67 -0.01 3k6sB1 ARG 643 HG3 -0.29 -0.07 -0.03 -0.04 1.67 1.24 3k6sB1 ARG 643 HD2 -0.36 -0.03 -0.01 -0.04 3.22 2.78 3k6sB1 ARG 643 HD3 -0.91 0.15 -0.01 -0.04 3.22 2.41 3k6sB1 ASP 644 H -0.17 0.23 -0.03 -0.55 8.40 7.88 3k6sB1 ASP 644 HA -0.03 0.21 0.68 -0.75 4.63 4.74 3k6sB1 ASP 644 HB2 -0.09 -0.07 0.16 -0.04 2.71 2.67 3k6sB1 ASP 644 HB3 -0.13 0.12 0.03 -0.04 2.70 2.68 3k6sB1 SER 645 H 0.03 0.18 0.10 -0.55 8.46 8.22 3k6sB1 SER 645 HA -0.01 0.11 0.49 -0.75 4.49 4.32 3k6sB1 SER 645 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 3k6sB1 SER 645 HB3 0.46 0.04 0.09 -0.04 3.93 4.49 3k6sB1 GLU 646 H -0.05 0.00 -0.25 -0.55 8.60 7.76 3k6sB1 GLU 646 HA -0.08 0.22 0.74 -0.75 4.29 4.41 3k6sB1 GLU 646 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.09 3k6sB1 GLU 646 HB3 -0.04 0.03 0.10 -0.04 1.99 2.03 3k6sB1 GLU 646 HG2 -0.06 0.11 -0.01 -0.04 2.34 2.34 3k6sB1 GLU 646 HG3 -0.03 -0.07 -0.52 -0.04 2.34 1.68 3k6sB1 GLY 647 H -0.17 0.25 -0.16 -0.55 8.43 7.81 3k6sB1 GLY 647 HA2 -0.25 0.05 0.32 -0.51 4.01 3.62 3k6sB1 GLY 647 HA3 -0.15 0.17 0.37 -0.51 4.01 3.90 3k6sB1 CYS 648 H -0.13 0.26 -0.15 -0.55 8.50 7.93 3k6sB1 CYS 648 HA -0.06 0.41 0.08 -0.75 4.58 4.25 3k6sB1 CYS 648 HB2 -0.08 0.03 0.03 -0.04 2.97 2.91 3k6sB1 CYS 648 HB3 -0.02 -0.05 -0.15 -0.04 2.97 2.71 3k6sB1 TRP 649 H 0.33 0.33 0.25 -0.55 7.97 8.33 3k6sB1 TRP 649 HA -0.02 0.06 0.57 -0.75 4.62 4.47 3k6sB1 TRP 649 HB2 -0.01 -0.08 0.17 -0.04 3.23 3.27 3k6sB1 TRP 649 HB3 -0.02 0.07 -0.11 -0.04 3.23 3.12 3k6sB1 TRP 649 HD1 -0.02 0.08 -0.24 -0.04 7.22 7.00 3k6sB1 TRP 649 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 3k6sB1 TRP 649 HE3 -0.01 0.06 0.15 -0.04 7.59 7.75 3k6sB1 TRP 649 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 3k6sB1 TRP 649 HZ3 -0.00 -0.11 -0.05 -0.04 7.13 6.93 3k6sB1 TRP 649 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 3k6sB1 VAL 650 H 0.06 0.22 0.30 -0.55 8.24 8.26 3k6sB1 VAL 650 HA 0.04 0.14 0.81 -0.75 4.13 4.37 3k6sB1 VAL 650 HB 0.09 0.00 0.01 -0.04 2.12 2.19 3k6sB1 VAL 650 HG13 0.06 0.04 -0.13 -0.04 0.97 0.89 3k6sB1 VAL 650 HG23 -0.24 0.01 -0.08 -0.04 0.95 0.59 3k6sB1 ALA 651 H 0.11 0.17 0.16 -0.55 8.40 8.29 3k6sB1 ALA 651 HA -0.10 0.12 0.73 -0.75 4.34 4.34 3k6sB1 ALA 651 HB3 0.05 -0.01 0.07 -0.04 1.41 1.47 3k6sB1 TYR 652 H -0.21 0.50 0.23 -0.55 8.29 8.25 3k6sB1 TYR 652 HA 0.08 0.04 0.56 -0.75 4.56 4.50 3k6sB1 TYR 652 HB2 0.03 0.06 -0.05 -0.04 3.06 3.07 3k6sB1 TYR 652 HB3 0.02 0.10 0.27 -0.04 2.98 3.33 3k6sB1 TYR 652 HD2 0.01 0.13 -0.47 -0.04 7.15 6.78 3k6sB1 TYR 652 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 3k6sB1 THR 653 H 0.22 0.21 0.22 -0.55 8.28 8.38 3k6sB1 THR 653 HA 0.06 0.02 0.75 -0.75 4.39 4.46 3k6sB1 THR 653 HB 0.07 -0.22 -0.08 -0.04 4.32 4.05 3k6sB1 THR 653 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 3k6sB1 LEU 654 H 0.08 0.01 -0.20 -0.55 8.37 7.72 3k6sB1 LEU 654 HA 0.11 0.16 0.70 -0.75 4.35 4.57 3k6sB1 LEU 654 HB2 0.12 0.08 -0.42 -0.04 1.64 1.38 3k6sB1 LEU 654 HB3 0.04 0.04 0.12 -0.04 1.64 1.79 3k6sB1 LEU 654 HG -0.06 -0.05 -0.12 -0.04 1.64 1.37 3k6sB1 LEU 654 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 3k6sB1 LEU 654 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 3k6sB1 GLU 655 H 0.11 0.45 0.11 -0.55 8.60 8.72 3k6sB1 GLU 655 HA 0.08 0.04 0.74 -0.75 4.29 4.39 3k6sB1 GLU 655 HB2 0.06 -0.06 0.14 -0.04 2.09 2.18 3k6sB1 GLU 655 HB3 0.07 0.01 0.21 -0.04 1.99 2.24 3k6sB1 GLU 655 HG2 0.03 0.20 -0.12 -0.04 2.34 2.41 3k6sB1 GLU 655 HG3 0.04 0.01 0.11 -0.04 2.34 2.45 3k6sB1 GLN 656 H 0.12 0.15 0.21 -0.55 8.47 8.40 3k6sB1 GLN 656 HA -0.14 0.07 0.54 -0.75 4.36 4.08 3k6sB1 GLN 656 HB2 0.01 -0.01 0.10 -0.04 2.15 2.22 3k6sB1 GLN 656 HB3 0.02 -0.07 0.10 -0.04 2.02 2.03 3k6sB1 GLN 656 HG2 -0.14 -0.06 -0.24 -0.04 2.40 1.91 3k6sB1 GLN 656 HG3 -0.60 0.25 0.08 -0.04 2.39 2.08 3k6sB1 GLN 656 HE21 0.28 -0.10 0.00 -0.04 6.97 7.10 3k6sB1 GLN 656 HE22 -0.06 0.17 -0.12 -0.04 7.69 7.64 3k6sB1 GLN 657 H -0.22 0.52 0.08 -0.55 8.47 8.30 3k6sB1 GLN 657 HA -0.04 0.01 0.57 -0.75 4.36 4.15 3k6sB1 GLN 657 HB2 -0.03 -0.01 -0.13 -0.04 2.15 1.93 3k6sB1 GLN 657 HB3 -0.03 -0.04 -0.09 -0.04 2.02 1.82 3k6sB1 GLN 657 HG2 0.00 0.19 -0.44 -0.04 2.40 2.10 3k6sB1 GLN 657 HG3 0.00 -0.08 -0.11 -0.04 2.39 2.17 3k6sB1 GLN 657 HE21 0.00 -0.10 0.02 -0.04 6.97 6.85 3k6sB1 GLN 657 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3k6sB1 ASP 658 H -0.04 0.10 0.07 -0.55 8.40 7.98 3k6sB1 ASP 658 HA -0.05 -0.01 0.33 -0.75 4.63 4.14 3k6sB1 ASP 658 HB2 -0.04 0.17 -0.27 -0.04 2.71 2.52 3k6sB1 ASP 658 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 3k6sB1 GLY 659 H -0.06 0.11 0.20 -0.55 8.43 8.14 3k6sB1 GLY 659 HA2 -0.10 0.03 0.27 -0.51 4.01 3.70 3k6sB1 GLY 659 HA3 -0.06 0.02 0.28 -0.51 4.01 3.75 3k6sB1 MET 660 H -0.09 0.09 0.16 -0.55 8.47 8.09 3k6sB1 MET 660 HA -0.01 0.01 0.34 -0.75 4.52 4.10 3k6sB1 MET 660 HB2 -0.01 0.07 -0.22 -0.04 2.15 1.96 3k6sB1 MET 660 HB3 0.02 -0.11 0.17 -0.04 2.03 2.06 3k6sB1 MET 660 HG2 -0.04 0.02 0.05 -0.04 2.63 2.61 3k6sB1 MET 660 HG3 -0.02 0.03 -0.00 -0.04 2.56 2.53 3k6sB1 MET 660 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3k6sB1 ASP 661 H 0.05 0.08 0.06 -0.55 8.40 8.04 3k6sB1 ASP 661 HA 0.18 0.17 0.59 -0.75 4.63 4.81 3k6sB1 ASP 661 HB2 0.14 -0.01 0.15 -0.04 2.71 2.94 3k6sB1 ASP 661 HB3 0.32 0.00 0.09 -0.04 2.70 3.07 3k6sB1 ARG 662 H -0.18 0.59 -0.24 -0.55 8.46 8.07 3k6sB1 ARG 662 HA 0.05 0.12 0.90 -0.75 4.34 4.66 3k6sB1 ARG 662 HB2 -0.11 0.24 0.14 -0.04 1.90 2.13 3k6sB1 ARG 662 HB3 -0.03 -0.07 0.10 -0.04 1.80 1.75 3k6sB1 ARG 662 HG2 -0.03 -0.11 -0.23 -0.04 1.67 1.27 3k6sB1 ARG 662 HG3 -0.04 -0.09 0.03 -0.04 1.67 1.53 3k6sB1 ARG 662 HD2 0.02 0.07 -0.03 -0.04 3.22 3.24 3k6sB1 ARG 662 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 3k6sB1 TYR 663 H 0.13 0.15 0.22 -0.55 8.29 8.24 3k6sB1 TYR 663 HA 0.03 0.16 0.83 -0.75 4.56 4.82 3k6sB1 TYR 663 HB2 0.04 -0.03 -0.12 -0.04 3.06 2.91 3k6sB1 TYR 663 HB3 0.01 -0.10 -0.10 -0.04 2.98 2.75 3k6sB1 TYR 663 HD2 0.04 0.00 -0.41 -0.04 7.15 6.74 3k6sB1 TYR 663 HE2 0.05 -0.05 -0.10 -0.04 6.85 6.72 3k6sB1 LEU 664 H 0.22 0.17 -0.13 -0.55 8.37 8.09 3k6sB1 LEU 664 HA 0.09 0.15 0.65 -0.75 4.35 4.48 3k6sB1 LEU 664 HB2 0.06 0.04 -0.15 -0.04 1.64 1.55 3k6sB1 LEU 664 HB3 0.07 0.36 0.04 -0.04 1.64 2.07 3k6sB1 LEU 664 HG 0.08 -0.04 -0.32 -0.04 1.64 1.31 3k6sB1 LEU 664 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3k6sB1 LEU 664 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 3k6sB1 ILE 665 H 0.08 0.47 0.17 -0.55 8.25 8.42 3k6sB1 ILE 665 HA 0.11 0.15 0.89 -0.75 4.18 4.59 3k6sB1 ILE 665 HB 0.01 0.03 0.05 -0.04 1.89 1.94 3k6sB1 ILE 665 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.30 3k6sB1 ILE 665 HG13 0.04 -0.07 -0.35 -0.04 1.21 0.79 3k6sB1 ILE 665 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.85 3k6sB1 ILE 665 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 3k6sB1 TYR 666 H 0.21 0.24 0.08 -0.55 8.29 8.27 3k6sB1 TYR 666 HA 0.05 0.25 0.61 -0.75 4.56 4.71 3k6sB1 TYR 666 HB2 0.05 0.18 0.17 -0.04 3.06 3.41 3k6sB1 TYR 666 HB3 0.06 -0.12 0.22 -0.04 2.98 3.10 3k6sB1 TYR 666 HD2 0.05 0.02 0.05 -0.04 7.15 7.23 3k6sB1 TYR 666 HE2 0.04 -0.05 -0.11 -0.04 6.85 6.69 3k6sB1 VAL 667 H -0.18 0.20 0.01 -0.55 8.24 7.72 3k6sB1 VAL 667 HA 0.09 0.12 0.79 -0.75 4.13 4.37 3k6sB1 VAL 667 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 3k6sB1 VAL 667 HG13 0.23 0.06 -0.04 -0.04 0.97 1.19 3k6sB1 VAL 667 HG23 -0.08 0.02 0.06 -0.04 0.95 0.91 3k6sB1 ASP 668 H 0.08 0.32 0.19 -0.55 8.40 8.44 3k6sB1 ASP 668 HA -0.04 -0.03 0.28 -0.75 4.63 4.09 3k6sB1 ASP 668 HB2 0.14 -0.03 0.00 -0.04 2.71 2.79 3k6sB1 ASP 668 HB3 0.13 0.00 0.10 -0.04 2.70 2.89 3k6sB1 GLU 669 H 0.04 0.09 0.11 -0.55 8.60 8.29 3k6sB1 GLU 669 HA -0.05 0.13 0.66 -0.75 4.29 4.28 3k6sB1 GLU 669 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.17 3k6sB1 GLU 669 HB3 -0.05 0.06 0.13 -0.04 1.99 2.09 3k6sB1 GLU 669 HG2 0.11 -0.04 0.14 -0.04 2.34 2.51 3k6sB1 GLU 669 HG3 0.07 -0.01 0.16 -0.04 2.34 2.51 3k6sB1 SER 670 H 0.36 0.62 -0.01 -0.55 8.46 8.89 3k6sB1 SER 670 HA 0.15 0.03 0.50 -0.75 4.49 4.42 3k6sB1 SER 670 HB2 0.10 0.16 -0.18 -0.04 3.95 3.99 3k6sB1 SER 670 HB3 0.12 -0.07 -0.27 -0.04 3.93 3.66 3k6sB1 ARG 671 H 0.12 0.24 0.19 -0.55 8.46 8.46 3k6sB1 ARG 671 HA 0.07 0.31 0.55 -0.75 4.34 4.52 3k6sB1 ARG 671 HB2 0.09 -0.01 -0.07 -0.04 1.90 1.87 3k6sB1 ARG 671 HB3 0.02 -0.17 0.00 -0.04 1.80 1.62 3k6sB1 ARG 671 HG2 -0.25 0.04 -0.07 -0.04 1.67 1.36 3k6sB1 ARG 671 HG3 0.05 0.07 -0.52 -0.04 1.67 1.24 3k6sB1 ARG 671 HD2 -0.42 0.02 -0.08 -0.04 3.22 2.71 3k6sB1 ARG 671 HD3 0.16 0.00 -0.11 -0.04 3.22 3.23 3k6sB1 GLU 672 H 0.12 0.07 -0.03 -0.55 8.60 8.21 3k6sB1 GLU 672 HA 0.13 0.13 0.75 -0.75 4.29 4.55 3k6sB1 GLU 672 HB2 0.49 -0.10 0.21 -0.04 2.09 2.64 3k6sB1 GLU 672 HB3 0.24 -0.01 0.09 -0.04 1.99 2.27 3k6sB1 GLU 672 HG2 0.09 0.10 -0.04 -0.04 2.34 2.45 3k6sB1 GLU 672 HG3 0.14 -0.03 -0.75 -0.04 2.34 1.65 3k6sB1 CYS 673 H 0.09 0.23 0.04 -0.55 8.50 8.32 3k6sB1 CYS 673 HA 0.03 0.17 0.58 -0.75 4.58 4.61 3k6sB1 CYS 673 HB2 0.04 0.02 0.06 -0.04 2.97 3.05 3k6sB1 CYS 673 HB3 0.02 0.08 0.16 -0.04 2.97 3.19 3k6sB1 VAL 674 H 0.17 0.03 -0.41 -0.55 8.24 7.49 3k6sB1 VAL 674 HA 0.08 0.05 0.10 -0.75 4.13 3.61 3k6sB1 VAL 674 HB 0.11 -0.01 0.02 -0.04 2.12 2.20 3k6sB1 VAL 674 HG13 0.32 0.03 -0.09 -0.04 0.97 1.18 3k6sB1 VAL 674 HG23 0.07 0.01 0.02 -0.04 0.95 1.01