============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 17 1.000 55.375 16.646 -34.292 -99.200 -91.000 TYR 24 0.840 43.995 19.956 -23.987 -99.200 -91.000 TYR 34 0.840 27.429 20.549 -19.786 -99.200 -91.000 HIS 35 0.900 28.923 17.604 -24.150 -99.200 -91.000 TYR 46 0.840 26.387 28.508 -13.217 -99.200 -91.000 TYR 63 0.840 51.146 23.741 -18.805 -99.200 -91.000 PHE 75 1.000 35.709 24.303 -23.360 -99.200 -91.000 TYR 78 0.840 33.032 27.630 -28.964 -99.200 -91.000 HIS 99 0.900 6.047 37.349 -3.784 -99.200 -91.000 PHE 100 1.000 1.660 44.538 -6.250 -99.200 -91.000 TRP 102 1.040 3.203 51.648 1.814 -99.200 -91.000 TRP6 102 1.020 4.325 53.135 0.337 -99.200 -91.000 TYR 114 0.840 -0.587 53.381 -10.118 -99.200 -91.000 TRP 118 1.040 -0.055 45.075 -11.288 -99.200 -91.000 TRP6 118 1.020 1.196 43.939 -12.946 -99.200 -91.000 TYR 125 0.840 0.041 35.163 -11.482 -99.200 -91.000 PHE 130 1.000 6.119 39.737 1.575 -99.200 -91.000 TYR 131 0.840 1.355 44.192 7.504 -99.200 -91.000 PHE 136 1.000 1.488 49.114 10.384 -99.200 -91.000 PHE 157 1.000 21.307 79.213 4.873 -99.200 -91.000 PHE 166 1.000 20.775 80.549 0.285 -99.200 -91.000 TYR 168 0.840 19.012 74.223 -5.916 -99.200 -91.000 PHE 171 1.000 16.230 74.333 2.753 -99.200 -91.000 PHE 172 1.000 17.089 70.764 -0.668 -99.200 -91.000 TYR 180 0.840 25.176 62.188 11.247 -99.200 -91.000 PHE 186 1.000 14.414 56.615 16.042 -99.200 -91.000 TYR 189 0.840 14.099 56.956 23.154 -99.200 -91.000 TYR 190 0.840 15.710 50.608 17.306 -99.200 -91.000 TYR 209 0.840 13.307 60.633 19.051 -99.200 -91.000 TYR 214 0.840 10.766 66.056 16.600 -99.200 -91.000 TYR 224 0.840 -0.106 56.496 10.383 -99.200 -91.000 PHE 243 1.000 10.260 36.045 3.902 -99.200 -91.000 PHE 246 1.000 13.961 40.106 5.118 -99.200 -91.000 PHE 252 1.000 14.506 41.247 10.476 -99.200 -91.000 TYR 255 0.840 12.929 45.035 6.827 -99.200 -91.000 TRP 263 1.040 14.607 57.312 10.136 -99.200 -91.000 TRP6 263 1.020 14.993 59.566 10.768 -99.200 -91.000 TYR 284 0.840 9.068 44.160 -5.641 -99.200 -91.000 PHE 298 1.000 -4.712 52.493 -26.589 -99.200 -91.000 PHE 311 1.000 3.616 63.338 -24.779 -99.200 -91.000 TRP 312 1.040 2.078 56.221 -28.875 -99.200 -91.000 TRP6 312 1.020 0.306 57.693 -29.418 -99.200 -91.000 TYR 323 0.840 -11.617 59.145 -23.539 -99.200 -91.000 TYR 326 0.840 -10.378 50.189 -16.453 -99.200 -91.000 TYR 330 0.840 -2.762 57.222 -14.451 -99.200 -91.000 HIS 334 0.900 2.627 63.592 -19.558 -99.200 -91.000 PHE 335 1.000 -6.443 61.554 -24.255 -99.200 -91.000 PHE 346 1.000 -4.645 57.242 -27.472 -99.200 -91.000 PHE 360 1.000 -4.509 48.061 -17.352 -99.200 -91.000 PHE 377 1.000 17.351 45.517 -19.803 -99.200 -91.000 TYR 394 0.840 24.035 29.039 -8.703 -99.200 -91.000 TYR 407 0.840 23.044 47.375 2.868 -99.200 -91.000 PHE 424 1.000 26.272 65.334 6.478 -99.200 -91.000 PHE 431 1.000 30.916 56.184 4.572 -99.200 -91.000 PHE 446 1.000 29.944 48.879 -3.401 -99.200 -91.000 TYR 453 0.840 24.203 54.102 3.762 -99.200 -91.000 PHE 458 1.000 17.290 62.019 5.258 -99.200 -91.000 PHE 459 1.000 22.887 67.876 -1.137 -99.200 -91.000 TYR 474 0.840 18.205 42.768 -8.384 -99.200 -91.000 TYR 478 0.840 20.857 39.469 -13.845 -99.200 -91.000 PHE 484 1.000 30.752 29.584 -16.510 -99.200 -91.000 HIS 492 0.900 33.220 41.838 -17.137 -99.200 -91.000 PHE 501 1.000 20.847 36.939 -17.077 -99.200 -91.000 TRP 520 1.040 14.527 55.625 -3.889 -99.200 -91.000 TRP6 520 1.020 16.861 55.829 -4.091 -99.200 -91.000 PHE 522 1.000 15.537 65.712 -2.654 -99.200 -91.000 PHE 531 1.000 15.776 77.692 -1.062 -99.200 -91.000 TYR 534 0.840 10.845 72.240 1.654 -99.200 -91.000 TYR 538 0.840 9.867 80.404 8.541 -99.200 -91.000 PHE 539 1.000 5.489 86.160 3.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvlA1 MET 1 HA 0.00 -0.04 0.14 -0.75 4.52 3.87 2bvlA1 MET 1 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.05 2bvlA1 MET 1 HB3 0.02 -0.00 -0.01 -0.04 2.03 1.99 2bvlA1 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 2bvlA1 MET 1 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 2bvlA1 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2bvlA1 SER 2 H 0.02 0.11 0.06 -0.55 8.46 8.10 2bvlA1 SER 2 HA 0.09 -0.00 0.47 -0.75 4.49 4.29 2bvlA1 SER 2 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2bvlA1 SER 2 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.84 2bvlA1 LEU 3 H 0.18 0.07 0.15 -0.55 8.37 8.22 2bvlA1 LEU 3 HA -0.00 0.27 1.07 -0.75 4.35 4.94 2bvlA1 LEU 3 HB2 0.10 0.01 0.10 -0.04 1.64 1.80 2bvlA1 LEU 3 HB3 0.15 0.02 -0.01 -0.04 1.64 1.75 2bvlA1 LEU 3 HG 0.11 -0.06 -0.02 -0.04 1.64 1.63 2bvlA1 LEU 3 HD13 -0.40 -0.08 0.13 -0.04 0.93 0.54 2bvlA1 LEU 3 HD23 0.03 0.04 0.01 -0.04 0.89 0.92 2bvlA1 VAL 4 H 0.07 0.07 0.07 -0.55 8.24 7.91 2bvlA1 VAL 4 HA 0.02 -0.01 0.05 -0.75 4.13 3.44 2bvlA1 VAL 4 HB 0.07 -0.05 -0.02 -0.04 2.12 2.09 2bvlA1 VAL 4 HG13 -0.04 0.01 0.00 -0.04 0.97 0.90 2bvlA1 VAL 4 HG23 0.31 0.01 -0.04 -0.04 0.95 1.19 2bvlA1 ASN 5 H -0.02 -0.00 0.10 -0.55 8.53 8.06 2bvlA1 ASN 5 HA -0.03 0.32 0.77 -0.75 4.76 5.07 2bvlA1 ASN 5 HB2 -0.11 -0.08 0.20 -0.04 2.88 2.84 2bvlA1 ASN 5 HB3 -0.28 0.17 0.11 -0.04 2.79 2.74 2bvlA1 ASN 5 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 2bvlA1 ASN 5 HD22 -0.11 0.13 0.02 -0.04 7.74 7.74 2bvlA1 ARG 6 H 0.03 0.21 0.11 -0.55 8.46 8.25 2bvlA1 ARG 6 HA -0.03 0.14 0.41 -0.75 4.34 4.11 2bvlA1 ARG 6 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 2bvlA1 ARG 6 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.81 2bvlA1 ARG 6 HG2 -0.07 -0.05 -0.14 -0.04 1.67 1.37 2bvlA1 ARG 6 HG3 -0.07 0.07 0.04 -0.04 1.67 1.67 2bvlA1 ARG 6 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.17 2bvlA1 ARG 6 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2bvlA1 LYS 7 H -0.02 0.12 -0.06 -0.55 8.42 7.90 2bvlA1 LYS 7 HA -0.02 0.09 0.33 -0.75 4.32 3.97 2bvlA1 LYS 7 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 2bvlA1 LYS 7 HB3 -0.02 0.07 -0.04 -0.04 1.79 1.76 2bvlA1 LYS 7 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 2bvlA1 LYS 7 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 2bvlA1 LYS 7 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2bvlA1 LYS 7 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 2bvlA1 LYS 7 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2bvlA1 LYS 7 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2bvlA1 GLN 8 H -0.02 0.04 -0.25 -0.55 8.47 7.70 2bvlA1 GLN 8 HA 0.00 0.08 0.44 -0.75 4.36 4.13 2bvlA1 GLN 8 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 2bvlA1 GLN 8 HB3 0.02 0.07 0.00 -0.04 2.02 2.07 2bvlA1 GLN 8 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 2bvlA1 GLN 8 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 2bvlA1 GLN 8 HE21 -0.03 0.09 -0.04 -0.04 6.97 6.95 2bvlA1 GLN 8 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 2bvlA1 LEU 9 H -0.02 0.47 -0.26 -0.55 8.37 8.02 2bvlA1 LEU 9 HA -0.01 0.05 0.62 -0.75 4.35 4.26 2bvlA1 LEU 9 HB2 -0.20 0.02 0.01 -0.04 1.64 1.42 2bvlA1 LEU 9 HB3 -0.16 0.09 0.06 -0.04 1.64 1.59 2bvlA1 LEU 9 HG -0.13 -0.02 -0.20 -0.04 1.64 1.25 2bvlA1 LEU 9 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.63 2bvlA1 LEU 9 HD23 -0.92 -0.00 -0.10 -0.04 0.89 -0.18 2bvlA1 GLU 10 H -0.02 0.45 -0.13 -0.55 8.60 8.36 2bvlA1 GLU 10 HA 0.13 0.04 0.41 -0.75 4.29 4.12 2bvlA1 GLU 10 HB2 -0.00 0.07 0.10 -0.04 2.09 2.21 2bvlA1 GLU 10 HB3 0.03 -0.03 -0.04 -0.04 1.99 1.90 2bvlA1 GLU 10 HG2 -0.06 -0.03 -0.04 -0.04 2.34 2.17 2bvlA1 GLU 10 HG3 -0.07 0.15 -0.03 -0.04 2.34 2.34 2bvlA1 LYS 11 H 0.01 0.47 -0.15 -0.55 8.42 8.20 2bvlA1 LYS 11 HA 0.00 0.02 0.48 -0.75 4.32 4.06 2bvlA1 LYS 11 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2bvlA1 LYS 11 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2bvlA1 LYS 11 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2bvlA1 LYS 11 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 2bvlA1 LYS 11 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 2bvlA1 LYS 11 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2bvlA1 LYS 11 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bvlA1 LYS 11 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2bvlA1 MET 12 H 0.03 0.46 -0.09 -0.55 8.47 8.32 2bvlA1 MET 12 HA 0.03 0.00 0.38 -0.75 4.52 4.17 2bvlA1 MET 12 HB2 0.04 0.08 0.21 -0.04 2.15 2.44 2bvlA1 MET 12 HB3 0.05 -0.05 -0.01 -0.04 2.03 1.97 2bvlA1 MET 12 HG2 0.10 -0.04 0.05 -0.04 2.63 2.70 2bvlA1 MET 12 HG3 0.08 0.07 0.10 -0.04 2.56 2.76 2bvlA1 MET 12 HE3 0.12 -0.01 -0.01 -0.04 2.10 2.16 2bvlA1 ALA 13 H 0.02 0.49 -0.26 -0.55 8.40 8.11 2bvlA1 ALA 13 HA -0.06 0.08 0.46 -0.75 4.34 4.07 2bvlA1 ALA 13 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.32 2bvlA1 ASN 14 H -0.02 0.32 -0.68 -0.55 8.53 7.60 2bvlA1 ASN 14 HA -0.03 -0.06 0.41 -0.75 4.76 4.32 2bvlA1 ASN 14 HB2 -0.01 0.23 0.21 -0.04 2.88 3.27 2bvlA1 ASN 14 HB3 -0.03 0.02 0.07 -0.04 2.79 2.81 2bvlA1 ASN 14 HD21 -0.09 -0.10 -0.12 -0.04 7.03 6.69 2bvlA1 ASN 14 HD22 -0.06 0.02 -0.14 -0.04 7.74 7.52 2bvlA1 VAL 15 H -0.07 0.22 0.10 -0.55 8.24 7.95 2bvlA1 VAL 15 HA -0.08 0.10 0.56 -0.75 4.13 3.95 2bvlA1 VAL 15 HB -0.07 0.09 0.11 -0.04 2.12 2.20 2bvlA1 VAL 15 HG13 -0.12 0.02 -0.18 -0.04 0.97 0.64 2bvlA1 VAL 15 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.75 2bvlA1 ARG 16 H -0.14 0.15 0.08 -0.55 8.46 8.00 2bvlA1 ARG 16 HA -0.28 -0.00 0.31 -0.75 4.34 3.61 2bvlA1 ARG 16 HB2 -0.29 0.03 0.14 -0.04 1.90 1.74 2bvlA1 ARG 16 HB3 -0.58 0.03 0.04 -0.04 1.80 1.25 2bvlA1 ARG 16 HG2 -1.64 0.01 0.02 -0.04 1.67 0.01 2bvlA1 ARG 16 HG3 -0.50 -0.03 0.08 -0.04 1.67 1.18 2bvlA1 ARG 16 HD2 -0.26 0.01 0.01 -0.04 3.22 2.94 2bvlA1 ARG 16 HD3 -0.25 0.02 0.03 -0.04 3.22 2.97 2bvlA1 PHE 17 H -0.22 0.11 0.18 -0.55 8.34 7.86 2bvlA1 PHE 17 HA -0.01 -0.01 0.31 -0.75 4.62 4.15 2bvlA1 PHE 17 HB2 -0.02 0.20 -0.03 -0.04 3.15 3.26 2bvlA1 PHE 17 HB3 -0.01 -0.02 0.16 -0.04 3.06 3.15 2bvlA1 PHE 17 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 2bvlA1 PHE 17 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 2bvlA1 PHE 17 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2bvlA1 ARG 18 H 0.00 0.47 -0.28 -0.55 8.46 8.10 2bvlA1 ARG 18 HA 0.02 0.10 0.98 -0.75 4.34 4.68 2bvlA1 ARG 18 HB2 -0.02 0.01 -0.04 -0.04 1.90 1.81 2bvlA1 ARG 18 HB3 -0.06 0.08 0.10 -0.04 1.80 1.88 2bvlA1 ARG 18 HG2 -0.09 0.18 -0.07 -0.04 1.67 1.65 2bvlA1 ARG 18 HG3 -0.08 -0.04 0.06 -0.04 1.67 1.57 2bvlA1 ARG 18 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.05 2bvlA1 ARG 18 HD3 -0.16 0.03 -0.04 -0.04 3.22 3.01 2bvlA1 THR 19 H -0.00 0.12 0.11 -0.55 8.28 7.96 2bvlA1 THR 19 HA 0.03 0.10 0.48 -0.75 4.39 4.24 2bvlA1 THR 19 HB 0.02 0.07 -0.01 -0.04 4.32 4.36 2bvlA1 THR 19 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2bvlA1 GLN 20 H 0.05 0.13 0.12 -0.55 8.47 8.22 2bvlA1 GLN 20 HA 0.26 0.05 0.55 -0.75 4.36 4.47 2bvlA1 GLN 20 HB2 0.03 -0.01 0.13 -0.04 2.15 2.25 2bvlA1 GLN 20 HB3 0.05 0.00 0.02 -0.04 2.02 2.05 2bvlA1 GLN 20 HG2 0.17 0.08 0.02 -0.04 2.40 2.62 2bvlA1 GLN 20 HG3 0.05 -0.02 0.09 -0.04 2.39 2.47 2bvlA1 GLN 20 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2bvlA1 GLN 20 HE22 0.09 0.05 -0.03 -0.04 7.69 7.77 2bvlA1 GLU 21 H 0.07 0.15 0.23 -0.55 8.60 8.50 2bvlA1 GLU 21 HA 0.01 0.17 0.55 -0.75 4.29 4.27 2bvlA1 GLU 21 HB2 -0.01 -0.15 0.07 -0.04 2.09 1.96 2bvlA1 GLU 21 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 2bvlA1 GLU 21 HG2 -0.89 0.04 0.06 -0.04 2.34 1.50 2bvlA1 GLU 21 HG3 -0.22 0.11 0.03 -0.04 2.34 2.22 2bvlA1 ASP 22 H 0.09 0.22 0.16 -0.55 8.40 8.32 2bvlA1 ASP 22 HA 0.04 0.12 0.30 -0.75 4.63 4.33 2bvlA1 ASP 22 HB2 0.08 -0.02 0.15 -0.04 2.71 2.88 2bvlA1 ASP 22 HB3 0.05 0.06 0.02 -0.04 2.70 2.78 2bvlA1 GLU 23 H 0.16 0.10 -0.09 -0.55 8.60 8.23 2bvlA1 GLU 23 HA 0.08 0.12 0.41 -0.75 4.29 4.13 2bvlA1 GLU 23 HB2 0.12 0.09 -0.00 -0.04 2.09 2.26 2bvlA1 GLU 23 HB3 0.09 0.05 0.04 -0.04 1.99 2.13 2bvlA1 GLU 23 HG2 0.39 -0.07 -0.01 -0.04 2.34 2.62 2bvlA1 GLU 23 HG3 0.21 0.12 -0.02 -0.04 2.34 2.61 2bvlA1 TYR 24 H 0.21 0.01 -0.39 -0.55 8.29 7.56 2bvlA1 TYR 24 HA 0.01 0.14 0.62 -0.75 4.56 4.58 2bvlA1 TYR 24 HB2 -0.03 -0.01 0.09 -0.04 3.06 3.07 2bvlA1 TYR 24 HB3 -0.03 0.04 0.14 -0.04 2.98 3.09 2bvlA1 TYR 24 HD2 -0.04 -0.06 0.04 -0.04 7.15 7.05 2bvlA1 TYR 24 HE2 -0.07 0.03 -0.08 -0.04 6.85 6.68 2bvlA1 VAL 25 H 0.02 0.71 -0.05 -0.55 8.24 8.36 2bvlA1 VAL 25 HA -0.26 -0.00 0.38 -0.75 4.13 3.49 2bvlA1 VAL 25 HB -0.02 0.12 0.11 -0.04 2.12 2.29 2bvlA1 VAL 25 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2bvlA1 VAL 25 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.79 2bvlA1 ALA 26 H -0.00 0.53 -0.22 -0.55 8.40 8.15 2bvlA1 ALA 26 HA -0.02 0.00 0.36 -0.75 4.34 3.93 2bvlA1 ALA 26 HB3 0.02 0.06 0.06 -0.04 1.41 1.50 2bvlA1 ILE 27 H -0.01 0.36 -0.31 -0.55 8.25 7.74 2bvlA1 ILE 27 HA 0.03 0.06 0.44 -0.75 4.18 3.95 2bvlA1 ILE 27 HB -0.02 0.13 0.10 -0.04 1.89 2.05 2bvlA1 ILE 27 HG12 0.10 -0.03 -0.20 -0.04 1.49 1.32 2bvlA1 ILE 27 HG13 0.08 0.16 0.07 -0.04 1.21 1.48 2bvlA1 ILE 27 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.92 2bvlA1 ILE 27 HD13 0.20 -0.02 0.03 -0.04 0.88 1.05 2bvlA1 LEU 28 H -0.18 0.37 -0.23 -0.55 8.37 7.79 2bvlA1 LEU 28 HA -0.14 0.01 0.32 -0.75 4.35 3.79 2bvlA1 LEU 28 HB2 -0.23 0.17 0.19 -0.04 1.64 1.72 2bvlA1 LEU 28 HB3 -0.18 -0.08 0.01 -0.04 1.64 1.34 2bvlA1 LEU 28 HG -0.72 0.25 0.01 -0.04 1.64 1.15 2bvlA1 LEU 28 HD13 -0.64 -0.03 -0.08 -0.04 0.93 0.14 2bvlA1 LEU 28 HD23 -0.29 -0.01 -0.10 -0.04 0.89 0.46 2bvlA1 ASP 29 H -0.07 0.70 -0.00 -0.55 8.40 8.48 2bvlA1 ASP 29 HA -0.02 -0.01 0.51 -0.75 4.63 4.36 2bvlA1 ASP 29 HB2 -0.02 0.11 0.12 -0.04 2.71 2.88 2bvlA1 ASP 29 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 2bvlA1 ALA 30 H -0.01 0.55 -0.20 -0.55 8.40 8.20 2bvlA1 ALA 30 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2bvlA1 ALA 30 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2bvlA1 LEU 31 H 0.02 0.50 -0.25 -0.55 8.37 8.10 2bvlA1 LEU 31 HA 0.08 0.05 0.46 -0.75 4.35 4.18 2bvlA1 LEU 31 HB2 0.09 0.08 0.05 -0.04 1.64 1.82 2bvlA1 LEU 31 HB3 0.03 0.07 0.12 -0.04 1.64 1.81 2bvlA1 LEU 31 HG 0.24 -0.14 -0.28 -0.04 1.64 1.41 2bvlA1 LEU 31 HD13 0.27 0.07 -0.02 -0.04 0.93 1.22 2bvlA1 LEU 31 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.53 2bvlA1 GLU 32 H 0.05 0.48 -0.08 -0.55 8.60 8.51 2bvlA1 GLU 32 HA 0.18 -0.03 0.53 -0.75 4.29 4.21 2bvlA1 GLU 32 HB2 0.03 0.02 0.18 -0.04 2.09 2.29 2bvlA1 GLU 32 HB3 0.03 0.09 0.14 -0.04 1.99 2.21 2bvlA1 GLU 32 HG2 0.02 0.00 0.02 -0.04 2.34 2.33 2bvlA1 GLU 32 HG3 0.04 0.03 -0.03 -0.04 2.34 2.35 2bvlA1 GLU 33 H 0.04 0.60 -0.08 -0.55 8.60 8.62 2bvlA1 GLU 33 HA 0.02 -0.00 0.44 -0.75 4.29 4.00 2bvlA1 GLU 33 HB2 0.03 0.18 0.12 -0.04 2.09 2.38 2bvlA1 GLU 33 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.89 2bvlA1 GLU 33 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2bvlA1 GLU 33 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 2bvlA1 TYR 34 H 0.11 0.43 -0.31 -0.55 8.29 7.96 2bvlA1 TYR 34 HA -0.07 -0.01 0.39 -0.75 4.56 4.12 2bvlA1 TYR 34 HB2 -0.11 0.01 0.10 -0.04 3.06 3.02 2bvlA1 TYR 34 HB3 -0.24 0.19 0.17 -0.04 2.98 3.06 2bvlA1 TYR 34 HD2 -0.41 0.02 -0.02 -0.04 7.15 6.69 2bvlA1 TYR 34 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 2bvlA1 HIS 35 H 0.03 0.39 -0.27 -0.55 8.41 8.02 2bvlA1 HIS 35 HA -0.17 0.07 0.55 -0.75 4.63 4.33 2bvlA1 HIS 35 HB2 0.02 0.09 0.18 -0.04 3.26 3.51 2bvlA1 HIS 35 HB3 -0.01 -0.08 0.16 -0.04 3.20 3.23 2bvlA1 HIS 35 HD2 0.10 -0.11 -0.03 -0.04 6.97 6.89 2bvlA1 HIS 35 HE1 0.17 0.07 -0.02 -0.04 7.75 7.93 2bvlA1 ASN 36 H -0.01 0.43 -0.52 -0.55 8.53 7.88 2bvlA1 ASN 36 HA -0.00 0.10 0.83 -0.75 4.76 4.93 2bvlA1 ASN 36 HB2 0.00 0.15 0.15 -0.04 2.88 3.15 2bvlA1 ASN 36 HB3 -0.00 -0.08 0.21 -0.04 2.79 2.87 2bvlA1 ASN 36 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.88 2bvlA1 ASN 36 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2bvlA1 MET 37 H -0.14 0.33 -0.38 -0.55 8.47 7.73 2bvlA1 MET 37 HA -0.05 0.14 0.64 -0.75 4.52 4.50 2bvlA1 MET 37 HB2 -0.26 0.29 0.14 -0.04 2.15 2.28 2bvlA1 MET 37 HB3 -0.09 -0.12 0.15 -0.04 2.03 1.93 2bvlA1 MET 37 HG2 -0.03 -0.07 -0.08 -0.04 2.63 2.41 2bvlA1 MET 37 HG3 -0.06 0.33 -0.07 -0.04 2.56 2.72 2bvlA1 MET 37 HE3 0.02 0.01 -0.19 -0.04 2.10 1.90 2bvlA1 SER 38 H -0.05 0.17 -0.34 -0.55 8.46 7.69 2bvlA1 SER 38 HA -0.05 0.07 0.28 -0.75 4.49 4.03 2bvlA1 SER 38 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 2bvlA1 SER 38 HB3 -0.03 0.03 0.08 -0.04 3.93 3.98 2bvlA1 GLU 39 H -0.02 0.05 -0.30 -0.55 8.60 7.78 2bvlA1 GLU 39 HA -0.01 0.17 0.45 -0.75 4.29 4.15 2bvlA1 GLU 39 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.06 2bvlA1 GLU 39 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 2bvlA1 GLU 39 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 2bvlA1 GLU 39 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 2bvlA1 ASN 40 H -0.02 0.55 -0.26 -0.55 8.53 8.25 2bvlA1 ASN 40 HA 0.01 0.03 0.62 -0.75 4.76 4.66 2bvlA1 ASN 40 HB2 -0.02 0.19 0.08 -0.04 2.88 3.09 2bvlA1 ASN 40 HB3 0.01 -0.13 0.10 -0.04 2.79 2.73 2bvlA1 ASN 40 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2bvlA1 ASN 40 HD22 -0.03 0.11 0.03 -0.04 7.74 7.82 2bvlA1 THR 41 H 0.02 0.04 0.18 -0.55 8.28 7.97 2bvlA1 THR 41 HA 0.03 0.20 0.58 -0.75 4.39 4.45 2bvlA1 THR 41 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 2bvlA1 THR 41 HG23 0.03 0.05 0.11 -0.04 1.22 1.37 2bvlA1 VAL 42 H 0.04 0.23 0.20 -0.55 8.24 8.16 2bvlA1 VAL 42 HA 0.06 0.17 0.49 -0.75 4.13 4.10 2bvlA1 VAL 42 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 2bvlA1 VAL 42 HG13 0.07 0.01 -0.06 -0.04 0.97 0.94 2bvlA1 VAL 42 HG23 0.04 0.07 0.16 -0.04 0.95 1.18 2bvlA1 VAL 43 H 0.06 0.12 -0.11 -0.55 8.24 7.76 2bvlA1 VAL 43 HA 0.01 0.08 0.36 -0.75 4.13 3.83 2bvlA1 VAL 43 HB 0.08 -0.03 0.08 -0.04 2.12 2.20 2bvlA1 VAL 43 HG13 0.11 0.02 -0.10 -0.04 0.97 0.97 2bvlA1 VAL 43 HG23 0.10 0.02 0.03 -0.04 0.95 1.05 2bvlA1 GLU 44 H 0.05 0.05 -0.29 -0.55 8.60 7.87 2bvlA1 GLU 44 HA 0.05 0.06 0.47 -0.75 4.29 4.11 2bvlA1 GLU 44 HB2 0.04 -0.00 0.15 -0.04 2.09 2.23 2bvlA1 GLU 44 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 2bvlA1 GLU 44 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2bvlA1 GLU 44 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 2bvlA1 LYS 45 H 0.07 0.48 -0.19 -0.55 8.42 8.23 2bvlA1 LYS 45 HA 0.16 0.03 0.52 -0.75 4.32 4.27 2bvlA1 LYS 45 HB2 0.13 0.10 0.16 -0.04 1.87 2.23 2bvlA1 LYS 45 HB3 0.32 -0.03 0.05 -0.04 1.79 2.09 2bvlA1 LYS 45 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 2bvlA1 LYS 45 HG3 0.02 0.17 -0.04 -0.04 1.46 1.57 2bvlA1 LYS 45 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2bvlA1 LYS 45 HD3 -0.16 -0.02 -0.05 -0.04 1.68 1.40 2bvlA1 LYS 45 HE2 -0.04 0.12 -0.10 -0.04 2.99 2.94 2bvlA1 LYS 45 HE3 0.01 -0.04 -0.26 -0.04 2.99 2.66 2bvlA1 TYR 46 H 0.16 0.66 -0.01 -0.55 8.29 8.55 2bvlA1 TYR 46 HA 0.05 0.03 0.45 -0.75 4.56 4.34 2bvlA1 TYR 46 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.06 2bvlA1 TYR 46 HB3 -0.19 0.04 0.17 -0.04 2.98 2.96 2bvlA1 TYR 46 HD2 -0.25 0.00 -0.03 -0.04 7.15 6.84 2bvlA1 TYR 46 HE2 -0.09 0.10 0.01 -0.04 6.85 6.83 2bvlA1 LEU 47 H 0.03 0.61 -0.12 -0.55 8.37 8.34 2bvlA1 LEU 47 HA -0.19 0.01 0.40 -0.75 4.35 3.81 2bvlA1 LEU 47 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 2bvlA1 LEU 47 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2bvlA1 LEU 47 HG 0.07 0.10 0.08 -0.04 1.64 1.85 2bvlA1 LEU 47 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 2bvlA1 LEU 47 HD23 0.18 -0.01 0.00 -0.04 0.89 1.02 2bvlA1 LYS 48 H -0.02 0.40 -0.33 -0.55 8.42 7.91 2bvlA1 LYS 48 HA -0.05 -0.01 0.55 -0.75 4.32 4.06 2bvlA1 LYS 48 HB2 0.06 0.07 0.13 -0.04 1.87 2.10 2bvlA1 LYS 48 HB3 0.16 0.15 0.21 -0.04 1.79 2.28 2bvlA1 LYS 48 HG2 0.15 0.00 -0.04 -0.04 1.46 1.53 2bvlA1 LYS 48 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 2bvlA1 LYS 48 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 2bvlA1 LYS 48 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 2bvlA1 LYS 48 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 2bvlA1 LYS 48 HE3 0.04 0.06 -0.03 -0.04 2.99 3.02 2bvlA1 LEU 49 H -0.19 0.65 0.07 -0.55 8.37 8.36 2bvlA1 LEU 49 HA -0.46 -0.03 0.47 -0.75 4.35 3.59 2bvlA1 LEU 49 HB2 -0.22 0.15 0.19 -0.04 1.64 1.71 2bvlA1 LEU 49 HB3 -0.39 -0.04 0.05 -0.04 1.64 1.22 2bvlA1 LEU 49 HG -0.41 0.14 0.08 -0.04 1.64 1.42 2bvlA1 LEU 49 HD13 0.05 0.00 -0.07 -0.04 0.93 0.86 2bvlA1 LEU 49 HD23 -0.84 -0.02 0.02 -0.04 0.89 0.01 2bvlA1 LYS 50 H -0.48 0.64 -0.19 -0.55 8.42 7.84 2bvlA1 LYS 50 HA -0.75 0.03 0.46 -0.75 4.32 3.31 2bvlA1 LYS 50 HB2 -0.37 0.01 0.08 -0.04 1.87 1.55 2bvlA1 LYS 50 HB3 -0.25 0.12 0.16 -0.04 1.79 1.79 2bvlA1 LYS 50 HG2 -0.04 -0.04 -0.23 -0.04 1.46 1.12 2bvlA1 LYS 50 HG3 0.07 0.10 0.04 -0.04 1.46 1.63 2bvlA1 LYS 50 HD2 0.22 -0.02 -0.12 -0.04 1.69 1.73 2bvlA1 LYS 50 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.64 2bvlA1 LYS 50 HE2 0.07 -0.03 -0.08 -0.04 2.99 2.91 2bvlA1 LYS 50 HE3 0.14 0.14 -0.27 -0.04 2.99 2.96 2bvlA1 ASP 51 H -0.20 0.48 -0.14 -0.55 8.40 7.99 2bvlA1 ASP 51 HA -0.10 0.01 0.55 -0.75 4.63 4.34 2bvlA1 ASP 51 HB2 -0.07 0.10 0.18 -0.04 2.71 2.88 2bvlA1 ASP 51 HB3 -0.08 0.07 0.14 -0.04 2.70 2.79 2bvlA1 ILE 52 H -0.21 0.75 -0.01 -0.55 8.25 8.23 2bvlA1 ILE 52 HA -0.05 -0.05 0.45 -0.75 4.18 3.77 2bvlA1 ILE 52 HB -0.29 0.14 0.19 -0.04 1.89 1.88 2bvlA1 ILE 52 HG12 0.01 -0.08 -0.14 -0.04 1.49 1.24 2bvlA1 ILE 52 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.09 2bvlA1 ILE 52 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.76 2bvlA1 ILE 52 HD13 -0.14 0.03 -0.18 -0.04 0.88 0.55 2bvlA1 ASN 53 H -0.48 0.72 -0.18 -0.55 8.53 8.05 2bvlA1 ASN 53 HA -0.24 -0.04 0.45 -0.75 4.76 4.17 2bvlA1 ASN 53 HB2 -1.11 0.02 0.10 -0.04 2.88 1.85 2bvlA1 ASN 53 HB3 -0.57 0.20 0.20 -0.04 2.79 2.58 2bvlA1 ASN 53 HD21 0.15 -0.03 -0.07 -0.04 7.03 7.04 2bvlA1 ASN 53 HD22 0.06 0.12 -0.07 -0.04 7.74 7.81 2bvlA1 SER 54 H -0.16 0.64 0.01 -0.55 8.46 8.41 2bvlA1 SER 54 HA -0.02 -0.00 0.55 -0.75 4.49 4.27 2bvlA1 SER 54 HB2 -0.02 0.06 0.17 -0.04 3.95 4.11 2bvlA1 SER 54 HB3 -0.05 0.10 0.25 -0.04 3.93 4.18 2bvlA1 LEU 55 H -0.04 0.69 -0.14 -0.55 8.37 8.34 2bvlA1 LEU 55 HA 0.01 -0.03 0.46 -0.75 4.35 4.03 2bvlA1 LEU 55 HB2 0.01 0.16 0.11 -0.04 1.64 1.88 2bvlA1 LEU 55 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 2bvlA1 LEU 55 HG -0.02 0.13 0.03 -0.04 1.64 1.74 2bvlA1 LEU 55 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.69 2bvlA1 LEU 55 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 2bvlA1 THR 56 H 0.01 0.48 -0.29 -0.55 8.28 7.94 2bvlA1 THR 56 HA 0.11 -0.01 0.53 -0.75 4.39 4.26 2bvlA1 THR 56 HB 0.03 0.16 0.18 -0.04 4.32 4.65 2bvlA1 THR 56 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.25 2bvlA1 ASP 57 H 0.01 0.60 0.01 -0.55 8.40 8.47 2bvlA1 ASP 57 HA 0.03 0.01 0.48 -0.75 4.63 4.39 2bvlA1 ASP 57 HB2 0.01 0.15 0.20 -0.04 2.71 3.03 2bvlA1 ASP 57 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 2bvlA1 ILE 58 H 0.02 0.54 -0.15 -0.55 8.25 8.11 2bvlA1 ILE 58 HA 0.00 0.02 0.40 -0.75 4.18 3.85 2bvlA1 ILE 58 HB 0.03 0.15 0.14 -0.04 1.89 2.17 2bvlA1 ILE 58 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2bvlA1 ILE 58 HG13 0.01 0.20 0.10 -0.04 1.21 1.48 2bvlA1 ILE 58 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 2bvlA1 ILE 58 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 2bvlA1 CYS 59 H 0.06 0.50 -0.27 -0.55 8.50 8.25 2bvlA1 CYS 59 HA 0.13 -0.09 0.31 -0.75 4.58 4.18 2bvlA1 CYS 59 HB2 0.13 0.20 0.03 -0.04 2.97 3.30 2bvlA1 CYS 59 HB3 0.11 0.16 0.08 -0.04 2.97 3.29 2bvlA1 ILE 60 H 0.06 0.50 -0.24 -0.55 8.25 8.01 2bvlA1 ILE 60 HA 0.06 0.00 0.33 -0.75 4.18 3.81 2bvlA1 ILE 60 HB 0.03 0.13 0.16 -0.04 1.89 2.17 2bvlA1 ILE 60 HG12 0.04 -0.11 -0.00 -0.04 1.49 1.38 2bvlA1 ILE 60 HG13 0.06 0.11 0.03 -0.04 1.21 1.36 2bvlA1 ILE 60 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bvlA1 ILE 60 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 2bvlA1 ASP 61 H 0.01 0.56 -0.12 -0.55 8.40 8.30 2bvlA1 ASP 61 HA -0.01 0.04 0.43 -0.75 4.63 4.34 2bvlA1 ASP 61 HB2 -0.01 0.06 0.09 -0.04 2.71 2.80 2bvlA1 ASP 61 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 2bvlA1 THR 62 H -0.06 0.53 -0.20 -0.55 8.28 7.99 2bvlA1 THR 62 HA -0.22 0.02 0.47 -0.75 4.39 3.90 2bvlA1 THR 62 HB -0.38 0.01 0.11 -0.04 4.32 4.02 2bvlA1 THR 62 HG23 -0.64 -0.05 0.01 -0.04 1.22 0.50 2bvlA1 TYR 63 H 0.01 0.53 -0.27 -0.55 8.29 8.01 2bvlA1 TYR 63 HA -0.00 0.11 0.92 -0.75 4.56 4.84 2bvlA1 TYR 63 HB2 -0.02 0.05 0.22 -0.04 3.06 3.27 2bvlA1 TYR 63 HB3 -0.02 -0.10 0.11 -0.04 2.98 2.93 2bvlA1 TYR 63 HD2 0.00 0.10 0.04 -0.04 7.15 7.25 2bvlA1 TYR 63 HE2 0.02 -0.08 0.01 -0.04 6.85 6.75 2bvlA1 LYS 64 H 0.03 0.20 0.00 -0.55 8.42 8.10 2bvlA1 LYS 64 HA 0.03 0.29 0.36 -0.75 4.32 4.24 2bvlA1 LYS 64 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2bvlA1 LYS 64 HB3 0.00 0.12 0.09 -0.04 1.79 1.96 2bvlA1 LYS 64 HG2 -0.01 0.11 0.06 -0.04 1.46 1.58 2bvlA1 LYS 64 HG3 0.02 -0.15 0.11 -0.04 1.46 1.39 2bvlA1 LYS 64 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 2bvlA1 LYS 64 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2bvlA1 LYS 64 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2bvlA1 LYS 64 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2bvlA1 LYS 65 H 0.05 0.04 -0.14 -0.55 8.42 7.82 2bvlA1 LYS 65 HA 0.02 0.24 0.83 -0.75 4.32 4.65 2bvlA1 LYS 65 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 2bvlA1 LYS 65 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 2bvlA1 LYS 65 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 2bvlA1 LYS 65 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.38 2bvlA1 LYS 65 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2bvlA1 LYS 65 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2bvlA1 LYS 65 HE2 0.05 0.00 0.01 -0.04 2.99 3.02 2bvlA1 LYS 65 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 2bvlA1 SER 66 H 0.05 0.36 -0.37 -0.55 8.46 7.96 2bvlA1 SER 66 HA -0.02 0.04 0.35 -0.75 4.49 4.10 2bvlA1 SER 66 HB2 0.04 0.04 0.13 -0.04 3.95 4.11 2bvlA1 SER 66 HB3 0.01 0.13 0.16 -0.04 3.93 4.19 2bvlA1 GLY 67 H -0.05 0.18 0.20 -0.55 8.43 8.22 2bvlA1 GLY 67 HA2 -0.03 0.10 0.50 -0.51 4.01 4.07 2bvlA1 GLY 67 HA3 -0.05 0.07 0.38 -0.51 4.01 3.90 2bvlA1 ARG 68 H -0.09 -0.04 -0.65 -0.55 8.46 7.12 2bvlA1 ARG 68 HA -0.12 0.28 0.54 -0.75 4.34 4.28 2bvlA1 ARG 68 HB2 -0.18 -0.02 -0.02 -0.04 1.90 1.64 2bvlA1 ARG 68 HB3 -0.30 -0.02 0.05 -0.04 1.80 1.50 2bvlA1 ARG 68 HG2 -0.26 0.29 -0.06 -0.04 1.67 1.59 2bvlA1 ARG 68 HG3 -0.25 -0.12 -0.01 -0.04 1.67 1.25 2bvlA1 ARG 68 HD2 -0.80 -0.09 -0.00 -0.04 3.22 2.29 2bvlA1 ARG 68 HD3 -1.10 0.10 0.00 -0.04 3.22 2.19 2bvlA1 ASN 69 H -0.04 0.48 -0.17 -0.55 8.53 8.25 2bvlA1 ASN 69 HA -0.01 0.02 0.18 -0.75 4.76 4.20 2bvlA1 ASN 69 HB2 -0.00 0.13 0.11 -0.04 2.88 3.07 2bvlA1 ASN 69 HB3 0.01 -0.01 0.01 -0.04 2.79 2.75 2bvlA1 ASN 69 HD21 0.04 0.36 0.23 -0.04 7.03 7.63 2bvlA1 ASN 69 HD22 0.02 0.07 0.08 -0.04 7.74 7.87 2bvlA1 LYS 70 H -0.02 0.22 -0.13 -0.55 8.42 7.94 2bvlA1 LYS 70 HA -0.01 0.05 0.46 -0.75 4.32 4.07 2bvlA1 LYS 70 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 2bvlA1 LYS 70 HB3 -0.01 0.08 0.04 -0.04 1.79 1.85 2bvlA1 LYS 70 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2bvlA1 LYS 70 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2bvlA1 LYS 70 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2bvlA1 LYS 70 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2bvlA1 LYS 70 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2bvlA1 LYS 70 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2bvlA1 ALA 71 H -0.02 0.25 -0.28 -0.55 8.40 7.81 2bvlA1 ALA 71 HA -0.00 0.02 0.43 -0.75 4.34 4.04 2bvlA1 ALA 71 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 2bvlA1 LEU 72 H 0.00 0.44 -0.11 -0.55 8.37 8.16 2bvlA1 LEU 72 HA 0.14 0.02 0.48 -0.75 4.35 4.24 2bvlA1 LEU 72 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 2bvlA1 LEU 72 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 2bvlA1 LEU 72 HG -0.03 0.19 -0.06 -0.04 1.64 1.69 2bvlA1 LEU 72 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2bvlA1 LEU 72 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2bvlA1 LYS 73 H 0.01 0.70 -0.11 -0.55 8.42 8.46 2bvlA1 LYS 73 HA 0.01 0.03 0.50 -0.75 4.32 4.10 2bvlA1 LYS 73 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 2bvlA1 LYS 73 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 2bvlA1 LYS 73 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 2bvlA1 LYS 73 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2bvlA1 LYS 73 HD2 0.00 0.09 -0.18 -0.04 1.69 1.56 2bvlA1 LYS 73 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2bvlA1 LYS 73 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2bvlA1 LYS 73 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2bvlA1 LYS 74 H -0.04 0.51 -0.07 -0.55 8.42 8.27 2bvlA1 LYS 74 HA -0.19 0.01 0.54 -0.75 4.32 3.93 2bvlA1 LYS 74 HB2 -0.08 0.09 0.16 -0.04 1.87 2.00 2bvlA1 LYS 74 HB3 -0.11 0.14 0.15 -0.04 1.79 1.92 2bvlA1 LYS 74 HG2 -0.10 0.00 -0.01 -0.04 1.46 1.32 2bvlA1 LYS 74 HG3 -0.72 -0.06 -0.05 -0.04 1.46 0.59 2bvlA1 LYS 74 HD2 -0.09 0.01 0.06 -0.04 1.69 1.63 2bvlA1 LYS 74 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2bvlA1 LYS 74 HE2 0.04 0.00 0.00 -0.04 2.99 3.00 2bvlA1 LYS 74 HE3 -0.18 -0.05 0.06 -0.04 2.99 2.77 2bvlA1 PHE 75 H 0.06 0.63 -0.20 -0.55 8.34 8.27 2bvlA1 PHE 75 HA -0.12 -0.05 0.42 -0.75 4.62 4.12 2bvlA1 PHE 75 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 2bvlA1 PHE 75 HB3 -0.01 0.19 0.19 -0.04 3.06 3.40 2bvlA1 PHE 75 HD2 0.14 -0.00 0.00 -0.04 7.28 7.38 2bvlA1 PHE 75 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2bvlA1 PHE 75 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 2bvlA1 LYS 76 H -0.03 0.45 -0.24 -0.55 8.42 8.06 2bvlA1 LYS 76 HA -0.24 0.01 0.51 -0.75 4.32 3.85 2bvlA1 LYS 76 HB2 -0.03 0.20 0.16 -0.04 1.87 2.17 2bvlA1 LYS 76 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 2bvlA1 LYS 76 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 2bvlA1 LYS 76 HG3 0.01 0.16 0.08 -0.04 1.46 1.67 2bvlA1 LYS 76 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 2bvlA1 LYS 76 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2bvlA1 LYS 76 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2bvlA1 LYS 76 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2bvlA1 GLU 77 H -0.13 0.44 -0.21 -0.55 8.60 8.15 2bvlA1 GLU 77 HA 0.01 0.03 0.58 -0.75 4.29 4.16 2bvlA1 GLU 77 HB2 -0.18 0.20 0.19 -0.04 2.09 2.26 2bvlA1 GLU 77 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 2bvlA1 GLU 77 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 2bvlA1 GLU 77 HG3 -0.07 0.23 0.13 -0.04 2.34 2.59 2bvlA1 TYR 78 H -0.15 0.42 -0.12 -0.55 8.29 7.89 2bvlA1 TYR 78 HA 0.02 0.01 0.45 -0.75 4.56 4.28 2bvlA1 TYR 78 HB2 -0.01 0.27 0.20 -0.04 3.06 3.48 2bvlA1 TYR 78 HB3 0.06 -0.10 0.04 -0.04 2.98 2.94 2bvlA1 TYR 78 HD2 0.18 -0.03 -0.02 -0.04 7.15 7.23 2bvlA1 TYR 78 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.83 2bvlA1 LEU 79 H -0.15 0.45 -0.15 -0.55 8.37 7.98 2bvlA1 LEU 79 HA -0.11 -0.01 0.49 -0.75 4.35 3.97 2bvlA1 LEU 79 HB2 -0.07 0.18 0.16 -0.04 1.64 1.87 2bvlA1 LEU 79 HB3 -0.21 -0.02 0.03 -0.04 1.64 1.40 2bvlA1 LEU 79 HG -0.89 0.23 0.06 -0.04 1.64 0.99 2bvlA1 LEU 79 HD13 -0.58 -0.01 -0.08 -0.04 0.93 0.22 2bvlA1 LEU 79 HD23 -0.52 -0.02 -0.01 -0.04 0.89 0.29 2bvlA1 VAL 80 H 0.11 0.41 -0.17 -0.55 8.24 8.04 2bvlA1 VAL 80 HA 0.07 0.05 0.51 -0.75 4.13 4.01 2bvlA1 VAL 80 HB 0.06 0.10 0.21 -0.04 2.12 2.45 2bvlA1 VAL 80 HG13 0.01 -0.04 0.00 -0.04 0.97 0.91 2bvlA1 VAL 80 HG23 0.06 0.12 0.17 -0.04 0.95 1.26 2bvlA1 THR 81 H 0.09 0.55 -0.03 -0.55 8.28 8.34 2bvlA1 THR 81 HA 0.05 -0.03 0.44 -0.75 4.39 4.10 2bvlA1 THR 81 HB 0.11 0.14 0.15 -0.04 4.32 4.68 2bvlA1 THR 81 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 2bvlA1 GLU 82 H 0.07 0.55 -0.25 -0.55 8.60 8.42 2bvlA1 GLU 82 HA 0.07 0.02 0.55 -0.75 4.29 4.18 2bvlA1 GLU 82 HB2 0.04 0.01 0.13 -0.04 2.09 2.24 2bvlA1 GLU 82 HB3 0.00 0.18 0.19 -0.04 1.99 2.32 2bvlA1 GLU 82 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.22 2bvlA1 GLU 82 HG3 0.09 -0.03 -0.12 -0.04 2.34 2.24 2bvlA1 VAL 83 H 0.11 0.50 -0.07 -0.55 8.24 8.23 2bvlA1 VAL 83 HA 0.16 -0.02 0.51 -0.75 4.13 4.02 2bvlA1 VAL 83 HB 0.06 0.15 0.20 -0.04 2.12 2.49 2bvlA1 VAL 83 HG13 0.12 -0.03 -0.07 -0.04 0.97 0.95 2bvlA1 VAL 83 HG23 0.26 0.07 0.08 -0.04 0.95 1.32 2bvlA1 LEU 84 H 0.04 0.48 -0.18 -0.55 8.37 8.16 2bvlA1 LEU 84 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 2bvlA1 LEU 84 HB2 -0.01 0.13 0.17 -0.04 1.64 1.89 2bvlA1 LEU 84 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 2bvlA1 LEU 84 HG -0.01 0.09 0.05 -0.04 1.64 1.73 2bvlA1 LEU 84 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2bvlA1 LEU 84 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.64 2bvlA1 GLU 85 H 0.04 0.64 0.02 -0.55 8.60 8.75 2bvlA1 GLU 85 HA 0.02 0.01 0.50 -0.75 4.29 4.07 2bvlA1 GLU 85 HB2 0.06 0.05 0.24 -0.04 2.09 2.41 2bvlA1 GLU 85 HB3 0.06 -0.03 -0.06 -0.04 1.99 1.92 2bvlA1 GLU 85 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 2bvlA1 GLU 85 HG3 0.04 0.20 -0.01 -0.04 2.34 2.54 2bvlA1 LEU 86 H 0.08 0.79 -0.04 -0.55 8.37 8.66 2bvlA1 LEU 86 HA 0.07 -0.00 0.41 -0.75 4.35 4.08 2bvlA1 LEU 86 HB2 0.11 0.17 0.24 -0.04 1.64 2.13 2bvlA1 LEU 86 HB3 0.10 -0.12 -0.02 -0.04 1.64 1.57 2bvlA1 LEU 86 HG 0.18 0.12 0.03 -0.04 1.64 1.92 2bvlA1 LEU 86 HD13 0.21 -0.02 -0.08 -0.04 0.93 1.00 2bvlA1 LEU 86 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 2bvlA1 LYS 87 H 0.04 0.71 -0.13 -0.55 8.42 8.49 2bvlA1 LYS 87 HA 0.04 -0.14 0.41 -0.75 4.32 3.88 2bvlA1 LYS 87 HB2 0.02 0.12 0.13 -0.04 1.87 2.10 2bvlA1 LYS 87 HB3 -0.04 0.16 0.15 -0.04 1.79 2.01 2bvlA1 LYS 87 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.38 2bvlA1 LYS 87 HG3 0.06 -0.18 0.03 -0.04 1.46 1.33 2bvlA1 LYS 87 HD2 0.04 -0.09 -0.07 -0.04 1.69 1.53 2bvlA1 LYS 87 HD3 -0.04 -0.00 -0.07 -0.04 1.68 1.53 2bvlA1 LYS 87 HE2 -0.67 -0.04 -0.07 -0.04 2.99 2.17 2bvlA1 LYS 87 HE3 -0.20 0.07 0.01 -0.04 2.99 2.83 2bvlA1 ASN 88 H 0.00 0.55 -0.20 -0.55 8.53 8.34 2bvlA1 ASN 88 HA -0.01 0.04 0.45 -0.75 4.76 4.49 2bvlA1 ASN 88 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 2bvlA1 ASN 88 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.78 2bvlA1 ASN 88 HD21 -0.09 -0.08 0.01 -0.04 7.03 6.83 2bvlA1 ASN 88 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 2bvlA1 ASN 89 H 0.02 0.34 -0.30 -0.55 8.53 8.04 2bvlA1 ASN 89 HA 0.02 0.17 0.94 -0.75 4.76 5.13 2bvlA1 ASN 89 HB2 0.03 0.18 0.05 -0.04 2.88 3.10 2bvlA1 ASN 89 HB3 0.02 -0.07 0.09 -0.04 2.79 2.80 2bvlA1 ASN 89 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.88 2bvlA1 ASN 89 HD22 0.02 0.30 0.04 -0.04 7.74 8.06 2bvlA1 ASN 90 H 0.03 0.25 -0.16 -0.55 8.53 8.10 2bvlA1 ASN 90 HA 0.02 0.20 0.96 -0.75 4.76 5.19 2bvlA1 ASN 90 HB2 0.04 0.00 0.24 -0.04 2.88 3.11 2bvlA1 ASN 90 HB3 0.03 -0.05 0.15 -0.04 2.79 2.88 2bvlA1 ASN 90 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.97 2bvlA1 ASN 90 HD22 0.05 0.45 0.21 -0.04 7.74 8.41 2bvlA1 LEU 91 H 0.02 0.20 -0.12 -0.55 8.37 7.93 2bvlA1 LEU 91 HA 0.03 0.09 0.22 -0.75 4.35 3.94 2bvlA1 LEU 91 HB2 0.02 0.01 -0.02 -0.04 1.64 1.62 2bvlA1 LEU 91 HB3 0.03 -0.03 -0.20 -0.04 1.64 1.40 2bvlA1 LEU 91 HG 0.03 -0.05 -0.31 -0.04 1.64 1.27 2bvlA1 LEU 91 HD13 0.02 -0.02 -0.32 -0.04 0.93 0.57 2bvlA1 LEU 91 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2bvlA1 THR 92 H 0.04 0.59 0.39 -0.55 8.28 8.75 2bvlA1 THR 92 HA 0.03 0.20 0.93 -0.75 4.39 4.79 2bvlA1 THR 92 HB 0.03 0.01 0.17 -0.04 4.32 4.49 2bvlA1 THR 92 HG23 0.03 0.01 -0.05 -0.04 1.22 1.18 2bvlA1 PRO 93 HA 0.03 0.15 0.49 -0.51 4.44 4.60 2bvlA1 PRO 93 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.22 2bvlA1 PRO 93 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2bvlA1 PRO 93 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2bvlA1 PRO 93 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2bvlA1 PRO 93 HD2 0.02 0.07 0.21 -0.04 3.68 3.95 2bvlA1 PRO 93 HD3 0.02 0.16 0.25 -0.04 3.65 4.04 2bvlA1 VAL 94 H 0.04 0.66 0.31 -0.55 8.24 8.70 2bvlA1 VAL 94 HA 0.04 -0.01 0.79 -0.75 4.13 4.21 2bvlA1 VAL 94 HB 0.08 0.01 -0.02 -0.04 2.12 2.15 2bvlA1 VAL 94 HG13 0.08 0.06 -0.13 -0.04 0.97 0.94 2bvlA1 VAL 94 HG23 0.07 -0.03 -0.25 -0.04 0.95 0.69 2bvlA1 GLU 95 H 0.03 0.05 0.19 -0.55 8.60 8.32 2bvlA1 GLU 95 HA -0.03 0.02 0.39 -0.75 4.29 3.91 2bvlA1 GLU 95 HB2 0.03 -0.01 -0.04 -0.04 2.09 2.03 2bvlA1 GLU 95 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 2bvlA1 GLU 95 HG2 0.02 0.16 0.12 -0.04 2.34 2.61 2bvlA1 GLU 95 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 2bvlA1 LYS 96 H -0.15 0.11 0.16 -0.55 8.42 7.98 2bvlA1 LYS 96 HA -0.51 0.12 0.42 -0.75 4.32 3.59 2bvlA1 LYS 96 HB2 -0.35 -0.03 0.35 -0.04 1.87 1.80 2bvlA1 LYS 96 HB3 -1.17 0.03 0.19 -0.04 1.79 0.79 2bvlA1 LYS 96 HG2 -0.24 -0.00 0.14 -0.04 1.46 1.31 2bvlA1 LYS 96 HG3 -0.25 -0.01 0.12 -0.04 1.46 1.28 2bvlA1 LYS 96 HD2 -0.87 -0.02 -0.05 -0.04 1.69 0.71 2bvlA1 LYS 96 HD3 -0.33 0.06 0.03 -0.04 1.68 1.41 2bvlA1 LYS 96 HE2 -0.09 -0.03 0.02 -0.04 2.99 2.85 2bvlA1 LYS 96 HE3 -0.14 -0.00 0.02 -0.04 2.99 2.83 2bvlA1 ASN 97 H -0.02 0.59 0.18 -0.55 8.53 8.73 2bvlA1 ASN 97 HA -0.05 0.34 1.05 -0.75 4.76 5.35 2bvlA1 ASN 97 HB2 -0.19 0.17 0.15 -0.04 2.88 2.96 2bvlA1 ASN 97 HB3 -0.41 -0.04 -0.09 -0.04 2.79 2.21 2bvlA1 ASN 97 HD21 0.02 -0.07 -0.10 -0.04 7.03 6.84 2bvlA1 ASN 97 HD22 0.05 0.32 -0.16 -0.04 7.74 7.91 2bvlA1 LEU 98 H -0.04 0.66 0.28 -0.55 8.37 8.72 2bvlA1 LEU 98 HA -0.34 0.28 1.02 -0.75 4.35 4.56 2bvlA1 LEU 98 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 2bvlA1 LEU 98 HB3 -0.45 -0.01 -0.01 -0.04 1.64 1.13 2bvlA1 LEU 98 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 2bvlA1 LEU 98 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.66 2bvlA1 LEU 98 HD23 -0.43 0.02 -0.03 -0.04 0.89 0.41 2bvlA1 HIS 99 H -0.33 0.70 0.31 -0.55 8.41 8.55 2bvlA1 HIS 99 HA 0.07 0.17 1.01 -0.75 4.63 5.13 2bvlA1 HIS 99 HB2 0.14 -0.09 0.08 -0.04 3.26 3.35 2bvlA1 HIS 99 HB3 0.34 -0.05 -0.06 -0.04 3.20 3.39 2bvlA1 HIS 99 HD2 0.07 -0.09 -0.50 -0.04 6.97 6.41 2bvlA1 HIS 99 HE1 0.06 0.00 -0.15 -0.04 7.75 7.61 2bvlA1 PHE 100 H 0.30 0.92 0.43 -0.55 8.34 9.44 2bvlA1 PHE 100 HA -0.17 0.31 0.92 -0.75 4.62 4.92 2bvlA1 PHE 100 HB2 0.05 0.03 0.15 -0.04 3.15 3.33 2bvlA1 PHE 100 HB3 0.05 -0.09 0.08 -0.04 3.06 3.06 2bvlA1 PHE 100 HD2 -0.10 0.03 -0.19 -0.04 7.28 6.98 2bvlA1 PHE 100 HE2 -0.25 0.05 -0.15 -0.04 7.38 7.00 2bvlA1 PHE 100 HZ -0.88 0.02 -0.08 -0.04 7.32 6.33 2bvlA1 VAL 101 H 0.37 0.25 0.21 -0.55 8.24 8.52 2bvlA1 VAL 101 HA 0.43 0.18 0.87 -0.75 4.13 4.86 2bvlA1 VAL 101 HB 0.38 -0.02 0.10 -0.04 2.12 2.53 2bvlA1 VAL 101 HG13 0.17 -0.04 -0.12 -0.04 0.97 0.94 2bvlA1 VAL 101 HG23 0.29 0.01 -0.19 -0.04 0.95 1.01 2bvlA1 TRP 102 H 0.42 0.86 0.11 -0.55 7.97 8.81 2bvlA1 TRP 102 HA 0.16 0.03 0.45 -0.75 4.62 4.51 2bvlA1 TRP 102 HB2 0.13 0.04 -0.02 -0.04 3.23 3.34 2bvlA1 TRP 102 HB3 0.14 0.03 0.09 -0.04 3.23 3.46 2bvlA1 TRP 102 HD1 0.12 0.01 -0.17 -0.04 7.22 7.14 2bvlA1 TRP 102 HE1 0.09 0.16 -0.73 -0.04 10.20 9.68 2bvlA1 TRP 102 HE3 0.11 0.10 0.16 -0.04 7.59 7.92 2bvlA1 TRP 102 HZ2 0.07 0.05 -0.07 -0.04 7.44 7.45 2bvlA1 TRP 102 HZ3 0.09 -0.05 0.02 -0.04 7.13 7.15 2bvlA1 TRP 102 HH2 0.07 0.01 -0.01 -0.04 7.19 7.22 2bvlA1 ILE 103 H -0.43 0.20 0.08 -0.55 8.25 7.55 2bvlA1 ILE 103 HA 0.02 0.07 0.93 -0.75 4.18 4.45 2bvlA1 ILE 103 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 2bvlA1 ILE 103 HG12 -0.12 -0.02 0.02 -0.04 1.49 1.33 2bvlA1 ILE 103 HG13 -0.17 0.02 -0.14 -0.04 1.21 0.88 2bvlA1 ILE 103 HG23 0.18 -0.03 -0.26 -0.04 0.93 0.79 2bvlA1 ILE 103 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 2bvlA1 GLY 104 H -0.03 0.11 0.16 -0.55 8.43 8.12 2bvlA1 GLY 104 HA2 -0.04 0.18 0.44 -0.51 4.01 4.07 2bvlA1 GLY 104 HA3 -0.13 0.14 0.51 -0.51 4.01 4.02 2bvlA1 GLY 105 H 0.15 0.21 -0.12 -0.55 8.43 8.13 2bvlA1 GLY 105 HA2 0.40 0.30 0.50 -0.51 4.01 4.70 2bvlA1 GLY 105 HA3 0.30 0.09 0.40 -0.51 4.01 4.29 2bvlA1 GLN 106 H 0.30 0.14 0.14 -0.55 8.47 8.51 2bvlA1 GLN 106 HA 0.01 0.03 0.51 -0.75 4.36 4.15 2bvlA1 GLN 106 HB2 -0.51 0.00 0.12 -0.04 2.15 1.72 2bvlA1 GLN 106 HB3 0.08 -0.03 0.14 -0.04 2.02 2.16 2bvlA1 GLN 106 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.22 2bvlA1 GLN 106 HG3 -0.01 0.09 -0.56 -0.04 2.39 1.86 2bvlA1 GLN 106 HE21 -0.15 0.04 -0.11 -0.04 6.97 6.71 2bvlA1 GLN 106 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.46 2bvlA1 ILE 107 H 0.05 0.14 0.18 -0.55 8.25 8.07 2bvlA1 ILE 107 HA -0.66 0.05 0.60 -0.75 4.18 3.42 2bvlA1 ILE 107 HB -0.10 0.04 0.07 -0.04 1.89 1.86 2bvlA1 ILE 107 HG12 -0.37 0.14 -0.13 -0.04 1.49 1.09 2bvlA1 ILE 107 HG13 -1.01 -0.11 0.07 -0.04 1.21 0.12 2bvlA1 ILE 107 HG23 -0.10 0.01 -0.04 -0.04 0.93 0.76 2bvlA1 ILE 107 HD13 -0.18 0.02 -0.08 -0.04 0.88 0.60 2bvlA1 ASN 108 H -0.48 0.08 0.14 -0.55 8.53 7.72 2bvlA1 ASN 108 HA -0.12 0.26 0.74 -0.75 4.76 4.89 2bvlA1 ASN 108 HB2 -0.09 -0.02 0.16 -0.04 2.88 2.89 2bvlA1 ASN 108 HB3 -0.09 0.11 0.05 -0.04 2.79 2.82 2bvlA1 ASN 108 HD21 -0.13 0.03 -0.01 -0.04 7.03 6.88 2bvlA1 ASN 108 HD22 -0.07 0.09 0.02 -0.04 7.74 7.73 2bvlA1 ASP 109 H -0.08 0.19 0.16 -0.55 8.40 8.12 2bvlA1 ASP 109 HA -0.09 0.15 0.41 -0.75 4.63 4.35 2bvlA1 ASP 109 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 2bvlA1 ASP 109 HB3 -0.03 0.08 -0.01 -0.04 2.70 2.70 2bvlA1 THR 110 H -0.09 0.07 -0.09 -0.55 8.28 7.63 2bvlA1 THR 110 HA 0.02 0.16 0.47 -0.75 4.39 4.28 2bvlA1 THR 110 HB -0.12 -0.06 0.04 -0.04 4.32 4.14 2bvlA1 THR 110 HG23 -0.10 0.02 -0.11 -0.04 1.22 1.00 2bvlA1 ALA 111 H -0.25 0.05 -0.30 -0.55 8.40 7.36 2bvlA1 ALA 111 HA -0.28 0.16 0.51 -0.75 4.34 3.99 2bvlA1 ALA 111 HB3 -0.45 0.03 0.07 -0.04 1.41 1.02 2bvlA1 ILE 112 H -0.15 0.27 -0.27 -0.55 8.25 7.56 2bvlA1 ILE 112 HA -0.14 0.06 0.44 -0.75 4.18 3.78 2bvlA1 ILE 112 HB -0.10 0.02 0.16 -0.04 1.89 1.93 2bvlA1 ILE 112 HG12 -0.11 0.05 0.00 -0.04 1.49 1.39 2bvlA1 ILE 112 HG13 -0.16 -0.09 -0.08 -0.04 1.21 0.84 2bvlA1 ILE 112 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.71 2bvlA1 ILE 112 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.62 2bvlA1 ASN 113 H -0.01 0.61 0.00 -0.55 8.53 8.58 2bvlA1 ASN 113 HA 0.01 0.05 0.46 -0.75 4.76 4.52 2bvlA1 ASN 113 HB2 0.12 0.03 0.17 -0.04 2.88 3.16 2bvlA1 ASN 113 HB3 0.10 0.01 0.02 -0.04 2.79 2.87 2bvlA1 ASN 113 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.91 2bvlA1 ASN 113 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 2bvlA1 TYR 114 H 0.26 0.44 -0.21 -0.55 8.29 8.23 2bvlA1 TYR 114 HA 0.00 -0.00 0.52 -0.75 4.56 4.33 2bvlA1 TYR 114 HB2 0.00 0.11 0.24 -0.04 3.06 3.37 2bvlA1 TYR 114 HB3 0.13 0.11 -0.04 -0.04 2.98 3.14 2bvlA1 TYR 114 HD2 0.10 0.08 -0.22 -0.04 7.15 7.07 2bvlA1 TYR 114 HE2 0.15 0.03 -0.03 -0.04 6.85 6.95 2bvlA1 ILE 115 H -0.02 0.45 -0.11 -0.55 8.25 8.02 2bvlA1 ILE 115 HA -0.16 0.01 0.36 -0.75 4.18 3.64 2bvlA1 ILE 115 HB -0.23 0.12 0.22 -0.04 1.89 1.96 2bvlA1 ILE 115 HG12 -1.88 -0.05 0.01 -0.04 1.49 -0.48 2bvlA1 ILE 115 HG13 -0.44 0.10 0.12 -0.04 1.21 0.95 2bvlA1 ILE 115 HG23 -0.40 -0.01 -0.14 -0.04 0.93 0.34 2bvlA1 ILE 115 HD13 -0.32 -0.04 -0.08 -0.04 0.88 0.39 2bvlA1 ASN 116 H -0.04 0.65 -0.09 -0.55 8.53 8.50 2bvlA1 ASN 116 HA -0.03 -0.02 0.44 -0.75 4.76 4.40 2bvlA1 ASN 116 HB2 -0.04 0.12 0.10 -0.04 2.88 3.02 2bvlA1 ASN 116 HB3 -0.05 -0.04 0.06 -0.04 2.79 2.71 2bvlA1 ASN 116 HD21 -0.04 -0.05 -0.07 -0.04 7.03 6.82 2bvlA1 ASN 116 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.61 2bvlA1 GLN 117 H -0.08 0.44 -0.40 -0.55 8.47 7.89 2bvlA1 GLN 117 HA -0.24 0.03 0.47 -0.75 4.36 3.86 2bvlA1 GLN 117 HB2 -0.60 0.06 0.13 -0.04 2.15 1.70 2bvlA1 GLN 117 HB3 -0.75 -0.06 0.06 -0.04 2.02 1.23 2bvlA1 GLN 117 HG2 -0.17 0.34 0.22 -0.04 2.40 2.76 2bvlA1 GLN 117 HG3 -0.30 -0.13 0.02 -0.04 2.39 1.95 2bvlA1 GLN 117 HE21 -0.05 0.05 -0.01 -0.04 6.97 6.92 2bvlA1 GLN 117 HE22 -0.05 0.43 0.07 -0.04 7.69 8.11 2bvlA1 TRP 118 H 0.06 0.33 -0.11 -0.55 7.97 7.70 2bvlA1 TRP 118 HA -0.14 0.03 0.43 -0.75 4.62 4.18 2bvlA1 TRP 118 HB2 0.03 0.24 0.17 -0.04 3.23 3.63 2bvlA1 TRP 118 HB3 0.03 -0.04 -0.07 -0.04 3.23 3.11 2bvlA1 TRP 118 HD1 0.04 0.14 -0.04 -0.04 7.22 7.32 2bvlA1 TRP 118 HE1 0.11 0.47 -0.25 -0.04 10.20 10.49 2bvlA1 TRP 118 HE3 -0.13 -0.02 -0.04 -0.04 7.59 7.36 2bvlA1 TRP 118 HZ2 -0.00 -0.05 -0.44 -0.04 7.44 6.90 2bvlA1 TRP 118 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.96 2bvlA1 TRP 118 HH2 -0.04 0.18 0.04 -0.04 7.19 7.33 2bvlA1 LYS 119 H 0.15 0.52 -0.02 -0.55 8.42 8.51 2bvlA1 LYS 119 HA 0.10 0.08 0.33 -0.75 4.32 4.07 2bvlA1 LYS 119 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 2bvlA1 LYS 119 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 2bvlA1 LYS 119 HG2 0.06 0.01 -0.00 -0.04 1.46 1.49 2bvlA1 LYS 119 HG3 0.04 0.08 -0.03 -0.04 1.46 1.51 2bvlA1 LYS 119 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 2bvlA1 LYS 119 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2bvlA1 LYS 119 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 2bvlA1 LYS 119 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2bvlA1 ASP 120 H -0.04 0.67 -0.28 -0.55 8.40 8.20 2bvlA1 ASP 120 HA -0.03 -0.04 0.22 -0.75 4.63 4.03 2bvlA1 ASP 120 HB2 -0.13 0.16 0.15 -0.04 2.71 2.85 2bvlA1 ASP 120 HB3 -0.11 -0.13 0.06 -0.04 2.70 2.48 2bvlA1 VAL 121 H -0.03 0.42 -0.62 -0.55 8.24 7.46 2bvlA1 VAL 121 HA -0.01 0.08 0.82 -0.75 4.13 4.26 2bvlA1 VAL 121 HB -0.13 0.13 0.03 -0.04 2.12 2.11 2bvlA1 VAL 121 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 2bvlA1 VAL 121 HG23 -0.03 -0.04 -0.24 -0.04 0.95 0.60 2bvlA1 ASN 122 H 0.05 0.53 -0.18 -0.55 8.53 8.38 2bvlA1 ASN 122 HA 0.10 0.02 0.88 -0.75 4.76 5.01 2bvlA1 ASN 122 HB2 0.07 0.17 0.09 -0.04 2.88 3.17 2bvlA1 ASN 122 HB3 -0.02 -0.09 0.14 -0.04 2.79 2.78 2bvlA1 ASN 122 HD21 0.21 -0.01 -0.03 -0.04 7.03 7.15 2bvlA1 ASN 122 HD22 0.25 0.23 0.00 -0.04 7.74 8.17 2bvlA1 SER 123 H 0.07 0.16 -0.04 -0.55 8.46 8.10 2bvlA1 SER 123 HA 0.07 0.19 0.39 -0.75 4.49 4.39 2bvlA1 SER 123 HB2 0.03 -0.00 0.07 -0.04 3.95 4.01 2bvlA1 SER 123 HB3 0.03 0.08 0.08 -0.04 3.93 4.09 2bvlA1 ASP 124 H 0.13 0.01 -0.29 -0.55 8.40 7.70 2bvlA1 ASP 124 HA 0.02 0.12 0.56 -0.75 4.63 4.58 2bvlA1 ASP 124 HB2 -0.03 0.01 0.13 -0.04 2.71 2.79 2bvlA1 ASP 124 HB3 0.04 -0.03 0.06 -0.04 2.70 2.72 2bvlA1 TYR 125 H 0.22 0.43 -0.52 -0.55 8.29 7.87 2bvlA1 TYR 125 HA -0.01 0.21 0.92 -0.75 4.56 4.94 2bvlA1 TYR 125 HB2 0.04 0.23 0.08 -0.04 3.06 3.37 2bvlA1 TYR 125 HB3 -0.01 -0.03 -0.20 -0.04 2.98 2.70 2bvlA1 TYR 125 HD2 -0.02 -0.09 -0.36 -0.04 7.15 6.64 2bvlA1 TYR 125 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 2bvlA1 ASN 126 H -0.03 0.63 0.35 -0.55 8.53 8.94 2bvlA1 ASN 126 HA 0.03 0.08 0.80 -0.75 4.76 4.91 2bvlA1 ASN 126 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.93 2bvlA1 ASN 126 HB3 -0.03 0.06 0.22 -0.04 2.79 3.00 2bvlA1 ASN 126 HD21 -0.01 -0.03 -0.18 -0.04 7.03 6.77 2bvlA1 ASN 126 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.57 2bvlA1 VAL 127 H 0.03 0.18 0.18 -0.55 8.24 8.09 2bvlA1 VAL 127 HA 0.05 0.25 1.09 -0.75 4.13 4.76 2bvlA1 VAL 127 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2bvlA1 VAL 127 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 2bvlA1 VAL 127 HG23 0.11 0.03 -0.14 -0.04 0.95 0.90 2bvlA1 ASN 128 H 0.05 0.76 0.40 -0.55 8.53 9.20 2bvlA1 ASN 128 HA -0.08 0.35 0.92 -0.75 4.76 5.20 2bvlA1 ASN 128 HB2 0.12 -0.04 0.20 -0.04 2.88 3.12 2bvlA1 ASN 128 HB3 -0.69 -0.10 -0.02 -0.04 2.79 1.94 2bvlA1 ASN 128 HD21 0.07 0.01 -0.13 -0.04 7.03 6.95 2bvlA1 ASN 128 HD22 0.40 -0.00 -0.11 -0.04 7.74 7.99 2bvlA1 VAL 129 H 0.00 0.70 0.01 -0.55 8.24 8.40 2bvlA1 VAL 129 HA 0.26 0.10 0.75 -0.75 4.13 4.48 2bvlA1 VAL 129 HB 0.10 0.05 0.01 -0.04 2.12 2.24 2bvlA1 VAL 129 HG13 0.20 -0.04 -0.16 -0.04 0.97 0.93 2bvlA1 VAL 129 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2bvlA1 PHE 130 H 0.40 0.71 0.10 -0.55 8.34 8.99 2bvlA1 PHE 130 HA 0.16 0.28 0.65 -0.75 4.62 4.95 2bvlA1 PHE 130 HB2 0.15 0.04 0.24 -0.04 3.15 3.54 2bvlA1 PHE 130 HB3 0.09 -0.11 0.02 -0.04 3.06 3.02 2bvlA1 PHE 130 HD2 0.06 0.10 -0.04 -0.04 7.28 7.36 2bvlA1 PHE 130 HE2 -0.19 0.01 -0.11 -0.04 7.38 7.04 2bvlA1 PHE 130 HZ -0.38 0.05 -0.08 -0.04 7.32 6.87 2bvlA1 TYR 131 H 0.15 0.49 0.38 -0.55 8.29 8.75 2bvlA1 TYR 131 HA 0.18 0.19 0.57 -0.75 4.56 4.74 2bvlA1 TYR 131 HB2 0.19 -0.07 0.15 -0.04 3.06 3.29 2bvlA1 TYR 131 HB3 0.24 0.20 -0.08 -0.04 2.98 3.31 2bvlA1 TYR 131 HD2 0.01 0.08 -0.23 -0.04 7.15 6.96 2bvlA1 TYR 131 HE2 0.15 0.02 -0.27 -0.04 6.85 6.71 2bvlA1 ASP 132 H 0.09 0.24 0.15 -0.55 8.40 8.33 2bvlA1 ASP 132 HA -0.07 0.06 0.98 -0.75 4.63 4.85 2bvlA1 ASP 132 HB2 0.17 0.09 0.00 -0.04 2.71 2.93 2bvlA1 ASP 132 HB3 -0.02 -0.06 0.17 -0.04 2.70 2.75 2bvlA1 SER 133 H -0.16 0.16 0.11 -0.55 8.46 8.03 2bvlA1 SER 133 HA -0.41 0.16 0.41 -0.75 4.49 3.90 2bvlA1 SER 133 HB2 0.23 0.10 0.09 -0.04 3.95 4.33 2bvlA1 SER 133 HB3 0.23 0.05 0.05 -0.04 3.93 4.21 2bvlA1 ASN 134 H -0.03 0.04 -0.21 -0.55 8.53 7.79 2bvlA1 ASN 134 HA 0.07 0.23 0.81 -0.75 4.76 5.11 2bvlA1 ASN 134 HB2 0.08 0.02 0.04 -0.04 2.88 2.97 2bvlA1 ASN 134 HB3 0.09 -0.15 0.17 -0.04 2.79 2.87 2bvlA1 ASN 134 HD21 0.08 0.15 0.03 -0.04 7.03 7.25 2bvlA1 ASN 134 HD22 0.11 -0.00 0.06 -0.04 7.74 7.87 2bvlA1 ALA 135 H -0.24 0.43 -0.40 -0.55 8.40 7.64 2bvlA1 ALA 135 HA 0.04 0.18 0.85 -0.75 4.34 4.64 2bvlA1 ALA 135 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2bvlA1 PHE 136 H 0.09 0.24 -0.09 -0.55 8.34 8.03 2bvlA1 PHE 136 HA 0.12 0.03 0.31 -0.75 4.62 4.32 2bvlA1 PHE 136 HB2 0.14 0.03 -0.02 -0.04 3.15 3.26 2bvlA1 PHE 136 HB3 0.13 0.03 -0.01 -0.04 3.06 3.17 2bvlA1 PHE 136 HD2 0.10 -0.00 -0.06 -0.04 7.28 7.28 2bvlA1 PHE 136 HE2 0.09 0.07 -0.05 -0.04 7.38 7.45 2bvlA1 PHE 136 HZ 0.02 0.03 -0.12 -0.04 7.32 7.20 2bvlA1 LEU 137 H 0.15 0.03 -0.38 -0.55 8.37 7.63 2bvlA1 LEU 137 HA 0.12 0.21 0.81 -0.75 4.35 4.74 2bvlA1 LEU 137 HB2 0.08 -0.00 -0.02 -0.04 1.64 1.66 2bvlA1 LEU 137 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2bvlA1 LEU 137 HG 0.23 -0.09 -0.15 -0.04 1.64 1.59 2bvlA1 LEU 137 HD13 0.11 0.03 -0.04 -0.04 0.93 0.99 2bvlA1 LEU 137 HD23 0.16 0.06 -0.09 -0.04 0.89 0.98 2bvlA1 ILE 138 H -0.00 0.17 -0.20 -0.55 8.25 7.67 2bvlA1 ILE 138 HA -0.31 0.08 0.41 -0.75 4.18 3.61 2bvlA1 ILE 138 HB -0.08 -0.02 0.17 -0.04 1.89 1.92 2bvlA1 ILE 138 HG12 -0.04 -0.20 -0.00 -0.04 1.49 1.21 2bvlA1 ILE 138 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.05 2bvlA1 ILE 138 HG23 -0.14 0.05 -0.02 -0.04 0.93 0.78 2bvlA1 ILE 138 HD13 -0.07 0.05 -0.01 -0.04 0.88 0.81 2bvlA1 ASN 139 H -0.04 0.71 -0.01 -0.55 8.53 8.64 2bvlA1 ASN 139 HA -0.11 0.07 0.42 -0.75 4.76 4.39 2bvlA1 ASN 139 HB2 0.08 0.08 0.13 -0.04 2.88 3.13 2bvlA1 ASN 139 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.75 2bvlA1 ASN 139 HD21 -0.18 0.03 -0.15 -0.04 7.03 6.70 2bvlA1 ASN 139 HD22 0.18 -0.02 -0.23 -0.04 7.74 7.63 2bvlA1 THR 140 H -0.10 0.10 -0.17 -0.55 8.28 7.56 2bvlA1 THR 140 HA -0.18 0.06 0.55 -0.75 4.39 4.06 2bvlA1 THR 140 HB -0.18 0.09 0.13 -0.04 4.32 4.33 2bvlA1 THR 140 HG23 -0.20 0.00 -0.10 -0.04 1.22 0.88 2bvlA1 LEU 141 H -0.31 0.64 -0.07 -0.55 8.37 8.08 2bvlA1 LEU 141 HA -0.41 0.01 0.44 -0.75 4.35 3.63 2bvlA1 LEU 141 HB2 -0.45 -0.07 0.06 -0.04 1.64 1.14 2bvlA1 LEU 141 HB3 -0.74 0.08 0.20 -0.04 1.64 1.13 2bvlA1 LEU 141 HG -1.69 0.05 -0.22 -0.04 1.64 -0.26 2bvlA1 LEU 141 HD13 -0.45 -0.01 -0.01 -0.04 0.93 0.42 2bvlA1 LEU 141 HD23 -1.34 -0.00 -0.01 -0.04 0.89 -0.50 2bvlA1 LYS 142 H -0.69 0.63 -0.02 -0.55 8.42 7.80 2bvlA1 LYS 142 HA -0.83 0.03 0.42 -0.75 4.32 3.19 2bvlA1 LYS 142 HB2 -0.37 0.03 0.15 -0.04 1.87 1.64 2bvlA1 LYS 142 HB3 -0.18 0.03 0.19 -0.04 1.79 1.79 2bvlA1 LYS 142 HG2 0.13 -0.03 -0.16 -0.04 1.46 1.36 2bvlA1 LYS 142 HG3 0.47 -0.03 0.05 -0.04 1.46 1.91 2bvlA1 LYS 142 HD2 0.21 0.01 0.05 -0.04 1.69 1.92 2bvlA1 LYS 142 HD3 0.42 0.12 0.12 -0.04 1.68 2.30 2bvlA1 LYS 142 HE2 0.02 -0.06 0.07 -0.04 2.99 2.98 2bvlA1 LYS 142 HE3 0.06 -0.04 0.06 -0.04 2.99 3.02 2bvlA1 LYS 143 H -0.20 0.56 -0.08 -0.55 8.42 8.15 2bvlA1 LYS 143 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2bvlA1 LYS 143 HB2 -0.07 0.05 0.16 -0.04 1.87 1.97 2bvlA1 LYS 143 HB3 -0.13 0.05 0.19 -0.04 1.79 1.85 2bvlA1 LYS 143 HG2 -0.08 0.01 -0.12 -0.04 1.46 1.23 2bvlA1 LYS 143 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 2bvlA1 LYS 143 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2bvlA1 LYS 143 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2bvlA1 LYS 143 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 2bvlA1 LYS 143 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2bvlA1 THR 144 H -0.27 0.58 -0.20 -0.55 8.28 7.84 2bvlA1 THR 144 HA -0.22 -0.01 0.36 -0.75 4.39 3.77 2bvlA1 THR 144 HB -0.46 0.09 0.18 -0.04 4.32 4.09 2bvlA1 THR 144 HG23 -0.67 -0.02 -0.05 -0.04 1.22 0.45 2bvlA1 VAL 145 H -0.38 0.68 0.01 -0.55 8.24 8.00 2bvlA1 VAL 145 HA -0.20 0.01 0.43 -0.75 4.13 3.62 2bvlA1 VAL 145 HB -0.17 0.09 0.17 -0.04 2.12 2.17 2bvlA1 VAL 145 HG13 0.24 -0.02 -0.09 -0.04 0.97 1.06 2bvlA1 VAL 145 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.86 2bvlA1 VAL 146 H -0.05 0.74 -0.01 -0.55 8.24 8.37 2bvlA1 VAL 146 HA 0.01 -0.02 0.44 -0.75 4.13 3.82 2bvlA1 VAL 146 HB 0.05 0.09 0.13 -0.04 2.12 2.35 2bvlA1 VAL 146 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 2bvlA1 VAL 146 HG23 0.27 0.02 0.04 -0.04 0.95 1.24 2bvlA1 GLU 147 H -0.07 0.68 -0.03 -0.55 8.60 8.64 2bvlA1 GLU 147 HA -0.09 -0.03 0.50 -0.75 4.29 3.92 2bvlA1 GLU 147 HB2 -0.07 0.11 0.14 -0.04 2.09 2.22 2bvlA1 GLU 147 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 2bvlA1 GLU 147 HG2 -0.06 -0.09 0.05 -0.04 2.34 2.21 2bvlA1 GLU 147 HG3 -0.06 0.29 0.15 -0.04 2.34 2.68 2bvlA1 SER 148 H -0.05 0.62 -0.15 -0.55 8.46 8.33 2bvlA1 SER 148 HA 0.06 0.00 0.54 -0.75 4.49 4.34 2bvlA1 SER 148 HB2 0.20 0.00 0.13 -0.04 3.95 4.24 2bvlA1 SER 148 HB3 0.07 0.19 0.25 -0.04 3.93 4.40 2bvlA1 ALA 149 H 0.00 0.63 -0.03 -0.55 8.40 8.46 2bvlA1 ALA 149 HA -0.00 -0.02 0.45 -0.75 4.34 4.01 2bvlA1 ALA 149 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2bvlA1 ILE 150 H -0.04 0.58 -0.15 -0.55 8.25 8.08 2bvlA1 ILE 150 HA -0.00 -0.03 0.43 -0.75 4.18 3.82 2bvlA1 ILE 150 HB -0.13 0.14 0.22 -0.04 1.89 2.08 2bvlA1 ILE 150 HG12 -0.18 -0.08 0.01 -0.04 1.49 1.19 2bvlA1 ILE 150 HG13 -0.12 0.21 0.06 -0.04 1.21 1.32 2bvlA1 ILE 150 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.61 2bvlA1 ILE 150 HD13 -0.65 -0.03 -0.06 -0.04 0.88 0.10 2bvlA1 ASN 151 H 0.02 0.57 -0.07 -0.55 8.53 8.50 2bvlA1 ASN 151 HA 0.09 -0.01 0.48 -0.75 4.76 4.57 2bvlA1 ASN 151 HB2 0.07 0.16 0.22 -0.04 2.88 3.29 2bvlA1 ASN 151 HB3 0.14 -0.03 0.03 -0.04 2.79 2.90 2bvlA1 ASN 151 HD21 0.07 -0.03 0.01 -0.04 7.03 7.05 2bvlA1 ASN 151 HD22 0.09 0.00 0.02 -0.04 7.74 7.81 2bvlA1 ASP 152 H 0.03 0.59 -0.05 -0.55 8.40 8.42 2bvlA1 ASP 152 HA 0.02 0.02 0.38 -0.75 4.63 4.30 2bvlA1 ASP 152 HB2 -0.00 0.04 0.10 -0.04 2.71 2.82 2bvlA1 ASP 152 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.62 2bvlA1 THR 153 H 0.01 0.52 -0.35 -0.55 8.28 7.90 2bvlA1 THR 153 HA -0.02 0.00 0.39 -0.75 4.39 4.01 2bvlA1 THR 153 HB 0.01 0.11 0.17 -0.04 4.32 4.56 2bvlA1 THR 153 HG23 0.05 -0.02 0.00 -0.04 1.22 1.22 2bvlA1 LEU 154 H 0.09 0.60 0.03 -0.55 8.37 8.55 2bvlA1 LEU 154 HA 0.13 -0.04 0.48 -0.75 4.35 4.17 2bvlA1 LEU 154 HB2 -0.44 0.12 0.15 -0.04 1.64 1.44 2bvlA1 LEU 154 HB3 -0.48 -0.03 0.06 -0.04 1.64 1.15 2bvlA1 LEU 154 HG 0.21 0.15 0.09 -0.04 1.64 2.05 2bvlA1 LEU 154 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2bvlA1 LEU 154 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2bvlA1 GLU 155 H -0.06 0.52 -0.23 -0.55 8.60 8.27 2bvlA1 GLU 155 HA -0.04 0.00 0.41 -0.75 4.29 3.91 2bvlA1 GLU 155 HB2 0.01 0.10 0.05 -0.04 2.09 2.21 2bvlA1 GLU 155 HB3 0.04 -0.06 0.12 -0.04 1.99 2.04 2bvlA1 GLU 155 HG2 0.05 -0.09 0.02 -0.04 2.34 2.27 2bvlA1 GLU 155 HG3 0.05 0.51 0.10 -0.04 2.34 2.96 2bvlA1 SER 156 H -0.04 0.28 -0.63 -0.55 8.46 7.53 2bvlA1 SER 156 HA -0.09 0.08 0.70 -0.75 4.49 4.42 2bvlA1 SER 156 HB2 -0.14 0.04 0.09 -0.04 3.95 3.90 2bvlA1 SER 156 HB3 -0.26 0.18 0.22 -0.04 3.93 4.03 2bvlA1 PHE 157 H 0.06 0.37 0.08 -0.55 8.34 8.29 2bvlA1 PHE 157 HA 0.01 0.08 0.60 -0.75 4.62 4.55 2bvlA1 PHE 157 HB2 -0.08 0.07 0.15 -0.04 3.15 3.25 2bvlA1 PHE 157 HB3 -0.20 -0.08 -0.09 -0.04 3.06 2.64 2bvlA1 PHE 157 HD2 0.14 0.06 -0.03 -0.04 7.28 7.41 2bvlA1 PHE 157 HE2 0.21 -0.01 -0.04 -0.04 7.38 7.49 2bvlA1 PHE 157 HZ 0.19 0.01 -0.12 -0.04 7.32 7.36 2bvlA1 ARG 158 H 0.06 0.69 0.14 -0.55 8.46 8.80 2bvlA1 ARG 158 HA 0.00 0.11 0.34 -0.75 4.34 4.03 2bvlA1 ARG 158 HB2 0.03 0.12 -0.21 -0.04 1.90 1.81 2bvlA1 ARG 158 HB3 0.04 -0.13 0.20 -0.04 1.80 1.87 2bvlA1 ARG 158 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 2bvlA1 ARG 158 HG3 0.01 0.11 -0.29 -0.04 1.67 1.46 2bvlA1 ARG 158 HD2 0.03 -0.10 0.00 -0.04 3.22 3.11 2bvlA1 ARG 158 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 2bvlA1 GLU 159 H 0.04 0.18 0.22 -0.55 8.60 8.50 2bvlA1 GLU 159 HA 0.01 0.07 0.40 -0.75 4.29 4.02 2bvlA1 GLU 159 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 2bvlA1 GLU 159 HB3 0.03 0.02 0.14 -0.04 1.99 2.14 2bvlA1 GLU 159 HG2 0.04 0.03 0.10 -0.04 2.34 2.47 2bvlA1 GLU 159 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2bvlA1 ASN 160 H 0.06 0.46 -0.17 -0.55 8.53 8.32 2bvlA1 ASN 160 HA 0.07 0.04 0.56 -0.75 4.76 4.68 2bvlA1 ASN 160 HB2 0.17 0.27 0.12 -0.04 2.88 3.40 2bvlA1 ASN 160 HB3 0.21 -0.05 0.05 -0.04 2.79 2.96 2bvlA1 ASN 160 HD21 0.12 -0.04 0.04 -0.04 7.03 7.11 2bvlA1 ASN 160 HD22 0.23 -0.01 0.05 -0.04 7.74 7.97 2bvlA1 LEU 161 H -0.08 0.52 -0.51 -0.55 8.37 7.75 2bvlA1 LEU 161 HA -0.58 -0.00 0.41 -0.75 4.35 3.42 2bvlA1 LEU 161 HB2 -0.12 0.45 0.12 -0.04 1.64 2.06 2bvlA1 LEU 161 HB3 -0.16 -0.04 -0.06 -0.04 1.64 1.34 2bvlA1 LEU 161 HG -0.17 -0.05 0.02 -0.04 1.64 1.40 2bvlA1 LEU 161 HD13 -0.70 -0.03 -0.07 -0.04 0.93 0.08 2bvlA1 LEU 161 HD23 -0.03 -0.02 0.08 -0.04 0.89 0.88 2bvlA1 ASN 162 H -0.03 0.44 -0.25 -0.55 8.53 8.14 2bvlA1 ASN 162 HA -0.03 0.02 0.45 -0.75 4.76 4.45 2bvlA1 ASN 162 HB2 0.01 0.10 0.11 -0.04 2.88 3.06 2bvlA1 ASN 162 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2bvlA1 ASN 162 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 2bvlA1 ASN 162 HD22 0.01 0.02 0.10 -0.04 7.74 7.83 2bvlA1 ASP 163 H 0.05 0.34 -0.40 -0.55 8.40 7.85 2bvlA1 ASP 163 HA 0.06 0.25 1.06 -0.75 4.63 5.25 2bvlA1 ASP 163 HB2 0.05 -0.05 -0.00 -0.04 2.71 2.67 2bvlA1 ASP 163 HB3 0.04 0.01 -0.25 -0.04 2.70 2.45 2bvlA1 PRO 164 HA 0.06 0.13 0.38 -0.51 4.44 4.49 2bvlA1 PRO 164 HB2 0.04 -0.23 0.17 -0.04 2.28 2.23 2bvlA1 PRO 164 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2bvlA1 PRO 164 HG2 0.03 0.03 0.02 -0.04 2.03 2.08 2bvlA1 PRO 164 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 2bvlA1 PRO 164 HD2 0.08 0.07 -0.10 -0.04 3.68 3.69 2bvlA1 PRO 164 HD3 0.09 0.15 0.11 -0.04 3.65 3.95 2bvlA1 ARG 165 H 0.05 0.11 0.03 -0.55 8.46 8.10 2bvlA1 ARG 165 HA 0.11 0.22 0.62 -0.75 4.34 4.54 2bvlA1 ARG 165 HB2 0.05 -0.05 0.18 -0.04 1.90 2.04 2bvlA1 ARG 165 HB3 0.08 0.01 0.08 -0.04 1.80 1.93 2bvlA1 ARG 165 HG2 0.05 0.01 0.06 -0.04 1.67 1.75 2bvlA1 ARG 165 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 2bvlA1 ARG 165 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 2bvlA1 ARG 165 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2bvlA1 PHE 166 H 0.25 0.46 -0.77 -0.55 8.34 7.71 2bvlA1 PHE 166 HA -0.01 0.01 0.41 -0.75 4.62 4.27 2bvlA1 PHE 166 HB2 0.01 0.38 -0.12 -0.04 3.15 3.39 2bvlA1 PHE 166 HB3 0.06 0.05 -0.07 -0.04 3.06 3.07 2bvlA1 PHE 166 HD2 -0.07 0.06 -0.22 -0.04 7.28 7.01 2bvlA1 PHE 166 HE2 -0.47 -0.08 -0.14 -0.04 7.38 6.65 2bvlA1 PHE 166 HZ -1.56 -0.05 -0.20 -0.04 7.32 5.47 2bvlA1 ASP 167 H -0.60 0.15 0.13 -0.55 8.40 7.53 2bvlA1 ASP 167 HA -0.23 0.08 0.44 -0.75 4.63 4.17 2bvlA1 ASP 167 HB2 -0.25 0.12 0.15 -0.04 2.71 2.70 2bvlA1 ASP 167 HB3 -0.46 0.01 0.23 -0.04 2.70 2.44 2bvlA1 TYR 168 H -0.05 0.27 0.23 -0.55 8.29 8.18 2bvlA1 TYR 168 HA -0.60 0.09 0.25 -0.75 4.56 3.55 2bvlA1 TYR 168 HB2 -0.51 0.01 0.10 -0.04 3.06 2.62 2bvlA1 TYR 168 HB3 -0.16 0.14 0.14 -0.04 2.98 3.06 2bvlA1 TYR 168 HD2 0.14 0.05 -0.11 -0.04 7.15 7.18 2bvlA1 TYR 168 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.74 2bvlA1 ASN 169 H -0.61 0.09 -0.37 -0.55 8.53 7.09 2bvlA1 ASN 169 HA -0.01 0.06 0.59 -0.75 4.76 4.64 2bvlA1 ASN 169 HB2 -0.24 0.01 0.02 -0.04 2.88 2.64 2bvlA1 ASN 169 HB3 0.03 0.05 0.00 -0.04 2.79 2.83 2bvlA1 ASN 169 HD21 -0.47 0.01 -0.00 -0.04 7.03 6.52 2bvlA1 ASN 169 HD22 -0.49 0.01 0.00 -0.04 7.74 7.22 2bvlA1 LYS 170 H -0.29 0.53 -0.08 -0.55 8.42 8.02 2bvlA1 LYS 170 HA 0.07 0.03 0.53 -0.75 4.32 4.19 2bvlA1 LYS 170 HB2 -0.73 0.24 0.13 -0.04 1.87 1.46 2bvlA1 LYS 170 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2bvlA1 LYS 170 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 2bvlA1 LYS 170 HG3 -0.17 -0.08 0.06 -0.04 1.46 1.23 2bvlA1 LYS 170 HD2 -0.20 -0.03 0.06 -0.04 1.69 1.48 2bvlA1 LYS 170 HD3 -0.68 0.01 0.07 -0.04 1.68 1.03 2bvlA1 LYS 170 HE2 0.25 0.03 -0.00 -0.04 2.99 3.22 2bvlA1 LYS 170 HE3 0.11 -0.02 0.02 -0.04 2.99 3.06 2bvlA1 PHE 171 H 0.03 0.19 -0.23 -0.55 8.34 7.78 2bvlA1 PHE 171 HA 0.18 0.07 0.49 -0.75 4.62 4.61 2bvlA1 PHE 171 HB2 -0.28 0.01 0.07 -0.04 3.15 2.91 2bvlA1 PHE 171 HB3 -0.47 0.20 0.20 -0.04 3.06 2.95 2bvlA1 PHE 171 HD2 -0.61 0.00 -0.06 -0.04 7.28 6.57 2bvlA1 PHE 171 HE2 -0.16 0.04 -0.02 -0.04 7.38 7.20 2bvlA1 PHE 171 HZ -0.02 -0.00 0.00 -0.04 7.32 7.27 2bvlA1 PHE 172 H 0.26 0.35 -0.05 -0.55 8.34 8.35 2bvlA1 PHE 172 HA -0.07 0.07 0.29 -0.75 4.62 4.15 2bvlA1 PHE 172 HB2 -0.20 -0.01 0.16 -0.04 3.15 3.06 2bvlA1 PHE 172 HB3 -0.10 0.05 0.12 -0.04 3.06 3.09 2bvlA1 PHE 172 HD2 0.26 0.14 0.03 -0.04 7.28 7.66 2bvlA1 PHE 172 HE2 0.29 0.03 -0.08 -0.04 7.38 7.58 2bvlA1 PHE 172 HZ 0.21 0.00 0.04 -0.04 7.32 7.53 2bvlA1 ARG 173 H 0.30 0.46 -0.29 -0.55 8.46 8.38 2bvlA1 ARG 173 HA 0.30 0.02 0.49 -0.75 4.34 4.40 2bvlA1 ARG 173 HB2 0.20 0.11 0.25 -0.04 1.90 2.42 2bvlA1 ARG 173 HB3 0.16 -0.03 -0.01 -0.04 1.80 1.88 2bvlA1 ARG 173 HG2 0.14 -0.04 0.04 -0.04 1.67 1.76 2bvlA1 ARG 173 HG3 0.34 0.05 0.03 -0.04 1.67 2.05 2bvlA1 ARG 173 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.23 2bvlA1 ARG 173 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 2bvlA1 LYS 174 H 0.18 0.63 0.03 -0.55 8.42 8.71 2bvlA1 LYS 174 HA 0.05 -0.03 0.50 -0.75 4.32 4.09 2bvlA1 LYS 174 HB2 0.15 -0.02 0.14 -0.04 1.87 2.10 2bvlA1 LYS 174 HB3 0.26 0.14 0.20 -0.04 1.79 2.35 2bvlA1 LYS 174 HG2 -0.20 0.04 0.01 -0.04 1.46 1.28 2bvlA1 LYS 174 HG3 -0.05 -0.00 -0.19 -0.04 1.46 1.18 2bvlA1 LYS 174 HD2 -0.02 -0.10 0.09 -0.04 1.69 1.62 2bvlA1 LYS 174 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.61 2bvlA1 LYS 174 HE2 -0.17 0.06 -0.00 -0.04 2.99 2.83 2bvlA1 LYS 174 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 2bvlA1 ARG 175 H -0.16 0.68 -0.09 -0.55 8.46 8.34 2bvlA1 ARG 175 HA -0.15 0.03 0.48 -0.75 4.34 3.95 2bvlA1 ARG 175 HB2 -0.75 0.05 0.07 -0.04 1.90 1.22 2bvlA1 ARG 175 HB3 -0.26 0.08 0.07 -0.04 1.80 1.65 2bvlA1 ARG 175 HG2 -0.10 -0.07 -0.06 -0.04 1.67 1.40 2bvlA1 ARG 175 HG3 -0.20 0.04 -0.26 -0.04 1.67 1.21 2bvlA1 ARG 175 HD2 -0.05 0.02 -0.06 -0.04 3.22 3.08 2bvlA1 ARG 175 HD3 -0.41 -0.03 -0.06 -0.04 3.22 2.67 2bvlA1 MET 176 H -0.00 0.50 -0.28 -0.55 8.47 8.14 2bvlA1 MET 176 HA -0.16 0.04 0.47 -0.75 4.52 4.11 2bvlA1 MET 176 HB2 0.04 0.15 0.16 -0.04 2.15 2.45 2bvlA1 MET 176 HB3 -0.34 0.08 0.14 -0.04 2.03 1.88 2bvlA1 MET 176 HG2 -0.65 -0.05 -0.05 -0.04 2.63 1.84 2bvlA1 MET 176 HG3 -1.51 -0.09 -0.12 -0.04 2.56 0.79 2bvlA1 MET 176 HE3 -0.15 -0.00 0.03 -0.04 2.10 1.93 2bvlA1 GLU 177 H -0.11 0.42 -0.17 -0.55 8.60 8.19 2bvlA1 GLU 177 HA -0.03 -0.09 0.47 -0.75 4.29 3.89 2bvlA1 GLU 177 HB2 0.01 0.27 0.21 -0.04 2.09 2.54 2bvlA1 GLU 177 HB3 0.07 -0.08 0.07 -0.04 1.99 2.01 2bvlA1 GLU 177 HG2 0.26 -0.19 0.08 -0.04 2.34 2.44 2bvlA1 GLU 177 HG3 0.09 0.19 0.11 -0.04 2.34 2.68 2bvlA1 ILE 178 H -0.05 0.41 -0.18 -0.55 8.25 7.88 2bvlA1 ILE 178 HA 0.01 0.02 0.56 -0.75 4.18 4.02 2bvlA1 ILE 178 HB -0.05 0.11 0.19 -0.04 1.89 2.10 2bvlA1 ILE 178 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 2bvlA1 ILE 178 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2bvlA1 ILE 178 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 2bvlA1 ILE 178 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.70 2bvlA1 ILE 179 H -0.10 0.68 0.03 -0.55 8.25 8.31 2bvlA1 ILE 179 HA -0.07 0.00 0.54 -0.75 4.18 3.90 2bvlA1 ILE 179 HB -0.29 0.09 0.21 -0.04 1.89 1.86 2bvlA1 ILE 179 HG12 -0.12 -0.06 -0.01 -0.04 1.49 1.25 2bvlA1 ILE 179 HG13 -0.10 0.06 0.10 -0.04 1.21 1.22 2bvlA1 ILE 179 HG23 -0.79 -0.01 -0.15 -0.04 0.93 -0.06 2bvlA1 ILE 179 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 2bvlA1 TYR 180 H -0.08 0.78 -0.03 -0.55 8.29 8.41 2bvlA1 TYR 180 HA -0.15 0.05 0.43 -0.75 4.56 4.13 2bvlA1 TYR 180 HB2 -0.17 0.07 0.14 -0.04 3.06 3.07 2bvlA1 TYR 180 HB3 0.01 -0.01 0.17 -0.04 2.98 3.10 2bvlA1 TYR 180 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.10 2bvlA1 TYR 180 HE2 0.03 0.14 -0.05 -0.04 6.85 6.93 2bvlA1 ASP 181 H 0.08 0.40 -0.21 -0.55 8.40 8.12 2bvlA1 ASP 181 HA -0.01 0.02 0.47 -0.75 4.63 4.36 2bvlA1 ASP 181 HB2 0.05 0.14 0.22 -0.04 2.71 3.08 2bvlA1 ASP 181 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.67 2bvlA1 LYS 182 H 0.02 0.53 -0.07 -0.55 8.42 8.34 2bvlA1 LYS 182 HA 0.15 0.03 0.57 -0.75 4.32 4.31 2bvlA1 LYS 182 HB2 0.12 0.09 0.20 -0.04 1.87 2.24 2bvlA1 LYS 182 HB3 0.27 -0.06 0.03 -0.04 1.79 1.99 2bvlA1 LYS 182 HG2 0.17 -0.03 0.04 -0.04 1.46 1.60 2bvlA1 LYS 182 HG3 0.08 0.03 0.07 -0.04 1.46 1.60 2bvlA1 LYS 182 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 2bvlA1 LYS 182 HD3 0.18 -0.01 0.03 -0.04 1.68 1.84 2bvlA1 LYS 182 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.97 2bvlA1 LYS 182 HE3 0.08 -0.03 -0.17 -0.04 2.99 2.83 2bvlA1 GLN 183 H -0.05 0.70 0.01 -0.55 8.47 8.58 2bvlA1 GLN 183 HA 0.10 -0.02 0.48 -0.75 4.36 4.16 2bvlA1 GLN 183 HB2 -0.47 0.03 0.11 -0.04 2.15 1.78 2bvlA1 GLN 183 HB3 -0.42 0.09 0.15 -0.04 2.02 1.80 2bvlA1 GLN 183 HG2 -0.57 -0.06 -0.11 -0.04 2.40 1.62 2bvlA1 GLN 183 HG3 -1.73 -0.03 0.06 -0.04 2.39 0.64 2bvlA1 GLN 183 HE21 -0.28 -0.01 0.03 -0.04 6.97 6.67 2bvlA1 GLN 183 HE22 -1.59 -0.01 -0.04 -0.04 7.69 6.01 2bvlA1 LYS 184 H -0.29 0.59 -0.14 -0.55 8.42 8.02 2bvlA1 LYS 184 HA -0.20 -0.01 0.51 -0.75 4.32 3.87 2bvlA1 LYS 184 HB2 -0.57 0.04 0.12 -0.04 1.87 1.42 2bvlA1 LYS 184 HB3 -0.21 0.08 0.17 -0.04 1.79 1.79 2bvlA1 LYS 184 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 2bvlA1 LYS 184 HG3 -0.09 -0.10 -0.00 -0.04 1.46 1.23 2bvlA1 LYS 184 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 2bvlA1 LYS 184 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 2bvlA1 LYS 184 HE2 0.25 0.29 -0.06 -0.04 2.99 3.42 2bvlA1 LYS 184 HE3 -0.09 -0.04 -0.06 -0.04 2.99 2.75 2bvlA1 ASN 185 H 0.02 0.56 -0.15 -0.55 8.53 8.42 2bvlA1 ASN 185 HA 0.09 -0.01 0.45 -0.75 4.76 4.53 2bvlA1 ASN 185 HB2 0.12 0.08 0.21 -0.04 2.88 3.25 2bvlA1 ASN 185 HB3 0.26 0.27 0.24 -0.04 2.79 3.52 2bvlA1 ASN 185 HD21 0.08 -0.03 0.01 -0.04 7.03 7.04 2bvlA1 ASN 185 HD22 0.08 0.01 0.04 -0.04 7.74 7.84 2bvlA1 PHE 186 H 0.23 0.45 -0.25 -0.55 8.34 8.23 2bvlA1 PHE 186 HA -0.33 -0.01 0.39 -0.75 4.62 3.91 2bvlA1 PHE 186 HB2 -0.51 -0.02 0.07 -0.04 3.15 2.65 2bvlA1 PHE 186 HB3 0.10 0.15 0.19 -0.04 3.06 3.46 2bvlA1 PHE 186 HD2 -0.57 0.07 -0.03 -0.04 7.28 6.71 2bvlA1 PHE 186 HE2 0.07 0.08 -0.06 -0.04 7.38 7.43 2bvlA1 PHE 186 HZ 0.02 -0.11 -0.04 -0.04 7.32 7.15 2bvlA1 ILE 187 H 0.05 0.79 0.08 -0.55 8.25 8.63 2bvlA1 ILE 187 HA -0.22 -0.05 0.44 -0.75 4.18 3.58 2bvlA1 ILE 187 HB -0.09 0.09 0.20 -0.04 1.89 2.06 2bvlA1 ILE 187 HG12 -0.06 -0.12 0.08 -0.04 1.49 1.35 2bvlA1 ILE 187 HG13 -0.00 0.19 0.17 -0.04 1.21 1.53 2bvlA1 ILE 187 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 2bvlA1 ILE 187 HD13 -0.22 0.03 -0.03 -0.04 0.88 0.62 2bvlA1 ASN 188 H -0.03 0.83 -0.12 -0.55 8.53 8.67 2bvlA1 ASN 188 HA -0.02 -0.02 0.42 -0.75 4.76 4.38 2bvlA1 ASN 188 HB2 0.04 0.18 0.15 -0.04 2.88 3.21 2bvlA1 ASN 188 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.70 2bvlA1 ASN 188 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 2bvlA1 ASN 188 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.63 2bvlA1 TYR 189 H 0.06 0.45 -0.27 -0.55 8.29 7.99 2bvlA1 TYR 189 HA -0.01 0.00 0.42 -0.75 4.56 4.21 2bvlA1 TYR 189 HB2 0.14 0.07 0.13 -0.04 3.06 3.36 2bvlA1 TYR 189 HB3 -0.16 0.12 0.21 -0.04 2.98 3.11 2bvlA1 TYR 189 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 2bvlA1 TYR 189 HE2 0.14 0.04 0.01 -0.04 6.85 7.00 2bvlA1 TYR 190 H -0.27 0.76 0.00 -0.55 8.29 8.23 2bvlA1 TYR 190 HA -0.34 -0.05 0.41 -0.75 4.56 3.83 2bvlA1 TYR 190 HB2 -0.89 -0.01 0.06 -0.04 3.06 2.19 2bvlA1 TYR 190 HB3 -0.43 0.16 0.17 -0.04 2.98 2.84 2bvlA1 TYR 190 HD2 -0.07 0.03 -0.09 -0.04 7.15 6.97 2bvlA1 TYR 190 HE2 -0.00 -0.06 -0.07 -0.04 6.85 6.67 2bvlA1 LYS 191 H -0.06 0.71 -0.09 -0.55 8.42 8.42 2bvlA1 LYS 191 HA -0.19 -0.02 0.36 -0.75 4.32 3.71 2bvlA1 LYS 191 HB2 -0.05 0.13 0.10 -0.04 1.87 2.00 2bvlA1 LYS 191 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.66 2bvlA1 LYS 191 HG2 0.06 -0.09 -0.02 -0.04 1.46 1.37 2bvlA1 LYS 191 HG3 0.05 0.17 0.03 -0.04 1.46 1.68 2bvlA1 LYS 191 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 2bvlA1 LYS 191 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2bvlA1 LYS 191 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.86 2bvlA1 LYS 191 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2bvlA1 ALA 192 H -0.15 0.52 -0.23 -0.55 8.40 8.00 2bvlA1 ALA 192 HA -0.10 0.02 0.42 -0.75 4.34 3.93 2bvlA1 ALA 192 HB3 -0.09 0.02 0.11 -0.04 1.41 1.40 2bvlA1 GLN 193 H -0.38 0.60 -0.13 -0.55 8.47 8.01 2bvlA1 GLN 193 HA -0.22 0.02 0.46 -0.75 4.36 3.86 2bvlA1 GLN 193 HB2 -0.46 0.10 0.16 -0.04 2.15 1.91 2bvlA1 GLN 193 HB3 -0.27 -0.09 -0.01 -0.04 2.02 1.61 2bvlA1 GLN 193 HG2 -0.99 0.18 0.08 -0.04 2.40 1.63 2bvlA1 GLN 193 HG3 -1.01 -0.08 -0.00 -0.04 2.39 1.26 2bvlA1 GLN 193 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2bvlA1 GLN 193 HE22 -0.10 -0.04 -0.01 -0.04 7.69 7.50 2bvlA1 ARG 194 H -0.39 0.63 -0.07 -0.55 8.46 8.08 2bvlA1 ARG 194 HA -0.23 0.09 0.36 -0.75 4.34 3.81 2bvlA1 ARG 194 HB2 -0.33 0.10 0.08 -0.04 1.90 1.71 2bvlA1 ARG 194 HB3 -0.22 -0.04 -0.05 -0.04 1.80 1.45 2bvlA1 ARG 194 HG2 -1.15 0.16 0.01 -0.04 1.67 0.65 2bvlA1 ARG 194 HG3 -0.75 -0.09 -0.06 -0.04 1.67 0.73 2bvlA1 ARG 194 HD2 -0.30 0.02 -0.07 -0.04 3.22 2.82 2bvlA1 ARG 194 HD3 -0.38 -0.15 -0.07 -0.04 3.22 2.58 2bvlA1 GLU 195 H -0.16 0.39 -0.41 -0.55 8.60 7.87 2bvlA1 GLU 195 HA -0.08 0.05 0.40 -0.75 4.29 3.91 2bvlA1 GLU 195 HB2 -0.09 0.22 0.11 -0.04 2.09 2.29 2bvlA1 GLU 195 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.86 2bvlA1 GLU 195 HG2 -0.05 -0.02 0.09 -0.04 2.34 2.32 2bvlA1 GLU 195 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.20 2bvlA1 GLU 196 H -0.11 0.19 -0.41 -0.55 8.60 7.71 2bvlA1 GLU 196 HA -0.05 0.08 0.72 -0.75 4.29 4.28 2bvlA1 GLU 196 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 2bvlA1 GLU 196 HB3 -0.09 0.05 0.18 -0.04 1.99 2.08 2bvlA1 GLU 196 HG2 -0.04 -0.04 -0.14 -0.04 2.34 2.08 2bvlA1 GLU 196 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2bvlA1 ASN 197 H -0.09 0.52 -0.16 -0.55 8.53 8.26 2bvlA1 ASN 197 HA -0.04 0.13 0.72 -0.75 4.76 4.82 2bvlA1 ASN 197 HB2 -0.03 0.07 -0.12 -0.04 2.88 2.75 2bvlA1 ASN 197 HB3 -0.05 0.04 0.14 -0.04 2.79 2.88 2bvlA1 ASN 197 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2bvlA1 ASN 197 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 2bvlA1 PRO 198 HA -0.07 0.18 0.52 -0.51 4.44 4.56 2bvlA1 PRO 198 HB2 -0.03 -0.05 -0.01 -0.04 2.28 2.16 2bvlA1 PRO 198 HB3 -0.04 0.01 0.12 -0.04 2.02 2.08 2bvlA1 PRO 198 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.96 2bvlA1 PRO 198 HG3 -0.05 0.16 0.03 -0.04 2.03 2.13 2bvlA1 PRO 198 HD2 -0.03 0.01 0.11 -0.04 3.68 3.73 2bvlA1 PRO 198 HD3 -0.04 0.24 -0.20 -0.04 3.65 3.60 2bvlA1 GLU 199 H -0.02 0.05 -0.45 -0.55 8.60 7.63 2bvlA1 GLU 199 HA -0.00 0.10 0.49 -0.75 4.29 4.13 2bvlA1 GLU 199 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 2bvlA1 GLU 199 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 2bvlA1 GLU 199 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 2bvlA1 GLU 199 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2bvlA1 LEU 200 H -0.03 0.41 -0.23 -0.55 8.37 7.98 2bvlA1 LEU 200 HA 0.02 -0.07 0.38 -0.75 4.35 3.93 2bvlA1 LEU 200 HB2 -0.06 0.17 0.03 -0.04 1.64 1.73 2bvlA1 LEU 200 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 2bvlA1 LEU 200 HG -0.02 -0.01 0.05 -0.04 1.64 1.61 2bvlA1 LEU 200 HD13 -0.07 0.05 -0.03 -0.04 0.93 0.84 2bvlA1 LEU 200 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.81 2bvlA1 ILE 201 H 0.06 0.04 0.20 -0.55 8.25 8.00 2bvlA1 ILE 201 HA 0.09 0.30 0.89 -0.75 4.18 4.70 2bvlA1 ILE 201 HB 0.10 -0.11 0.22 -0.04 1.89 2.06 2bvlA1 ILE 201 HG12 0.09 0.09 0.14 -0.04 1.49 1.76 2bvlA1 ILE 201 HG13 0.11 -0.40 -0.06 -0.04 1.21 0.82 2bvlA1 ILE 201 HG23 0.07 0.07 0.04 -0.04 0.93 1.06 2bvlA1 ILE 201 HD13 0.10 0.02 0.08 -0.04 0.88 1.04 2bvlA1 ILE 202 H 0.17 0.18 0.16 -0.55 8.25 8.20 2bvlA1 ILE 202 HA 0.37 0.14 0.43 -0.75 4.18 4.36 2bvlA1 ILE 202 HB 0.12 0.07 0.10 -0.04 1.89 2.14 2bvlA1 ILE 202 HG12 0.13 0.08 0.03 -0.04 1.49 1.68 2bvlA1 ILE 202 HG13 0.26 0.05 0.09 -0.04 1.21 1.56 2bvlA1 ILE 202 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2bvlA1 ILE 202 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 2bvlA1 ASP 203 H 0.13 0.31 -0.02 -0.55 8.40 8.28 2bvlA1 ASP 203 HA 0.15 -0.03 0.26 -0.75 4.63 4.25 2bvlA1 ASP 203 HB2 0.15 0.06 0.07 -0.04 2.71 2.94 2bvlA1 ASP 203 HB3 0.16 0.04 -0.05 -0.04 2.70 2.81 2bvlA1 ASP 204 H 0.13 0.13 -0.26 -0.55 8.40 7.86 2bvlA1 ASP 204 HA 0.12 0.03 0.41 -0.75 4.63 4.44 2bvlA1 ASP 204 HB2 0.09 0.16 0.16 -0.04 2.71 3.08 2bvlA1 ASP 204 HB3 0.09 0.06 -0.00 -0.04 2.70 2.80 2bvlA1 ILE 205 H 0.17 0.49 -0.14 -0.55 8.25 8.23 2bvlA1 ILE 205 HA 0.25 0.05 0.42 -0.75 4.18 4.15 2bvlA1 ILE 205 HB 0.29 0.09 0.12 -0.04 1.89 2.35 2bvlA1 ILE 205 HG12 -0.09 0.02 -0.03 -0.04 1.49 1.35 2bvlA1 ILE 205 HG13 0.05 -0.08 -0.08 -0.04 1.21 1.05 2bvlA1 ILE 205 HG23 0.27 -0.01 -0.14 -0.04 0.93 1.01 2bvlA1 ILE 205 HD13 -0.17 0.02 -0.20 -0.04 0.88 0.49 2bvlA1 VAL 206 H 0.26 0.54 -0.08 -0.55 8.24 8.42 2bvlA1 VAL 206 HA 0.43 0.09 0.37 -0.75 4.13 4.27 2bvlA1 VAL 206 HB 0.14 -0.07 0.05 -0.04 2.12 2.19 2bvlA1 VAL 206 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 2bvlA1 VAL 206 HG23 0.17 0.03 -0.06 -0.04 0.95 1.06 2bvlA1 LYS 207 H 0.16 0.69 -0.00 -0.55 8.42 8.71 2bvlA1 LYS 207 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 2bvlA1 LYS 207 HB2 0.08 -0.09 0.04 -0.04 1.87 1.86 2bvlA1 LYS 207 HB3 0.11 -0.02 0.08 -0.04 1.79 1.91 2bvlA1 LYS 207 HG2 0.13 0.20 0.15 -0.04 1.46 1.90 2bvlA1 LYS 207 HG3 0.10 -0.01 -0.14 -0.04 1.46 1.36 2bvlA1 LYS 207 HD2 0.09 -0.05 -0.05 -0.04 1.69 1.63 2bvlA1 LYS 207 HD3 0.11 -0.03 -0.10 -0.04 1.68 1.62 2bvlA1 LYS 207 HE2 0.10 -0.00 0.01 -0.04 2.99 3.06 2bvlA1 LYS 207 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 2bvlA1 THR 208 H 0.19 0.50 -0.27 -0.55 8.28 8.16 2bvlA1 THR 208 HA 0.10 -0.00 0.50 -0.75 4.39 4.24 2bvlA1 THR 208 HB 0.29 0.10 0.16 -0.04 4.32 4.84 2bvlA1 THR 208 HG23 0.16 -0.01 -0.05 -0.04 1.22 1.28 2bvlA1 TYR 209 H 0.37 0.67 -0.06 -0.55 8.29 8.72 2bvlA1 TYR 209 HA -0.19 0.02 0.46 -0.75 4.56 4.10 2bvlA1 TYR 209 HB2 0.22 0.08 0.14 -0.04 3.06 3.46 2bvlA1 TYR 209 HB3 0.26 0.08 0.19 -0.04 2.98 3.46 2bvlA1 TYR 209 HD2 -0.26 -0.00 -0.09 -0.04 7.15 6.75 2bvlA1 TYR 209 HE2 0.17 0.04 -0.11 -0.04 6.85 6.92 2bvlA1 LEU 210 H 0.21 0.66 -0.09 -0.55 8.37 8.60 2bvlA1 LEU 210 HA 0.17 0.04 0.37 -0.75 4.35 4.19 2bvlA1 LEU 210 HB2 0.07 0.01 0.09 -0.04 1.64 1.77 2bvlA1 LEU 210 HB3 0.04 -0.07 -0.07 -0.04 1.64 1.50 2bvlA1 LEU 210 HG 0.09 0.11 -0.02 -0.04 1.64 1.78 2bvlA1 LEU 210 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 2bvlA1 LEU 210 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.74 2bvlA1 SER 211 H 0.05 0.59 -0.21 -0.55 8.46 8.34 2bvlA1 SER 211 HA 0.00 0.00 0.55 -0.75 4.49 4.29 2bvlA1 SER 211 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 2bvlA1 SER 211 HB3 0.03 0.13 0.24 -0.04 3.93 4.28 2bvlA1 ASN 212 H -0.06 0.70 0.02 -0.55 8.53 8.64 2bvlA1 ASN 212 HA -0.09 0.02 0.46 -0.75 4.76 4.40 2bvlA1 ASN 212 HB2 -0.26 0.03 0.17 -0.04 2.88 2.78 2bvlA1 ASN 212 HB3 -0.18 -0.03 0.02 -0.04 2.79 2.56 2bvlA1 ASN 212 HD21 0.04 -0.07 -0.05 -0.04 7.03 6.92 2bvlA1 ASN 212 HD22 -0.16 -0.01 -0.07 -0.04 7.74 7.46 2bvlA1 GLU 213 H -0.30 0.64 -0.05 -0.55 8.60 8.34 2bvlA1 GLU 213 HA -0.37 0.13 0.53 -0.75 4.29 3.83 2bvlA1 GLU 213 HB2 -0.62 0.09 0.07 -0.04 2.09 1.58 2bvlA1 GLU 213 HB3 -0.76 -0.03 0.02 -0.04 1.99 1.17 2bvlA1 GLU 213 HG2 -0.75 -0.03 0.02 -0.04 2.34 1.53 2bvlA1 GLU 213 HG3 -1.13 -0.03 -0.01 -0.04 2.34 1.13 2bvlA1 TYR 214 H -0.07 0.42 -0.03 -0.55 8.29 8.06 2bvlA1 TYR 214 HA -0.07 0.19 0.83 -0.75 4.56 4.76 2bvlA1 TYR 214 HB2 -0.07 -0.01 0.09 -0.04 3.06 3.03 2bvlA1 TYR 214 HB3 -0.06 -0.04 0.12 -0.04 2.98 2.96 2bvlA1 TYR 214 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 2bvlA1 TYR 214 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2bvlA1 SER 215 H -0.06 0.21 -0.18 -0.55 8.46 7.88 2bvlA1 SER 215 HA -0.02 0.21 0.39 -0.75 4.49 4.31 2bvlA1 SER 215 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.92 2bvlA1 SER 215 HB3 -0.02 -0.07 0.15 -0.04 3.93 3.95 2bvlA1 LYS 216 H 0.02 0.28 -0.24 -0.55 8.42 7.93 2bvlA1 LYS 216 HA 0.00 0.12 0.62 -0.75 4.32 4.31 2bvlA1 LYS 216 HB2 0.02 -0.08 -0.36 -0.04 1.87 1.41 2bvlA1 LYS 216 HB3 -0.01 -0.09 -0.12 -0.04 1.79 1.53 2bvlA1 LYS 216 HG2 0.06 0.15 -0.20 -0.04 1.46 1.43 2bvlA1 LYS 216 HG3 -0.01 -0.09 -0.11 -0.04 1.46 1.21 2bvlA1 LYS 216 HD2 -0.03 -0.11 -0.02 -0.04 1.69 1.48 2bvlA1 LYS 216 HD3 0.00 0.16 -0.11 -0.04 1.68 1.69 2bvlA1 LYS 216 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.95 2bvlA1 LYS 216 HE3 -0.09 -0.08 -0.04 -0.04 2.99 2.74 2bvlA1 GLU 217 H -0.00 0.16 0.12 -0.55 8.60 8.34 2bvlA1 GLU 217 HA 0.01 0.21 0.72 -0.75 4.29 4.48 2bvlA1 GLU 217 HB2 0.00 -0.03 0.22 -0.04 2.09 2.24 2bvlA1 GLU 217 HB3 0.01 -0.13 0.06 -0.04 1.99 1.89 2bvlA1 GLU 217 HG2 -0.00 0.12 0.01 -0.04 2.34 2.43 2bvlA1 GLU 217 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2bvlA1 ILE 218 H 0.02 0.32 0.17 -0.55 8.25 8.20 2bvlA1 ILE 218 HA 0.04 0.03 0.27 -0.75 4.18 3.76 2bvlA1 ILE 218 HB 0.06 -0.01 0.03 -0.04 1.89 1.92 2bvlA1 ILE 218 HG12 0.04 0.08 -0.02 -0.04 1.49 1.54 2bvlA1 ILE 218 HG13 0.04 -0.02 -0.28 -0.04 1.21 0.91 2bvlA1 ILE 218 HG23 0.04 0.05 0.04 -0.04 0.93 1.02 2bvlA1 ILE 218 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.81 2bvlA1 ASP 219 H 0.02 0.13 -0.17 -0.55 8.40 7.84 2bvlA1 ASP 219 HA 0.03 0.10 0.47 -0.75 4.63 4.47 2bvlA1 ASP 219 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 2bvlA1 ASP 219 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 2bvlA1 GLU 220 H 0.02 0.15 -0.26 -0.55 8.60 7.96 2bvlA1 GLU 220 HA 0.03 0.07 0.42 -0.75 4.29 4.05 2bvlA1 GLU 220 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 2bvlA1 GLU 220 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 2bvlA1 GLU 220 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2bvlA1 GLU 220 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 2bvlA1 LEU 221 H 0.02 0.52 0.01 -0.55 8.37 8.37 2bvlA1 LEU 221 HA 0.04 0.01 0.48 -0.75 4.35 4.13 2bvlA1 LEU 221 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 2bvlA1 LEU 221 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.60 2bvlA1 LEU 221 HG -0.00 0.10 -0.06 -0.04 1.64 1.64 2bvlA1 LEU 221 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 2bvlA1 LEU 221 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 2bvlA1 ASN 222 H 0.06 0.75 -0.20 -0.55 8.53 8.60 2bvlA1 ASN 222 HA 0.09 -0.04 0.51 -0.75 4.76 4.56 2bvlA1 ASN 222 HB2 0.05 0.16 0.23 -0.04 2.88 3.27 2bvlA1 ASN 222 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 2bvlA1 ASN 222 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2bvlA1 ASN 222 HD22 0.04 0.00 -0.03 -0.04 7.74 7.71 2bvlA1 THR 223 H 0.06 0.56 -0.06 -0.55 8.28 8.29 2bvlA1 THR 223 HA 0.02 0.02 0.46 -0.75 4.39 4.13 2bvlA1 THR 223 HB 0.05 0.09 0.14 -0.04 4.32 4.56 2bvlA1 THR 223 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2bvlA1 TYR 224 H 0.16 0.54 -0.15 -0.55 8.29 8.29 2bvlA1 TYR 224 HA -0.04 0.03 0.53 -0.75 4.56 4.32 2bvlA1 TYR 224 HB2 -0.01 0.04 0.10 -0.04 3.06 3.14 2bvlA1 TYR 224 HB3 0.00 0.13 0.17 -0.04 2.98 3.24 2bvlA1 TYR 224 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 2bvlA1 TYR 224 HE2 0.06 0.20 0.04 -0.04 6.85 7.11 2bvlA1 ILE 225 H 0.14 0.59 -0.10 -0.55 8.25 8.33 2bvlA1 ILE 225 HA -0.18 -0.07 0.44 -0.75 4.18 3.62 2bvlA1 ILE 225 HB 0.10 0.21 0.20 -0.04 1.89 2.35 2bvlA1 ILE 225 HG12 0.33 -0.18 -0.03 -0.04 1.49 1.58 2bvlA1 ILE 225 HG13 0.25 0.10 0.02 -0.04 1.21 1.54 2bvlA1 ILE 225 HG23 0.21 -0.02 -0.11 -0.04 0.93 0.97 2bvlA1 ILE 225 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.91 2bvlA1 GLU 226 H -0.02 0.61 -0.12 -0.55 8.60 8.52 2bvlA1 GLU 226 HA -0.05 -0.01 0.36 -0.75 4.29 3.83 2bvlA1 GLU 226 HB2 -0.02 0.16 0.24 -0.04 2.09 2.42 2bvlA1 GLU 226 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 2bvlA1 GLU 226 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2bvlA1 GLU 226 HG3 0.02 0.15 0.06 -0.04 2.34 2.52 2bvlA1 GLU 227 H -0.14 0.54 -0.16 -0.55 8.60 8.30 2bvlA1 GLU 227 HA -0.12 0.03 0.38 -0.75 4.29 3.82 2bvlA1 GLU 227 HB2 -0.15 0.05 0.23 -0.04 2.09 2.17 2bvlA1 GLU 227 HB3 -0.14 -0.04 0.03 -0.04 1.99 1.80 2bvlA1 GLU 227 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 2bvlA1 GLU 227 HG3 -0.05 0.01 0.05 -0.04 2.34 2.31 2bvlA1 SER 228 H -0.49 0.77 0.02 -0.55 8.46 8.20 2bvlA1 SER 228 HA -0.38 -0.02 0.50 -0.75 4.49 3.84 2bvlA1 SER 228 HB2 -1.41 0.04 0.10 -0.04 3.95 2.63 2bvlA1 SER 228 HB3 -0.62 -0.10 -0.01 -0.04 3.93 3.16 2bvlA1 LEU 229 H -0.56 0.74 -0.13 -0.55 8.37 7.88 2bvlA1 LEU 229 HA -0.18 -0.08 0.35 -0.75 4.35 3.68 2bvlA1 LEU 229 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2bvlA1 LEU 229 HB3 -0.08 0.15 0.14 -0.04 1.64 1.80 2bvlA1 LEU 229 HG 0.05 0.04 -0.20 -0.04 1.64 1.49 2bvlA1 LEU 229 HD13 0.33 -0.03 0.01 -0.04 0.93 1.20 2bvlA1 LEU 229 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.94 2bvlA1 ASN 230 H -0.16 0.57 -0.11 -0.55 8.53 8.29 2bvlA1 ASN 230 HA -0.06 0.01 0.40 -0.75 4.76 4.36 2bvlA1 ASN 230 HB2 -0.09 0.09 0.19 -0.04 2.88 3.03 2bvlA1 ASN 230 HB3 -0.06 -0.02 0.02 -0.04 2.79 2.69 2bvlA1 ASN 230 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2bvlA1 ASN 230 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 2bvlA1 LYS 231 H -0.16 0.59 -0.10 -0.55 8.42 8.20 2bvlA1 LYS 231 HA -0.09 0.03 0.31 -0.75 4.32 3.82 2bvlA1 LYS 231 HB2 -0.12 0.05 0.13 -0.04 1.87 1.88 2bvlA1 LYS 231 HB3 -0.15 -0.01 0.17 -0.04 1.79 1.76 2bvlA1 LYS 231 HG2 -0.10 -0.01 -0.16 -0.04 1.46 1.16 2bvlA1 LYS 231 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.34 2bvlA1 LYS 231 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 2bvlA1 LYS 231 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 2bvlA1 LYS 231 HE2 -0.10 -0.01 -0.16 -0.04 2.99 2.68 2bvlA1 LYS 231 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2bvlA1 ILE 232 H -0.18 0.52 -0.03 -0.55 8.25 8.01 2bvlA1 ILE 232 HA -0.09 0.10 0.47 -0.75 4.18 3.91 2bvlA1 ILE 232 HB -0.52 -0.01 0.06 -0.04 1.89 1.39 2bvlA1 ILE 232 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 2bvlA1 ILE 232 HG13 -0.12 0.28 0.16 -0.04 1.21 1.49 2bvlA1 ILE 232 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.77 2bvlA1 ILE 232 HD13 0.30 -0.02 0.01 -0.04 0.88 1.13 2bvlA1 THR 233 H -0.15 0.56 -0.10 -0.55 8.28 8.03 2bvlA1 THR 233 HA 0.00 -0.03 0.49 -0.75 4.39 4.10 2bvlA1 THR 233 HB -0.03 0.20 0.13 -0.04 4.32 4.58 2bvlA1 THR 233 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2bvlA1 GLN 234 H -0.06 0.43 -0.34 -0.55 8.47 7.96 2bvlA1 GLN 234 HA -0.02 0.06 0.60 -0.75 4.36 4.24 2bvlA1 GLN 234 HB2 -0.05 0.14 0.11 -0.04 2.15 2.32 2bvlA1 GLN 234 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.03 2bvlA1 GLN 234 HG2 -0.04 0.30 0.07 -0.04 2.40 2.69 2bvlA1 GLN 234 HG3 -0.04 -0.09 -0.00 -0.04 2.39 2.22 2bvlA1 GLN 234 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2bvlA1 GLN 234 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2bvlA1 ASN 235 H -0.04 0.36 -0.63 -0.55 8.53 7.67 2bvlA1 ASN 235 HA -0.04 0.17 0.87 -0.75 4.76 5.01 2bvlA1 ASN 235 HB2 -0.06 0.04 0.11 -0.04 2.88 2.93 2bvlA1 ASN 235 HB3 -0.06 -0.08 0.15 -0.04 2.79 2.76 2bvlA1 ASN 235 HD21 -0.06 -0.08 -0.09 -0.04 7.03 6.77 2bvlA1 ASN 235 HD22 -0.07 0.38 -0.06 -0.04 7.74 7.95 2bvlA1 SER 236 H -0.01 0.22 -0.16 -0.55 8.46 7.96 2bvlA1 SER 236 HA 0.00 0.05 0.32 -0.75 4.49 4.11 2bvlA1 SER 236 HB2 0.00 0.07 -0.28 -0.04 3.95 3.70 2bvlA1 SER 236 HB3 0.01 0.32 0.12 -0.04 3.93 4.34 2bvlA1 GLY 237 H 0.02 0.26 -0.17 -0.55 8.43 8.00 2bvlA1 GLY 237 HA2 0.17 0.21 0.36 -0.51 4.01 4.24 2bvlA1 GLY 237 HA3 0.12 -0.10 0.05 -0.51 4.01 3.57 2bvlA1 ASN 238 H 0.23 0.48 0.15 -0.55 8.53 8.84 2bvlA1 ASN 238 HA -0.01 0.14 0.73 -0.75 4.76 4.86 2bvlA1 ASN 238 HB2 -0.29 0.20 -0.11 -0.04 2.88 2.64 2bvlA1 ASN 238 HB3 -0.85 -0.11 -0.01 -0.04 2.79 1.77 2bvlA1 ASN 238 HD21 -0.17 -0.01 -0.06 -0.04 7.03 6.76 2bvlA1 ASN 238 HD22 -0.27 0.09 -0.04 -0.04 7.74 7.47 2bvlA1 ASP 239 H -0.07 0.24 0.07 -0.55 8.40 8.08 2bvlA1 ASP 239 HA -0.76 0.13 0.50 -0.75 4.63 3.75 2bvlA1 ASP 239 HB2 -0.23 0.13 0.06 -0.04 2.71 2.62 2bvlA1 ASP 239 HB3 -0.08 0.06 0.13 -0.04 2.70 2.77 2bvlA1 VAL 240 H -0.06 0.86 0.52 -0.55 8.24 9.01 2bvlA1 VAL 240 HA 0.26 0.10 0.51 -0.75 4.13 4.24 2bvlA1 VAL 240 HB 0.10 -0.13 0.19 -0.04 2.12 2.24 2bvlA1 VAL 240 HG13 0.11 0.01 -0.08 -0.04 0.97 0.96 2bvlA1 VAL 240 HG23 0.09 0.04 -0.00 -0.04 0.95 1.04 2bvlA1 ARG 241 H -0.02 -0.03 -0.28 -0.55 8.46 7.58 2bvlA1 ARG 241 HA 0.03 0.15 0.29 -0.75 4.34 4.06 2bvlA1 ARG 241 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2bvlA1 ARG 241 HB3 0.03 0.14 0.09 -0.04 1.80 2.02 2bvlA1 ARG 241 HG2 0.05 -0.17 0.08 -0.04 1.67 1.59 2bvlA1 ARG 241 HG3 0.04 -0.09 0.04 -0.04 1.67 1.62 2bvlA1 ARG 241 HD2 0.10 0.10 0.02 -0.04 3.22 3.40 2bvlA1 ARG 241 HD3 0.13 0.14 -0.02 -0.04 3.22 3.43 2bvlA1 ASN 242 H 0.05 0.39 -0.51 -0.55 8.53 7.92 2bvlA1 ASN 242 HA 0.03 0.19 0.79 -0.75 4.76 5.02 2bvlA1 ASN 242 HB2 0.03 0.10 0.07 -0.04 2.88 3.05 2bvlA1 ASN 242 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 2bvlA1 ASN 242 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 2bvlA1 ASN 242 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2bvlA1 PHE 243 H 0.21 0.30 -0.21 -0.55 8.34 8.09 2bvlA1 PHE 243 HA 0.03 0.10 0.55 -0.75 4.62 4.55 2bvlA1 PHE 243 HB2 0.10 0.05 0.10 -0.04 3.15 3.36 2bvlA1 PHE 243 HB3 0.07 0.08 0.29 -0.04 3.06 3.46 2bvlA1 PHE 243 HD2 -0.19 -0.03 -0.07 -0.04 7.28 6.96 2bvlA1 PHE 243 HE2 -0.31 0.03 -0.12 -0.04 7.38 6.94 2bvlA1 PHE 243 HZ -0.16 0.20 -0.25 -0.04 7.32 7.06 2bvlA1 GLY 244 H 0.17 0.38 0.17 -0.55 8.43 8.61 2bvlA1 GLY 244 HA2 -0.06 0.08 0.15 -0.51 4.01 3.67 2bvlA1 GLY 244 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 2bvlA1 GLU 245 H 0.16 0.12 -0.11 -0.55 8.60 8.23 2bvlA1 GLU 245 HA -0.05 0.11 0.32 -0.75 4.29 3.91 2bvlA1 GLU 245 HB2 0.14 -0.02 -0.01 -0.04 2.09 2.16 2bvlA1 GLU 245 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 2bvlA1 GLU 245 HG2 0.10 0.09 0.02 -0.04 2.34 2.51 2bvlA1 GLU 245 HG3 0.06 0.00 0.01 -0.04 2.34 2.38 2bvlA1 PHE 246 H -0.65 0.09 -0.33 -0.55 8.34 6.89 2bvlA1 PHE 246 HA -0.51 0.03 0.49 -0.75 4.62 3.87 2bvlA1 PHE 246 HB2 -2.23 -0.02 0.01 -0.04 3.15 0.87 2bvlA1 PHE 246 HB3 -1.04 0.16 0.12 -0.04 3.06 2.26 2bvlA1 PHE 246 HD2 -0.36 0.03 -0.02 -0.04 7.28 6.88 2bvlA1 PHE 246 HE2 -0.67 -0.01 -0.14 -0.04 7.38 6.52 2bvlA1 PHE 246 HZ -0.25 -0.03 -0.18 -0.04 7.32 6.82 2bvlA1 LYS 247 H -0.43 0.60 0.02 -0.55 8.42 8.05 2bvlA1 LYS 247 HA -1.92 -0.06 0.41 -0.75 4.32 2.00 2bvlA1 LYS 247 HB2 -0.36 0.06 0.04 -0.04 1.87 1.58 2bvlA1 LYS 247 HB3 -0.49 0.02 -0.10 -0.04 1.79 1.18 2bvlA1 LYS 247 HG2 -1.26 -0.11 0.01 -0.04 1.46 0.07 2bvlA1 LYS 247 HG3 -0.34 0.10 -0.07 -0.04 1.46 1.10 2bvlA1 LYS 247 HD2 -0.34 0.01 -0.04 -0.04 1.69 1.27 2bvlA1 LYS 247 HD3 -0.20 -0.11 -0.01 -0.04 1.68 1.33 2bvlA1 LYS 247 HE2 -0.08 0.04 0.02 -0.04 2.99 2.93 2bvlA1 LYS 247 HE3 -0.11 -0.00 -0.23 -0.04 2.99 2.61 2bvlA1 ASN 248 H -0.29 0.45 -0.30 -0.55 8.53 7.84 2bvlA1 ASN 248 HA -0.19 0.15 0.67 -0.75 4.76 4.63 2bvlA1 ASN 248 HB2 -0.12 0.04 0.04 -0.04 2.88 2.79 2bvlA1 ASN 248 HB3 -0.10 -0.04 0.12 -0.04 2.79 2.73 2bvlA1 ASN 248 HD21 -0.08 -0.05 -0.03 -0.04 7.03 6.83 2bvlA1 ASN 248 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.55 2bvlA1 GLY 249 H -0.26 0.30 -0.34 -0.55 8.43 7.58 2bvlA1 GLY 249 HA2 -0.10 0.15 0.63 -0.51 4.01 4.18 2bvlA1 GLY 249 HA3 -0.13 0.00 0.39 -0.51 4.01 3.76 2bvlA1 GLU 250 H -0.08 0.18 0.17 -0.55 8.60 8.32 2bvlA1 GLU 250 HA -0.06 0.17 0.38 -0.75 4.29 4.02 2bvlA1 GLU 250 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.07 2bvlA1 GLU 250 HB3 -0.05 0.02 0.12 -0.04 1.99 2.04 2bvlA1 GLU 250 HG2 -0.05 0.00 0.06 -0.04 2.34 2.31 2bvlA1 GLU 250 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 2bvlA1 SER 251 H -0.11 0.12 -0.33 -0.55 8.46 7.59 2bvlA1 SER 251 HA -0.11 0.20 0.81 -0.75 4.49 4.63 2bvlA1 SER 251 HB2 0.03 0.05 0.01 -0.04 3.95 4.00 2bvlA1 SER 251 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 2bvlA1 PHE 252 H -0.14 0.41 -0.18 -0.55 8.34 7.87 2bvlA1 PHE 252 HA -0.67 -0.01 0.32 -0.75 4.62 3.51 2bvlA1 PHE 252 HB2 -0.63 0.32 0.12 -0.04 3.15 2.92 2bvlA1 PHE 252 HB3 -0.29 0.13 0.05 -0.04 3.06 2.91 2bvlA1 PHE 252 HD2 -0.84 0.03 -0.13 -0.04 7.28 6.30 2bvlA1 PHE 252 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.10 2bvlA1 PHE 252 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 2bvlA1 ASN 253 H -0.07 0.24 -0.27 -0.55 8.53 7.88 2bvlA1 ASN 253 HA -0.16 0.07 0.45 -0.75 4.76 4.37 2bvlA1 ASN 253 HB2 -0.07 0.07 -0.00 -0.04 2.88 2.84 2bvlA1 ASN 253 HB3 -0.07 0.03 -0.07 -0.04 2.79 2.63 2bvlA1 ASN 253 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2bvlA1 ASN 253 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 2bvlA1 LEU 254 H -0.19 0.17 -0.43 -0.55 8.37 7.37 2bvlA1 LEU 254 HA -0.33 0.07 0.44 -0.75 4.35 3.78 2bvlA1 LEU 254 HB2 -0.32 0.13 0.10 -0.04 1.64 1.51 2bvlA1 LEU 254 HB3 -0.99 -0.02 -0.01 -0.04 1.64 0.58 2bvlA1 LEU 254 HG -0.19 0.03 0.10 -0.04 1.64 1.54 2bvlA1 LEU 254 HD13 -0.21 0.01 -0.02 -0.04 0.93 0.67 2bvlA1 LEU 254 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.57 2bvlA1 TYR 255 H -0.11 0.62 -0.05 -0.55 8.29 8.20 2bvlA1 TYR 255 HA -0.13 -0.02 0.43 -0.75 4.56 4.08 2bvlA1 TYR 255 HB2 0.11 0.01 0.06 -0.04 3.06 3.20 2bvlA1 TYR 255 HB3 -0.46 0.20 0.20 -0.04 2.98 2.88 2bvlA1 TYR 255 HD2 -0.41 0.14 -0.00 -0.04 7.15 6.83 2bvlA1 TYR 255 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 2bvlA1 GLU 256 H -0.35 0.63 -0.16 -0.55 8.60 8.18 2bvlA1 GLU 256 HA -0.44 -0.09 0.34 -0.75 4.29 3.35 2bvlA1 GLU 256 HB2 -0.27 0.15 0.11 -0.04 2.09 2.04 2bvlA1 GLU 256 HB3 -0.18 -0.02 0.01 -0.04 1.99 1.75 2bvlA1 GLU 256 HG2 -0.35 -0.15 -0.01 -0.04 2.34 1.79 2bvlA1 GLU 256 HG3 -0.97 0.20 0.04 -0.04 2.34 1.57 2bvlA1 GLN 257 H -0.19 0.57 -0.22 -0.55 8.47 8.09 2bvlA1 GLN 257 HA -0.09 0.01 0.50 -0.75 4.36 4.02 2bvlA1 GLN 257 HB2 -0.06 0.03 0.09 -0.04 2.15 2.17 2bvlA1 GLN 257 HB3 -0.12 0.12 0.23 -0.04 2.02 2.20 2bvlA1 GLN 257 HG2 0.09 -0.01 -0.26 -0.04 2.40 2.18 2bvlA1 GLN 257 HG3 0.05 -0.05 -0.12 -0.04 2.39 2.23 2bvlA1 GLN 257 HE21 0.08 0.00 -0.07 -0.04 6.97 6.94 2bvlA1 GLN 257 HE22 0.24 -0.02 -0.11 -0.04 7.69 7.77 2bvlA1 GLU 258 H -0.15 0.60 -0.18 -0.55 8.60 8.33 2bvlA1 GLU 258 HA -0.02 0.03 0.50 -0.75 4.29 4.04 2bvlA1 GLU 258 HB2 -0.13 0.12 0.07 -0.04 2.09 2.10 2bvlA1 GLU 258 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 2bvlA1 GLU 258 HG2 0.02 0.20 -0.04 -0.04 2.34 2.48 2bvlA1 GLU 258 HG3 0.08 -0.08 -0.20 -0.04 2.34 2.10 2bvlA1 LEU 259 H -0.29 0.56 -0.06 -0.55 8.37 8.03 2bvlA1 LEU 259 HA -0.14 -0.02 0.34 -0.75 4.35 3.78 2bvlA1 LEU 259 HB2 -0.63 -0.02 0.01 -0.04 1.64 0.96 2bvlA1 LEU 259 HB3 -0.42 0.03 0.14 -0.04 1.64 1.34 2bvlA1 LEU 259 HG -0.14 0.05 -0.23 -0.04 1.64 1.27 2bvlA1 LEU 259 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2bvlA1 LEU 259 HD23 -0.27 -0.03 -0.07 -0.04 0.89 0.48 2bvlA1 VAL 260 H -0.16 0.80 0.09 -0.55 8.24 8.42 2bvlA1 VAL 260 HA 0.09 0.03 0.38 -0.75 4.13 3.89 2bvlA1 VAL 260 HB -0.31 0.11 0.06 -0.04 2.12 1.95 2bvlA1 VAL 260 HG13 -0.83 -0.00 -0.08 -0.04 0.97 0.01 2bvlA1 VAL 260 HG23 -0.20 -0.04 0.01 -0.04 0.95 0.69 2bvlA1 GLU 261 H -0.10 0.26 0.02 -0.55 8.60 8.23 2bvlA1 GLU 261 HA -0.14 0.16 0.73 -0.75 4.29 4.29 2bvlA1 GLU 261 HB2 -0.09 0.17 0.20 -0.04 2.09 2.33 2bvlA1 GLU 261 HB3 -0.13 0.01 -0.02 -0.04 1.99 1.81 2bvlA1 GLU 261 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.18 2bvlA1 GLU 261 HG3 -0.11 -0.07 0.01 -0.04 2.34 2.13 2bvlA1 ARG 262 H -0.13 0.35 0.09 -0.55 8.46 8.21 2bvlA1 ARG 262 HA -0.30 0.20 0.64 -0.75 4.34 4.13 2bvlA1 ARG 262 HB2 -0.06 -0.09 0.12 -0.04 1.90 1.83 2bvlA1 ARG 262 HB3 -0.15 -0.01 0.04 -0.04 1.80 1.64 2bvlA1 ARG 262 HG2 -0.00 0.03 -0.11 -0.04 1.67 1.55 2bvlA1 ARG 262 HG3 -0.01 -0.08 -0.08 -0.04 1.67 1.46 2bvlA1 ARG 262 HD2 -0.31 -0.02 -0.08 -0.04 3.22 2.77 2bvlA1 ARG 262 HD3 -0.17 0.11 -0.02 -0.04 3.22 3.10 2bvlA1 TRP 263 H 0.05 0.10 -0.40 -0.55 7.97 7.17 2bvlA1 TRP 263 HA -0.08 0.11 0.27 -0.75 4.62 4.17 2bvlA1 TRP 263 HB2 0.11 0.18 0.00 -0.04 3.23 3.48 2bvlA1 TRP 263 HB3 -0.01 -0.12 0.15 -0.04 3.23 3.21 2bvlA1 TRP 263 HD1 -0.11 0.16 -0.11 -0.04 7.22 7.12 2bvlA1 TRP 263 HE1 -0.30 0.11 0.04 -0.04 10.20 10.02 2bvlA1 TRP 263 HE3 0.28 0.01 -0.04 -0.04 7.59 7.80 2bvlA1 TRP 263 HZ2 -0.40 -0.03 -0.00 -0.04 7.44 6.97 2bvlA1 TRP 263 HZ3 -0.11 -0.02 -0.02 -0.04 7.13 6.93 2bvlA1 TRP 263 HH2 -0.10 -0.03 -0.09 -0.04 7.19 6.94 2bvlA1 ASN 264 H 0.02 0.61 -0.15 -0.55 8.53 8.46 2bvlA1 ASN 264 HA 0.03 0.22 0.91 -0.75 4.76 5.16 2bvlA1 ASN 264 HB2 -0.05 0.29 -0.10 -0.04 2.88 2.98 2bvlA1 ASN 264 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.76 2bvlA1 ASN 264 HD21 -0.23 -0.10 -0.03 -0.04 7.03 6.63 2bvlA1 ASN 264 HD22 -0.07 0.15 -0.02 -0.04 7.74 7.76 2bvlA1 LEU 265 H -0.01 0.38 -0.00 -0.55 8.37 8.19 2bvlA1 LEU 265 HA -0.11 0.07 0.39 -0.75 4.35 3.95 2bvlA1 LEU 265 HB2 -0.12 0.05 0.03 -0.04 1.64 1.56 2bvlA1 LEU 265 HB3 -0.23 -0.02 0.00 -0.04 1.64 1.35 2bvlA1 LEU 265 HG -0.27 0.20 0.00 -0.04 1.64 1.53 2bvlA1 LEU 265 HD13 -0.13 -0.04 -0.20 -0.04 0.93 0.52 2bvlA1 LEU 265 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 2bvlA1 ALA 266 H -0.09 0.16 -0.16 -0.55 8.40 7.77 2bvlA1 ALA 266 HA -0.12 0.14 0.49 -0.75 4.34 4.10 2bvlA1 ALA 266 HB3 -0.57 0.02 0.00 -0.04 1.41 0.82 2bvlA1 ALA 267 H -0.25 0.13 -0.28 -0.55 8.40 7.46 2bvlA1 ALA 267 HA -0.18 0.06 0.42 -0.75 4.34 3.89 2bvlA1 ALA 267 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38 2bvlA1 ALA 268 H -0.10 0.43 -0.23 -0.55 8.40 7.96 2bvlA1 ALA 268 HA -0.02 0.07 0.43 -0.75 4.34 4.07 2bvlA1 ALA 268 HB3 -0.21 0.02 -0.00 -0.04 1.41 1.18 2bvlA1 SER 269 H -0.05 0.55 -0.25 -0.55 8.46 8.17 2bvlA1 SER 269 HA 0.02 -0.02 0.47 -0.75 4.49 4.20 2bvlA1 SER 269 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2bvlA1 SER 269 HB3 -0.02 0.07 0.14 -0.04 3.93 4.07 2bvlA1 ASP 270 H -0.09 0.49 -0.28 -0.55 8.40 7.97 2bvlA1 ASP 270 HA -0.13 0.02 0.45 -0.75 4.63 4.22 2bvlA1 ASP 270 HB2 -0.06 0.10 0.09 -0.04 2.71 2.80 2bvlA1 ASP 270 HB3 -0.02 0.23 -0.11 -0.04 2.70 2.76 2bvlA1 ILE 271 H -0.01 0.33 -0.41 -0.55 8.25 7.61 2bvlA1 ILE 271 HA -0.03 0.08 0.43 -0.75 4.18 3.91 2bvlA1 ILE 271 HB 0.14 0.09 0.13 -0.04 1.89 2.21 2bvlA1 ILE 271 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 2bvlA1 ILE 271 HG13 0.02 0.15 0.00 -0.04 1.21 1.35 2bvlA1 ILE 271 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.93 2bvlA1 ILE 271 HD13 -0.17 -0.05 -0.25 -0.04 0.88 0.37 2bvlA1 LEU 272 H -0.06 0.43 -0.08 -0.55 8.37 8.11 2bvlA1 LEU 272 HA -1.00 0.01 0.38 -0.75 4.35 2.99 2bvlA1 LEU 272 HB2 -0.12 0.13 0.12 -0.04 1.64 1.74 2bvlA1 LEU 272 HB3 -0.24 0.06 0.06 -0.04 1.64 1.47 2bvlA1 LEU 272 HG -0.59 -0.03 -0.03 -0.04 1.64 0.94 2bvlA1 LEU 272 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.70 2bvlA1 LEU 272 HD23 -0.91 -0.00 -0.08 -0.04 0.89 -0.14 2bvlA1 ARG 273 H -0.27 0.66 -0.13 -0.55 8.46 8.17 2bvlA1 ARG 273 HA -0.30 0.00 0.11 -0.75 4.34 3.40 2bvlA1 ARG 273 HB2 -1.02 -0.02 -0.07 -0.04 1.90 0.75 2bvlA1 ARG 273 HB3 -0.83 0.01 0.02 -0.04 1.80 0.95 2bvlA1 ARG 273 HG2 -0.29 0.13 0.12 -0.04 1.67 1.58 2bvlA1 ARG 273 HG3 -0.29 -0.02 -0.09 -0.04 1.67 1.22 2bvlA1 ARG 273 HD2 -0.31 -0.01 -0.04 -0.04 3.22 2.82 2bvlA1 ARG 273 HD3 -1.24 0.01 -0.11 -0.04 3.22 1.84 2bvlA1 ILE 274 H -0.19 0.33 -0.38 -0.55 8.25 7.45 2bvlA1 ILE 274 HA -0.08 0.05 0.39 -0.75 4.18 3.78 2bvlA1 ILE 274 HB -0.05 0.05 0.03 -0.04 1.89 1.88 2bvlA1 ILE 274 HG12 -0.26 -0.02 -0.02 -0.04 1.49 1.14 2bvlA1 ILE 274 HG13 -0.13 0.01 -0.01 -0.04 1.21 1.03 2bvlA1 ILE 274 HG23 -0.13 0.05 -0.02 -0.04 0.93 0.78 2bvlA1 ILE 274 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.81 2bvlA1 SER 275 H -0.22 0.39 -0.12 -0.55 8.46 7.96 2bvlA1 SER 275 HA -0.08 0.03 0.55 -0.75 4.49 4.23 2bvlA1 SER 275 HB2 -0.56 0.14 0.16 -0.04 3.95 3.66 2bvlA1 SER 275 HB3 -0.25 -0.08 -0.02 -0.04 3.93 3.54 2bvlA1 ALA 276 H -0.27 0.61 -0.19 -0.55 8.40 8.00 2bvlA1 ALA 276 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 2bvlA1 ALA 276 HB3 -0.54 0.04 -0.05 -0.04 1.41 0.82 2bvlA1 LEU 277 H -0.12 0.39 -0.28 -0.55 8.37 7.82 2bvlA1 LEU 277 HA 0.04 0.07 0.36 -0.75 4.35 4.06 2bvlA1 LEU 277 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 2bvlA1 LEU 277 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.50 2bvlA1 LEU 277 HG 0.10 0.01 -0.14 -0.04 1.64 1.56 2bvlA1 LEU 277 HD13 0.24 0.01 -0.40 -0.04 0.93 0.73 2bvlA1 LEU 277 HD23 0.09 -0.02 -0.20 -0.04 0.89 0.72 2bvlA1 LYS 278 H -0.03 0.68 -0.01 -0.55 8.42 8.51 2bvlA1 LYS 278 HA 0.01 -0.05 0.45 -0.75 4.32 3.97 2bvlA1 LYS 278 HB2 -0.04 0.05 0.06 -0.04 1.87 1.89 2bvlA1 LYS 278 HB3 -0.01 0.07 0.14 -0.04 1.79 1.94 2bvlA1 LYS 278 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.29 2bvlA1 LYS 278 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2bvlA1 LYS 278 HD2 -0.06 -0.03 -0.13 -0.04 1.69 1.43 2bvlA1 LYS 278 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.53 2bvlA1 LYS 278 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2bvlA1 LYS 278 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2bvlA1 GLU 279 H 0.06 0.55 -0.23 -0.55 8.60 8.43 2bvlA1 GLU 279 HA 0.06 0.05 0.31 -0.75 4.29 3.96 2bvlA1 GLU 279 HB2 0.28 0.04 0.04 -0.04 2.09 2.41 2bvlA1 GLU 279 HB3 0.21 -0.06 0.03 -0.04 1.99 2.13 2bvlA1 GLU 279 HG2 0.12 0.18 0.06 -0.04 2.34 2.66 2bvlA1 GLU 279 HG3 0.27 -0.17 -0.08 -0.04 2.34 2.33 2bvlA1 ILE 280 H 0.01 0.30 -0.21 -0.55 8.25 7.79 2bvlA1 ILE 280 HA 0.03 0.16 1.06 -0.75 4.18 4.68 2bvlA1 ILE 280 HB 0.03 0.14 0.02 -0.04 1.89 2.03 2bvlA1 ILE 280 HG12 -0.11 0.01 -0.23 -0.04 1.49 1.11 2bvlA1 ILE 280 HG13 -0.17 -0.05 -0.10 -0.04 1.21 0.85 2bvlA1 ILE 280 HG23 0.11 -0.00 0.00 -0.04 0.93 0.99 2bvlA1 ILE 280 HD13 -0.23 -0.03 -0.06 -0.04 0.88 0.52 2bvlA1 GLY 281 H 0.08 0.29 0.10 -0.55 8.43 8.34 2bvlA1 GLY 281 HA2 0.10 0.13 0.26 -0.51 4.01 4.00 2bvlA1 GLY 281 HA3 0.08 -0.11 0.57 -0.51 4.01 4.04 2bvlA1 GLY 282 H 0.10 0.71 0.41 -0.55 8.43 9.10 2bvlA1 GLY 282 HA2 0.06 0.20 0.44 -0.51 4.01 4.20 2bvlA1 GLY 282 HA3 -0.01 0.22 0.99 -0.51 4.01 4.70 2bvlA1 MET 283 H -0.11 0.81 0.39 -0.55 8.47 9.01 2bvlA1 MET 283 HA 0.03 0.23 1.21 -0.75 4.52 5.24 2bvlA1 MET 283 HB2 -0.02 -0.05 -0.02 -0.04 2.15 2.02 2bvlA1 MET 283 HB3 -0.18 -0.00 0.18 -0.04 2.03 1.98 2bvlA1 MET 283 HG2 -0.28 -0.03 -0.24 -0.04 2.63 2.04 2bvlA1 MET 283 HG3 -0.06 0.14 0.05 -0.04 2.56 2.65 2bvlA1 MET 283 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.95 2bvlA1 TYR 284 H 0.12 0.40 0.24 -0.55 8.29 8.49 2bvlA1 TYR 284 HA -0.13 0.26 1.10 -0.75 4.56 5.04 2bvlA1 TYR 284 HB2 0.02 0.00 -0.02 -0.04 3.06 3.02 2bvlA1 TYR 284 HB3 -0.02 -0.09 0.02 -0.04 2.98 2.85 2bvlA1 TYR 284 HD2 -0.01 -0.05 -0.34 -0.04 7.15 6.71 2bvlA1 TYR 284 HE2 0.04 -0.11 -0.22 -0.04 6.85 6.52 2bvlA1 LEU 285 H -1.33 0.68 0.31 -0.55 8.37 7.48 2bvlA1 LEU 285 HA -0.43 0.23 0.88 -0.75 4.35 4.27 2bvlA1 LEU 285 HB2 -1.52 -0.01 -0.03 -0.04 1.64 0.03 2bvlA1 LEU 285 HB3 -0.54 0.08 0.00 -0.04 1.64 1.14 2bvlA1 LEU 285 HG -0.68 -0.03 -0.70 -0.04 1.64 0.20 2bvlA1 LEU 285 HD13 -1.95 0.01 -0.15 -0.04 0.93 -1.21 2bvlA1 LEU 285 HD23 -0.26 0.00 -0.00 -0.04 0.89 0.59 2bvlA1 ASP 286 H -0.06 0.56 0.29 -0.55 8.40 8.64 2bvlA1 ASP 286 HA 0.13 0.05 0.74 -0.75 4.63 4.80 2bvlA1 ASP 286 HB2 0.16 0.09 0.20 -0.04 2.71 3.12 2bvlA1 ASP 286 HB3 0.20 -0.16 0.06 -0.04 2.70 2.76 2bvlA1 VAL 287 H 0.26 0.14 0.20 -0.55 8.24 8.28 2bvlA1 VAL 287 HA 0.30 0.23 0.38 -0.75 4.13 4.28 2bvlA1 VAL 287 HB -0.06 0.05 0.18 -0.04 2.12 2.26 2bvlA1 VAL 287 HG13 0.23 0.02 0.07 -0.04 0.97 1.25 2bvlA1 VAL 287 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.91 2bvlA1 ASP 288 H 0.18 -0.04 -0.52 -0.55 8.40 7.47 2bvlA1 ASP 288 HA -0.08 0.19 0.78 -0.75 4.63 4.77 2bvlA1 ASP 288 HB2 0.11 -0.17 -0.09 -0.04 2.71 2.52 2bvlA1 ASP 288 HB3 0.02 0.02 -0.14 -0.04 2.70 2.56 2bvlA1 MET 289 H 0.33 0.50 -0.19 -0.55 8.47 8.55 2bvlA1 MET 289 HA 0.31 0.09 0.70 -0.75 4.52 4.86 2bvlA1 MET 289 HB2 0.29 0.13 0.07 -0.04 2.15 2.60 2bvlA1 MET 289 HB3 0.39 0.04 -0.06 -0.04 2.03 2.36 2bvlA1 MET 289 HG2 0.19 -0.21 -0.00 -0.04 2.63 2.57 2bvlA1 MET 289 HG3 0.12 0.17 0.08 -0.04 2.56 2.89 2bvlA1 MET 289 HE3 0.19 0.05 -0.13 -0.04 2.10 2.16 2bvlA1 LEU 290 H 0.21 0.39 0.18 -0.55 8.37 8.60 2bvlA1 LEU 290 HA -0.18 0.24 0.81 -0.75 4.35 4.47 2bvlA1 LEU 290 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 2bvlA1 LEU 290 HB3 -0.45 0.12 0.03 -0.04 1.64 1.30 2bvlA1 LEU 290 HG -0.32 -0.05 -0.37 -0.04 1.64 0.86 2bvlA1 LEU 290 HD13 -0.31 -0.03 -0.05 -0.04 0.93 0.50 2bvlA1 LEU 290 HD23 -0.56 0.03 0.04 -0.04 0.89 0.37 2bvlA1 PRO 291 HA -1.68 0.08 0.39 -0.51 4.44 2.72 2bvlA1 PRO 291 HB2 -0.83 0.05 -0.10 -0.04 2.28 1.35 2bvlA1 PRO 291 HB3 -0.84 0.16 0.03 -0.04 2.02 1.32 2bvlA1 PRO 291 HG2 -1.30 0.10 -0.24 -0.04 2.03 0.55 2bvlA1 PRO 291 HG3 -1.71 0.00 -0.14 -0.04 2.03 0.14 2bvlA1 PRO 291 HD2 -1.51 0.06 0.09 -0.04 3.68 2.28 2bvlA1 PRO 291 HD3 -1.63 0.15 0.12 -0.04 3.65 2.24 2bvlA1 GLY 292 H -0.18 0.22 -0.16 -0.55 8.43 7.77 2bvlA1 GLY 292 HA2 0.03 -0.09 0.16 -0.51 4.01 3.60 2bvlA1 GLY 292 HA3 0.02 0.48 0.20 -0.51 4.01 4.20 2bvlA1 ILE 293 H 0.06 0.02 0.10 -0.55 8.25 7.89 2bvlA1 ILE 293 HA -0.00 0.22 0.81 -0.75 4.18 4.46 2bvlA1 ILE 293 HB 0.05 -0.09 0.05 -0.04 1.89 1.86 2bvlA1 ILE 293 HG12 -0.11 0.07 -0.02 -0.04 1.49 1.39 2bvlA1 ILE 293 HG13 0.09 0.01 -0.02 -0.04 1.21 1.25 2bvlA1 ILE 293 HG23 -0.04 0.09 -0.01 -0.04 0.93 0.92 2bvlA1 ILE 293 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 2bvlA1 GLN 294 H -0.11 0.69 0.14 -0.55 8.47 8.65 2bvlA1 GLN 294 HA -0.03 0.08 0.38 -0.75 4.36 4.04 2bvlA1 GLN 294 HB2 -0.15 0.08 0.09 -0.04 2.15 2.13 2bvlA1 GLN 294 HB3 -0.08 -0.15 -0.05 -0.04 2.02 1.70 2bvlA1 GLN 294 HG2 -0.06 -0.03 -0.82 -0.04 2.40 1.44 2bvlA1 GLN 294 HG3 -0.08 0.15 -0.43 -0.04 2.39 1.99 2bvlA1 GLN 294 HE21 -0.01 -0.17 0.00 -0.04 6.97 6.75 2bvlA1 GLN 294 HE22 -0.02 0.71 -0.01 -0.04 7.69 8.33 2bvlA1 PRO 295 HA 0.03 0.08 0.34 -0.51 4.44 4.37 2bvlA1 PRO 295 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2bvlA1 PRO 295 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2bvlA1 PRO 295 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2bvlA1 PRO 295 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 2bvlA1 PRO 295 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 2bvlA1 PRO 295 HD3 0.00 0.24 0.25 -0.04 3.65 4.10 2bvlA1 ASP 296 H -0.03 0.15 -0.21 -0.55 8.40 7.76 2bvlA1 ASP 296 HA -0.01 0.06 0.40 -0.75 4.63 4.32 2bvlA1 ASP 296 HB2 -0.04 0.03 0.02 -0.04 2.71 2.68 2bvlA1 ASP 296 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2bvlA1 LEU 297 H -0.12 0.44 -0.54 -0.55 8.37 7.60 2bvlA1 LEU 297 HA -0.26 0.07 0.16 -0.75 4.35 3.57 2bvlA1 LEU 297 HB2 -0.30 0.05 0.15 -0.04 1.64 1.49 2bvlA1 LEU 297 HB3 -0.46 0.01 0.12 -0.04 1.64 1.27 2bvlA1 LEU 297 HG -1.67 -0.06 -0.18 -0.04 1.64 -0.32 2bvlA1 LEU 297 HD13 -0.37 0.04 -0.01 -0.04 0.93 0.55 2bvlA1 LEU 297 HD23 -0.49 0.00 0.08 -0.04 0.89 0.44 2bvlA1 PHE 298 H -0.03 0.19 -0.14 -0.55 8.34 7.81 2bvlA1 PHE 298 HA -0.08 0.23 0.79 -0.75 4.62 4.80 2bvlA1 PHE 298 HB2 -0.01 0.01 0.03 -0.04 3.15 3.14 2bvlA1 PHE 298 HB3 -0.06 -0.00 0.13 -0.04 3.06 3.08 2bvlA1 PHE 298 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.05 2bvlA1 PHE 298 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 2bvlA1 PHE 298 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.30 2bvlA1 GLU 299 H 0.03 0.31 -0.37 -0.55 8.60 8.02 2bvlA1 GLU 299 HA 0.10 0.04 0.28 -0.75 4.29 3.97 2bvlA1 GLU 299 HB2 0.04 -0.04 0.02 -0.04 2.09 2.07 2bvlA1 GLU 299 HB3 0.04 0.05 0.09 -0.04 1.99 2.12 2bvlA1 GLU 299 HG2 -0.01 0.34 0.07 -0.04 2.34 2.70 2bvlA1 GLU 299 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.19 2bvlA1 SER 300 H 0.03 0.17 -0.32 -0.55 8.46 7.80 2bvlA1 SER 300 HA 0.02 0.06 0.34 -0.75 4.49 4.15 2bvlA1 SER 300 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2bvlA1 SER 300 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2bvlA1 ILE 301 H 0.10 0.57 -0.50 -0.55 8.25 7.87 2bvlA1 ILE 301 HA 0.03 0.08 0.86 -0.75 4.18 4.39 2bvlA1 ILE 301 HB 0.07 0.04 0.06 -0.04 1.89 2.02 2bvlA1 ILE 301 HG12 -0.06 0.02 -0.26 -0.04 1.49 1.15 2bvlA1 ILE 301 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.08 2bvlA1 ILE 301 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2bvlA1 ILE 301 HD13 -0.54 0.01 -0.19 -0.04 0.88 0.11 2bvlA1 GLU 302 H 0.01 0.11 0.07 -0.55 8.60 8.25 2bvlA1 GLU 302 HA -0.04 0.14 0.65 -0.75 4.29 4.29 2bvlA1 GLU 302 HB2 -0.03 0.03 0.03 -0.04 2.09 2.07 2bvlA1 GLU 302 HB3 -0.09 -0.06 -0.04 -0.04 1.99 1.76 2bvlA1 GLU 302 HG2 -0.12 0.01 0.03 -0.04 2.34 2.21 2bvlA1 GLU 302 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.26 2bvlA1 LYS 303 H -0.36 0.13 0.12 -0.55 8.42 7.76 2bvlA1 LYS 303 HA -1.98 0.06 0.49 -0.75 4.32 2.14 2bvlA1 LYS 303 HB2 -1.18 -0.01 0.10 -0.04 1.87 0.73 2bvlA1 LYS 303 HB3 -0.47 -0.04 0.08 -0.04 1.79 1.33 2bvlA1 LYS 303 HG2 -0.45 0.36 -0.18 -0.04 1.46 1.15 2bvlA1 LYS 303 HG3 -1.03 -0.09 -0.02 -0.04 1.46 0.28 2bvlA1 LYS 303 HD2 -0.04 0.01 -0.37 -0.04 1.69 1.25 2bvlA1 LYS 303 HD3 -0.20 -0.08 -0.06 -0.04 1.68 1.30 2bvlA1 LYS 303 HE2 -0.04 -0.18 -0.07 -0.04 2.99 2.67 2bvlA1 LYS 303 HE3 -0.14 -0.04 -0.04 -0.04 2.99 2.73 2bvlA1 PRO 304 HA -0.16 0.07 0.52 -0.51 4.44 4.35 2bvlA1 PRO 304 HB2 -0.11 -0.10 0.02 -0.04 2.28 2.05 2bvlA1 PRO 304 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 2bvlA1 PRO 304 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2bvlA1 PRO 304 HG3 -0.09 0.07 0.12 -0.04 2.03 2.09 2bvlA1 PRO 304 HD2 -0.60 0.02 0.19 -0.04 3.68 3.25 2bvlA1 PRO 304 HD3 -0.72 0.31 0.27 -0.04 3.65 3.47 2bvlA1 SER 305 H -0.10 0.13 0.17 -0.55 8.46 8.11 2bvlA1 SER 305 HA -0.10 0.17 0.39 -0.75 4.49 4.19 2bvlA1 SER 305 HB2 -0.05 0.01 -0.07 -0.04 3.95 3.79 2bvlA1 SER 305 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 2bvlA1 SER 306 H -0.08 0.00 -0.27 -0.55 8.46 7.57 2bvlA1 SER 306 HA -0.06 0.10 0.36 -0.75 4.49 4.14 2bvlA1 SER 306 HB2 -0.07 0.02 0.04 -0.04 3.95 3.89 2bvlA1 SER 306 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 2bvlA1 VAL 307 H -0.09 0.32 -0.52 -0.55 8.24 7.40 2bvlA1 VAL 307 HA -0.16 0.04 0.58 -0.75 4.13 3.84 2bvlA1 VAL 307 HB -0.06 0.11 0.02 -0.04 2.12 2.16 2bvlA1 VAL 307 HG13 0.41 -0.02 -0.18 -0.04 0.97 1.13 2bvlA1 VAL 307 HG23 -0.12 -0.02 -0.12 -0.04 0.95 0.66 2bvlA1 THR 308 H -0.00 0.07 0.14 -0.55 8.28 7.94 2bvlA1 THR 308 HA 0.04 0.24 0.56 -0.75 4.39 4.48 2bvlA1 THR 308 HB 0.08 -0.08 0.16 -0.04 4.32 4.44 2bvlA1 THR 308 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 2bvlA1 VAL 309 H 0.09 0.19 0.17 -0.55 8.24 8.14 2bvlA1 VAL 309 HA 0.20 0.17 0.43 -0.75 4.13 4.18 2bvlA1 VAL 309 HB 0.10 -0.06 0.18 -0.04 2.12 2.30 2bvlA1 VAL 309 HG13 0.13 0.02 -0.10 -0.04 0.97 0.97 2bvlA1 VAL 309 HG23 0.07 0.04 0.07 -0.04 0.95 1.09 2bvlA1 ASP 310 H 0.13 0.11 -0.04 -0.55 8.40 8.06 2bvlA1 ASP 310 HA 0.11 0.10 0.36 -0.75 4.63 4.44 2bvlA1 ASP 310 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 2bvlA1 ASP 310 HB3 0.09 0.01 0.09 -0.04 2.70 2.86 2bvlA1 PHE 311 H 0.27 0.04 -0.36 -0.55 8.34 7.74 2bvlA1 PHE 311 HA -0.04 0.06 0.45 -0.75 4.62 4.33 2bvlA1 PHE 311 HB2 0.05 -0.04 0.07 -0.04 3.15 3.19 2bvlA1 PHE 311 HB3 0.11 0.15 0.06 -0.04 3.06 3.34 2bvlA1 PHE 311 HD2 0.15 0.03 -0.14 -0.04 7.28 7.27 2bvlA1 PHE 311 HE2 0.26 0.03 -0.08 -0.04 7.38 7.55 2bvlA1 PHE 311 HZ 0.13 0.16 -0.03 -0.04 7.32 7.55 2bvlA1 TRP 312 H 0.45 0.46 -0.25 -0.55 7.97 8.09 2bvlA1 TRP 312 HA 0.06 0.01 0.33 -0.75 4.62 4.26 2bvlA1 TRP 312 HB2 0.14 0.08 0.04 -0.04 3.23 3.46 2bvlA1 TRP 312 HB3 0.08 0.11 0.13 -0.04 3.23 3.52 2bvlA1 TRP 312 HD1 0.07 -0.01 -0.07 -0.04 7.22 7.17 2bvlA1 TRP 312 HE1 0.06 0.11 -0.05 -0.04 10.20 10.28 2bvlA1 TRP 312 HE3 0.19 -0.06 -0.03 -0.04 7.59 7.64 2bvlA1 TRP 312 HZ2 -0.05 0.18 -0.28 -0.04 7.44 7.26 2bvlA1 TRP 312 HZ3 0.22 -0.05 -0.04 -0.04 7.13 7.22 2bvlA1 TRP 312 HH2 0.13 0.01 -0.14 -0.04 7.19 7.16 2bvlA1 GLU 313 H 0.16 0.48 -0.11 -0.55 8.60 8.58 2bvlA1 GLU 313 HA -0.08 0.08 0.48 -0.75 4.29 4.01 2bvlA1 GLU 313 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 2bvlA1 GLU 313 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 2bvlA1 GLU 313 HG2 0.17 0.17 0.03 -0.04 2.34 2.66 2bvlA1 GLU 313 HG3 0.11 -0.07 -0.02 -0.04 2.34 2.32 2bvlA1 MET 314 H -0.11 0.43 -0.18 -0.55 8.47 8.07 2bvlA1 MET 314 HA -0.07 0.25 0.56 -0.75 4.52 4.51 2bvlA1 MET 314 HB2 -0.46 0.13 0.14 -0.04 2.15 1.92 2bvlA1 MET 314 HB3 -0.25 -0.12 -0.02 -0.04 2.03 1.59 2bvlA1 MET 314 HG2 -0.08 0.10 -0.02 -0.04 2.63 2.59 2bvlA1 MET 314 HG3 -0.13 0.20 0.08 -0.04 2.56 2.67 2bvlA1 MET 314 HE3 -0.59 -0.01 -0.05 -0.04 2.10 1.41 2bvlA1 THR 315 H -0.33 0.47 -0.19 -0.55 8.28 7.67 2bvlA1 THR 315 HA -0.22 -0.11 0.32 -0.75 4.39 3.62 2bvlA1 THR 315 HB -0.25 -0.06 -0.01 -0.04 4.32 3.96 2bvlA1 THR 315 HG23 -0.53 0.09 -0.13 -0.04 1.22 0.61 2bvlA1 LYS 316 H -0.44 0.44 -0.26 -0.55 8.42 7.60 2bvlA1 LYS 316 HA -0.63 0.05 0.44 -0.75 4.32 3.42 2bvlA1 LYS 316 HB2 -0.22 0.16 0.17 -0.04 1.87 1.94 2bvlA1 LYS 316 HB3 -0.09 -0.00 -0.03 -0.04 1.79 1.63 2bvlA1 LYS 316 HG2 -0.59 -0.01 0.02 -0.04 1.46 0.84 2bvlA1 LYS 316 HG3 -0.88 0.12 0.05 -0.04 1.46 0.71 2bvlA1 LYS 316 HD2 -0.16 -0.06 0.01 -0.04 1.69 1.45 2bvlA1 LYS 316 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 2bvlA1 LYS 316 HE2 0.06 0.02 -0.05 -0.04 2.99 2.99 2bvlA1 LYS 316 HE3 -0.39 -0.01 -0.10 -0.04 2.99 2.45 2bvlA1 LEU 317 H -0.15 0.36 -0.14 -0.55 8.37 7.90 2bvlA1 LEU 317 HA -0.15 0.07 0.48 -0.75 4.35 3.99 2bvlA1 LEU 317 HB2 -0.01 0.13 0.17 -0.04 1.64 1.89 2bvlA1 LEU 317 HB3 -0.17 -0.06 0.01 -0.04 1.64 1.38 2bvlA1 LEU 317 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 2bvlA1 LEU 317 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 2bvlA1 LEU 317 HD23 0.06 0.01 -0.04 -0.04 0.89 0.89 2bvlA1 GLU 318 H -0.12 0.53 -0.03 -0.55 8.60 8.44 2bvlA1 GLU 318 HA -0.10 0.08 0.51 -0.75 4.29 4.02 2bvlA1 GLU 318 HB2 -0.10 0.01 0.14 -0.04 2.09 2.10 2bvlA1 GLU 318 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.93 2bvlA1 GLU 318 HG2 0.26 0.22 0.04 -0.04 2.34 2.81 2bvlA1 GLU 318 HG3 0.13 0.21 0.07 -0.04 2.34 2.71 2bvlA1 ALA 319 H -0.42 0.65 -0.24 -0.55 8.40 7.84 2bvlA1 ALA 319 HA -1.04 -0.01 0.53 -0.75 4.34 3.07 2bvlA1 ALA 319 HB3 -0.55 0.04 0.12 -0.04 1.41 0.98 2bvlA1 ILE 320 H -0.20 0.53 -0.04 -0.55 8.25 7.99 2bvlA1 ILE 320 HA -0.12 0.04 0.40 -0.75 4.18 3.74 2bvlA1 ILE 320 HB -0.23 0.08 0.22 -0.04 1.89 1.92 2bvlA1 ILE 320 HG12 -0.09 -0.01 0.03 -0.04 1.49 1.38 2bvlA1 ILE 320 HG13 0.14 0.10 0.10 -0.04 1.21 1.50 2bvlA1 ILE 320 HG23 -0.35 -0.02 -0.15 -0.04 0.93 0.38 2bvlA1 ILE 320 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 2bvlA1 MET 321 H -0.36 0.69 -0.08 -0.55 8.47 8.17 2bvlA1 MET 321 HA -0.31 -0.16 0.38 -0.75 4.52 3.67 2bvlA1 MET 321 HB2 -0.38 0.10 0.05 -0.04 2.15 1.88 2bvlA1 MET 321 HB3 -0.25 -0.01 0.04 -0.04 2.03 1.77 2bvlA1 MET 321 HG2 -0.78 0.25 0.02 -0.04 2.63 2.09 2bvlA1 MET 321 HG3 -1.75 -0.09 -0.03 -0.04 2.56 0.65 2bvlA1 MET 321 HE3 -0.04 0.02 -0.06 -0.04 2.10 1.98 2bvlA1 LYS 322 H -0.41 0.42 -0.34 -0.55 8.42 7.54 2bvlA1 LYS 322 HA -0.34 0.02 0.46 -0.75 4.32 3.70 2bvlA1 LYS 322 HB2 -0.68 0.13 0.18 -0.04 1.87 1.46 2bvlA1 LYS 322 HB3 -1.09 0.06 0.15 -0.04 1.79 0.87 2bvlA1 LYS 322 HG2 -0.68 0.02 -0.09 -0.04 1.46 0.67 2bvlA1 LYS 322 HG3 -0.42 -0.07 0.01 -0.04 1.46 0.94 2bvlA1 LYS 322 HD2 -1.18 -0.02 -0.02 -0.04 1.69 0.43 2bvlA1 LYS 322 HD3 -1.46 0.02 -0.07 -0.04 1.68 0.12 2bvlA1 LYS 322 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.78 2bvlA1 LYS 322 HE3 0.13 -0.02 -0.06 -0.04 2.99 3.01 2bvlA1 TYR 323 H -0.28 0.43 -0.03 -0.55 8.29 7.86 2bvlA1 TYR 323 HA -0.13 0.11 0.55 -0.75 4.56 4.33 2bvlA1 TYR 323 HB2 -0.15 0.04 0.05 -0.04 3.06 2.97 2bvlA1 TYR 323 HB3 -0.10 0.02 0.01 -0.04 2.98 2.87 2bvlA1 TYR 323 HD2 -0.13 0.12 -0.01 -0.04 7.15 7.09 2bvlA1 TYR 323 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.67 2bvlA1 LYS 324 H -0.27 0.47 0.01 -0.55 8.42 8.08 2bvlA1 LYS 324 HA -0.23 0.19 0.72 -0.75 4.32 4.24 2bvlA1 LYS 324 HB2 -0.98 0.11 0.06 -0.04 1.87 1.02 2bvlA1 LYS 324 HB3 -1.64 -0.07 -0.02 -0.04 1.79 0.03 2bvlA1 LYS 324 HG2 -0.27 -0.03 -0.00 -0.04 1.46 1.12 2bvlA1 LYS 324 HG3 -0.42 -0.06 -0.05 -0.04 1.46 0.90 2bvlA1 LYS 324 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.41 2bvlA1 LYS 324 HD3 -0.13 0.06 -0.30 -0.04 1.68 1.27 2bvlA1 LYS 324 HE2 -0.08 -0.09 -0.11 -0.04 2.99 2.67 2bvlA1 LYS 324 HE3 -0.08 -0.11 -0.09 -0.04 2.99 2.67 2bvlA1 GLU 325 H -0.29 0.23 -0.17 -0.55 8.60 7.82 2bvlA1 GLU 325 HA -0.12 0.20 0.27 -0.75 4.29 3.88 2bvlA1 GLU 325 HB2 -0.05 0.21 -0.36 -0.04 2.09 1.84 2bvlA1 GLU 325 HB3 -0.03 -0.12 0.08 -0.04 1.99 1.88 2bvlA1 GLU 325 HG2 -0.10 0.02 -0.05 -0.04 2.34 2.18 2bvlA1 GLU 325 HG3 -0.10 0.11 -0.39 -0.04 2.34 1.92 2bvlA1 TYR 326 H -0.19 0.04 -0.18 -0.55 8.29 7.41 2bvlA1 TYR 326 HA -0.03 0.14 0.20 -0.75 4.56 4.11 2bvlA1 TYR 326 HB2 -0.05 -0.08 -0.02 -0.04 3.06 2.87 2bvlA1 TYR 326 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 2bvlA1 TYR 326 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 2bvlA1 TYR 326 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 2bvlA1 ILE 327 H 0.02 0.08 -0.37 -0.55 8.25 7.43 2bvlA1 ILE 327 HA 0.07 0.24 0.87 -0.75 4.18 4.60 2bvlA1 ILE 327 HB 0.08 -0.10 0.04 -0.04 1.89 1.86 2bvlA1 ILE 327 HG12 0.04 0.19 -0.27 -0.04 1.49 1.40 2bvlA1 ILE 327 HG13 0.03 -0.12 -0.42 -0.04 1.21 0.66 2bvlA1 ILE 327 HG23 0.26 0.02 -0.13 -0.04 0.93 1.04 2bvlA1 ILE 327 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.48 2bvlA1 PRO 328 HA 0.03 0.05 0.51 -0.51 4.44 4.52 2bvlA1 PRO 328 HB2 0.03 -0.06 -0.00 -0.04 2.28 2.21 2bvlA1 PRO 328 HB3 0.01 0.02 0.06 -0.04 2.02 2.08 2bvlA1 PRO 328 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2bvlA1 PRO 328 HG3 0.02 0.12 0.03 -0.04 2.03 2.16 2bvlA1 PRO 328 HD2 0.05 0.03 0.17 -0.04 3.68 3.88 2bvlA1 PRO 328 HD3 0.04 0.35 0.02 -0.04 3.65 4.02 2bvlA1 GLU 329 H 0.02 0.17 0.14 -0.55 8.60 8.39 2bvlA1 GLU 329 HA 0.01 0.04 0.28 -0.75 4.29 3.86 2bvlA1 GLU 329 HB2 0.02 0.14 0.01 -0.04 2.09 2.21 2bvlA1 GLU 329 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.02 2bvlA1 GLU 329 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 2bvlA1 GLU 329 HG3 0.01 -0.08 -0.38 -0.04 2.34 1.85 2bvlA1 TYR 330 H 0.14 0.31 -0.40 -0.55 8.29 7.79 2bvlA1 TYR 330 HA 0.03 -0.07 0.39 -0.75 4.56 4.15 2bvlA1 TYR 330 HB2 -0.00 0.20 0.04 -0.04 3.06 3.26 2bvlA1 TYR 330 HB3 -0.06 0.02 -0.01 -0.04 2.98 2.90 2bvlA1 TYR 330 HD2 0.00 0.19 -0.08 -0.04 7.15 7.22 2bvlA1 TYR 330 HE2 -0.08 0.00 -0.03 -0.04 6.85 6.71 2bvlA1 THR 331 H -0.28 0.01 0.19 -0.55 8.28 7.66 2bvlA1 THR 331 HA -0.03 0.12 0.37 -0.75 4.39 4.10 2bvlA1 THR 331 HB -0.10 0.10 0.16 -0.04 4.32 4.44 2bvlA1 THR 331 HG23 -0.10 -0.01 -0.01 -0.04 1.22 1.05 2bvlA1 SER 332 H -0.02 0.18 0.12 -0.55 8.46 8.20 2bvlA1 SER 332 HA 0.02 0.15 0.60 -0.75 4.49 4.50 2bvlA1 SER 332 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 2bvlA1 SER 332 HB3 -0.09 0.20 0.01 -0.04 3.93 4.01 2bvlA1 GLU 333 H -0.05 0.09 -0.02 -0.55 8.60 8.07 2bvlA1 GLU 333 HA -0.09 0.13 0.35 -0.75 4.29 3.93 2bvlA1 GLU 333 HB2 -0.15 -0.01 0.12 -0.04 2.09 2.01 2bvlA1 GLU 333 HB3 -0.54 -0.03 0.03 -0.04 1.99 1.42 2bvlA1 GLU 333 HG2 -0.22 0.04 -0.05 -0.04 2.34 2.06 2bvlA1 GLU 333 HG3 -0.12 0.03 0.03 -0.04 2.34 2.24 2bvlA1 HIS 334 H -0.07 0.04 -0.26 -0.55 8.41 7.58 2bvlA1 HIS 334 HA 0.12 0.18 0.55 -0.75 4.63 4.72 2bvlA1 HIS 334 HB2 -0.31 -0.01 -0.05 -0.04 3.26 2.85 2bvlA1 HIS 334 HB3 -0.94 0.05 -0.04 -0.04 3.20 2.24 2bvlA1 HIS 334 HD2 0.40 0.03 -0.06 -0.04 6.97 7.30 2bvlA1 HIS 334 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 2bvlA1 PHE 335 H 0.11 0.05 -0.13 -0.55 8.34 7.82 2bvlA1 PHE 335 HA -0.14 0.04 0.37 -0.75 4.62 4.14 2bvlA1 PHE 335 HB2 -0.26 -0.00 0.03 -0.04 3.15 2.87 2bvlA1 PHE 335 HB3 -0.13 0.02 0.02 -0.04 3.06 2.93 2bvlA1 PHE 335 HD2 -0.42 0.03 -0.13 -0.04 7.28 6.72 2bvlA1 PHE 335 HE2 -0.21 0.01 -0.02 -0.04 7.38 7.12 2bvlA1 PHE 335 HZ 0.30 0.09 0.05 -0.04 7.32 7.72 2bvlA1 ASP 336 H 0.12 0.44 -0.40 -0.55 8.40 8.01 2bvlA1 ASP 336 HA 0.00 0.06 0.38 -0.75 4.63 4.31 2bvlA1 ASP 336 HB2 0.03 0.11 0.01 -0.04 2.71 2.82 2bvlA1 ASP 336 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 2bvlA1 MET 337 H 0.09 0.36 -0.41 -0.55 8.47 7.96 2bvlA1 MET 337 HA 0.04 0.05 0.52 -0.75 4.52 4.38 2bvlA1 MET 337 HB2 0.33 0.19 0.17 -0.04 2.15 2.79 2bvlA1 MET 337 HB3 0.14 -0.10 0.04 -0.04 2.03 2.07 2bvlA1 MET 337 HG2 0.06 -0.03 0.05 -0.04 2.63 2.67 2bvlA1 MET 337 HG3 0.07 0.13 0.07 -0.04 2.56 2.79 2bvlA1 MET 337 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2bvlA1 LEU 338 H -0.03 0.33 -0.39 -0.55 8.37 7.73 2bvlA1 LEU 338 HA 0.07 -0.04 0.35 -0.75 4.35 3.97 2bvlA1 LEU 338 HB2 -0.26 0.38 0.11 -0.04 1.64 1.82 2bvlA1 LEU 338 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2bvlA1 LEU 338 HG 0.25 -0.07 0.01 -0.04 1.64 1.79 2bvlA1 LEU 338 HD13 0.38 0.01 -0.07 -0.04 0.93 1.21 2bvlA1 LEU 338 HD23 -0.19 0.00 -0.02 -0.04 0.89 0.65 2bvlA1 ASP 339 H 0.03 0.05 0.18 -0.55 8.40 8.11 2bvlA1 ASP 339 HA 0.00 0.17 0.63 -0.75 4.63 4.68 2bvlA1 ASP 339 HB2 0.02 -0.11 0.14 -0.04 2.71 2.72 2bvlA1 ASP 339 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 2bvlA1 GLU 340 H 0.00 0.20 0.18 -0.55 8.60 8.44 2bvlA1 GLU 340 HA 0.00 0.13 0.31 -0.75 4.29 3.99 2bvlA1 GLU 340 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2bvlA1 GLU 340 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 2bvlA1 GLU 340 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2bvlA1 GLU 340 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2bvlA1 GLU 341 H 0.02 0.06 -0.23 -0.55 8.60 7.91 2bvlA1 GLU 341 HA 0.03 0.12 0.48 -0.75 4.29 4.16 2bvlA1 GLU 341 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2bvlA1 GLU 341 HB3 0.02 -0.04 0.04 -0.04 1.99 1.98 2bvlA1 GLU 341 HG2 0.02 0.02 -0.11 -0.04 2.34 2.23 2bvlA1 GLU 341 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2bvlA1 VAL 342 H 0.05 0.20 -0.18 -0.55 8.24 7.76 2bvlA1 VAL 342 HA 0.12 0.10 0.50 -0.75 4.13 4.10 2bvlA1 VAL 342 HB 0.14 0.06 0.10 -0.04 2.12 2.38 2bvlA1 VAL 342 HG13 0.46 0.01 -0.02 -0.04 0.97 1.38 2bvlA1 VAL 342 HG23 0.07 -0.02 0.05 -0.04 0.95 1.02 2bvlA1 GLN 343 H 0.01 0.40 -0.15 -0.55 8.47 8.19 2bvlA1 GLN 343 HA 0.02 0.04 0.47 -0.75 4.36 4.14 2bvlA1 GLN 343 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 2bvlA1 GLN 343 HB3 0.14 -0.01 -0.03 -0.04 2.02 2.08 2bvlA1 GLN 343 HG2 -1.08 0.02 -0.03 -0.04 2.40 1.27 2bvlA1 GLN 343 HG3 -0.23 0.08 -0.23 -0.04 2.39 1.97 2bvlA1 GLN 343 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 2bvlA1 GLN 343 HE22 -0.15 0.19 -0.19 -0.04 7.69 7.50 2bvlA1 SER 344 H 0.09 0.51 -0.19 -0.55 8.46 8.33 2bvlA1 SER 344 HA 0.07 0.02 0.44 -0.75 4.49 4.27 2bvlA1 SER 344 HB2 0.05 0.12 0.16 -0.04 3.95 4.23 2bvlA1 SER 344 HB3 0.03 -0.03 0.00 -0.04 3.93 3.89 2bvlA1 SER 345 H 0.09 0.38 -0.23 -0.55 8.46 8.16 2bvlA1 SER 345 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2bvlA1 SER 345 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 2bvlA1 SER 345 HB3 -0.04 -0.01 -0.00 -0.04 3.93 3.83 2bvlA1 PHE 346 H 0.29 0.39 -0.26 -0.55 8.34 8.21 2bvlA1 PHE 346 HA 0.15 0.04 0.51 -0.75 4.62 4.57 2bvlA1 PHE 346 HB2 0.34 0.17 0.23 -0.04 3.15 3.85 2bvlA1 PHE 346 HB3 0.20 -0.03 -0.00 -0.04 3.06 3.19 2bvlA1 PHE 346 HD2 -0.13 0.13 -0.01 -0.04 7.28 7.23 2bvlA1 PHE 346 HE2 -0.92 -0.04 -0.05 -0.04 7.38 6.32 2bvlA1 PHE 346 HZ -1.56 -0.02 -0.10 -0.04 7.32 5.59 2bvlA1 GLU 347 H 0.03 0.47 -0.03 -0.55 8.60 8.53 2bvlA1 GLU 347 HA -0.71 0.04 0.29 -0.75 4.29 3.16 2bvlA1 GLU 347 HB2 -0.71 0.01 0.03 -0.04 2.09 1.38 2bvlA1 GLU 347 HB3 -1.66 -0.01 0.07 -0.04 1.99 0.35 2bvlA1 GLU 347 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2bvlA1 GLU 347 HG3 -0.10 0.11 0.12 -0.04 2.34 2.43 2bvlA1 SER 348 H -0.06 0.61 -0.14 -0.55 8.46 8.32 2bvlA1 SER 348 HA -0.06 0.03 0.55 -0.75 4.49 4.25 2bvlA1 SER 348 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.89 2bvlA1 SER 348 HB3 -0.02 0.19 0.16 -0.04 3.93 4.22 2bvlA1 VAL 349 H -0.01 0.45 -0.25 -0.55 8.24 7.89 2bvlA1 VAL 349 HA -0.04 0.03 0.53 -0.75 4.13 3.89 2bvlA1 VAL 349 HB 0.09 0.07 0.24 -0.04 2.12 2.48 2bvlA1 VAL 349 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2bvlA1 VAL 349 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.93 2bvlA1 LEU 350 H 0.01 0.69 0.03 -0.55 8.37 8.55 2bvlA1 LEU 350 HA -0.07 0.01 0.30 -0.75 4.35 3.84 2bvlA1 LEU 350 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 2bvlA1 LEU 350 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 2bvlA1 LEU 350 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 2bvlA1 LEU 350 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2bvlA1 LEU 350 HD23 0.30 0.01 -0.19 -0.04 0.89 0.97 2bvlA1 ALA 351 H -0.09 0.41 -0.39 -0.55 8.40 7.79 2bvlA1 ALA 351 HA -0.05 0.05 0.45 -0.75 4.34 4.03 2bvlA1 ALA 351 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.41 2bvlA1 SER 352 H -0.05 0.41 -0.40 -0.55 8.46 7.87 2bvlA1 SER 352 HA -0.03 0.02 0.46 -0.75 4.49 4.18 2bvlA1 SER 352 HB2 -0.04 -0.13 0.17 -0.04 3.95 3.91 2bvlA1 SER 352 HB3 -0.04 0.04 0.13 -0.04 3.93 4.02 2bvlA1 LYS 353 H -0.05 0.45 -0.68 -0.55 8.42 7.59 2bvlA1 LYS 353 HA -0.04 0.05 0.91 -0.75 4.32 4.49 2bvlA1 LYS 353 HB2 -0.07 0.18 0.06 -0.04 1.87 2.00 2bvlA1 LYS 353 HB3 -0.06 -0.16 -0.01 -0.04 1.79 1.53 2bvlA1 LYS 353 HG2 -0.10 0.14 -0.22 -0.04 1.46 1.25 2bvlA1 LYS 353 HG3 -0.14 -0.01 -0.11 -0.04 1.46 1.16 2bvlA1 LYS 353 HD2 -0.07 -0.14 0.04 -0.04 1.69 1.48 2bvlA1 LYS 353 HD3 -0.07 0.15 -0.06 -0.04 1.68 1.67 2bvlA1 LYS 353 HE2 -0.15 0.05 -0.04 -0.04 2.99 2.81 2bvlA1 LYS 353 HE3 -0.09 -0.07 -0.00 -0.04 2.99 2.79 2bvlA1 SER 354 H -0.02 0.05 0.15 -0.55 8.46 8.10 2bvlA1 SER 354 HA -0.00 0.33 0.96 -0.75 4.49 5.01 2bvlA1 SER 354 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 2bvlA1 SER 354 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.95 2bvlA1 ASP 355 H -0.01 0.14 0.05 -0.55 8.40 8.04 2bvlA1 ASP 355 HA 0.01 0.26 0.96 -0.75 4.63 5.11 2bvlA1 ASP 355 HB2 -0.01 0.06 -0.12 -0.04 2.71 2.60 2bvlA1 ASP 355 HB3 -0.01 -0.11 0.05 -0.04 2.70 2.58 2bvlA1 LYS 356 H -0.01 0.24 0.18 -0.55 8.42 8.27 2bvlA1 LYS 356 HA 0.05 0.12 0.53 -0.75 4.32 4.26 2bvlA1 LYS 356 HB2 -0.25 0.06 0.13 -0.04 1.87 1.76 2bvlA1 LYS 356 HB3 -0.11 0.04 0.09 -0.04 1.79 1.77 2bvlA1 LYS 356 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.38 2bvlA1 LYS 356 HG3 -0.31 -0.03 0.07 -0.04 1.46 1.15 2bvlA1 LYS 356 HD2 -0.23 0.03 -0.02 -0.04 1.69 1.43 2bvlA1 LYS 356 HD3 -0.25 0.04 0.01 -0.04 1.68 1.44 2bvlA1 LYS 356 HE2 -1.90 -0.04 -0.00 -0.04 2.99 1.01 2bvlA1 LYS 356 HE3 -0.58 -0.00 0.02 -0.04 2.99 2.38 2bvlA1 SER 357 H -0.02 0.04 -0.12 -0.55 8.46 7.82 2bvlA1 SER 357 HA -0.00 0.28 0.51 -0.75 4.49 4.53 2bvlA1 SER 357 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2bvlA1 SER 357 HB3 -0.01 0.04 0.10 -0.04 3.93 4.03 2bvlA1 GLU 358 H -0.03 0.08 -0.39 -0.55 8.60 7.72 2bvlA1 GLU 358 HA -0.05 0.10 0.60 -0.75 4.29 4.18 2bvlA1 GLU 358 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 2bvlA1 GLU 358 HB3 -0.08 0.05 0.07 -0.04 1.99 1.99 2bvlA1 GLU 358 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 2bvlA1 GLU 358 HG3 -0.03 -0.08 -0.01 -0.04 2.34 2.18 2bvlA1 ILE 359 H -0.07 0.25 -0.50 -0.55 8.25 7.38 2bvlA1 ILE 359 HA -0.24 0.10 0.70 -0.75 4.18 3.98 2bvlA1 ILE 359 HB -0.15 0.10 0.20 -0.04 1.89 2.00 2bvlA1 ILE 359 HG12 -0.04 0.12 -0.02 -0.04 1.49 1.50 2bvlA1 ILE 359 HG13 0.09 -0.03 -0.05 -0.04 1.21 1.17 2bvlA1 ILE 359 HG23 -0.60 -0.02 -0.13 -0.04 0.93 0.14 2bvlA1 ILE 359 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 2bvlA1 PHE 360 H -0.02 0.57 0.22 -0.55 8.34 8.56 2bvlA1 PHE 360 HA -0.12 0.11 0.95 -0.75 4.62 4.81 2bvlA1 PHE 360 HB2 -0.17 -0.02 0.05 -0.04 3.15 2.96 2bvlA1 PHE 360 HB3 -0.24 0.12 -0.08 -0.04 3.06 2.83 2bvlA1 PHE 360 HD2 -0.20 0.13 -0.19 -0.04 7.28 6.97 2bvlA1 PHE 360 HE2 -0.10 -0.04 -0.08 -0.04 7.38 7.12 2bvlA1 PHE 360 HZ -0.16 -0.09 -0.06 -0.04 7.32 6.97 2bvlA1 SER 361 H 0.06 0.55 -0.04 -0.55 8.46 8.48 2bvlA1 SER 361 HA 0.01 0.09 0.56 -0.75 4.49 4.40 2bvlA1 SER 361 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2bvlA1 SER 361 HB3 0.01 -0.07 -0.17 -0.04 3.93 3.66 2bvlA1 SER 362 H 0.01 0.06 0.16 -0.55 8.46 8.15 2bvlA1 SER 362 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2bvlA1 SER 362 HB2 0.04 -0.08 0.11 -0.04 3.95 3.97 2bvlA1 SER 362 HB3 0.05 -0.14 0.18 -0.04 3.93 3.98 2bvlA1 LEU 363 H 0.00 0.16 0.12 -0.55 8.37 8.10 2bvlA1 LEU 363 HA 0.06 0.11 0.54 -0.75 4.35 4.30 2bvlA1 LEU 363 HB2 -0.27 -0.03 0.08 -0.04 1.64 1.39 2bvlA1 LEU 363 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 2bvlA1 LEU 363 HG 0.14 0.02 -0.02 -0.04 1.64 1.74 2bvlA1 LEU 363 HD13 -0.25 -0.00 -0.04 -0.04 0.93 0.59 2bvlA1 LEU 363 HD23 0.16 0.02 -0.01 -0.04 0.89 1.02 2bvlA1 GLY 364 H 0.16 -0.00 -0.01 -0.55 8.43 8.03 2bvlA1 GLY 364 HA2 0.14 -0.01 0.23 -0.51 4.01 3.86 2bvlA1 GLY 364 HA3 0.10 0.08 0.21 -0.51 4.01 3.89 2bvlA1 ASP 365 H 0.07 0.11 0.12 -0.55 8.40 8.16 2bvlA1 ASP 365 HA 0.06 0.11 0.66 -0.75 4.63 4.71 2bvlA1 ASP 365 HB2 0.04 -0.02 0.20 -0.04 2.71 2.89 2bvlA1 ASP 365 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 2bvlA1 MET 366 H 0.11 0.23 0.16 -0.55 8.47 8.42 2bvlA1 MET 366 HA 0.07 0.21 0.94 -0.75 4.52 4.98 2bvlA1 MET 366 HB2 0.11 -0.04 -0.02 -0.04 2.15 2.16 2bvlA1 MET 366 HB3 0.08 -0.02 0.04 -0.04 2.03 2.09 2bvlA1 MET 366 HG2 0.10 0.13 -0.20 -0.04 2.63 2.61 2bvlA1 MET 366 HG3 0.17 0.10 -0.30 -0.04 2.56 2.50 2bvlA1 MET 366 HE3 0.11 -0.00 -0.09 -0.04 2.10 2.08 2bvlA1 GLU 367 H 0.05 0.31 0.20 -0.55 8.60 8.62 2bvlA1 GLU 367 HA 0.05 0.14 0.72 -0.75 4.29 4.43 2bvlA1 GLU 367 HB2 0.03 -0.02 -0.21 -0.04 2.09 1.85 2bvlA1 GLU 367 HB3 0.03 0.00 -0.34 -0.04 1.99 1.65 2bvlA1 GLU 367 HG2 0.03 0.03 -0.42 -0.04 2.34 1.94 2bvlA1 GLU 367 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 2bvlA1 ALA 368 H 0.05 0.66 0.30 -0.55 8.40 8.86 2bvlA1 ALA 368 HA 0.05 0.15 0.64 -0.75 4.34 4.42 2bvlA1 ALA 368 HB3 0.07 0.00 -0.12 -0.04 1.41 1.32 2bvlA1 SER 369 H 0.06 0.14 0.18 -0.55 8.46 8.30 2bvlA1 SER 369 HA 0.05 0.30 0.62 -0.75 4.49 4.70 2bvlA1 SER 369 HB2 0.04 0.57 0.28 -0.04 3.95 4.79 2bvlA1 SER 369 HB3 0.07 -0.10 0.23 -0.04 3.93 4.08 2bvlA1 PRO 370 HA 0.07 0.15 0.58 -0.51 4.44 4.72 2bvlA1 PRO 370 HB2 0.06 -0.09 0.05 -0.04 2.28 2.26 2bvlA1 PRO 370 HB3 0.06 0.07 0.18 -0.04 2.02 2.29 2bvlA1 PRO 370 HG2 0.05 -0.02 0.18 -0.04 2.03 2.20 2bvlA1 PRO 370 HG3 0.05 0.08 0.17 -0.04 2.03 2.29 2bvlA1 PRO 370 HD2 0.05 0.16 0.36 -0.04 3.68 4.21 2bvlA1 PRO 370 HD3 0.05 0.25 0.43 -0.04 3.65 4.34 2bvlA1 LEU 371 H 0.06 0.10 -0.49 -0.55 8.37 7.49 2bvlA1 LEU 371 HA 0.07 0.06 0.75 -0.75 4.35 4.47 2bvlA1 LEU 371 HB2 0.05 0.06 0.04 -0.04 1.64 1.74 2bvlA1 LEU 371 HB3 -0.04 0.02 0.03 -0.04 1.64 1.60 2bvlA1 LEU 371 HG 0.02 -0.05 -0.11 -0.04 1.64 1.45 2bvlA1 LEU 371 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 2bvlA1 LEU 371 HD23 -0.22 0.01 -0.05 -0.04 0.89 0.58 2bvlA1 GLU 372 H 0.10 0.49 -0.06 -0.55 8.60 8.59 2bvlA1 GLU 372 HA 0.19 0.12 0.56 -0.75 4.29 4.41 2bvlA1 GLU 372 HB2 0.37 0.10 -0.03 -0.04 2.09 2.49 2bvlA1 GLU 372 HB3 0.19 -0.04 -0.05 -0.04 1.99 2.06 2bvlA1 GLU 372 HG2 0.11 0.11 0.15 -0.04 2.34 2.67 2bvlA1 GLU 372 HG3 0.15 0.01 -0.34 -0.04 2.34 2.12 2bvlA1 VAL 373 H 0.27 0.27 0.17 -0.55 8.24 8.40 2bvlA1 VAL 373 HA 0.15 0.27 0.76 -0.75 4.13 4.56 2bvlA1 VAL 373 HB 0.20 -0.07 0.05 -0.04 2.12 2.25 2bvlA1 VAL 373 HG13 0.22 0.02 -0.16 -0.04 0.97 1.00 2bvlA1 VAL 373 HG23 0.06 -0.04 -0.14 -0.04 0.95 0.80 2bvlA1 LYS 374 H 0.16 0.61 0.27 -0.55 8.42 8.91 2bvlA1 LYS 374 HA 0.22 0.42 0.92 -0.75 4.32 5.12 2bvlA1 LYS 374 HB2 0.12 -0.11 0.05 -0.04 1.87 1.89 2bvlA1 LYS 374 HB3 0.13 0.03 -0.27 -0.04 1.79 1.64 2bvlA1 LYS 374 HG2 0.12 0.10 -0.13 -0.04 1.46 1.50 2bvlA1 LYS 374 HG3 0.13 -0.12 -0.09 -0.04 1.46 1.34 2bvlA1 LYS 374 HD2 0.08 -0.06 -0.05 -0.04 1.69 1.62 2bvlA1 LYS 374 HD3 0.08 -0.01 -0.06 -0.04 1.68 1.65 2bvlA1 LYS 374 HE2 0.04 0.13 -0.02 -0.04 2.99 3.09 2bvlA1 LYS 374 HE3 0.06 -0.11 0.02 -0.04 2.99 2.91 2bvlA1 ILE 375 H 0.20 0.67 0.33 -0.55 8.25 8.90 2bvlA1 ILE 375 HA 0.08 0.24 0.97 -0.75 4.18 4.71 2bvlA1 ILE 375 HB 0.19 -0.01 -0.19 -0.04 1.89 1.83 2bvlA1 ILE 375 HG12 -0.11 0.06 -0.07 -0.04 1.49 1.33 2bvlA1 ILE 375 HG13 -0.13 0.09 0.07 -0.04 1.21 1.20 2bvlA1 ILE 375 HG23 0.16 0.03 -0.09 -0.04 0.93 0.99 2bvlA1 ILE 375 HD13 -0.34 -0.06 -0.17 -0.04 0.88 0.28 2bvlA1 ALA 376 H 0.05 0.46 0.33 -0.55 8.40 8.70 2bvlA1 ALA 376 HA 0.17 0.08 0.62 -0.75 4.34 4.46 2bvlA1 ALA 376 HB3 0.10 0.01 0.14 -0.04 1.41 1.62 2bvlA1 PHE 377 H 0.27 0.24 0.24 -0.55 8.34 8.54 2bvlA1 PHE 377 HA 0.06 0.25 0.83 -0.75 4.62 5.00 2bvlA1 PHE 377 HB2 0.06 0.00 0.06 -0.04 3.15 3.23 2bvlA1 PHE 377 HB3 0.06 0.01 -0.10 -0.04 3.06 2.98 2bvlA1 PHE 377 HD2 0.06 0.06 -0.17 -0.04 7.28 7.20 2bvlA1 PHE 377 HE2 0.06 0.05 -0.16 -0.04 7.38 7.28 2bvlA1 PHE 377 HZ 0.07 -0.07 -0.36 -0.04 7.32 6.92 2bvlA1 ASN 378 H 0.11 0.74 0.25 -0.55 8.53 9.08 2bvlA1 ASN 378 HA 0.15 0.19 0.39 -0.75 4.76 4.74 2bvlA1 ASN 378 HB2 0.10 -0.12 0.19 -0.04 2.88 3.01 2bvlA1 ASN 378 HB3 0.10 0.12 0.01 -0.04 2.79 2.98 2bvlA1 ASN 378 HD21 0.07 0.02 -0.11 -0.04 7.03 6.96 2bvlA1 ASN 378 HD22 0.08 0.05 -0.08 -0.04 7.74 7.75 2bvlA1 SER 379 H 0.10 0.16 0.12 -0.55 8.46 8.29 2bvlA1 SER 379 HA 0.11 0.11 0.35 -0.75 4.49 4.30 2bvlA1 SER 379 HB2 0.07 0.06 0.08 -0.04 3.95 4.12 2bvlA1 SER 379 HB3 0.08 -0.02 0.13 -0.04 3.93 4.09 2bvlA1 LYS 380 H 0.08 -0.01 -0.43 -0.55 8.42 7.51 2bvlA1 LYS 380 HA 0.07 0.23 0.84 -0.75 4.32 4.70 2bvlA1 LYS 380 HB2 0.05 -0.03 -0.04 -0.04 1.87 1.81 2bvlA1 LYS 380 HB3 0.05 0.03 0.07 -0.04 1.79 1.89 2bvlA1 LYS 380 HG2 0.05 -0.08 -0.16 -0.04 1.46 1.24 2bvlA1 LYS 380 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.41 2bvlA1 LYS 380 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2bvlA1 LYS 380 HD3 0.05 0.08 0.04 -0.04 1.68 1.80 2bvlA1 LYS 380 HE2 0.05 0.02 -0.09 -0.04 2.99 2.92 2bvlA1 LYS 380 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2bvlA1 GLY 381 H 0.11 0.55 -0.13 -0.55 8.43 8.42 2bvlA1 GLY 381 HA2 0.14 0.03 0.24 -0.51 4.01 3.91 2bvlA1 GLY 381 HA3 -0.02 0.17 0.92 -0.51 4.01 4.58 2bvlA1 ILE 382 H -0.32 0.10 0.10 -0.55 8.25 7.58 2bvlA1 ILE 382 HA -0.80 0.30 0.55 -0.75 4.18 3.48 2bvlA1 ILE 382 HB -0.21 0.04 -0.00 -0.04 1.89 1.68 2bvlA1 ILE 382 HG12 -0.11 -0.03 0.05 -0.04 1.49 1.36 2bvlA1 ILE 382 HG13 -0.10 -0.08 -0.10 -0.04 1.21 0.88 2bvlA1 ILE 382 HG23 -0.44 0.02 -0.04 -0.04 0.93 0.42 2bvlA1 ILE 382 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 2bvlA1 ILE 383 H -0.17 0.77 0.16 -0.55 8.25 8.46 2bvlA1 ILE 383 HA -0.08 0.03 0.53 -0.75 4.18 3.92 2bvlA1 ILE 383 HB -0.01 0.12 -0.24 -0.04 1.89 1.72 2bvlA1 ILE 383 HG12 0.05 -0.17 -0.15 -0.04 1.49 1.18 2bvlA1 ILE 383 HG13 0.03 -0.02 0.04 -0.04 1.21 1.22 2bvlA1 ILE 383 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 2bvlA1 ILE 383 HD13 0.09 0.01 -0.08 -0.04 0.88 0.86 2bvlA1 ASN 384 H -0.14 0.14 0.04 -0.55 8.53 8.03 2bvlA1 ASN 384 HA -0.22 0.27 0.52 -0.75 4.76 4.57 2bvlA1 ASN 384 HB2 -0.47 0.08 0.09 -0.04 2.88 2.54 2bvlA1 ASN 384 HB3 -0.86 -0.01 -0.01 -0.04 2.79 1.87 2bvlA1 ASN 384 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.83 2bvlA1 ASN 384 HD22 -0.08 0.12 -0.00 -0.04 7.74 7.73 2bvlA1 GLN 385 H 0.03 0.13 -0.72 -0.55 8.47 7.36 2bvlA1 GLN 385 HA 0.20 0.08 0.53 -0.75 4.36 4.41 2bvlA1 GLN 385 HB2 0.15 -0.04 0.08 -0.04 2.15 2.29 2bvlA1 GLN 385 HB3 0.12 -0.06 -0.02 -0.04 2.02 2.02 2bvlA1 GLN 385 HG2 0.09 0.03 -0.12 -0.04 2.40 2.36 2bvlA1 GLN 385 HG3 0.12 0.05 -0.24 -0.04 2.39 2.29 2bvlA1 GLN 385 HE21 0.12 0.03 -0.05 -0.04 6.97 7.03 2bvlA1 GLN 385 HE22 0.14 -0.05 -0.05 -0.04 7.69 7.69 2bvlA1 GLY 386 H 0.06 0.21 -0.10 -0.55 8.43 8.06 2bvlA1 GLY 386 HA2 0.03 0.42 0.66 -0.51 4.01 4.61 2bvlA1 GLY 386 HA3 0.07 -0.02 0.33 -0.51 4.01 3.88 2bvlA1 LEU 387 H 0.08 0.69 0.27 -0.55 8.37 8.86 2bvlA1 LEU 387 HA 0.09 0.31 0.78 -0.75 4.35 4.77 2bvlA1 LEU 387 HB2 0.14 -0.10 0.00 -0.04 1.64 1.65 2bvlA1 LEU 387 HB3 0.12 0.05 0.05 -0.04 1.64 1.82 2bvlA1 LEU 387 HG 0.03 -0.05 -0.53 -0.04 1.64 1.05 2bvlA1 LEU 387 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2bvlA1 LEU 387 HD23 -0.14 -0.00 0.04 -0.04 0.89 0.74 2bvlA1 ILE 388 H 0.12 0.63 0.29 -0.55 8.25 8.73 2bvlA1 ILE 388 HA 0.08 0.31 1.05 -0.75 4.18 4.86 2bvlA1 ILE 388 HB 0.09 -0.08 0.07 -0.04 1.89 1.93 2bvlA1 ILE 388 HG12 0.04 0.10 -0.04 -0.04 1.49 1.55 2bvlA1 ILE 388 HG13 0.06 -0.11 -0.47 -0.04 1.21 0.65 2bvlA1 ILE 388 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 2bvlA1 ILE 388 HD13 0.07 -0.00 -0.10 -0.04 0.88 0.81 2bvlA1 SER 389 H 0.09 0.78 0.34 -0.55 8.46 9.12 2bvlA1 SER 389 HA 0.09 0.09 0.64 -0.75 4.49 4.56 2bvlA1 SER 389 HB2 0.09 -0.07 -0.08 -0.04 3.95 3.86 2bvlA1 SER 389 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.87 2bvlA1 VAL 390 H 0.07 0.18 0.11 -0.55 8.24 8.05 2bvlA1 VAL 390 HA 0.06 0.01 0.83 -0.75 4.13 4.27 2bvlA1 VAL 390 HB 0.05 0.06 0.12 -0.04 2.12 2.31 2bvlA1 VAL 390 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 2bvlA1 VAL 390 HG23 0.06 0.05 -0.11 -0.04 0.95 0.91 2bvlA1 LYS 391 H 0.05 0.10 0.17 -0.55 8.42 8.18 2bvlA1 LYS 391 HA 0.05 0.16 0.34 -0.75 4.32 4.12 2bvlA1 LYS 391 HB2 0.04 0.10 -0.11 -0.04 1.87 1.87 2bvlA1 LYS 391 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 2bvlA1 LYS 391 HG2 0.04 0.02 -0.13 -0.04 1.46 1.35 2bvlA1 LYS 391 HG3 0.04 0.01 -0.45 -0.04 1.46 1.02 2bvlA1 LYS 391 HD2 0.03 0.05 -0.02 -0.04 1.69 1.72 2bvlA1 LYS 391 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 2bvlA1 LYS 391 HE2 0.03 0.14 0.04 -0.04 2.99 3.17 2bvlA1 LYS 391 HE3 0.03 -0.07 0.02 -0.04 2.99 2.93 2bvlA1 ASP 392 H 0.03 0.61 0.35 -0.55 8.40 8.85 2bvlA1 ASP 392 HA 0.01 -0.05 0.38 -0.75 4.63 4.22 2bvlA1 ASP 392 HB2 0.03 0.01 -0.10 -0.04 2.71 2.61 2bvlA1 ASP 392 HB3 0.04 0.08 -0.10 -0.04 2.70 2.68 2bvlA1 SER 393 H 0.04 0.29 -0.35 -0.55 8.46 7.89 2bvlA1 SER 393 HA 0.08 0.23 0.45 -0.75 4.49 4.49 2bvlA1 SER 393 HB2 0.08 -0.09 -0.21 -0.04 3.95 3.70 2bvlA1 SER 393 HB3 0.07 0.12 0.10 -0.04 3.93 4.17 2bvlA1 TYR 394 H 0.17 0.52 0.32 -0.55 8.29 8.75 2bvlA1 TYR 394 HA -0.02 0.07 0.41 -0.75 4.56 4.27 2bvlA1 TYR 394 HB2 -0.03 0.03 0.25 -0.04 3.06 3.27 2bvlA1 TYR 394 HB3 -0.11 0.13 0.24 -0.04 2.98 3.20 2bvlA1 TYR 394 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.01 2bvlA1 TYR 394 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 2bvlA1 CYS 395 H 0.09 0.44 -0.17 -0.55 8.50 8.31 2bvlA1 CYS 395 HA -0.08 0.04 0.47 -0.75 4.58 4.26 2bvlA1 CYS 395 HB2 0.08 -0.04 -0.03 -0.04 2.97 2.93 2bvlA1 CYS 395 HB3 -0.02 -0.03 -0.10 -0.04 2.97 2.78 2bvlA1 SER 396 H -0.02 0.22 -0.47 -0.55 8.46 7.64 2bvlA1 SER 396 HA -0.11 0.00 0.38 -0.75 4.49 4.02 2bvlA1 SER 396 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 2bvlA1 SER 396 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 2bvlA1 ASN 397 H -0.12 0.48 -0.26 -0.55 8.53 8.09 2bvlA1 ASN 397 HA -0.12 -0.03 0.51 -0.75 4.76 4.37 2bvlA1 ASN 397 HB2 -0.28 0.25 0.14 -0.04 2.88 2.94 2bvlA1 ASN 397 HB3 -0.19 -0.06 0.01 -0.04 2.79 2.50 2bvlA1 ASN 397 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.89 2bvlA1 ASN 397 HD22 -0.10 0.18 -0.07 -0.04 7.74 7.71 2bvlA1 LEU 398 H -0.22 0.43 -0.09 -0.55 8.37 7.94 2bvlA1 LEU 398 HA -0.18 0.02 0.52 -0.75 4.35 3.95 2bvlA1 LEU 398 HB2 -0.18 0.05 0.21 -0.04 1.64 1.69 2bvlA1 LEU 398 HB3 -0.17 -0.08 0.08 -0.04 1.64 1.43 2bvlA1 LEU 398 HG -0.30 0.16 -0.01 -0.04 1.64 1.45 2bvlA1 LEU 398 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 2bvlA1 LEU 398 HD23 -0.09 -0.01 0.04 -0.04 0.89 0.78 2bvlA1 ILE 399 H -0.24 0.67 -0.15 -0.55 8.25 7.98 2bvlA1 ILE 399 HA -0.35 0.07 0.51 -0.75 4.18 3.66 2bvlA1 ILE 399 HB -0.36 0.09 0.13 -0.04 1.89 1.71 2bvlA1 ILE 399 HG12 -0.77 -0.07 -0.03 -0.04 1.49 0.58 2bvlA1 ILE 399 HG13 -0.41 0.06 0.02 -0.04 1.21 0.84 2bvlA1 ILE 399 HG23 -0.88 -0.02 -0.20 -0.04 0.93 -0.22 2bvlA1 ILE 399 HD13 -0.34 -0.02 -0.14 -0.04 0.88 0.34 2bvlA1 VAL 400 H -0.18 0.63 0.00 -0.55 8.24 8.14 2bvlA1 VAL 400 HA -0.12 -0.02 0.39 -0.75 4.13 3.63 2bvlA1 VAL 400 HB -0.11 0.13 0.17 -0.04 2.12 2.27 2bvlA1 VAL 400 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.73 2bvlA1 VAL 400 HG23 -0.10 0.03 -0.01 -0.04 0.95 0.83 2bvlA1 LYS 401 H -0.13 0.50 -0.29 -0.55 8.42 7.95 2bvlA1 LYS 401 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 2bvlA1 LYS 401 HB2 -0.09 0.01 0.09 -0.04 1.87 1.83 2bvlA1 LYS 401 HB3 -0.12 0.14 0.13 -0.04 1.79 1.90 2bvlA1 LYS 401 HG2 -0.08 -0.02 -0.17 -0.04 1.46 1.16 2bvlA1 LYS 401 HG3 -0.07 -0.07 0.02 -0.04 1.46 1.31 2bvlA1 LYS 401 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 2bvlA1 LYS 401 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 2bvlA1 LYS 401 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2bvlA1 LYS 401 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 2bvlA1 GLN 402 H -0.15 0.49 -0.14 -0.55 8.47 8.11 2bvlA1 GLN 402 HA -0.12 -0.01 0.59 -0.75 4.36 4.06 2bvlA1 GLN 402 HB2 -0.21 0.13 0.29 -0.04 2.15 2.33 2bvlA1 GLN 402 HB3 -0.17 -0.05 0.04 -0.04 2.02 1.80 2bvlA1 GLN 402 HG2 -0.16 0.06 0.10 -0.04 2.40 2.36 2bvlA1 GLN 402 HG3 -0.20 0.01 0.02 -0.04 2.39 2.18 2bvlA1 GLN 402 HE21 -0.12 0.26 -0.03 -0.04 6.97 7.04 2bvlA1 GLN 402 HE22 -0.11 -0.10 -0.05 -0.04 7.69 7.38 2bvlA1 ILE 403 H -0.11 0.62 -0.02 -0.55 8.25 8.19 2bvlA1 ILE 403 HA 0.03 0.21 0.51 -0.75 4.18 4.18 2bvlA1 ILE 403 HB -0.03 0.12 0.18 -0.04 1.89 2.11 2bvlA1 ILE 403 HG12 -0.03 0.03 0.12 -0.04 1.49 1.56 2bvlA1 ILE 403 HG13 -0.15 0.17 0.06 -0.04 1.21 1.25 2bvlA1 ILE 403 HG23 0.15 -0.03 -0.09 -0.04 0.93 0.91 2bvlA1 ILE 403 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.67 2bvlA1 GLU 404 H -0.03 0.57 -0.08 -0.55 8.60 8.52 2bvlA1 GLU 404 HA 0.04 -0.03 0.41 -0.75 4.29 3.96 2bvlA1 GLU 404 HB2 -0.04 0.10 0.12 -0.04 2.09 2.22 2bvlA1 GLU 404 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.90 2bvlA1 GLU 404 HG2 -0.05 -0.03 -0.08 -0.04 2.34 2.14 2bvlA1 GLU 404 HG3 -0.04 0.16 0.05 -0.04 2.34 2.46 2bvlA1 ASN 405 H -0.04 0.58 -0.19 -0.55 8.53 8.33 2bvlA1 ASN 405 HA -0.02 0.03 0.57 -0.75 4.76 4.59 2bvlA1 ASN 405 HB2 -0.06 0.01 0.13 -0.04 2.88 2.92 2bvlA1 ASN 405 HB3 -0.09 0.10 0.17 -0.04 2.79 2.93 2bvlA1 ASN 405 HD21 -0.09 -0.02 -0.05 -0.04 7.03 6.83 2bvlA1 ASN 405 HD22 -0.13 0.04 -0.08 -0.04 7.74 7.53 2bvlA1 ARG 406 H -0.04 0.61 -0.12 -0.55 8.46 8.36 2bvlA1 ARG 406 HA -0.07 0.01 0.51 -0.75 4.34 4.03 2bvlA1 ARG 406 HB2 -0.01 0.18 0.30 -0.04 1.90 2.33 2bvlA1 ARG 406 HB3 0.11 -0.12 0.10 -0.04 1.80 1.85 2bvlA1 ARG 406 HG2 -0.81 -0.08 0.08 -0.04 1.67 0.83 2bvlA1 ARG 406 HG3 -0.30 0.01 0.07 -0.04 1.67 1.41 2bvlA1 ARG 406 HD2 -0.09 0.01 -0.14 -0.04 3.22 2.96 2bvlA1 ARG 406 HD3 -0.03 0.19 0.09 -0.04 3.22 3.43 2bvlA1 TYR 407 H 0.20 0.72 0.03 -0.55 8.29 8.69 2bvlA1 TYR 407 HA -0.02 -0.02 0.51 -0.75 4.56 4.27 2bvlA1 TYR 407 HB2 -0.03 0.13 0.13 -0.04 3.06 3.25 2bvlA1 TYR 407 HB3 -0.04 -0.04 -0.04 -0.04 2.98 2.82 2bvlA1 TYR 407 HD2 -0.05 0.16 -0.02 -0.04 7.15 7.19 2bvlA1 TYR 407 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 2bvlA1 LYS 408 H 0.08 0.50 -0.29 -0.55 8.42 8.15 2bvlA1 LYS 408 HA 0.04 -0.02 0.43 -0.75 4.32 4.02 2bvlA1 LYS 408 HB2 0.02 0.01 0.13 -0.04 1.87 1.98 2bvlA1 LYS 408 HB3 0.01 0.14 0.19 -0.04 1.79 2.09 2bvlA1 LYS 408 HG2 0.01 0.01 -0.30 -0.04 1.46 1.14 2bvlA1 LYS 408 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2bvlA1 LYS 408 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 2bvlA1 LYS 408 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2bvlA1 LYS 408 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2bvlA1 LYS 408 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2bvlA1 ILE 409 H 0.05 0.46 -0.24 -0.55 8.25 7.97 2bvlA1 ILE 409 HA 0.04 0.05 0.44 -0.75 4.18 3.96 2bvlA1 ILE 409 HB 0.20 0.11 0.16 -0.04 1.89 2.31 2bvlA1 ILE 409 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 2bvlA1 ILE 409 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 2bvlA1 ILE 409 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.89 2bvlA1 ILE 409 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.74 2bvlA1 LEU 410 H 0.03 0.50 -0.08 -0.55 8.37 8.28 2bvlA1 LEU 410 HA -0.00 0.02 0.42 -0.75 4.35 4.03 2bvlA1 LEU 410 HB2 -0.24 0.01 0.09 -0.04 1.64 1.46 2bvlA1 LEU 410 HB3 -0.18 0.09 0.21 -0.04 1.64 1.72 2bvlA1 LEU 410 HG -0.33 0.00 -0.36 -0.04 1.64 0.91 2bvlA1 LEU 410 HD13 -0.37 -0.02 -0.01 -0.04 0.93 0.49 2bvlA1 LEU 410 HD23 -0.97 -0.02 -0.06 -0.04 0.89 -0.20 2bvlA1 ASN 411 H -0.00 0.72 -0.10 -0.55 8.53 8.60 2bvlA1 ASN 411 HA -0.06 -0.06 0.32 -0.75 4.76 4.20 2bvlA1 ASN 411 HB2 0.02 0.16 0.10 -0.04 2.88 3.12 2bvlA1 ASN 411 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.74 2bvlA1 ASN 411 HD21 0.09 -0.09 -0.06 -0.04 7.03 6.94 2bvlA1 ASN 411 HD22 0.04 0.02 -0.10 -0.04 7.74 7.67 2bvlA1 ASN 412 H 0.02 0.41 -0.37 -0.55 8.53 8.04 2bvlA1 ASN 412 HA 0.01 0.01 0.42 -0.75 4.76 4.45 2bvlA1 ASN 412 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 2bvlA1 ASN 412 HB3 0.03 0.15 0.13 -0.04 2.79 3.05 2bvlA1 ASN 412 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.88 2bvlA1 ASN 412 HD22 0.02 0.05 -0.10 -0.04 7.74 7.67 2bvlA1 SER 413 H 0.07 0.33 -0.24 -0.55 8.46 8.08 2bvlA1 SER 413 HA 0.07 0.13 0.73 -0.75 4.49 4.67 2bvlA1 SER 413 HB2 0.22 0.08 0.10 -0.04 3.95 4.31 2bvlA1 SER 413 HB3 0.15 -0.04 0.02 -0.04 3.93 4.02 2bvlA1 LEU 414 H 0.05 0.48 0.06 -0.55 8.37 8.41 2bvlA1 LEU 414 HA -0.20 0.02 0.36 -0.75 4.35 3.78 2bvlA1 LEU 414 HB2 -0.46 0.03 0.02 -0.04 1.64 1.20 2bvlA1 LEU 414 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.42 2bvlA1 LEU 414 HG -0.18 0.00 -0.24 -0.04 1.64 1.19 2bvlA1 LEU 414 HD13 -0.81 -0.01 -0.04 -0.04 0.93 0.04 2bvlA1 LEU 414 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.57 2bvlA1 ASN 415 H -0.02 0.59 -0.03 -0.55 8.53 8.52 2bvlA1 ASN 415 HA -0.03 -0.02 0.25 -0.75 4.76 4.21 2bvlA1 ASN 415 HB2 -0.01 0.19 0.12 -0.04 2.88 3.15 2bvlA1 ASN 415 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2bvlA1 ASN 415 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 2bvlA1 ASN 415 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 2bvlA1 PRO 416 HA 0.01 0.02 0.35 -0.51 4.44 4.31 2bvlA1 PRO 416 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 2bvlA1 PRO 416 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2bvlA1 PRO 416 HG2 0.02 0.19 0.08 -0.04 2.03 2.27 2bvlA1 PRO 416 HG3 0.01 -0.04 0.04 -0.04 2.03 2.00 2bvlA1 PRO 416 HD2 0.03 0.09 -0.60 -0.04 3.68 3.15 2bvlA1 PRO 416 HD3 0.01 0.10 0.02 -0.04 3.65 3.74 2bvlA1 ALA 417 H 0.03 0.35 -0.38 -0.55 8.40 7.85 2bvlA1 ALA 417 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 2bvlA1 ALA 417 HB3 0.05 0.03 0.08 -0.04 1.41 1.54 2bvlA1 ILE 418 H -0.01 0.56 -0.02 -0.55 8.25 8.23 2bvlA1 ILE 418 HA 0.07 0.01 0.44 -0.75 4.18 3.94 2bvlA1 ILE 418 HB -0.00 0.06 0.08 -0.04 1.89 1.99 2bvlA1 ILE 418 HG12 0.14 -0.03 0.00 -0.04 1.49 1.57 2bvlA1 ILE 418 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 2bvlA1 ILE 418 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2bvlA1 ILE 418 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 2bvlA1 SER 419 H 0.01 0.43 -0.26 -0.55 8.46 8.10 2bvlA1 SER 419 HA 0.01 0.00 0.25 -0.75 4.49 4.00 2bvlA1 SER 419 HB2 0.00 -0.09 0.03 -0.04 3.95 3.85 2bvlA1 SER 419 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2bvlA1 GLU 420 H 0.02 0.41 -0.15 -0.55 8.60 8.33 2bvlA1 GLU 420 HA 0.01 -0.04 0.60 -0.75 4.29 4.11 2bvlA1 GLU 420 HB2 0.02 0.19 0.14 -0.04 2.09 2.40 2bvlA1 GLU 420 HB3 0.01 -0.12 0.03 -0.04 1.99 1.86 2bvlA1 GLU 420 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2bvlA1 GLU 420 HG3 0.01 0.30 0.11 -0.04 2.34 2.72 2bvlA1 ASP 421 H 0.02 0.06 -0.02 -0.55 8.40 7.92 2bvlA1 ASP 421 HA 0.05 0.35 0.56 -0.75 4.63 4.84 2bvlA1 ASP 421 HB2 0.02 0.08 0.03 -0.04 2.71 2.81 2bvlA1 ASP 421 HB3 0.03 -0.09 0.18 -0.04 2.70 2.77 2bvlA1 ASN 422 H 0.06 0.50 -0.22 -0.55 8.53 8.32 2bvlA1 ASN 422 HA 0.05 0.13 0.76 -0.75 4.76 4.94 2bvlA1 ASN 422 HB2 0.01 0.10 -0.09 -0.04 2.88 2.85 2bvlA1 ASN 422 HB3 0.01 -0.21 0.08 -0.04 2.79 2.63 2bvlA1 ASN 422 HD21 0.01 0.00 -0.12 -0.04 7.03 6.89 2bvlA1 ASN 422 HD22 0.02 0.05 -0.07 -0.04 7.74 7.69 2bvlA1 ASP 423 H 0.04 0.04 0.12 -0.55 8.40 8.05 2bvlA1 ASP 423 HA 0.20 0.22 0.43 -0.75 4.63 4.73 2bvlA1 ASP 423 HB2 0.11 -0.05 0.21 -0.04 2.71 2.94 2bvlA1 ASP 423 HB3 0.08 0.12 0.14 -0.04 2.70 2.99 2bvlA1 PHE 424 H 0.21 0.20 0.17 -0.55 8.34 8.37 2bvlA1 PHE 424 HA -0.97 0.16 0.39 -0.75 4.62 3.45 2bvlA1 PHE 424 HB2 -0.07 0.11 0.17 -0.04 3.15 3.31 2bvlA1 PHE 424 HB3 -0.08 -0.08 0.17 -0.04 3.06 3.03 2bvlA1 PHE 424 HD2 -0.33 0.00 -0.04 -0.04 7.28 6.87 2bvlA1 PHE 424 HE2 -0.08 0.01 -0.11 -0.04 7.38 7.16 2bvlA1 PHE 424 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 2bvlA1 ASN 425 H -0.03 0.09 -0.10 -0.55 8.53 7.94 2bvlA1 ASN 425 HA -0.48 0.11 0.38 -0.75 4.76 4.02 2bvlA1 ASN 425 HB2 -0.04 -0.04 0.07 -0.04 2.88 2.83 2bvlA1 ASN 425 HB3 -0.09 0.06 -0.06 -0.04 2.79 2.66 2bvlA1 ASN 425 HD21 0.09 0.04 -0.00 -0.04 7.03 7.12 2bvlA1 ASN 425 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2bvlA1 THR 426 H -0.09 0.05 -0.15 -0.55 8.28 7.53 2bvlA1 THR 426 HA -0.08 0.07 0.50 -0.75 4.39 4.14 2bvlA1 THR 426 HB -0.04 0.08 -0.04 -0.04 4.32 4.28 2bvlA1 THR 426 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 2bvlA1 THR 427 H -0.18 0.54 -0.33 -0.55 8.28 7.75 2bvlA1 THR 427 HA -0.05 0.12 0.31 -0.75 4.39 4.01 2bvlA1 THR 427 HB -0.41 0.02 0.09 -0.04 4.32 3.97 2bvlA1 THR 427 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.92 2bvlA1 THR 428 H -0.41 0.63 -0.04 -0.55 8.28 7.91 2bvlA1 THR 428 HA -0.04 0.01 0.39 -0.75 4.39 3.99 2bvlA1 THR 428 HB -0.47 0.07 0.18 -0.04 4.32 4.06 2bvlA1 THR 428 HG23 -0.18 -0.01 -0.08 -0.04 1.22 0.91 2bvlA1 ASN 429 H -0.15 0.51 -0.24 -0.55 8.53 8.11 2bvlA1 ASN 429 HA -0.09 -0.01 0.33 -0.75 4.76 4.23 2bvlA1 ASN 429 HB2 -0.07 0.12 0.12 -0.04 2.88 3.00 2bvlA1 ASN 429 HB3 -0.06 -0.05 0.00 -0.04 2.79 2.64 2bvlA1 ASN 429 HD21 -0.07 -0.08 -0.07 -0.04 7.03 6.76 2bvlA1 ASN 429 HD22 -0.07 -0.04 -0.04 -0.04 7.74 7.56 2bvlA1 THR 430 H -0.04 0.47 -0.32 -0.55 8.28 7.85 2bvlA1 THR 430 HA -0.02 0.01 0.44 -0.75 4.39 4.07 2bvlA1 THR 430 HB 0.01 0.16 0.23 -0.04 4.32 4.67 2bvlA1 THR 430 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2bvlA1 PHE 431 H 0.13 0.63 -0.04 -0.55 8.34 8.49 2bvlA1 PHE 431 HA -0.05 0.10 0.36 -0.75 4.62 4.27 2bvlA1 PHE 431 HB2 -0.04 0.02 0.07 -0.04 3.15 3.15 2bvlA1 PHE 431 HB3 -0.08 0.13 0.19 -0.04 3.06 3.25 2bvlA1 PHE 431 HD2 -0.05 0.05 -0.16 -0.04 7.28 7.08 2bvlA1 PHE 431 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 2bvlA1 PHE 431 HZ -0.11 -0.03 -0.14 -0.04 7.32 6.99 2bvlA1 ILE 432 H -0.11 0.67 -0.03 -0.55 8.25 8.23 2bvlA1 ILE 432 HA -0.51 -0.01 0.52 -0.75 4.18 3.42 2bvlA1 ILE 432 HB -0.15 0.06 0.12 -0.04 1.89 1.88 2bvlA1 ILE 432 HG12 -0.32 -0.13 0.11 -0.04 1.49 1.12 2bvlA1 ILE 432 HG13 -0.16 0.22 0.14 -0.04 1.21 1.37 2bvlA1 ILE 432 HG23 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2bvlA1 ILE 432 HD13 -0.11 -0.00 -0.02 -0.04 0.88 0.71 2bvlA1 ASP 433 H -0.09 0.61 -0.21 -0.55 8.40 8.16 2bvlA1 ASP 433 HA -0.08 -0.04 0.38 -0.75 4.63 4.14 2bvlA1 ASP 433 HB2 -0.04 0.17 0.22 -0.04 2.71 3.01 2bvlA1 ASP 433 HB3 -0.04 -0.08 0.06 -0.04 2.70 2.60 2bvlA1 SER 434 H -0.06 0.48 -0.26 -0.55 8.46 8.06 2bvlA1 SER 434 HA -0.03 0.01 0.43 -0.75 4.49 4.15 2bvlA1 SER 434 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 2bvlA1 SER 434 HB3 0.02 0.12 0.20 -0.04 3.93 4.23 2bvlA1 ILE 435 H -0.23 0.72 0.07 -0.55 8.25 8.26 2bvlA1 ILE 435 HA -0.12 -0.01 0.45 -0.75 4.18 3.74 2bvlA1 ILE 435 HB -0.38 0.09 0.21 -0.04 1.89 1.76 2bvlA1 ILE 435 HG12 -0.87 0.30 0.04 -0.04 1.49 0.92 2bvlA1 ILE 435 HG13 -0.88 -0.12 -0.09 -0.04 1.21 0.08 2bvlA1 ILE 435 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.52 2bvlA1 ILE 435 HD13 -0.07 -0.02 -0.00 -0.04 0.88 0.74 2bvlA1 MET 436 H -0.14 0.73 -0.22 -0.55 8.47 8.29 2bvlA1 MET 436 HA -0.08 -0.06 0.38 -0.75 4.52 4.01 2bvlA1 MET 436 HB2 -0.08 0.18 0.16 -0.04 2.15 2.37 2bvlA1 MET 436 HB3 -0.06 -0.07 0.00 -0.04 2.03 1.86 2bvlA1 MET 436 HG2 -0.09 -0.09 -0.00 -0.04 2.63 2.40 2bvlA1 MET 436 HG3 -0.13 0.21 0.02 -0.04 2.56 2.62 2bvlA1 MET 436 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 2bvlA1 ALA 437 H -0.06 0.49 -0.08 -0.55 8.40 8.20 2bvlA1 ALA 437 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 2bvlA1 ALA 437 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 2bvlA1 GLU 438 H -0.04 0.35 -0.44 -0.55 8.60 7.92 2bvlA1 GLU 438 HA -0.01 0.08 0.62 -0.75 4.29 4.22 2bvlA1 GLU 438 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 2bvlA1 GLU 438 HB3 0.00 -0.12 0.04 -0.04 1.99 1.87 2bvlA1 GLU 438 HG2 -0.01 0.16 -0.05 -0.04 2.34 2.40 2bvlA1 GLU 438 HG3 0.00 -0.06 -0.08 -0.04 2.34 2.15 2bvlA1 ALA 439 H -0.03 0.33 -0.14 -0.55 8.40 8.01 2bvlA1 ALA 439 HA 0.01 -0.10 0.43 -0.75 4.34 3.92 2bvlA1 ALA 439 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 2bvlA1 ASN 440 H 0.01 -0.05 0.15 -0.55 8.53 8.09 2bvlA1 ASN 440 HA -0.00 0.30 0.66 -0.75 4.76 4.97 2bvlA1 ASN 440 HB2 0.00 -0.17 0.23 -0.04 2.88 2.90 2bvlA1 ASN 440 HB3 0.00 0.23 0.03 -0.04 2.79 3.01 2bvlA1 ASN 440 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2bvlA1 ASN 440 HD22 0.00 0.18 -0.03 -0.04 7.74 7.84 2bvlA1 ALA 441 H 0.00 0.22 0.16 -0.55 8.40 8.23 2bvlA1 ALA 441 HA 0.01 0.12 0.53 -0.75 4.34 4.24 2bvlA1 ALA 441 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2bvlA1 ASP 442 H 0.01 0.12 -0.08 -0.55 8.40 7.90 2bvlA1 ASP 442 HA 0.02 0.29 0.86 -0.75 4.63 5.04 2bvlA1 ASP 442 HB2 0.02 -0.00 0.15 -0.04 2.71 2.83 2bvlA1 ASP 442 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 2bvlA1 ASN 443 H 0.02 0.08 -0.28 -0.55 8.53 7.80 2bvlA1 ASN 443 HA 0.05 0.28 0.81 -0.75 4.76 5.14 2bvlA1 ASN 443 HB2 0.12 0.02 0.10 -0.04 2.88 3.09 2bvlA1 ASN 443 HB3 0.01 0.05 -0.10 -0.04 2.79 2.70 2bvlA1 ASN 443 HD21 0.04 0.23 -0.04 -0.04 7.03 7.22 2bvlA1 ASN 443 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 2bvlA1 GLY 444 H 0.03 0.29 -0.06 -0.55 8.43 8.15 2bvlA1 GLY 444 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 2bvlA1 GLY 444 HA3 0.02 0.14 0.32 -0.51 4.01 3.98 2bvlA1 ARG 445 H 0.05 0.14 -0.28 -0.55 8.46 7.82 2bvlA1 ARG 445 HA 0.02 0.08 0.28 -0.75 4.34 3.96 2bvlA1 ARG 445 HB2 0.05 0.02 0.06 -0.04 1.90 1.99 2bvlA1 ARG 445 HB3 0.05 0.02 -0.07 -0.04 1.80 1.77 2bvlA1 ARG 445 HG2 0.02 0.01 0.00 -0.04 1.67 1.66 2bvlA1 ARG 445 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 2bvlA1 ARG 445 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2bvlA1 ARG 445 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2bvlA1 PHE 446 H 0.19 0.15 -0.10 -0.55 8.34 8.02 2bvlA1 PHE 446 HA -0.01 -0.01 0.53 -0.75 4.62 4.38 2bvlA1 PHE 446 HB2 -0.02 0.06 0.17 -0.04 3.15 3.32 2bvlA1 PHE 446 HB3 -0.03 0.17 0.19 -0.04 3.06 3.35 2bvlA1 PHE 446 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.17 2bvlA1 PHE 446 HE2 -0.07 0.13 -0.04 -0.04 7.38 7.36 2bvlA1 PHE 446 HZ -0.12 0.01 0.02 -0.04 7.32 7.20 2bvlA1 MET 447 H 0.09 0.62 -0.15 -0.55 8.47 8.48 2bvlA1 MET 447 HA -0.26 0.00 0.41 -0.75 4.52 3.92 2bvlA1 MET 447 HB2 -0.02 0.14 0.11 -0.04 2.15 2.34 2bvlA1 MET 447 HB3 -0.09 0.02 -0.06 -0.04 2.03 1.86 2bvlA1 MET 447 HG2 0.13 0.08 -0.13 -0.04 2.63 2.67 2bvlA1 MET 447 HG3 0.02 -0.01 -0.09 -0.04 2.56 2.44 2bvlA1 MET 447 HE3 -0.01 0.05 -0.10 -0.04 2.10 2.00 2bvlA1 MET 448 H -0.06 0.53 -0.11 -0.55 8.47 8.29 2bvlA1 MET 448 HA -0.10 0.03 0.46 -0.75 4.52 4.16 2bvlA1 MET 448 HB2 -0.03 0.15 0.15 -0.04 2.15 2.37 2bvlA1 MET 448 HB3 -0.04 -0.06 0.04 -0.04 2.03 1.92 2bvlA1 MET 448 HG2 -0.05 -0.03 0.02 -0.04 2.63 2.54 2bvlA1 MET 448 HG3 -0.04 0.14 0.05 -0.04 2.56 2.66 2bvlA1 MET 448 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 2bvlA1 GLU 449 H -0.12 0.37 -0.36 -0.55 8.60 7.95 2bvlA1 GLU 449 HA -0.05 0.04 0.57 -0.75 4.29 4.10 2bvlA1 GLU 449 HB2 -0.14 0.24 0.13 -0.04 2.09 2.28 2bvlA1 GLU 449 HB3 -0.04 -0.17 0.04 -0.04 1.99 1.77 2bvlA1 GLU 449 HG2 -0.01 0.21 0.04 -0.04 2.34 2.54 2bvlA1 GLU 449 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 2bvlA1 LEU 450 H -0.28 0.41 -0.21 -0.55 8.37 7.74 2bvlA1 LEU 450 HA -0.09 0.00 0.58 -0.75 4.35 4.08 2bvlA1 LEU 450 HB2 -0.28 0.17 0.13 -0.04 1.64 1.63 2bvlA1 LEU 450 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.51 2bvlA1 LEU 450 HG -1.03 0.18 -0.05 -0.04 1.64 0.70 2bvlA1 LEU 450 HD13 -0.23 0.00 -0.07 -0.04 0.93 0.59 2bvlA1 LEU 450 HD23 -0.45 -0.03 -0.08 -0.04 0.89 0.29 2bvlA1 GLY 451 H -0.17 0.40 -0.18 -0.55 8.43 7.93 2bvlA1 GLY 451 HA2 -0.42 0.04 0.25 -0.51 4.01 3.37 2bvlA1 GLY 451 HA3 -0.17 0.09 0.27 -0.51 4.01 3.69 2bvlA1 LYS 452 H 0.04 0.20 -0.99 -0.55 8.42 7.12 2bvlA1 LYS 452 HA 0.06 0.15 0.52 -0.75 4.32 4.30 2bvlA1 LYS 452 HB2 0.06 -0.01 -0.04 -0.04 1.87 1.84 2bvlA1 LYS 452 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 2bvlA1 LYS 452 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 2bvlA1 LYS 452 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.32 2bvlA1 LYS 452 HD2 0.01 0.05 0.07 -0.04 1.69 1.77 2bvlA1 LYS 452 HD3 0.01 -0.10 0.04 -0.04 1.68 1.60 2bvlA1 LYS 452 HE2 -0.02 0.21 0.01 -0.04 2.99 3.14 2bvlA1 LYS 452 HE3 -0.00 -0.07 -0.00 -0.04 2.99 2.87 2bvlA1 TYR 453 H 0.32 0.87 -0.04 -0.55 8.29 8.89 2bvlA1 TYR 453 HA 0.06 -0.12 0.29 -0.75 4.56 4.03 2bvlA1 TYR 453 HB2 0.08 0.11 0.17 -0.04 3.06 3.39 2bvlA1 TYR 453 HB3 0.04 0.03 0.05 -0.04 2.98 3.05 2bvlA1 TYR 453 HD2 -0.11 -0.02 -0.11 -0.04 7.15 6.88 2bvlA1 TYR 453 HE2 -0.05 -0.02 -0.10 -0.04 6.85 6.64 2bvlA1 LEU 454 H 0.21 0.18 -0.31 -0.55 8.37 7.89 2bvlA1 LEU 454 HA -0.02 0.10 0.25 -0.75 4.35 3.93 2bvlA1 LEU 454 HB2 0.20 0.01 0.01 -0.04 1.64 1.81 2bvlA1 LEU 454 HB3 0.29 0.03 0.06 -0.04 1.64 1.97 2bvlA1 LEU 454 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 2bvlA1 LEU 454 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 2bvlA1 LEU 454 HD23 0.12 0.01 -0.05 -0.04 0.89 0.92 2bvlA1 ARG 455 H 0.12 0.46 -0.28 -0.55 8.46 8.20 2bvlA1 ARG 455 HA 0.25 0.23 0.77 -0.75 4.34 4.84 2bvlA1 ARG 455 HB2 0.09 0.02 0.01 -0.04 1.90 1.98 2bvlA1 ARG 455 HB3 0.18 -0.07 0.07 -0.04 1.80 1.95 2bvlA1 ARG 455 HG2 0.25 0.05 -0.17 -0.04 1.67 1.76 2bvlA1 ARG 455 HG3 0.20 0.01 -0.07 -0.04 1.67 1.77 2bvlA1 ARG 455 HD2 -0.32 -0.01 -0.04 -0.04 3.22 2.81 2bvlA1 ARG 455 HD3 0.14 -0.00 -0.05 -0.04 3.22 3.26 2bvlA1 VAL 456 H 0.00 0.44 -0.20 -0.55 8.24 7.93 2bvlA1 VAL 456 HA 0.06 -0.08 0.40 -0.75 4.13 3.76 2bvlA1 VAL 456 HB -0.15 0.14 0.14 -0.04 2.12 2.21 2bvlA1 VAL 456 HG13 0.23 -0.02 -0.08 -0.04 0.97 1.06 2bvlA1 VAL 456 HG23 0.04 -0.02 0.00 -0.04 0.95 0.94 2bvlA1 GLY 457 H 0.00 0.09 0.34 -0.55 8.43 8.32 2bvlA1 GLY 457 HA2 0.01 0.15 0.36 -0.51 4.01 4.01 2bvlA1 GLY 457 HA3 -0.39 0.17 0.63 -0.51 4.01 3.91 2bvlA1 PHE 458 H 0.13 0.45 -0.03 -0.55 8.34 8.33 2bvlA1 PHE 458 HA 0.34 0.17 0.80 -0.75 4.62 5.18 2bvlA1 PHE 458 HB2 0.16 0.05 -0.08 -0.04 3.15 3.24 2bvlA1 PHE 458 HB3 0.19 -0.06 0.04 -0.04 3.06 3.20 2bvlA1 PHE 458 HD2 0.12 -0.00 -0.15 -0.04 7.28 7.20 2bvlA1 PHE 458 HE2 0.11 -0.01 -0.03 -0.04 7.38 7.41 2bvlA1 PHE 458 HZ 0.33 0.01 -0.05 -0.04 7.32 7.58 2bvlA1 PHE 459 H 0.23 0.13 0.18 -0.55 8.34 8.32 2bvlA1 PHE 459 HA 0.08 0.16 0.73 -0.75 4.62 4.84 2bvlA1 PHE 459 HB2 0.11 0.03 -0.10 -0.04 3.15 3.15 2bvlA1 PHE 459 HB3 -0.02 -0.05 -0.04 -0.04 3.06 2.92 2bvlA1 PHE 459 HD2 0.04 0.15 -0.12 -0.04 7.28 7.31 2bvlA1 PHE 459 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 2bvlA1 PHE 459 HZ 0.03 -0.04 0.00 -0.04 7.32 7.27 2bvlA1 PRO 460 HA -1.41 0.16 0.46 -0.51 4.44 3.14 2bvlA1 PRO 460 HB2 -0.30 -0.08 -0.18 -0.04 2.28 1.69 2bvlA1 PRO 460 HB3 -0.47 0.00 -0.17 -0.04 2.02 1.34 2bvlA1 PRO 460 HG2 -0.48 0.05 0.04 -0.04 2.03 1.60 2bvlA1 PRO 460 HG3 -0.47 0.01 0.01 -0.04 2.03 1.55 2bvlA1 PRO 460 HD2 -2.31 0.13 0.18 -0.04 3.68 1.64 2bvlA1 PRO 460 HD3 -1.15 0.16 0.09 -0.04 3.65 2.70 2bvlA1 ASP 461 H -0.48 0.65 0.39 -0.55 8.40 8.41 2bvlA1 ASP 461 HA -0.20 -0.05 0.30 -0.75 4.63 3.93 2bvlA1 ASP 461 HB2 -0.12 -0.20 -0.06 -0.04 2.71 2.29 2bvlA1 ASP 461 HB3 -0.06 0.21 -0.08 -0.04 2.70 2.73 2bvlA1 VAL 462 H -0.20 0.20 -0.11 -0.55 8.24 7.58 2bvlA1 VAL 462 HA 0.02 0.16 0.78 -0.75 4.13 4.33 2bvlA1 VAL 462 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2bvlA1 VAL 462 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 2bvlA1 VAL 462 HG23 0.11 0.06 -0.26 -0.04 0.95 0.82 2bvlA1 LYS 463 H 0.06 0.27 0.02 -0.55 8.42 8.22 2bvlA1 LYS 463 HA 0.33 0.21 0.88 -0.75 4.32 4.99 2bvlA1 LYS 463 HB2 0.08 0.11 -0.03 -0.04 1.87 1.99 2bvlA1 LYS 463 HB3 0.23 -0.05 0.11 -0.04 1.79 2.04 2bvlA1 LYS 463 HG2 -0.13 -0.08 -0.58 -0.04 1.46 0.62 2bvlA1 LYS 463 HG3 -0.04 0.07 -0.15 -0.04 1.46 1.29 2bvlA1 LYS 463 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.50 2bvlA1 LYS 463 HD3 -0.53 -0.02 -0.11 -0.04 1.68 0.97 2bvlA1 LYS 463 HE2 -0.10 0.01 -0.08 -0.04 2.99 2.77 2bvlA1 LYS 463 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2bvlA1 THR 464 H 0.15 0.20 -0.10 -0.55 8.28 7.98 2bvlA1 THR 464 HA 0.08 0.10 0.28 -0.75 4.39 4.10 2bvlA1 THR 464 HB 0.16 -0.01 -0.02 -0.04 4.32 4.40 2bvlA1 THR 464 HG23 0.11 0.02 -0.12 -0.04 1.22 1.20 2bvlA1 THR 465 H 0.18 0.13 -0.44 -0.55 8.28 7.60 2bvlA1 THR 465 HA -0.03 0.07 0.35 -0.75 4.39 4.03 2bvlA1 THR 465 HB -0.73 0.03 -0.02 -0.04 4.32 3.56 2bvlA1 THR 465 HG23 -0.47 -0.02 -0.13 -0.04 1.22 0.56 2bvlA1 ILE 466 H 0.16 0.71 -0.15 -0.55 8.25 8.42 2bvlA1 ILE 466 HA 0.04 -0.07 0.27 -0.75 4.18 3.67 2bvlA1 ILE 466 HB 0.16 0.26 0.11 -0.04 1.89 2.37 2bvlA1 ILE 466 HG12 0.16 -0.05 0.05 -0.04 1.49 1.61 2bvlA1 ILE 466 HG13 0.33 -0.07 0.04 -0.04 1.21 1.47 2bvlA1 ILE 466 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.83 2bvlA1 ILE 466 HD13 0.21 0.01 0.00 -0.04 0.88 1.07 2bvlA1 ASN 467 H 0.07 0.48 -0.44 -0.55 8.53 8.10 2bvlA1 ASN 467 HA 0.12 0.02 0.41 -0.75 4.76 4.55 2bvlA1 ASN 467 HB2 0.03 0.16 -0.00 -0.04 2.88 3.03 2bvlA1 ASN 467 HB3 0.19 0.02 0.07 -0.04 2.79 3.03 2bvlA1 ASN 467 HD21 0.06 -0.01 -0.08 -0.04 7.03 6.96 2bvlA1 ASN 467 HD22 0.10 0.04 -0.03 -0.04 7.74 7.81 2bvlA1 LEU 468 H 0.04 0.29 -0.26 -0.55 8.37 7.90 2bvlA1 LEU 468 HA 0.11 0.21 0.72 -0.75 4.35 4.63 2bvlA1 LEU 468 HB2 -0.06 0.07 -0.06 -0.04 1.64 1.55 2bvlA1 LEU 468 HB3 -0.08 -0.12 0.12 -0.04 1.64 1.52 2bvlA1 LEU 468 HG -1.10 -0.00 -0.14 -0.04 1.64 0.35 2bvlA1 LEU 468 HD13 -0.28 0.00 -0.17 -0.04 0.93 0.44 2bvlA1 LEU 468 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.43 2bvlA1 SER 469 H 0.02 0.33 0.22 -0.55 8.46 8.48 2bvlA1 SER 469 HA 0.08 0.23 0.88 -0.75 4.49 4.93 2bvlA1 SER 469 HB2 0.06 0.00 -0.02 -0.04 3.95 3.95 2bvlA1 SER 469 HB3 0.27 0.01 -0.07 -0.04 3.93 4.10 2bvlA1 GLY 470 H 0.03 0.18 -0.05 -0.55 8.43 8.04 2bvlA1 GLY 470 HA2 0.05 0.17 0.50 -0.51 4.01 4.21 2bvlA1 GLY 470 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 2bvlA1 PRO 471 HA -0.06 0.02 0.26 -0.51 4.44 4.15 2bvlA1 PRO 471 HB2 0.01 0.06 0.04 -0.04 2.28 2.34 2bvlA1 PRO 471 HB3 -0.06 0.13 -0.09 -0.04 2.02 1.97 2bvlA1 PRO 471 HG2 0.01 0.10 0.08 -0.04 2.03 2.18 2bvlA1 PRO 471 HG3 -0.09 -0.24 0.08 -0.04 2.03 1.74 2bvlA1 PRO 471 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 2bvlA1 PRO 471 HD3 -0.02 0.08 0.17 -0.04 3.65 3.84 2bvlA1 GLU 472 H 0.06 0.50 -0.21 -0.55 8.60 8.41 2bvlA1 GLU 472 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 2bvlA1 GLU 472 HB2 0.06 -0.05 -0.02 -0.04 2.09 2.04 2bvlA1 GLU 472 HB3 0.07 0.11 0.02 -0.04 1.99 2.15 2bvlA1 GLU 472 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2bvlA1 GLU 472 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2bvlA1 ALA 473 H 0.06 0.48 -0.29 -0.55 8.40 8.10 2bvlA1 ALA 473 HA -0.11 0.10 0.44 -0.75 4.34 4.01 2bvlA1 ALA 473 HB3 -0.11 0.06 -0.16 -0.04 1.41 1.16 2bvlA1 TYR 474 H 0.24 0.26 -0.30 -0.55 8.29 7.94 2bvlA1 TYR 474 HA -0.47 0.06 0.55 -0.75 4.56 3.95 2bvlA1 TYR 474 HB2 -0.15 0.14 0.10 -0.04 3.06 3.12 2bvlA1 TYR 474 HB3 -0.34 0.02 -0.05 -0.04 2.98 2.56 2bvlA1 TYR 474 HD2 -0.13 0.09 -0.16 -0.04 7.15 6.90 2bvlA1 TYR 474 HE2 -0.09 0.10 -0.09 -0.04 6.85 6.73 2bvlA1 ALA 475 H 0.01 0.58 0.02 -0.55 8.40 8.46 2bvlA1 ALA 475 HA 0.11 0.02 0.38 -0.75 4.34 4.09 2bvlA1 ALA 475 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2bvlA1 ALA 476 H -0.12 0.41 -0.55 -0.55 8.40 7.60 2bvlA1 ALA 476 HA -0.10 -0.04 0.30 -0.75 4.34 3.75 2bvlA1 ALA 476 HB3 -0.13 0.08 0.04 -0.04 1.41 1.36 2bvlA1 ALA 477 H -0.29 0.46 -0.17 -0.55 8.40 7.86 2bvlA1 ALA 477 HA -0.18 0.01 0.51 -0.75 4.34 3.92 2bvlA1 ALA 477 HB3 -0.41 0.03 0.01 -0.04 1.41 1.01 2bvlA1 TYR 478 H -0.46 0.63 -0.16 -0.55 8.29 7.75 2bvlA1 TYR 478 HA -0.37 0.02 0.40 -0.75 4.56 3.85 2bvlA1 TYR 478 HB2 -0.18 0.09 0.08 -0.04 3.06 3.00 2bvlA1 TYR 478 HB3 -0.35 -0.02 -0.01 -0.04 2.98 2.56 2bvlA1 TYR 478 HD2 -0.48 -0.07 -0.08 -0.04 7.15 6.48 2bvlA1 TYR 478 HE2 -0.16 -0.10 -0.02 -0.04 6.85 6.52 2bvlA1 GLN 479 H -0.05 0.43 -0.30 -0.55 8.47 8.01 2bvlA1 GLN 479 HA -0.04 -0.00 0.41 -0.75 4.36 3.98 2bvlA1 GLN 479 HB2 -0.12 -0.03 0.10 -0.04 2.15 2.06 2bvlA1 GLN 479 HB3 -0.08 0.13 0.09 -0.04 2.02 2.13 2bvlA1 GLN 479 HG2 -0.04 0.04 -0.14 -0.04 2.40 2.23 2bvlA1 GLN 479 HG3 -0.22 -0.02 0.03 -0.04 2.39 2.15 2bvlA1 GLN 479 HE21 0.08 0.67 0.22 -0.04 6.97 7.90 2bvlA1 GLN 479 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.63 2bvlA1 ASP 480 H -0.06 0.51 -0.19 -0.55 8.40 8.10 2bvlA1 ASP 480 HA 0.01 -0.08 0.26 -0.75 4.63 4.08 2bvlA1 ASP 480 HB2 -0.06 0.17 0.30 -0.04 2.71 3.08 2bvlA1 ASP 480 HB3 0.02 0.21 0.14 -0.04 2.70 3.03 2bvlA1 LEU 481 H -0.02 0.57 -0.07 -0.55 8.37 8.31 2bvlA1 LEU 481 HA 0.04 0.01 0.38 -0.75 4.35 4.02 2bvlA1 LEU 481 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.70 2bvlA1 LEU 481 HB3 0.03 0.09 0.13 -0.04 1.64 1.86 2bvlA1 LEU 481 HG -0.16 0.01 -0.07 -0.04 1.64 1.37 2bvlA1 LEU 481 HD13 -0.53 -0.02 0.03 -0.04 0.93 0.37 2bvlA1 LEU 481 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 2bvlA1 LEU 482 H -0.02 0.52 -0.09 -0.55 8.37 8.23 2bvlA1 LEU 482 HA -0.26 0.08 0.42 -0.75 4.35 3.84 2bvlA1 LEU 482 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2bvlA1 LEU 482 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.63 2bvlA1 LEU 482 HG 0.17 0.12 0.05 -0.04 1.64 1.94 2bvlA1 LEU 482 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.01 2bvlA1 LEU 482 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 2bvlA1 MET 483 H -0.06 0.52 -0.22 -0.55 8.47 8.16 2bvlA1 MET 483 HA 0.03 0.10 0.76 -0.75 4.52 4.65 2bvlA1 MET 483 HB2 0.05 0.11 -0.02 -0.04 2.15 2.25 2bvlA1 MET 483 HB3 0.10 -0.08 0.06 -0.04 2.03 2.07 2bvlA1 MET 483 HG2 0.04 0.01 0.01 -0.04 2.63 2.65 2bvlA1 MET 483 HG3 0.17 -0.12 -0.04 -0.04 2.56 2.52 2bvlA1 MET 483 HE3 0.10 -0.01 0.00 -0.04 2.10 2.16 2bvlA1 PHE 484 H -0.19 0.25 -0.37 -0.55 8.34 7.47 2bvlA1 PHE 484 HA 0.17 0.04 0.33 -0.75 4.62 4.41 2bvlA1 PHE 484 HB2 -0.01 0.11 -0.05 -0.04 3.15 3.16 2bvlA1 PHE 484 HB3 -0.06 -0.07 0.23 -0.04 3.06 3.12 2bvlA1 PHE 484 HD2 -0.22 -0.01 -0.11 -0.04 7.28 6.90 2bvlA1 PHE 484 HE2 -0.16 -0.04 -0.07 -0.04 7.38 7.07 2bvlA1 PHE 484 HZ -0.07 0.04 -0.27 -0.04 7.32 6.97 2bvlA1 LYS 485 H 0.15 0.60 0.12 -0.55 8.42 8.74 2bvlA1 LYS 485 HA 0.11 0.11 0.67 -0.75 4.32 4.46 2bvlA1 LYS 485 HB2 0.06 -0.06 0.06 -0.04 1.87 1.89 2bvlA1 LYS 485 HB3 0.10 0.22 -0.37 -0.04 1.79 1.70 2bvlA1 LYS 485 HG2 0.06 0.05 -0.27 -0.04 1.46 1.26 2bvlA1 LYS 485 HG3 0.04 -0.14 -0.42 -0.04 1.46 0.89 2bvlA1 LYS 485 HD2 0.06 0.08 -0.13 -0.04 1.69 1.66 2bvlA1 LYS 485 HD3 0.06 -0.07 -0.17 -0.04 1.68 1.45 2bvlA1 LYS 485 HE2 0.01 -0.13 -0.40 -0.04 2.99 2.43 2bvlA1 LYS 485 HE3 0.03 0.10 -0.15 -0.04 2.99 2.93 2bvlA1 GLU 486 H 0.04 0.30 0.15 -0.55 8.60 8.54 2bvlA1 GLU 486 HA 0.00 0.07 0.62 -0.75 4.29 4.23 2bvlA1 GLU 486 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 2bvlA1 GLU 486 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 2bvlA1 GLU 486 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.38 2bvlA1 GLU 486 HG3 0.08 0.09 -0.41 -0.04 2.34 2.06 2bvlA1 GLY 487 H -0.05 0.15 0.10 -0.55 8.43 8.08 2bvlA1 GLY 487 HA2 -0.08 0.06 0.24 -0.51 4.01 3.72 2bvlA1 GLY 487 HA3 -0.04 0.13 0.43 -0.51 4.01 4.01 2bvlA1 SER 488 H -0.05 0.02 -0.10 -0.55 8.46 7.78 2bvlA1 SER 488 HA -0.02 0.04 0.44 -0.75 4.49 4.20 2bvlA1 SER 488 HB2 -0.07 0.06 0.03 -0.04 3.95 3.93 2bvlA1 SER 488 HB3 -0.03 0.01 -0.09 -0.04 3.93 3.78 2bvlA1 MET 489 H -0.04 -0.04 0.23 -0.55 8.47 8.07 2bvlA1 MET 489 HA -0.18 0.16 0.81 -0.75 4.52 4.57 2bvlA1 MET 489 HB2 -0.06 -0.01 0.00 -0.04 2.15 2.04 2bvlA1 MET 489 HB3 -0.12 -0.09 0.08 -0.04 2.03 1.87 2bvlA1 MET 489 HG2 -0.12 0.23 -0.26 -0.04 2.63 2.45 2bvlA1 MET 489 HG3 -0.12 -0.05 -0.08 -0.04 2.56 2.27 2bvlA1 MET 489 HE3 -0.85 -0.03 0.02 -0.04 2.10 1.20 2bvlA1 ASN 490 H -0.00 -0.07 0.19 -0.55 8.53 8.11 2bvlA1 ASN 490 HA 0.03 0.09 0.87 -0.75 4.76 4.99 2bvlA1 ASN 490 HB2 0.03 0.10 0.23 -0.04 2.88 3.20 2bvlA1 ASN 490 HB3 0.06 -0.05 0.21 -0.04 2.79 2.97 2bvlA1 ASN 490 HD21 0.04 0.01 -0.02 -0.04 7.03 7.01 2bvlA1 ASN 490 HD22 0.03 -0.04 0.00 -0.04 7.74 7.70 2bvlA1 ILE 491 H 0.02 0.20 -0.00 -0.55 8.25 7.91 2bvlA1 ILE 491 HA -0.05 0.04 0.56 -0.75 4.18 3.97 2bvlA1 ILE 491 HB 0.02 0.01 0.09 -0.04 1.89 1.96 2bvlA1 ILE 491 HG12 -0.00 0.05 -0.06 -0.04 1.49 1.44 2bvlA1 ILE 491 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.06 2bvlA1 ILE 491 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 2bvlA1 ILE 491 HD13 -0.06 0.01 -0.35 -0.04 0.88 0.44 2bvlA1 HIS 492 H -0.28 0.06 0.21 -0.55 8.41 7.85 2bvlA1 HIS 492 HA 0.03 0.21 0.83 -0.75 4.63 4.95 2bvlA1 HIS 492 HB2 0.02 -0.00 0.06 -0.04 3.26 3.31 2bvlA1 HIS 492 HB3 0.02 0.03 -0.12 -0.04 3.20 3.09 2bvlA1 HIS 492 HD2 0.03 -0.05 -0.29 -0.04 6.97 6.62 2bvlA1 HIS 492 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 2bvlA1 LEU 493 H -0.31 -0.07 0.07 -0.55 8.37 7.52 2bvlA1 LEU 493 HA -0.01 0.05 0.51 -0.75 4.35 4.14 2bvlA1 LEU 493 HB2 -0.03 -0.03 0.00 -0.04 1.64 1.55 2bvlA1 LEU 493 HB3 0.04 0.03 -0.03 -0.04 1.64 1.63 2bvlA1 LEU 493 HG -0.20 -0.05 0.04 -0.04 1.64 1.39 2bvlA1 LEU 493 HD13 0.07 0.03 -0.21 -0.04 0.93 0.78 2bvlA1 LEU 493 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2bvlA1 ILE 494 H 0.07 0.05 0.18 -0.55 8.25 8.00 2bvlA1 ILE 494 HA 0.07 0.30 0.83 -0.75 4.18 4.62 2bvlA1 ILE 494 HB 0.06 -0.07 0.17 -0.04 1.89 2.01 2bvlA1 ILE 494 HG12 0.07 0.06 0.09 -0.04 1.49 1.67 2bvlA1 ILE 494 HG13 0.06 -0.32 -0.12 -0.04 1.21 0.79 2bvlA1 ILE 494 HG23 0.07 0.07 -0.03 -0.04 0.93 0.99 2bvlA1 ILE 494 HD13 0.05 0.04 0.01 -0.04 0.88 0.95 2bvlA1 GLU 495 H 0.09 0.23 0.13 -0.55 8.60 8.49 2bvlA1 GLU 495 HA 0.19 0.07 0.36 -0.75 4.29 4.17 2bvlA1 GLU 495 HB2 0.11 0.06 0.14 -0.04 2.09 2.35 2bvlA1 GLU 495 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 2bvlA1 GLU 495 HG2 0.09 -0.01 -0.15 -0.04 2.34 2.23 2bvlA1 GLU 495 HG3 0.26 0.01 0.00 -0.04 2.34 2.57 2bvlA1 ALA 496 H 0.06 0.10 -0.17 -0.55 8.40 7.85 2bvlA1 ALA 496 HA 0.00 0.09 0.30 -0.75 4.34 3.98 2bvlA1 ALA 496 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2bvlA1 ASP 497 H 0.07 0.06 -0.26 -0.55 8.40 7.72 2bvlA1 ASP 497 HA 0.05 0.12 0.53 -0.75 4.63 4.58 2bvlA1 ASP 497 HB2 0.10 0.12 0.11 -0.04 2.71 3.00 2bvlA1 ASP 497 HB3 0.11 0.05 -0.01 -0.04 2.70 2.81 2bvlA1 LEU 498 H 0.16 0.37 -0.15 -0.55 8.37 8.21 2bvlA1 LEU 498 HA 0.30 0.07 0.34 -0.75 4.35 4.30 2bvlA1 LEU 498 HB2 0.36 0.07 0.05 -0.04 1.64 2.07 2bvlA1 LEU 498 HB3 0.27 -0.04 0.00 -0.04 1.64 1.83 2bvlA1 LEU 498 HG 0.16 0.03 -0.11 -0.04 1.64 1.67 2bvlA1 LEU 498 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.77 2bvlA1 LEU 498 HD23 0.21 -0.00 -0.06 -0.04 0.89 1.00 2bvlA1 ARG 499 H 0.12 0.50 -0.15 -0.55 8.46 8.38 2bvlA1 ARG 499 HA -0.18 -0.01 0.42 -0.75 4.34 3.81 2bvlA1 ARG 499 HB2 -0.06 0.17 0.07 -0.04 1.90 2.04 2bvlA1 ARG 499 HB3 -0.15 -0.00 -0.02 -0.04 1.80 1.58 2bvlA1 ARG 499 HG2 -0.11 0.15 -0.09 -0.04 1.67 1.59 2bvlA1 ARG 499 HG3 -0.13 -0.07 -0.11 -0.04 1.67 1.31 2bvlA1 ARG 499 HD2 -0.39 0.02 -0.02 -0.04 3.22 2.79 2bvlA1 ARG 499 HD3 -1.11 -0.00 -0.01 -0.04 3.22 2.05 2bvlA1 ASN 500 H -0.09 0.33 -0.45 -0.55 8.53 7.77 2bvlA1 ASN 500 HA -0.24 0.05 0.51 -0.75 4.76 4.33 2bvlA1 ASN 500 HB2 -0.66 0.19 0.10 -0.04 2.88 2.47 2bvlA1 ASN 500 HB3 -0.80 -0.04 0.03 -0.04 2.79 1.94 2bvlA1 ASN 500 HD21 -0.06 -0.10 0.07 -0.04 7.03 6.89 2bvlA1 ASN 500 HD22 -0.08 0.30 0.26 -0.04 7.74 8.17 2bvlA1 PHE 501 H 0.01 0.47 -0.39 -0.55 8.34 7.87 2bvlA1 PHE 501 HA -0.08 0.17 0.73 -0.75 4.62 4.69 2bvlA1 PHE 501 HB2 -0.47 0.05 0.12 -0.04 3.15 2.81 2bvlA1 PHE 501 HB3 -0.34 0.09 0.27 -0.04 3.06 3.04 2bvlA1 PHE 501 HD2 -0.28 0.02 0.01 -0.04 7.28 6.99 2bvlA1 PHE 501 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.18 2bvlA1 PHE 501 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 2bvlA1 GLU 502 H 0.04 0.36 -0.30 -0.55 8.60 8.16 2bvlA1 GLU 502 HA 0.31 0.22 0.43 -0.75 4.29 4.50 2bvlA1 GLU 502 HB2 0.12 0.00 0.02 -0.04 2.09 2.19 2bvlA1 GLU 502 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.90 2bvlA1 GLU 502 HG2 -0.06 0.29 0.07 -0.04 2.34 2.60 2bvlA1 GLU 502 HG3 -0.01 -0.08 -0.34 -0.04 2.34 1.87 2bvlA1 ILE 503 H 0.19 0.45 0.08 -0.55 8.25 8.43 2bvlA1 ILE 503 HA 0.09 0.10 0.64 -0.75 4.18 4.26 2bvlA1 ILE 503 HB 0.13 -0.08 -0.17 -0.04 1.89 1.73 2bvlA1 ILE 503 HG12 0.10 0.04 -0.21 -0.04 1.49 1.38 2bvlA1 ILE 503 HG13 0.13 -0.05 -0.45 -0.04 1.21 0.80 2bvlA1 ILE 503 HG23 0.10 0.05 -0.25 -0.04 0.93 0.80 2bvlA1 ILE 503 HD13 0.09 -0.01 -0.49 -0.04 0.88 0.43 2bvlA1 SER 504 H 0.06 0.18 0.07 -0.55 8.46 8.23 2bvlA1 SER 504 HA 0.04 0.05 0.43 -0.75 4.49 4.26 2bvlA1 SER 504 HB2 0.06 -0.03 0.08 -0.04 3.95 4.01 2bvlA1 SER 504 HB3 0.04 -0.03 0.05 -0.04 3.93 3.95 2bvlA1 LYS 505 H 0.05 0.14 0.20 -0.55 8.42 8.26 2bvlA1 LYS 505 HA 0.10 0.09 0.32 -0.75 4.32 4.07 2bvlA1 LYS 505 HB2 0.05 0.01 0.18 -0.04 1.87 2.06 2bvlA1 LYS 505 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 2bvlA1 LYS 505 HG2 0.09 0.04 0.14 -0.04 1.46 1.69 2bvlA1 LYS 505 HG3 0.10 0.02 0.12 -0.04 1.46 1.66 2bvlA1 LYS 505 HD2 0.09 -0.03 0.02 -0.04 1.69 1.72 2bvlA1 LYS 505 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2bvlA1 LYS 505 HE2 0.08 0.05 -0.01 -0.04 2.99 3.07 2bvlA1 LYS 505 HE3 0.09 -0.02 0.03 -0.04 2.99 3.05 2bvlA1 THR 506 H 0.06 0.02 -0.37 -0.55 8.28 7.44 2bvlA1 THR 506 HA 0.06 0.09 0.38 -0.75 4.39 4.16 2bvlA1 THR 506 HB 0.04 0.08 0.01 -0.04 4.32 4.42 2bvlA1 THR 506 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 2bvlA1 ASN 507 H 0.08 0.42 -0.33 -0.55 8.53 8.16 2bvlA1 ASN 507 HA 0.09 0.13 0.58 -0.75 4.76 4.81 2bvlA1 ASN 507 HB2 0.11 0.12 -0.03 -0.04 2.88 3.03 2bvlA1 ASN 507 HB3 0.14 -0.02 0.00 -0.04 2.79 2.87 2bvlA1 ASN 507 HD21 0.07 0.06 -0.04 -0.04 7.03 7.07 2bvlA1 ASN 507 HD22 0.08 0.05 -0.06 -0.04 7.74 7.77 2bvlA1 ILE 508 H 0.12 0.43 -0.26 -0.55 8.25 7.99 2bvlA1 ILE 508 HA 0.25 0.20 0.62 -0.75 4.18 4.50 2bvlA1 ILE 508 HB 0.17 -0.07 -0.05 -0.04 1.89 1.90 2bvlA1 ILE 508 HG12 0.31 0.19 -0.20 -0.04 1.49 1.75 2bvlA1 ILE 508 HG13 0.18 -0.07 -0.51 -0.04 1.21 0.76 2bvlA1 ILE 508 HG23 0.28 -0.02 -0.24 -0.04 0.93 0.90 2bvlA1 ILE 508 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.83 2bvlA1 SER 509 H 0.05 0.82 -0.15 -0.55 8.46 8.64 2bvlA1 SER 509 HA 0.09 0.08 0.81 -0.75 4.49 4.71 2bvlA1 SER 509 HB2 0.01 0.08 -0.06 -0.04 3.95 3.93 2bvlA1 SER 509 HB3 0.07 -0.11 -0.04 -0.04 3.93 3.81 2bvlA1 GLN 510 H 0.11 0.25 -0.04 -0.55 8.47 8.25 2bvlA1 GLN 510 HA 0.16 0.13 0.55 -0.75 4.36 4.44 2bvlA1 GLN 510 HB2 0.11 0.00 0.05 -0.04 2.15 2.27 2bvlA1 GLN 510 HB3 0.12 -0.05 0.00 -0.04 2.02 2.05 2bvlA1 GLN 510 HG2 0.14 -0.03 -0.08 -0.04 2.40 2.39 2bvlA1 GLN 510 HG3 0.14 0.04 -0.16 -0.04 2.39 2.37 2bvlA1 GLN 510 HE21 0.13 0.39 -0.08 -0.04 6.97 7.36 2bvlA1 GLN 510 HE22 0.11 -0.13 -0.11 -0.04 7.69 7.53 2bvlA1 SER 511 H 0.09 0.12 -0.20 -0.55 8.46 7.93 2bvlA1 SER 511 HA 0.07 0.11 0.45 -0.75 4.49 4.38 2bvlA1 SER 511 HB2 0.04 0.06 -0.06 -0.04 3.95 3.95 2bvlA1 SER 511 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2bvlA1 THR 512 H 0.14 0.48 -0.26 -0.55 8.28 8.09 2bvlA1 THR 512 HA 0.22 0.19 0.72 -0.75 4.39 4.77 2bvlA1 THR 512 HB 0.37 -0.08 0.10 -0.04 4.32 4.68 2bvlA1 THR 512 HG23 0.18 0.01 -0.11 -0.04 1.22 1.27 2bvlA1 GLU 513 H 0.09 0.20 0.14 -0.55 8.60 8.49 2bvlA1 GLU 513 HA -0.03 0.09 0.44 -0.75 4.29 4.03 2bvlA1 GLU 513 HB2 -0.61 0.03 0.15 -0.04 2.09 1.62 2bvlA1 GLU 513 HB3 -0.45 0.01 0.17 -0.04 1.99 1.68 2bvlA1 GLU 513 HG2 -0.13 0.04 -0.23 -0.04 2.34 1.98 2bvlA1 GLU 513 HG3 -0.13 -0.01 0.04 -0.04 2.34 2.20 2bvlA1 GLN 514 H 0.16 0.15 -0.02 -0.55 8.47 8.22 2bvlA1 GLN 514 HA -0.04 0.09 0.32 -0.75 4.36 3.98 2bvlA1 GLN 514 HB2 -0.23 0.07 0.08 -0.04 2.15 2.03 2bvlA1 GLN 514 HB3 -0.15 0.01 0.02 -0.04 2.02 1.86 2bvlA1 GLN 514 HG2 -0.28 -0.01 0.02 -0.04 2.40 2.09 2bvlA1 GLN 514 HG3 -0.56 0.03 -0.06 -0.04 2.39 1.77 2bvlA1 GLN 514 HE21 -0.08 0.04 -0.07 -0.04 6.97 6.82 2bvlA1 GLN 514 HE22 -0.08 0.02 -0.06 -0.04 7.69 7.53 2bvlA1 GLU 515 H 0.14 0.10 -0.54 -0.55 8.60 7.76 2bvlA1 GLU 515 HA 0.11 -0.01 0.26 -0.75 4.29 3.90 2bvlA1 GLU 515 HB2 0.16 -0.01 0.04 -0.04 2.09 2.23 2bvlA1 GLU 515 HB3 0.13 0.08 0.13 -0.04 1.99 2.29 2bvlA1 GLU 515 HG2 0.11 0.21 0.07 -0.04 2.34 2.69 2bvlA1 GLU 515 HG3 0.09 -0.03 -0.22 -0.04 2.34 2.14 2bvlA1 MET 516 H 0.05 0.46 -0.42 -0.55 8.47 8.01 2bvlA1 MET 516 HA 0.05 0.00 0.34 -0.75 4.52 4.16 2bvlA1 MET 516 HB2 0.04 0.12 0.08 -0.04 2.15 2.34 2bvlA1 MET 516 HB3 0.05 -0.10 0.11 -0.04 2.03 2.05 2bvlA1 MET 516 HG2 0.05 0.32 0.08 -0.04 2.63 3.03 2bvlA1 MET 516 HG3 0.04 -0.09 -0.02 -0.04 2.56 2.45 2bvlA1 MET 516 HE3 0.05 0.00 -0.10 -0.04 2.10 2.01 2bvlA1 ALA 517 H 0.04 0.46 -0.41 -0.55 8.40 7.94 2bvlA1 ALA 517 HA 0.02 0.06 0.94 -0.75 4.34 4.60 2bvlA1 ALA 517 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2bvlA1 SER 518 H -0.00 0.09 0.07 -0.55 8.46 8.07 2bvlA1 SER 518 HA 0.07 0.06 0.53 -0.75 4.49 4.40 2bvlA1 SER 518 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 2bvlA1 SER 518 HB3 -0.16 0.15 0.09 -0.04 3.93 3.96 2bvlA1 LEU 519 H 0.20 0.07 0.22 -0.55 8.37 8.31 2bvlA1 LEU 519 HA 0.12 0.25 0.58 -0.75 4.35 4.55 2bvlA1 LEU 519 HB2 0.30 -0.09 0.12 -0.04 1.64 1.92 2bvlA1 LEU 519 HB3 0.23 0.01 0.08 -0.04 1.64 1.91 2bvlA1 LEU 519 HG 0.26 0.03 0.03 -0.04 1.64 1.91 2bvlA1 LEU 519 HD13 0.14 0.01 -0.09 -0.04 0.93 0.95 2bvlA1 LEU 519 HD23 0.43 -0.02 0.01 -0.04 0.89 1.28 2bvlA1 TRP 520 H -0.00 -0.06 -0.02 -0.55 7.97 7.34 2bvlA1 TRP 520 HA 0.02 0.35 0.97 -0.75 4.62 5.20 2bvlA1 TRP 520 HB2 -0.01 0.02 0.14 -0.04 3.23 3.34 2bvlA1 TRP 520 HB3 0.02 -0.09 -0.04 -0.04 3.23 3.08 2bvlA1 TRP 520 HD1 0.06 -0.04 0.03 -0.04 7.22 7.23 2bvlA1 TRP 520 HE1 0.05 0.04 -0.04 -0.04 10.20 10.21 2bvlA1 TRP 520 HE3 -0.03 0.07 -0.02 -0.04 7.59 7.57 2bvlA1 TRP 520 HZ2 0.03 0.03 -0.05 -0.04 7.44 7.41 2bvlA1 TRP 520 HZ3 -0.01 -0.03 0.01 -0.04 7.13 7.06 2bvlA1 TRP 520 HH2 0.01 -0.01 0.03 -0.04 7.19 7.19 2bvlA1 SER 521 H -0.35 0.22 -0.06 -0.55 8.46 7.73 2bvlA1 SER 521 HA -0.31 0.19 0.69 -0.75 4.49 4.31 2bvlA1 SER 521 HB2 -0.74 -0.02 0.07 -0.04 3.95 3.23 2bvlA1 SER 521 HB3 -2.13 0.04 -0.15 -0.04 3.93 1.65 2bvlA1 PHE 522 H -0.44 0.26 0.21 -0.55 8.34 7.82 2bvlA1 PHE 522 HA -0.15 0.10 0.60 -0.75 4.62 4.41 2bvlA1 PHE 522 HB2 -0.10 -0.05 0.02 -0.04 3.15 2.98 2bvlA1 PHE 522 HB3 -0.09 0.22 -0.13 -0.04 3.06 3.02 2bvlA1 PHE 522 HD2 -0.15 -0.04 -0.35 -0.04 7.28 6.70 2bvlA1 PHE 522 HE2 -0.43 0.06 -0.37 -0.04 7.38 6.60 2bvlA1 PHE 522 HZ -0.21 0.17 -0.57 -0.04 7.32 6.67 2bvlA1 ASP 523 H 0.00 0.16 0.17 -0.55 8.40 8.18 2bvlA1 ASP 523 HA -0.18 0.20 0.89 -0.75 4.63 4.78 2bvlA1 ASP 523 HB2 -0.05 -0.01 0.20 -0.04 2.71 2.81 2bvlA1 ASP 523 HB3 -0.07 0.10 0.08 -0.04 2.70 2.77 2bvlA1 ASP 524 H -0.05 0.24 0.16 -0.55 8.40 8.19 2bvlA1 ASP 524 HA -0.01 0.11 0.30 -0.75 4.63 4.27 2bvlA1 ASP 524 HB2 0.02 -0.01 0.14 -0.04 2.71 2.81 2bvlA1 ASP 524 HB3 0.13 0.07 0.01 -0.04 2.70 2.87 2bvlA1 ALA 525 H -0.01 0.06 -0.16 -0.55 8.40 7.74 2bvlA1 ALA 525 HA -0.04 0.13 0.37 -0.75 4.34 4.05 2bvlA1 ALA 525 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2bvlA1 ARG 526 H 0.00 -0.00 -0.20 -0.55 8.46 7.70 2bvlA1 ARG 526 HA -0.02 0.09 0.39 -0.75 4.34 4.05 2bvlA1 ARG 526 HB2 0.03 -0.10 0.15 -0.04 1.90 1.94 2bvlA1 ARG 526 HB3 0.15 0.06 0.05 -0.04 1.80 2.02 2bvlA1 ARG 526 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 2bvlA1 ARG 526 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 2bvlA1 ARG 526 HD2 0.02 0.01 0.09 -0.04 3.22 3.30 2bvlA1 ARG 526 HD3 0.11 -0.13 0.11 -0.04 3.22 3.26 2bvlA1 ALA 527 H 0.05 0.47 -0.20 -0.55 8.40 8.18 2bvlA1 ALA 527 HA 0.11 0.06 0.39 -0.75 4.34 4.14 2bvlA1 ALA 527 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 2bvlA1 LYS 528 H -0.31 0.63 -0.02 -0.55 8.42 8.16 2bvlA1 LYS 528 HA -0.55 -0.00 0.53 -0.75 4.32 3.55 2bvlA1 LYS 528 HB2 -0.73 -0.01 0.16 -0.04 1.87 1.25 2bvlA1 LYS 528 HB3 -0.23 0.15 0.18 -0.04 1.79 1.85 2bvlA1 LYS 528 HG2 -0.13 0.01 -0.10 -0.04 1.46 1.19 2bvlA1 LYS 528 HG3 -0.30 -0.04 0.08 -0.04 1.46 1.16 2bvlA1 LYS 528 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2bvlA1 LYS 528 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 2bvlA1 LYS 528 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2bvlA1 LYS 528 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2bvlA1 ALA 529 H -0.11 0.39 -0.16 -0.55 8.40 7.98 2bvlA1 ALA 529 HA -0.11 0.04 0.39 -0.75 4.34 3.90 2bvlA1 ALA 529 HB3 -0.08 0.01 0.09 -0.04 1.41 1.40 2bvlA1 GLN 530 H -0.10 0.53 -0.13 -0.55 8.47 8.23 2bvlA1 GLN 530 HA -0.40 0.03 0.58 -0.75 4.36 3.81 2bvlA1 GLN 530 HB2 0.02 0.09 0.21 -0.04 2.15 2.43 2bvlA1 GLN 530 HB3 -0.43 -0.02 -0.02 -0.04 2.02 1.51 2bvlA1 GLN 530 HG2 -0.13 -0.02 0.02 -0.04 2.40 2.22 2bvlA1 GLN 530 HG3 -0.12 0.04 0.03 -0.04 2.39 2.30 2bvlA1 GLN 530 HE21 -0.53 0.01 -0.11 -0.04 6.97 6.30 2bvlA1 GLN 530 HE22 -0.14 -0.00 -0.06 -0.04 7.69 7.45 2bvlA1 PHE 531 H 0.03 0.61 -0.02 -0.55 8.34 8.41 2bvlA1 PHE 531 HA -0.58 0.01 0.36 -0.75 4.62 3.65 2bvlA1 PHE 531 HB2 -0.18 -0.02 0.14 -0.04 3.15 3.05 2bvlA1 PHE 531 HB3 -0.15 0.11 0.23 -0.04 3.06 3.21 2bvlA1 PHE 531 HD2 -0.85 0.00 0.03 -0.04 7.28 6.43 2bvlA1 PHE 531 HE2 -0.17 0.05 -0.02 -0.04 7.38 7.20 2bvlA1 PHE 531 HZ -0.23 0.07 -0.05 -0.04 7.32 7.08 2bvlA1 GLU 532 H -0.21 0.47 -0.14 -0.55 8.60 8.17 2bvlA1 GLU 532 HA -0.60 0.08 0.68 -0.75 4.29 3.70 2bvlA1 GLU 532 HB2 -0.19 -0.00 -0.05 -0.04 2.09 1.81 2bvlA1 GLU 532 HB3 -0.23 0.01 0.10 -0.04 1.99 1.82 2bvlA1 GLU 532 HG2 -0.13 0.41 0.23 -0.04 2.34 2.80 2bvlA1 GLU 532 HG3 -0.14 -0.02 0.09 -0.04 2.34 2.23 2bvlA1 GLU 533 H -0.27 0.48 -0.12 -0.55 8.60 8.14 2bvlA1 GLU 533 HA -0.11 -0.02 0.54 -0.75 4.29 3.95 2bvlA1 GLU 533 HB2 -0.20 0.21 0.28 -0.04 2.09 2.34 2bvlA1 GLU 533 HB3 -0.37 0.15 0.24 -0.04 1.99 1.96 2bvlA1 GLU 533 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 2bvlA1 GLU 533 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.27 2bvlA1 TYR 534 H -0.42 0.68 -0.10 -0.55 8.29 7.90 2bvlA1 TYR 534 HA -0.03 -0.01 0.38 -0.75 4.56 4.14 2bvlA1 TYR 534 HB2 -0.31 0.11 0.12 -0.04 3.06 2.94 2bvlA1 TYR 534 HB3 -0.04 -0.03 0.00 -0.04 2.98 2.87 2bvlA1 TYR 534 HD2 -0.10 -0.04 -0.06 -0.04 7.15 6.91 2bvlA1 TYR 534 HE2 0.16 -0.03 -0.07 -0.04 6.85 6.87 2bvlA1 LYS 535 H -0.34 0.51 -0.07 -0.55 8.42 7.97 2bvlA1 LYS 535 HA -0.13 0.01 0.49 -0.75 4.32 3.93 2bvlA1 LYS 535 HB2 -0.44 0.11 0.24 -0.04 1.87 1.73 2bvlA1 LYS 535 HB3 -0.25 -0.02 -0.02 -0.04 1.79 1.46 2bvlA1 LYS 535 HG2 -0.35 -0.04 0.06 -0.04 1.46 1.10 2bvlA1 LYS 535 HG3 -0.98 0.05 0.08 -0.04 1.46 0.57 2bvlA1 LYS 535 HD2 -0.46 0.01 -0.00 -0.04 1.69 1.20 2bvlA1 LYS 535 HD3 -0.61 -0.04 0.01 -0.04 1.68 1.00 2bvlA1 LYS 535 HE2 -0.23 -0.02 -0.04 -0.04 2.99 2.66 2bvlA1 LYS 535 HE3 -0.19 -0.04 -0.08 -0.04 2.99 2.64 2bvlA1 ARG 536 H -0.10 0.46 -0.22 -0.55 8.46 8.05 2bvlA1 ARG 536 HA 0.03 0.07 0.54 -0.75 4.34 4.22 2bvlA1 ARG 536 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.87 2bvlA1 ARG 536 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.72 2bvlA1 ARG 536 HG2 -0.09 0.26 0.24 -0.04 1.67 2.04 2bvlA1 ARG 536 HG3 -0.02 0.00 0.10 -0.04 1.67 1.71 2bvlA1 ARG 536 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 2bvlA1 ARG 536 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 2bvlA1 ASN 537 H 0.05 0.71 0.09 -0.55 8.53 8.83 2bvlA1 ASN 537 HA 0.06 -0.02 0.43 -0.75 4.76 4.48 2bvlA1 ASN 537 HB2 0.13 0.09 0.17 -0.04 2.88 3.23 2bvlA1 ASN 537 HB3 0.09 -0.03 -0.03 -0.04 2.79 2.77 2bvlA1 ASN 537 HD21 0.09 -0.06 -0.05 -0.04 7.03 6.97 2bvlA1 ASN 537 HD22 0.18 -0.01 -0.07 -0.04 7.74 7.79 2bvlA1 TYR 538 H 0.21 0.54 -0.27 -0.55 8.29 8.22 2bvlA1 TYR 538 HA 0.03 0.01 0.39 -0.75 4.56 4.23 2bvlA1 TYR 538 HB2 0.04 0.00 0.10 -0.04 3.06 3.16 2bvlA1 TYR 538 HB3 0.04 0.11 0.14 -0.04 2.98 3.24 2bvlA1 TYR 538 HD2 0.05 -0.00 -0.11 -0.04 7.15 7.04 2bvlA1 TYR 538 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2bvlA1 PHE 539 H 0.32 0.40 -0.12 -0.55 8.34 8.39 2bvlA1 PHE 539 HA 0.03 0.03 0.44 -0.75 4.62 4.37 2bvlA1 PHE 539 HB2 0.06 0.00 0.14 -0.04 3.15 3.31 2bvlA1 PHE 539 HB3 0.01 0.09 0.22 -0.04 3.06 3.34 2bvlA1 PHE 539 HD2 0.01 0.02 -0.06 -0.04 7.28 7.20 2bvlA1 PHE 539 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2bvlA1 PHE 539 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.21 2bvlA1 GLU 540 H 0.14 0.56 -0.16 -0.55 8.60 8.60 2bvlA1 GLU 540 HA -0.15 0.02 0.49 -0.75 4.29 3.89 2bvlA1 GLU 540 HB2 0.03 0.11 0.11 -0.04 2.09 2.30 2bvlA1 GLU 540 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.93 2bvlA1 GLU 540 HG2 0.22 0.11 0.03 -0.04 2.34 2.65 2bvlA1 GLU 540 HG3 0.07 -0.07 -0.01 -0.04 2.34 2.29 2bvlA1 GLY 541 H -0.12 0.32 -0.54 -0.55 8.43 7.55 2bvlA1 GLY 541 HA2 -0.12 -0.09 0.58 -0.51 4.01 3.87 2bvlA1 GLY 541 HA3 -0.20 0.04 0.37 -0.51 4.01 3.72 2bvlA1 ALA 542 H -0.14 0.01 0.22 -0.55 8.40 7.94 2bvlA1 ALA 542 HA -0.13 0.11 0.29 -0.75 4.34 3.85 2bvlA1 ALA 542 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 2bvlA1 LEU 543 H -0.10 0.05 0.23 -0.55 8.37 8.00 2bvlA1 LEU 543 HA -0.06 0.07 0.26 -0.75 4.35 3.86 2bvlA1 LEU 543 HB2 -0.06 0.04 -0.25 -0.04 1.64 1.34 2bvlA1 LEU 543 HB3 -0.04 0.00 0.03 -0.04 1.64 1.59 2bvlA1 LEU 543 HG -0.06 0.10 0.14 -0.04 1.64 1.78 2bvlA1 LEU 543 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 2bvlA1 LEU 543 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83