============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 6 0.840 -61.312 -5.219 -17.526 -99.200 -91.000 PHE 12 1.000 -66.596 7.232 -3.717 -99.200 -91.000 HIS 15 0.900 -60.586 -0.399 -14.943 -99.200 -91.000 PHE 19 1.000 -51.010 0.447 -14.438 -99.200 -91.000 PHE 26 1.000 -55.936 -3.648 -15.270 -99.200 -91.000 PHE 39 1.000 -56.479 -2.725 -22.983 -99.200 -91.000 HIS 55 0.900 -49.789 -6.300 -36.461 -99.200 -91.000 HIS 57 0.900 -46.181 -0.574 -30.798 -99.200 -91.000 PHE 60 1.000 -48.527 6.706 -27.701 -99.200 -91.000 PHE 61 1.000 -44.398 5.196 -29.612 -99.200 -91.000 TYR 74 0.840 -44.762 12.299 -20.499 -99.200 -91.000 PHE 81 1.000 -37.286 16.415 -16.104 -99.200 -91.000 TYR 87 0.840 -41.787 16.011 -21.606 -99.200 -91.000 TYR 91 0.840 -46.203 20.823 -27.239 -99.200 -91.000 PHE 100 1.000 -30.702 24.310 -27.578 -99.200 -91.000 PHE 110 1.000 -21.810 8.277 -27.342 -99.200 -91.000 PHE 113 1.000 -19.116 10.365 -23.461 -99.200 -91.000 HIS 119 0.900 -10.067 6.433 -13.677 -99.200 -91.000 PHE 124 1.000 -19.305 0.174 -6.821 -99.200 -91.000 TRP 129 1.040 -18.234 -5.246 -6.035 -99.200 -91.000 TRP6 129 1.020 -18.865 -5.498 -8.290 -99.200 -91.000 PHE 155 1.000 -22.517 16.374 -13.872 -99.200 -91.000 HIS 167 0.900 -23.676 17.005 -2.938 -99.200 -91.000 PHE 168 1.000 -26.338 15.359 -10.492 -99.200 -91.000 PHE 185 1.000 -52.144 7.085 -15.306 -99.200 -91.000 TYR 235 0.840 -33.670 29.122 -26.045 -99.200 -91.000 HIS 244 0.900 -35.719 27.573 -14.085 -99.200 -91.000 PHE 255 1.000 -36.034 11.682 -12.931 -99.200 -91.000 HIS 259 0.900 -33.968 5.432 -10.181 -99.200 -91.000 TRP 267 1.040 -34.793 -5.962 -15.099 -99.200 -91.000 TRP6 267 1.020 -35.690 -7.779 -13.889 -99.200 -91.000 HIS 271 0.900 -32.730 -11.182 -17.664 -99.200 -91.000 HIS 274 0.900 -31.118 -18.656 -13.558 -99.200 -91.000 TRP 280 1.040 -28.271 -16.883 -25.130 -99.200 -91.000 TRP6 280 1.020 -30.248 -17.527 -24.017 -99.200 -91.000 HIS 285 0.900 -17.009 -14.604 -19.497 -99.200 -91.000 PHE 291 1.000 -14.023 -6.588 -27.114 -99.200 -91.000 TYR 297 0.840 -17.231 5.294 -31.039 -99.200 -91.000 PHE 306 1.000 -24.836 -12.989 -26.839 -99.200 -91.000 TYR 337 0.840 -61.757 -0.710 -31.363 -99.200 -91.000 HIS 353 0.900 -40.949 -3.907 -25.346 -99.200 -91.000 HIS 354 0.900 -43.912 -9.098 -21.295 -99.200 -91.000 PHE 359 1.000 -41.244 -8.271 -29.073 -99.200 -91.000 TRP 365 1.040 -32.674 -11.951 -21.065 -99.200 -91.000 TRP6 365 1.020 -30.467 -12.769 -21.248 -99.200 -91.000 PHE 377 1.000 -36.811 -2.560 -27.933 -99.200 -91.000 PHE 380 1.000 -33.308 2.647 -25.419 -99.200 -91.000 HIS 385 0.900 -42.516 13.712 -28.385 -99.200 -91.000 PHE 392 1.000 -24.133 8.379 -21.624 -99.200 -91.000 PHE 405 1.000 -21.404 -10.911 -16.350 -99.200 -91.000 TYR 408 0.840 -14.672 -8.040 -9.462 -99.200 -91.000 PHE 410 1.000 -20.470 -10.058 -11.201 -99.200 -91.000 TYR 422 0.840 -44.682 -5.392 -12.560 -99.200 -91.000 HIS 423 0.900 -46.146 -1.933 -5.196 -99.200 -91.000 TYR 438 0.840 -17.314 -9.523 -4.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1oA1 LYS 30 HA 0.11 -0.00 0.13 -0.75 4.32 3.81 3k1oA1 LYS 30 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 3k1oA1 LYS 30 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 3k1oA1 LYS 30 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.42 3k1oA1 LYS 30 HG3 0.04 -0.00 -0.12 -0.04 1.46 1.34 3k1oA1 LYS 30 HD2 0.02 0.02 -0.04 -0.04 1.69 1.66 3k1oA1 LYS 30 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3k1oA1 LYS 30 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3k1oA1 LYS 30 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 3k1oA1 THR 31 H 0.05 0.19 0.12 -0.55 8.28 8.09 3k1oA1 THR 31 HA 0.06 0.09 0.96 -0.75 4.39 4.76 3k1oA1 THR 31 HB -0.01 0.03 0.12 -0.04 4.32 4.41 3k1oA1 THR 31 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 3k1oA1 PRO 32 HA -1.26 0.10 0.27 -0.51 4.44 3.05 3k1oA1 PRO 32 HB2 -0.20 -0.07 -0.26 -0.04 2.28 1.72 3k1oA1 PRO 32 HB3 -0.45 0.13 -0.25 -0.04 2.02 1.41 3k1oA1 PRO 32 HG2 -0.08 -0.01 -0.17 -0.04 2.03 1.73 3k1oA1 PRO 32 HG3 -0.07 -0.00 -0.11 -0.04 2.03 1.81 3k1oA1 PRO 32 HD2 -0.06 0.08 0.08 -0.04 3.68 3.74 3k1oA1 PRO 32 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 3k1oA1 PRO 33 HA -0.05 -0.00 0.44 -0.51 4.44 4.32 3k1oA1 PRO 33 HB2 0.01 0.08 0.02 -0.04 2.28 2.34 3k1oA1 PRO 33 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 3k1oA1 PRO 33 HG2 -0.02 0.00 0.17 -0.04 2.03 2.14 3k1oA1 PRO 33 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 3k1oA1 PRO 33 HD2 -0.65 0.20 0.25 -0.04 3.68 3.44 3k1oA1 PRO 33 HD3 -0.53 0.12 0.19 -0.04 3.65 3.38 3k1oA1 VAL 34 H 0.01 0.06 0.20 -0.55 8.24 7.95 3k1oA1 VAL 34 HA 0.07 0.20 0.66 -0.75 4.13 4.30 3k1oA1 VAL 34 HB 0.03 -0.06 -0.01 -0.04 2.12 2.04 3k1oA1 VAL 34 HG13 0.10 0.02 -0.11 -0.04 0.97 0.94 3k1oA1 VAL 34 HG23 0.02 0.01 -0.00 -0.04 0.95 0.92 3k1oA1 TYR 35 H 0.19 0.30 0.26 -0.55 8.29 8.48 3k1oA1 TYR 35 HA -0.01 0.21 0.90 -0.75 4.56 4.91 3k1oA1 TYR 35 HB2 -0.13 0.05 0.04 -0.04 3.06 2.98 3k1oA1 TYR 35 HB3 -0.27 -0.11 0.14 -0.04 2.98 2.69 3k1oA1 TYR 35 HD2 -0.08 0.01 -0.01 -0.04 7.15 7.03 3k1oA1 TYR 35 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.85 3k1oA1 PRO 36 HA -0.06 -0.06 0.32 -0.51 4.44 4.13 3k1oA1 PRO 36 HB2 -0.21 0.02 -0.07 -0.04 2.28 1.98 3k1oA1 PRO 36 HB3 -0.15 0.00 0.07 -0.04 2.02 1.91 3k1oA1 PRO 36 HG2 -0.90 0.03 0.06 -0.04 2.03 1.18 3k1oA1 PRO 36 HG3 -0.31 0.06 0.06 -0.04 2.03 1.80 3k1oA1 PRO 36 HD2 -0.84 0.11 0.25 -0.04 3.68 3.16 3k1oA1 PRO 36 HD3 -0.21 0.20 0.15 -0.04 3.65 3.76 3k1oA1 VAL 37 H -0.03 0.01 0.16 -0.55 8.24 7.84 3k1oA1 VAL 37 HA -0.19 0.28 0.79 -0.75 4.13 4.25 3k1oA1 VAL 37 HB -0.04 -0.09 0.08 -0.04 2.12 2.03 3k1oA1 VAL 37 HG13 -0.10 -0.19 -0.38 -0.04 0.97 0.25 3k1oA1 VAL 37 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 3k1oA1 THR 38 H -0.04 0.06 0.10 -0.55 8.28 7.86 3k1oA1 THR 38 HA -0.02 -0.00 0.36 -0.75 4.39 3.98 3k1oA1 THR 38 HB -0.02 -0.03 0.01 -0.04 4.32 4.25 3k1oA1 THR 38 HG23 -0.03 -0.00 -0.76 -0.04 1.22 0.38 3k1oA1 VAL 39 H -0.05 0.08 -1.09 -0.55 8.24 6.63 3k1oA1 VAL 39 HA 0.03 0.07 0.45 -0.75 4.13 3.92 3k1oA1 VAL 39 HB 0.00 0.03 0.19 -0.04 2.12 2.31 3k1oA1 VAL 39 HG13 -0.05 0.04 0.07 -0.04 0.97 0.98 3k1oA1 VAL 39 HG23 0.04 -0.00 0.17 -0.04 0.95 1.12 3k1oA1 PRO 40 HA -0.04 0.04 0.14 -0.51 4.44 4.07 3k1oA1 PRO 40 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 3k1oA1 PRO 40 HB3 -0.07 0.06 0.01 -0.04 2.02 1.98 3k1oA1 PRO 40 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 3k1oA1 PRO 40 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 3k1oA1 PRO 40 HD2 0.02 0.20 -0.08 -0.04 3.68 3.77 3k1oA1 PRO 40 HD3 -0.02 -0.04 -0.17 -0.04 3.65 3.38 3k1oA1 PHE 41 H 0.23 0.06 -0.28 -0.55 8.34 7.79 3k1oA1 PHE 41 HA -0.02 0.06 0.32 -0.75 4.62 4.23 3k1oA1 PHE 41 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.12 3k1oA1 PHE 41 HB3 -0.01 0.03 -0.05 -0.04 3.06 2.99 3k1oA1 PHE 41 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.24 3k1oA1 PHE 41 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 3k1oA1 PHE 41 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 3k1oA1 LEU 42 H 0.10 0.23 -0.19 -0.55 8.37 7.96 3k1oA1 LEU 42 HA 0.03 0.11 1.07 -0.75 4.35 4.81 3k1oA1 LEU 42 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 3k1oA1 LEU 42 HB3 0.02 -0.10 0.06 -0.04 1.64 1.57 3k1oA1 LEU 42 HG 0.10 -0.11 -0.25 -0.04 1.64 1.34 3k1oA1 LEU 42 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 3k1oA1 LEU 42 HD23 0.05 0.03 -0.05 -0.04 0.89 0.87 3k1oA1 GLY 43 H -0.03 -0.16 0.21 -0.55 8.43 7.90 3k1oA1 GLY 43 HA2 -0.17 0.13 0.40 -0.51 4.01 3.87 3k1oA1 GLY 43 HA3 -0.08 0.29 0.62 -0.51 4.01 4.33 3k1oA1 HIS 44 H 0.02 0.49 0.29 -0.55 8.41 8.67 3k1oA1 HIS 44 HA -0.05 0.18 0.66 -0.75 4.63 4.67 3k1oA1 HIS 44 HB2 0.03 0.00 0.06 -0.04 3.26 3.31 3k1oA1 HIS 44 HB3 -0.17 -0.00 0.16 -0.04 3.20 3.14 3k1oA1 HIS 44 HD2 0.45 -0.01 0.03 -0.04 6.97 7.40 3k1oA1 HIS 44 HE1 0.15 0.08 0.07 -0.04 7.75 8.00 3k1oA1 ILE 45 H -0.04 0.06 -0.79 -0.55 8.25 6.93 3k1oA1 ILE 45 HA -0.01 0.09 0.20 -0.75 4.18 3.71 3k1oA1 ILE 45 HB -0.02 -0.12 0.08 -0.04 1.89 1.79 3k1oA1 ILE 45 HG12 0.05 0.04 -0.00 -0.04 1.49 1.53 3k1oA1 ILE 45 HG13 0.05 0.04 -0.03 -0.04 1.21 1.23 3k1oA1 ILE 45 HG23 0.01 0.06 -0.05 -0.04 0.93 0.90 3k1oA1 ILE 45 HD13 0.08 0.00 -0.27 -0.04 0.88 0.65 3k1oA1 VAL 46 H -0.02 0.17 -0.17 -0.55 8.24 7.68 3k1oA1 VAL 46 HA 0.02 0.10 0.38 -0.75 4.13 3.89 3k1oA1 VAL 46 HB 0.00 0.01 0.06 -0.04 2.12 2.16 3k1oA1 VAL 46 HG13 -0.02 0.02 0.01 -0.04 0.97 0.94 3k1oA1 VAL 46 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 3k1oA1 GLN 47 H -0.10 0.12 -0.13 -0.55 8.47 7.81 3k1oA1 GLN 47 HA -0.09 0.02 0.38 -0.75 4.36 3.91 3k1oA1 GLN 47 HB2 -0.57 0.09 0.08 -0.04 2.15 1.71 3k1oA1 GLN 47 HB3 -0.26 0.01 0.02 -0.04 2.02 1.75 3k1oA1 GLN 47 HG2 0.05 0.05 0.03 -0.04 2.40 2.48 3k1oA1 GLN 47 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 3k1oA1 GLN 47 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 3k1oA1 GLN 47 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 3k1oA1 PHE 48 H -0.24 0.51 -0.27 -0.55 8.34 7.79 3k1oA1 PHE 48 HA -0.22 0.02 0.29 -0.75 4.62 3.96 3k1oA1 PHE 48 HB2 -0.30 -0.06 -0.02 -0.04 3.15 2.72 3k1oA1 PHE 48 HB3 -0.17 0.08 -0.03 -0.04 3.06 2.90 3k1oA1 PHE 48 HD2 0.16 0.01 -0.16 -0.04 7.28 7.25 3k1oA1 PHE 48 HE2 0.11 0.01 -0.11 -0.04 7.38 7.36 3k1oA1 PHE 48 HZ 0.12 0.01 -0.12 -0.04 7.32 7.29 3k1oA1 GLY 49 H 0.05 0.31 -0.29 -0.55 8.43 7.96 3k1oA1 GLY 49 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 3k1oA1 GLY 49 HA3 0.11 -0.03 0.26 -0.51 4.01 3.84 3k1oA1 LYS 50 H -0.01 0.41 -0.13 -0.55 8.42 8.13 3k1oA1 LYS 50 HA 0.08 0.01 0.43 -0.75 4.32 4.08 3k1oA1 LYS 50 HB2 0.04 0.00 0.08 -0.04 1.87 1.96 3k1oA1 LYS 50 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 3k1oA1 LYS 50 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 3k1oA1 LYS 50 HG3 0.03 -0.00 -0.14 -0.04 1.46 1.30 3k1oA1 LYS 50 HD2 0.08 -0.04 0.00 -0.04 1.69 1.69 3k1oA1 LYS 50 HD3 0.09 0.04 0.08 -0.04 1.68 1.85 3k1oA1 LYS 50 HE2 0.20 -0.02 -0.02 -0.04 2.99 3.11 3k1oA1 LYS 50 HE3 0.15 0.03 -0.02 -0.04 2.99 3.11 3k1oA1 ASN 51 H -0.10 0.38 -0.11 -0.55 8.53 8.16 3k1oA1 ASN 51 HA -0.37 0.20 0.52 -0.75 4.76 4.36 3k1oA1 ASN 51 HB2 -0.03 0.10 -0.01 -0.04 2.88 2.90 3k1oA1 ASN 51 HB3 -0.06 -0.02 0.12 -0.04 2.79 2.79 3k1oA1 ASN 51 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 3k1oA1 ASN 51 HD22 -0.02 0.08 0.02 -0.04 7.74 7.78 3k1oA1 PRO 52 HA -0.12 0.05 0.71 -0.51 4.44 4.57 3k1oA1 PRO 52 HB2 -0.51 -0.05 -0.02 -0.04 2.28 1.65 3k1oA1 PRO 52 HB3 -1.96 0.19 0.11 -0.04 2.02 0.32 3k1oA1 PRO 52 HG2 -0.72 -0.05 0.03 -0.04 2.03 1.25 3k1oA1 PRO 52 HG3 -0.67 0.15 0.04 -0.04 2.03 1.51 3k1oA1 PRO 52 HD2 -1.47 0.01 0.13 -0.04 3.68 2.31 3k1oA1 PRO 52 HD3 -0.56 0.37 -0.18 -0.04 3.65 3.24 3k1oA1 LEU 53 H -0.54 0.19 -0.05 -0.55 8.37 7.43 3k1oA1 LEU 53 HA -0.16 0.13 0.50 -0.75 4.35 4.07 3k1oA1 LEU 53 HB2 -0.27 0.11 0.04 -0.04 1.64 1.48 3k1oA1 LEU 53 HB3 -0.26 -0.07 0.10 -0.04 1.64 1.37 3k1oA1 LEU 53 HG -0.20 -0.06 -0.30 -0.04 1.64 1.05 3k1oA1 LEU 53 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.60 3k1oA1 LEU 53 HD23 -0.45 0.03 -0.04 -0.04 0.89 0.40 3k1oA1 GLU 54 H -0.15 0.12 -0.10 -0.55 8.60 7.93 3k1oA1 GLU 54 HA -0.06 0.09 0.34 -0.75 4.29 3.90 3k1oA1 GLU 54 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 3k1oA1 GLU 54 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 3k1oA1 GLU 54 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 3k1oA1 GLU 54 HG3 0.00 0.00 -0.02 -0.04 2.34 2.28 3k1oA1 PHE 55 H 0.06 0.20 -0.56 -0.55 8.34 7.48 3k1oA1 PHE 55 HA -0.08 0.03 0.39 -0.75 4.62 4.20 3k1oA1 PHE 55 HB2 -0.04 0.10 -0.01 -0.04 3.15 3.16 3k1oA1 PHE 55 HB3 -0.07 0.06 0.15 -0.04 3.06 3.15 3k1oA1 PHE 55 HD2 0.10 0.03 -0.03 -0.04 7.28 7.33 3k1oA1 PHE 55 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 3k1oA1 PHE 55 HZ -0.29 -0.06 -0.02 -0.04 7.32 6.92 3k1oA1 MET 56 H -0.04 0.57 -0.17 -0.55 8.47 8.28 3k1oA1 MET 56 HA -0.49 -0.01 0.39 -0.75 4.52 3.66 3k1oA1 MET 56 HB2 -0.01 0.13 0.21 -0.04 2.15 2.44 3k1oA1 MET 56 HB3 0.08 -0.06 -0.01 -0.04 2.03 2.01 3k1oA1 MET 56 HG2 0.13 -0.09 0.01 -0.04 2.63 2.64 3k1oA1 MET 56 HG3 0.26 0.16 0.13 -0.04 2.56 3.06 3k1oA1 MET 56 HE3 0.04 -0.01 -0.15 -0.04 2.10 1.95 3k1oA1 GLN 57 H -0.12 0.65 -0.09 -0.55 8.47 8.36 3k1oA1 GLN 57 HA -0.09 0.02 0.38 -0.75 4.36 3.91 3k1oA1 GLN 57 HB2 -0.08 0.07 0.06 -0.04 2.15 2.16 3k1oA1 GLN 57 HB3 -0.06 -0.05 -0.04 -0.04 2.02 1.83 3k1oA1 GLN 57 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 3k1oA1 GLN 57 HG3 -0.06 0.08 0.04 -0.04 2.39 2.41 3k1oA1 GLN 57 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 3k1oA1 GLN 57 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 3k1oA1 ARG 58 H -0.21 0.36 -0.50 -0.55 8.46 7.56 3k1oA1 ARG 58 HA -0.13 -0.00 0.41 -0.75 4.34 3.87 3k1oA1 ARG 58 HB2 -0.11 0.26 0.21 -0.04 1.90 2.22 3k1oA1 ARG 58 HB3 -0.28 0.06 0.12 -0.04 1.80 1.66 3k1oA1 ARG 58 HG2 -0.04 -0.07 0.04 -0.04 1.67 1.56 3k1oA1 ARG 58 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 3k1oA1 ARG 58 HD2 0.13 -0.02 -0.06 -0.04 3.22 3.23 3k1oA1 ARG 58 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 3k1oA1 CYS 59 H -0.72 0.51 -0.03 -0.55 8.50 7.72 3k1oA1 CYS 59 HA -0.74 -0.02 0.41 -0.75 4.58 3.48 3k1oA1 CYS 59 HB2 -1.61 0.10 0.13 -0.04 2.97 1.55 3k1oA1 CYS 59 HB3 -1.38 -0.02 -0.03 -0.04 2.97 1.51 3k1oA1 LYS 60 H -0.69 0.64 -0.08 -0.55 8.42 7.74 3k1oA1 LYS 60 HA -0.33 0.20 0.30 -0.75 4.32 3.73 3k1oA1 LYS 60 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 3k1oA1 LYS 60 HB3 -0.11 0.08 0.04 -0.04 1.79 1.75 3k1oA1 LYS 60 HG2 -0.00 -0.05 -0.22 -0.04 1.46 1.14 3k1oA1 LYS 60 HG3 0.10 -0.05 -0.14 -0.04 1.46 1.33 3k1oA1 LYS 60 HD2 0.12 0.07 -0.02 -0.04 1.69 1.82 3k1oA1 LYS 60 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 3k1oA1 LYS 60 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.90 3k1oA1 LYS 60 HE3 0.08 -0.13 -0.04 -0.04 2.99 2.86 3k1oA1 ARG 61 H -0.22 0.31 -0.73 -0.55 8.46 7.27 3k1oA1 ARG 61 HA -0.05 0.01 0.62 -0.75 4.34 4.16 3k1oA1 ARG 61 HB2 -0.07 0.10 0.09 -0.04 1.90 1.98 3k1oA1 ARG 61 HB3 -0.09 0.06 0.22 -0.04 1.80 1.95 3k1oA1 ARG 61 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.45 3k1oA1 ARG 61 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.60 3k1oA1 ARG 61 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.09 3k1oA1 ARG 61 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.13 3k1oA1 ASP 62 H -0.13 0.84 0.21 -0.55 8.40 8.78 3k1oA1 ASP 62 HA -0.01 0.01 0.44 -0.75 4.63 4.31 3k1oA1 ASP 62 HB2 0.04 0.07 0.15 -0.04 2.71 2.93 3k1oA1 ASP 62 HB3 0.06 -0.06 0.04 -0.04 2.70 2.70 3k1oA1 LEU 63 H -0.11 0.57 -0.13 -0.55 8.37 8.16 3k1oA1 LEU 63 HA 0.00 0.13 0.68 -0.75 4.35 4.40 3k1oA1 LEU 63 HB2 -0.10 0.13 0.01 -0.04 1.64 1.64 3k1oA1 LEU 63 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 3k1oA1 LEU 63 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 3k1oA1 LEU 63 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 3k1oA1 LEU 63 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 3k1oA1 LYS 64 H -0.03 0.27 -0.56 -0.55 8.42 7.55 3k1oA1 LYS 64 HA 0.01 0.06 0.29 -0.75 4.32 3.92 3k1oA1 LYS 64 HB2 0.03 0.12 0.05 -0.04 1.87 2.03 3k1oA1 LYS 64 HB3 0.02 -0.10 0.17 -0.04 1.79 1.84 3k1oA1 LYS 64 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 3k1oA1 LYS 64 HG3 0.01 0.09 -0.36 -0.04 1.46 1.15 3k1oA1 LYS 64 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 3k1oA1 LYS 64 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 3k1oA1 LYS 64 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3k1oA1 LYS 64 HE3 0.01 0.12 -0.02 -0.04 2.99 3.05 3k1oA1 SER 65 H 0.01 0.29 -0.28 -0.55 8.46 7.94 3k1oA1 SER 65 HA 0.12 0.00 0.72 -0.75 4.49 4.57 3k1oA1 SER 65 HB2 0.18 0.15 -0.16 -0.04 3.95 4.08 3k1oA1 SER 65 HB3 0.11 0.05 -0.08 -0.04 3.93 3.97 3k1oA1 GLY 66 H 0.13 0.12 0.10 -0.55 8.43 8.23 3k1oA1 GLY 66 HA2 0.17 0.17 0.36 -0.51 4.01 4.19 3k1oA1 GLY 66 HA3 0.12 -0.06 0.19 -0.51 4.01 3.74 3k1oA1 VAL 67 H 0.22 0.08 -0.31 -0.55 8.24 7.67 3k1oA1 VAL 67 HA -0.03 0.26 1.06 -0.75 4.13 4.66 3k1oA1 VAL 67 HB 0.32 -0.01 0.06 -0.04 2.12 2.45 3k1oA1 VAL 67 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 3k1oA1 VAL 67 HG23 0.12 -0.05 -0.11 -0.04 0.95 0.87 3k1oA1 PHE 68 H -0.45 0.47 0.26 -0.55 8.34 8.06 3k1oA1 PHE 68 HA -0.16 0.15 0.63 -0.75 4.62 4.49 3k1oA1 PHE 68 HB2 -0.10 0.13 -0.02 -0.04 3.15 3.12 3k1oA1 PHE 68 HB3 -0.09 0.10 -0.31 -0.04 3.06 2.72 3k1oA1 PHE 68 HD2 -0.13 0.05 -0.46 -0.04 7.28 6.71 3k1oA1 PHE 68 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.05 3k1oA1 PHE 68 HZ -0.19 -0.04 -0.01 -0.04 7.32 7.04 3k1oA1 THR 69 H 0.08 0.61 0.06 -0.55 8.28 8.48 3k1oA1 THR 69 HA -0.08 0.20 1.06 -0.75 4.39 4.81 3k1oA1 THR 69 HB 0.01 -0.01 -0.09 -0.04 4.32 4.18 3k1oA1 THR 69 HG23 -0.01 0.00 -0.27 -0.04 1.22 0.91 3k1oA1 ILE 70 H -0.03 0.72 0.35 -0.55 8.25 8.74 3k1oA1 ILE 70 HA 0.06 0.16 0.96 -0.75 4.18 4.60 3k1oA1 ILE 70 HB 0.05 -0.12 0.08 -0.04 1.89 1.85 3k1oA1 ILE 70 HG12 -0.08 0.22 0.12 -0.04 1.49 1.71 3k1oA1 ILE 70 HG13 -0.08 -0.11 -0.10 -0.04 1.21 0.87 3k1oA1 ILE 70 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 3k1oA1 ILE 70 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 3k1oA1 SER 71 H 0.64 0.19 0.13 -0.55 8.46 8.88 3k1oA1 SER 71 HA 0.04 0.33 0.84 -0.75 4.49 4.94 3k1oA1 SER 71 HB2 0.02 -0.03 -0.10 -0.04 3.95 3.80 3k1oA1 SER 71 HB3 0.10 0.09 -0.14 -0.04 3.93 3.94 3k1oA1 ILE 72 H -0.07 0.71 0.13 -0.55 8.25 8.46 3k1oA1 ILE 72 HA -0.08 -0.07 0.98 -0.75 4.18 4.25 3k1oA1 ILE 72 HB -0.32 0.17 0.16 -0.04 1.89 1.86 3k1oA1 ILE 72 HG12 -0.33 -0.09 -0.20 -0.04 1.49 0.83 3k1oA1 ILE 72 HG13 -1.07 0.11 -0.06 -0.04 1.21 0.15 3k1oA1 ILE 72 HG23 -0.20 0.01 -0.12 -0.04 0.93 0.58 3k1oA1 ILE 72 HD13 -0.32 -0.02 -0.15 -0.04 0.88 0.35 3k1oA1 GLY 73 H -0.03 -0.12 0.18 -0.55 8.43 7.92 3k1oA1 GLY 73 HA2 -0.01 0.10 0.38 -0.51 4.01 3.98 3k1oA1 GLY 73 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 3k1oA1 GLY 74 H -0.03 -0.03 -0.33 -0.55 8.43 7.50 3k1oA1 GLY 74 HA2 -0.02 -0.06 0.17 -0.51 4.01 3.59 3k1oA1 GLY 74 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 3k1oA1 GLN 75 H -0.01 0.09 -0.50 -0.55 8.47 7.50 3k1oA1 GLN 75 HA 0.00 0.15 0.91 -0.75 4.36 4.67 3k1oA1 GLN 75 HB2 0.02 0.16 -0.05 -0.04 2.15 2.24 3k1oA1 GLN 75 HB3 0.03 -0.07 0.10 -0.04 2.02 2.03 3k1oA1 GLN 75 HG2 0.02 -0.01 0.07 -0.04 2.40 2.43 3k1oA1 GLN 75 HG3 0.05 0.11 0.06 -0.04 2.39 2.57 3k1oA1 GLN 75 HE21 0.01 0.10 0.08 -0.04 6.97 7.11 3k1oA1 GLN 75 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3k1oA1 ARG 76 H 0.00 0.18 0.06 -0.55 8.46 8.15 3k1oA1 ARG 76 HA 0.00 0.20 0.48 -0.75 4.34 4.27 3k1oA1 ARG 76 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 3k1oA1 ARG 76 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.75 3k1oA1 ARG 76 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.52 3k1oA1 ARG 76 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 3k1oA1 ARG 76 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 3k1oA1 ARG 76 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 3k1oA1 VAL 77 H -0.04 0.53 0.40 -0.55 8.24 8.58 3k1oA1 VAL 77 HA -0.01 0.21 1.04 -0.75 4.13 4.62 3k1oA1 VAL 77 HB -0.17 -0.15 0.14 -0.04 2.12 1.90 3k1oA1 VAL 77 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 3k1oA1 VAL 77 HG23 -0.20 0.04 -0.01 -0.04 0.95 0.74 3k1oA1 THR 78 H -0.03 0.40 0.06 -0.55 8.28 8.17 3k1oA1 THR 78 HA -0.12 0.14 0.85 -0.75 4.39 4.50 3k1oA1 THR 78 HB -0.03 -0.04 0.02 -0.04 4.32 4.22 3k1oA1 THR 78 HG23 -0.07 -0.00 -0.27 -0.04 1.22 0.83 3k1oA1 ILE 79 H -0.37 0.77 0.37 -0.55 8.25 8.47 3k1oA1 ILE 79 HA -0.18 0.35 1.00 -0.75 4.18 4.59 3k1oA1 ILE 79 HB -1.07 0.02 0.18 -0.04 1.89 0.98 3k1oA1 ILE 79 HG12 -0.16 0.03 -0.24 -0.04 1.49 1.08 3k1oA1 ILE 79 HG13 -0.28 0.04 -0.18 -0.04 1.21 0.76 3k1oA1 ILE 79 HG23 -0.25 -0.02 -0.26 -0.04 0.93 0.35 3k1oA1 ILE 79 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 3k1oA1 VAL 80 H -0.11 0.60 0.29 -0.55 8.24 8.48 3k1oA1 VAL 80 HA -0.04 0.00 0.72 -0.75 4.13 4.05 3k1oA1 VAL 80 HB -0.07 -0.01 0.17 -0.04 2.12 2.18 3k1oA1 VAL 80 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 3k1oA1 VAL 80 HG23 0.10 0.03 -0.06 -0.04 0.95 0.97 3k1oA1 GLY 81 H -0.05 0.55 0.30 -0.55 8.43 8.68 3k1oA1 GLY 81 HA2 0.04 0.05 0.60 -0.51 4.01 4.19 3k1oA1 GLY 81 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 3k1oA1 ASP 82 H 0.04 0.07 -0.31 -0.55 8.40 7.65 3k1oA1 ASP 82 HA 0.04 0.26 0.88 -0.75 4.63 5.05 3k1oA1 ASP 82 HB2 0.09 -0.05 -0.00 -0.04 2.71 2.71 3k1oA1 ASP 82 HB3 0.07 -0.02 0.05 -0.04 2.70 2.76 3k1oA1 PRO 83 HA -1.52 0.13 0.18 -0.51 4.44 2.72 3k1oA1 PRO 83 HB2 -0.32 0.03 -0.13 -0.04 2.28 1.82 3k1oA1 PRO 83 HB3 -0.12 0.15 0.07 -0.04 2.02 2.08 3k1oA1 PRO 83 HG2 -0.26 -0.05 0.06 -0.04 2.03 1.74 3k1oA1 PRO 83 HG3 -0.07 0.10 0.10 -0.04 2.03 2.12 3k1oA1 PRO 83 HD2 -0.01 0.06 0.28 -0.04 3.68 3.97 3k1oA1 PRO 83 HD3 0.01 0.33 0.14 -0.04 3.65 4.09 3k1oA1 HIS 84 H -0.16 0.10 -0.33 -0.55 8.41 7.46 3k1oA1 HIS 84 HA -0.06 0.11 0.36 -0.75 4.63 4.29 3k1oA1 HIS 84 HB2 -0.03 -0.02 -0.04 -0.04 3.26 3.13 3k1oA1 HIS 84 HB3 -0.02 0.02 0.04 -0.04 3.20 3.19 3k1oA1 HIS 84 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.86 3k1oA1 HIS 84 HE1 -0.04 0.05 0.00 -0.04 7.75 7.72 3k1oA1 GLU 85 H -0.05 0.75 -0.43 -0.55 8.60 8.32 3k1oA1 GLU 85 HA 0.08 0.12 0.64 -0.75 4.29 4.37 3k1oA1 GLU 85 HB2 0.05 0.13 0.02 -0.04 2.09 2.25 3k1oA1 GLU 85 HB3 0.07 -0.06 0.13 -0.04 1.99 2.09 3k1oA1 GLU 85 HG2 0.07 -0.07 -0.15 -0.04 2.34 2.16 3k1oA1 GLU 85 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.30 3k1oA1 HIS 86 H 0.01 0.58 -0.30 -0.55 8.41 8.16 3k1oA1 HIS 86 HA 0.11 0.09 0.36 -0.75 4.63 4.43 3k1oA1 HIS 86 HB2 0.17 0.08 0.05 -0.04 3.26 3.52 3k1oA1 HIS 86 HB3 0.41 -0.06 -0.08 -0.04 3.20 3.43 3k1oA1 HIS 86 HD2 0.03 -0.01 -0.18 -0.04 6.97 6.76 3k1oA1 HIS 86 HE1 0.12 0.19 0.06 -0.04 7.75 8.08 3k1oA1 SER 87 H 0.21 0.25 -0.17 -0.55 8.46 8.20 3k1oA1 SER 87 HA 0.26 0.01 0.27 -0.75 4.49 4.28 3k1oA1 SER 87 HB2 0.12 0.00 0.03 -0.04 3.95 4.06 3k1oA1 SER 87 HB3 0.14 0.05 0.06 -0.04 3.93 4.14 3k1oA1 ARG 88 H 0.14 0.23 -0.60 -0.55 8.46 7.68 3k1oA1 ARG 88 HA 0.07 0.04 0.43 -0.75 4.34 4.13 3k1oA1 ARG 88 HB2 0.10 0.19 0.07 -0.04 1.90 2.21 3k1oA1 ARG 88 HB3 0.06 0.18 0.15 -0.04 1.80 2.15 3k1oA1 ARG 88 HG2 0.08 -0.09 -0.00 -0.04 1.67 1.61 3k1oA1 ARG 88 HG3 0.06 -0.17 0.06 -0.04 1.67 1.57 3k1oA1 ARG 88 HD2 0.04 0.20 -0.02 -0.04 3.22 3.40 3k1oA1 ARG 88 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 3k1oA1 PHE 89 H 0.21 0.53 -0.36 -0.55 8.34 8.16 3k1oA1 PHE 89 HA -0.10 0.17 0.78 -0.75 4.62 4.72 3k1oA1 PHE 89 HB2 -0.14 -0.04 -0.06 -0.04 3.15 2.86 3k1oA1 PHE 89 HB3 -0.32 0.11 0.12 -0.04 3.06 2.93 3k1oA1 PHE 89 HD2 -0.90 -0.00 -0.39 -0.04 7.28 5.95 3k1oA1 PHE 89 HE2 -0.28 -0.00 -0.36 -0.04 7.38 6.70 3k1oA1 PHE 89 HZ -0.14 0.02 -0.37 -0.04 7.32 6.79 3k1oA1 PHE 90 H 0.30 0.35 0.08 -0.55 8.34 8.51 3k1oA1 PHE 90 HA 0.21 0.18 0.49 -0.75 4.62 4.74 3k1oA1 PHE 90 HB2 0.17 -0.03 -0.14 -0.04 3.15 3.11 3k1oA1 PHE 90 HB3 0.16 -0.07 -0.41 -0.04 3.06 2.71 3k1oA1 PHE 90 HD2 0.21 0.04 -0.12 -0.04 7.28 7.37 3k1oA1 PHE 90 HE2 -0.10 0.03 -0.08 -0.04 7.38 7.19 3k1oA1 PHE 90 HZ -0.20 0.06 -0.08 -0.04 7.32 7.05 3k1oA1 SER 91 H 0.16 0.32 -0.22 -0.55 8.46 8.16 3k1oA1 SER 91 HA 0.11 -0.01 0.64 -0.75 4.49 4.48 3k1oA1 SER 91 HB2 0.08 0.25 0.14 -0.04 3.95 4.37 3k1oA1 SER 91 HB3 0.06 -0.12 -0.01 -0.04 3.93 3.82 3k1oA1 PRO 92 HA -0.01 -0.09 0.36 -0.51 4.44 4.20 3k1oA1 PRO 92 HB2 -0.09 0.06 -0.03 -0.04 2.28 2.17 3k1oA1 PRO 92 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.94 3k1oA1 PRO 92 HG2 -0.07 0.27 0.04 -0.04 2.03 2.22 3k1oA1 PRO 92 HG3 -0.01 -0.04 0.05 -0.04 2.03 1.98 3k1oA1 PRO 92 HD2 -0.03 0.18 -0.62 -0.04 3.68 3.17 3k1oA1 PRO 92 HD3 0.04 0.14 -0.08 -0.04 3.65 3.72 3k1oA1 ARG 93 H -0.03 0.02 0.20 -0.55 8.46 8.10 3k1oA1 ARG 93 HA -0.02 0.22 0.64 -0.75 4.34 4.43 3k1oA1 ARG 93 HB2 -0.03 0.00 0.16 -0.04 1.90 1.99 3k1oA1 ARG 93 HB3 -0.06 -0.16 0.11 -0.04 1.80 1.65 3k1oA1 ARG 93 HG2 -0.03 0.03 0.12 -0.04 1.67 1.74 3k1oA1 ARG 93 HG3 -0.02 0.12 0.07 -0.04 1.67 1.80 3k1oA1 ARG 93 HD2 -0.03 -0.07 0.06 -0.04 3.22 3.13 3k1oA1 ARG 93 HD3 -0.02 0.04 0.05 -0.04 3.22 3.24 3k1oA1 ASN 94 H -0.10 0.10 0.20 -0.55 8.53 8.18 3k1oA1 ASN 94 HA -0.13 0.66 0.32 -0.75 4.76 4.85 3k1oA1 ASN 94 HB2 -0.46 -0.10 0.15 -0.04 2.88 2.42 3k1oA1 ASN 94 HB3 -1.07 -0.03 0.05 -0.04 2.79 1.70 3k1oA1 ASN 94 HD21 0.15 0.05 0.06 -0.04 7.03 7.25 3k1oA1 ASN 94 HD22 -0.19 -0.08 0.07 -0.04 7.74 7.50 3k1oA1 GLU 95 H -0.15 -0.02 -0.23 -0.55 8.60 7.65 3k1oA1 GLU 95 HA -0.12 0.02 0.30 -0.75 4.29 3.74 3k1oA1 GLU 95 HB2 -0.06 -0.04 -0.01 -0.04 2.09 1.94 3k1oA1 GLU 95 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 3k1oA1 GLU 95 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 3k1oA1 GLU 95 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 3k1oA1 ILE 96 H -0.08 0.27 -0.37 -0.55 8.25 7.53 3k1oA1 ILE 96 HA -0.05 0.06 0.70 -0.75 4.18 4.14 3k1oA1 ILE 96 HB -0.06 0.01 0.11 -0.04 1.89 1.91 3k1oA1 ILE 96 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 3k1oA1 ILE 96 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.09 3k1oA1 ILE 96 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 3k1oA1 ILE 96 HD13 -0.04 -0.07 -0.10 -0.04 0.88 0.63 3k1oA1 LEU 97 H -0.09 0.47 -0.01 -0.55 8.37 8.19 3k1oA1 LEU 97 HA -0.12 0.19 0.97 -0.75 4.35 4.63 3k1oA1 LEU 97 HB2 -0.16 0.07 -0.04 -0.04 1.64 1.46 3k1oA1 LEU 97 HB3 -0.28 0.00 -0.10 -0.04 1.64 1.22 3k1oA1 LEU 97 HG -0.12 -0.12 -0.16 -0.04 1.64 1.19 3k1oA1 LEU 97 HD13 -0.32 0.03 0.00 -0.04 0.93 0.61 3k1oA1 LEU 97 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.66 3k1oA1 SER 98 H -0.11 0.65 0.28 -0.55 8.46 8.73 3k1oA1 SER 98 HA -0.04 0.21 1.13 -0.75 4.49 5.04 3k1oA1 SER 98 HB2 0.19 -0.21 0.09 -0.04 3.95 3.98 3k1oA1 SER 98 HB3 -0.01 0.25 -0.07 -0.04 3.93 4.07 3k1oA1 PRO 99 HA -0.50 0.23 0.87 -0.51 4.44 4.54 3k1oA1 PRO 99 HB2 -0.53 0.02 0.03 -0.04 2.28 1.76 3k1oA1 PRO 99 HB3 -0.42 0.17 0.13 -0.04 2.02 1.86 3k1oA1 PRO 99 HG2 0.19 -0.04 0.10 -0.04 2.03 2.24 3k1oA1 PRO 99 HG3 -0.19 0.09 0.08 -0.04 2.03 1.97 3k1oA1 PRO 99 HD2 0.32 0.01 0.33 -0.04 3.68 4.29 3k1oA1 PRO 99 HD3 -0.04 0.32 0.19 -0.04 3.65 4.08 3k1oA1 ARG 100 H 0.10 0.13 0.04 -0.55 8.46 8.18 3k1oA1 ARG 100 HA 0.02 0.08 0.25 -0.75 4.34 3.94 3k1oA1 ARG 100 HB2 -0.13 -0.06 0.10 -0.04 1.90 1.78 3k1oA1 ARG 100 HB3 0.03 -0.05 0.08 -0.04 1.80 1.83 3k1oA1 ARG 100 HG2 -0.01 0.10 -0.23 -0.04 1.67 1.49 3k1oA1 ARG 100 HG3 -0.05 0.02 -0.15 -0.04 1.67 1.45 3k1oA1 ARG 100 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.04 3k1oA1 ARG 100 HD3 -0.07 0.04 -0.22 -0.04 3.22 2.93 3k1oA1 GLU 101 H -0.03 0.06 -0.15 -0.55 8.60 7.93 3k1oA1 GLU 101 HA -0.02 0.10 0.40 -0.75 4.29 4.02 3k1oA1 GLU 101 HB2 -0.03 0.11 -0.05 -0.04 2.09 2.07 3k1oA1 GLU 101 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3k1oA1 GLU 101 HG2 -0.05 -0.05 -0.01 -0.04 2.34 2.18 3k1oA1 GLU 101 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.34 3k1oA1 VAL 102 H -0.19 0.08 -0.36 -0.55 8.24 7.22 3k1oA1 VAL 102 HA -0.11 0.22 0.51 -0.75 4.13 4.00 3k1oA1 VAL 102 HB -0.45 0.03 0.05 -0.04 2.12 1.71 3k1oA1 VAL 102 HG13 -0.25 -0.01 -0.19 -0.04 0.97 0.48 3k1oA1 VAL 102 HG23 -0.12 -0.01 -0.15 -0.04 0.95 0.63 3k1oA1 TYR 103 H -0.16 0.48 -0.14 -0.55 8.29 7.92 3k1oA1 TYR 103 HA -0.12 0.15 0.75 -0.75 4.56 4.59 3k1oA1 TYR 103 HB2 -0.52 0.04 0.02 -0.04 3.06 2.56 3k1oA1 TYR 103 HB3 -0.24 -0.09 0.16 -0.04 2.98 2.77 3k1oA1 TYR 103 HD2 -0.94 0.03 -0.13 -0.04 7.15 6.07 3k1oA1 TYR 103 HE2 -0.13 -0.01 0.02 -0.04 6.85 6.69 3k1oA1 THR 104 H 0.01 0.32 -0.49 -0.55 8.28 7.58 3k1oA1 THR 104 HA 0.06 0.09 0.34 -0.75 4.39 4.12 3k1oA1 THR 104 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 3k1oA1 THR 104 HG23 -0.01 0.07 -0.02 -0.04 1.22 1.22 3k1oA1 ILE 105 H 0.01 0.17 -0.44 -0.55 8.25 7.44 3k1oA1 ILE 105 HA -0.03 0.07 0.15 -0.75 4.18 3.62 3k1oA1 ILE 105 HB -0.03 0.02 -0.00 -0.04 1.89 1.83 3k1oA1 ILE 105 HG12 -0.07 -0.02 -0.26 -0.04 1.49 1.10 3k1oA1 ILE 105 HG13 -0.09 -0.01 -0.45 -0.04 1.21 0.63 3k1oA1 ILE 105 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 3k1oA1 ILE 105 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 3k1oA1 MET 106 H -0.01 0.41 -0.37 -0.55 8.47 7.95 3k1oA1 MET 106 HA -0.38 0.03 0.43 -0.75 4.52 3.84 3k1oA1 MET 106 HB2 0.19 0.15 0.02 -0.04 2.15 2.46 3k1oA1 MET 106 HB3 -0.64 -0.12 0.01 -0.04 2.03 1.24 3k1oA1 MET 106 HG2 -0.01 0.08 0.05 -0.04 2.63 2.71 3k1oA1 MET 106 HG3 0.17 -0.03 0.01 -0.04 2.56 2.67 3k1oA1 MET 106 HE3 -0.90 -0.02 -0.03 -0.04 2.10 1.10 3k1oA1 THR 107 H 0.02 0.51 -0.23 -0.55 8.28 8.04 3k1oA1 THR 107 HA 0.09 -0.03 0.15 -0.75 4.39 3.84 3k1oA1 THR 107 HB 0.05 -0.10 -0.10 -0.04 4.32 4.13 3k1oA1 THR 107 HG23 0.09 -0.02 -0.02 -0.04 1.22 1.24 3k1oA1 PRO 108 HA -0.02 -0.04 0.34 -0.51 4.44 4.21 3k1oA1 PRO 108 HB2 -0.08 0.07 -0.07 -0.04 2.28 2.16 3k1oA1 PRO 108 HB3 -0.04 -0.04 0.02 -0.04 2.02 1.93 3k1oA1 PRO 108 HG2 -0.05 0.11 0.01 -0.04 2.03 2.06 3k1oA1 PRO 108 HG3 -0.02 -0.04 -0.02 -0.04 2.03 1.90 3k1oA1 PRO 108 HD2 -0.09 0.49 -0.61 -0.04 3.68 3.44 3k1oA1 PRO 108 HD3 -0.02 0.15 -0.07 -0.04 3.65 3.67 3k1oA1 VAL 109 H -0.26 0.50 -0.19 -0.55 8.24 7.74 3k1oA1 VAL 109 HA -0.15 0.06 0.49 -0.75 4.13 3.77 3k1oA1 VAL 109 HB -0.85 0.06 0.13 -0.04 2.12 1.42 3k1oA1 VAL 109 HG13 -0.45 -0.04 -0.20 -0.04 0.97 0.24 3k1oA1 VAL 109 HG23 -0.27 0.00 -0.11 -0.04 0.95 0.54 3k1oA1 PHE 110 H -0.37 0.48 -0.05 -0.55 8.34 7.85 3k1oA1 PHE 110 HA -0.06 0.04 0.43 -0.75 4.62 4.27 3k1oA1 PHE 110 HB2 -0.03 0.09 -0.10 -0.04 3.15 3.08 3k1oA1 PHE 110 HB3 -0.04 -0.14 -0.07 -0.04 3.06 2.77 3k1oA1 PHE 110 HD2 -0.04 0.07 -0.15 -0.04 7.28 7.12 3k1oA1 PHE 110 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.19 3k1oA1 PHE 110 HZ -0.15 -0.00 -0.04 -0.04 7.32 7.09 3k1oA1 GLY 111 H 0.07 0.73 -0.11 -0.55 8.43 8.56 3k1oA1 GLY 111 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 3k1oA1 GLY 111 HA3 0.07 0.05 0.68 -0.51 4.01 4.30 3k1oA1 GLU 112 H 0.30 0.13 0.07 -0.55 8.60 8.56 3k1oA1 GLU 112 HA 0.08 0.15 0.28 -0.75 4.29 4.05 3k1oA1 GLY 113 H 0.23 -0.03 -0.69 -0.55 8.43 7.39 3k1oA1 GLY 113 HA2 0.03 0.40 0.69 -0.51 4.01 4.63 3k1oA1 GLY 113 HA3 0.01 -0.08 0.20 -0.51 4.01 3.63 3k1oA1 VAL 114 H 0.11 0.43 -0.26 -0.55 8.24 7.97 3k1oA1 VAL 114 HA 0.06 0.17 0.76 -0.75 4.13 4.37 3k1oA1 VAL 114 HB 0.04 0.00 -0.05 -0.04 2.12 2.07 3k1oA1 VAL 114 HG13 0.14 0.19 -0.47 -0.04 0.97 0.80 3k1oA1 VAL 114 HG23 0.02 -0.08 -0.25 -0.04 0.95 0.60 3k1oA1 ALA 115 H -0.09 0.15 0.04 -0.55 8.40 7.95 3k1oA1 ALA 115 HA -0.09 -0.10 0.13 -0.75 4.34 3.53 3k1oA1 ALA 115 HB3 -0.36 0.04 0.06 -0.04 1.41 1.11 3k1oA1 TYR 116 H 0.00 0.08 0.14 -0.55 8.29 7.97 3k1oA1 TYR 116 HA 0.01 -0.07 0.31 -0.75 4.56 4.06 3k1oA1 TYR 116 HB2 0.16 0.30 0.37 -0.04 3.06 3.85 3k1oA1 TYR 116 HB3 0.15 0.04 0.09 -0.04 2.98 3.21 3k1oA1 TYR 116 HD2 0.17 -0.01 -0.04 -0.04 7.15 7.23 3k1oA1 TYR 116 HE2 0.11 0.00 -0.05 -0.04 6.85 6.87 3k1oA1 ALA 117 H 0.07 0.54 -0.15 -0.55 8.40 8.31 3k1oA1 ALA 117 HA 0.06 0.16 0.74 -0.75 4.34 4.53 3k1oA1 ALA 117 HB3 0.09 -0.02 -0.13 -0.04 1.41 1.30 3k1oA1 ALA 118 H -0.00 -0.13 -0.09 -0.55 8.40 7.63 3k1oA1 ALA 118 HA -0.00 0.29 0.83 -0.75 4.34 4.70 3k1oA1 ALA 118 HB3 0.03 0.01 -0.30 -0.04 1.41 1.11 3k1oA1 PRO 119 HA -0.10 0.10 0.33 -0.51 4.44 4.26 3k1oA1 PRO 119 HB2 0.05 -0.14 0.09 -0.04 2.28 2.24 3k1oA1 PRO 119 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 3k1oA1 PRO 119 HG2 0.01 0.06 0.09 -0.04 2.03 2.16 3k1oA1 PRO 119 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 3k1oA1 PRO 119 HD2 0.01 0.09 0.20 -0.04 3.68 3.95 3k1oA1 PRO 119 HD3 -0.01 0.30 0.15 -0.04 3.65 4.05 3k1oA1 TYR 120 H 0.13 0.17 0.21 -0.55 8.29 8.25 3k1oA1 TYR 120 HA 0.09 0.05 0.23 -0.75 4.56 4.18 3k1oA1 TYR 120 HB2 0.06 0.04 0.12 -0.04 3.06 3.23 3k1oA1 TYR 120 HB3 0.08 0.01 0.08 -0.04 2.98 3.11 3k1oA1 TYR 120 HD2 0.10 -0.01 0.09 -0.04 7.15 7.30 3k1oA1 TYR 120 HE2 0.06 0.00 0.06 -0.04 6.85 6.93 3k1oA1 PRO 121 HA 0.10 0.10 0.39 -0.51 4.44 4.52 3k1oA1 PRO 121 HB2 0.09 0.05 -0.03 -0.04 2.28 2.36 3k1oA1 PRO 121 HB3 0.08 0.07 0.07 -0.04 2.02 2.21 3k1oA1 PRO 121 HG2 0.09 0.08 -0.01 -0.04 2.03 2.15 3k1oA1 PRO 121 HG3 0.11 0.08 0.04 -0.04 2.03 2.22 3k1oA1 PRO 121 HD2 0.09 0.17 -1.07 -0.04 3.68 2.83 3k1oA1 PRO 121 HD3 0.18 -0.09 -0.12 -0.04 3.65 3.58 3k1oA1 ARG 122 H 0.11 0.19 -0.20 -0.55 8.46 8.00 3k1oA1 ARG 122 HA 0.23 0.02 0.50 -0.75 4.34 4.33 3k1oA1 MET 123 H 0.07 0.71 -0.25 -0.55 8.47 8.45 3k1oA1 MET 123 HA 0.03 -0.06 0.29 -0.75 4.52 4.02 3k1oA1 MET 123 HB2 -0.00 0.12 -0.10 -0.04 2.15 2.13 3k1oA1 MET 123 HB3 0.10 0.03 0.14 -0.04 2.03 2.26 3k1oA1 MET 123 HG2 0.01 0.09 -0.21 -0.04 2.63 2.48 3k1oA1 MET 123 HG3 -0.11 -0.22 0.06 -0.04 2.56 2.25 3k1oA1 MET 123 HE3 0.45 0.00 0.05 -0.04 2.10 2.55 3k1oA1 ARG 124 H 0.10 0.86 0.06 -0.55 8.46 8.92 3k1oA1 ARG 124 HA 0.03 -0.00 0.37 -0.75 4.34 3.98 3k1oA1 ARG 124 HB2 0.07 -0.05 0.11 -0.04 1.90 1.99 3k1oA1 ARG 124 HB3 0.05 0.07 0.15 -0.04 1.80 2.03 3k1oA1 ARG 124 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 3k1oA1 ARG 124 HG3 -0.04 -0.01 -0.24 -0.04 1.67 1.33 3k1oA1 ARG 124 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 3k1oA1 ARG 124 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 3k1oA1 GLU 125 H 0.04 0.50 -0.29 -0.55 8.60 8.31 3k1oA1 GLU 125 HA -0.22 -0.03 0.39 -0.75 4.29 3.67 3k1oA1 GLU 125 HB2 0.07 0.28 0.28 -0.04 2.09 2.68 3k1oA1 GLU 125 HB3 0.15 0.03 0.21 -0.04 1.99 2.34 3k1oA1 GLU 125 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 3k1oA1 GLU 125 HG3 -0.12 0.01 0.09 -0.04 2.34 2.28 3k1oA1 GLN 126 H 0.14 0.90 0.04 -0.55 8.47 9.00 3k1oA1 GLN 126 HA 0.79 -0.03 0.41 -0.75 4.36 4.77 3k1oA1 GLN 126 HB2 0.07 0.08 0.20 -0.04 2.15 2.46 3k1oA1 GLN 126 HB3 0.07 -0.07 0.01 -0.04 2.02 1.99 3k1oA1 GLN 126 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 3k1oA1 GLN 126 HG3 0.16 0.17 -0.01 -0.04 2.39 2.67 3k1oA1 GLN 126 HE21 0.10 0.20 0.05 -0.04 6.97 7.28 3k1oA1 GLN 126 HE22 0.21 -0.05 -0.03 -0.04 7.69 7.78 3k1oA1 LEU 127 H 0.02 0.68 0.04 -0.55 8.37 8.57 3k1oA1 LEU 127 HA -0.00 -0.06 0.38 -0.75 4.35 3.92 3k1oA1 LEU 127 HB2 -0.01 0.14 0.11 -0.04 1.64 1.83 3k1oA1 LEU 127 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 3k1oA1 LEU 127 HG -0.06 0.03 0.04 -0.04 1.64 1.61 3k1oA1 LEU 127 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3k1oA1 LEU 127 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.72 3k1oA1 ASN 128 H -0.15 0.55 -0.39 -0.55 8.53 7.99 3k1oA1 ASN 128 HA -0.10 -0.00 0.53 -0.75 4.76 4.43 3k1oA1 ASN 128 HB2 -0.43 0.23 0.20 -0.04 2.88 2.84 3k1oA1 ASN 128 HB3 -0.28 -0.07 -0.01 -0.04 2.79 2.39 3k1oA1 ASN 128 HD21 -0.10 -0.04 -0.03 -0.04 7.03 6.82 3k1oA1 ASN 128 HD22 -0.18 -0.03 -0.01 -0.04 7.74 7.48 3k1oA1 PHE 129 H -0.57 0.46 0.05 -0.55 8.34 7.73 3k1oA1 PHE 129 HA -0.05 0.01 0.41 -0.75 4.62 4.24 3k1oA1 PHE 129 HB2 -0.07 0.04 0.13 -0.04 3.15 3.20 3k1oA1 PHE 129 HB3 -0.06 -0.02 0.01 -0.04 3.06 2.95 3k1oA1 PHE 129 HD2 -0.11 0.03 0.23 -0.04 7.28 7.39 3k1oA1 PHE 129 HE2 -0.24 -0.01 -0.41 -0.04 7.38 6.68 3k1oA1 PHE 129 HZ -0.51 -0.16 -0.16 -0.04 7.32 6.45 3k1oA1 LEU 130 H 0.14 0.43 -0.20 -0.55 8.37 8.19 3k1oA1 LEU 130 HA 0.05 -0.01 0.35 -0.75 4.35 3.98 3k1oA1 LEU 130 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 3k1oA1 LEU 130 HB3 0.02 0.27 0.16 -0.04 1.64 2.04 3k1oA1 LEU 130 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 3k1oA1 LEU 130 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 3k1oA1 LEU 130 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 3k1oA1 ALA 131 H 0.00 0.57 -0.07 -0.55 8.40 8.34 3k1oA1 ALA 131 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 3k1oA1 ALA 131 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 3k1oA1 GLU 132 H -0.00 0.64 -0.29 -0.55 8.60 8.40 3k1oA1 GLU 132 HA -0.01 -0.02 0.45 -0.75 4.29 3.96 3k1oA1 GLU 132 HB2 0.03 0.22 0.14 -0.04 2.09 2.43 3k1oA1 GLU 132 HB3 0.01 -0.10 0.13 -0.04 1.99 1.99 3k1oA1 GLU 132 HG2 -0.06 0.17 -0.01 -0.04 2.34 2.40 3k1oA1 GLU 132 HG3 -0.05 -0.05 -0.02 -0.04 2.34 2.18 3k1oA1 GLU 133 H 0.04 0.76 -0.46 -0.55 8.60 8.39 3k1oA1 GLU 133 HA 0.06 0.06 0.70 -0.75 4.29 4.37 3k1oA1 GLU 133 HB2 0.04 0.29 0.18 -0.04 2.09 2.56 3k1oA1 GLU 133 HB3 0.06 -0.14 0.14 -0.04 1.99 2.01 3k1oA1 GLU 133 HG2 0.06 0.23 -0.02 -0.04 2.34 2.57 3k1oA1 GLU 133 HG3 0.04 -0.11 0.02 -0.04 2.34 2.25 3k1oA1 LEU 134 H 0.06 0.64 -0.31 -0.55 8.37 8.21 3k1oA1 LEU 134 HA 0.38 0.07 0.84 -0.75 4.35 4.89 3k1oA1 LEU 134 HB2 0.11 0.17 0.19 -0.04 1.64 2.08 3k1oA1 LEU 134 HB3 0.36 -0.14 0.19 -0.04 1.64 2.02 3k1oA1 LEU 134 HG 0.07 0.13 -0.12 -0.04 1.64 1.68 3k1oA1 LEU 134 HD13 0.10 0.00 -0.03 -0.04 0.93 0.97 3k1oA1 LEU 134 HD23 0.07 0.05 -0.30 -0.04 0.89 0.66 3k1oA1 THR 135 H 0.03 0.32 -0.40 -0.55 8.28 7.69 3k1oA1 THR 135 HA -0.06 0.18 0.29 -0.75 4.39 4.04 3k1oA1 THR 135 HB -0.06 -0.34 0.05 -0.04 4.32 3.92 3k1oA1 THR 135 HG23 -0.06 0.03 0.10 -0.04 1.22 1.24 3k1oA1 ILE 136 H -0.18 0.07 -0.79 -0.55 8.25 6.79 3k1oA1 ILE 136 HA -0.86 -0.14 0.31 -0.75 4.18 2.74 3k1oA1 ILE 136 HB -0.27 0.27 0.28 -0.04 1.89 2.13 3k1oA1 ILE 136 HG12 -0.97 -0.04 -0.05 -0.04 1.49 0.38 3k1oA1 ILE 136 HG13 -0.31 0.14 -0.55 -0.04 1.21 0.46 3k1oA1 ILE 136 HG23 -0.34 -0.02 0.09 -0.04 0.93 0.62 3k1oA1 ILE 136 HD13 -0.21 -0.01 -0.02 -0.04 0.88 0.60 3k1oA1 ALA 137 H -0.14 -0.03 -1.02 -0.55 8.40 6.67 3k1oA1 ALA 137 HA -0.16 0.17 0.62 -0.75 4.34 4.22 3k1oA1 ALA 137 HB3 -0.08 0.03 0.03 -0.04 1.41 1.36 3k1oA1 LYS 138 H -0.11 -0.14 -0.16 -0.55 8.42 7.46 3k1oA1 LYS 138 HA -0.15 0.25 0.48 -0.75 4.32 4.15 3k1oA1 LYS 138 HB2 0.10 -0.02 0.01 -0.04 1.87 1.91 3k1oA1 LYS 138 HB3 0.00 0.15 0.04 -0.04 1.79 1.94 3k1oA1 LYS 138 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.21 3k1oA1 LYS 138 HG3 0.05 -0.29 -0.08 -0.04 1.46 1.10 3k1oA1 LYS 138 HD2 0.14 0.57 0.07 -0.04 1.69 2.43 3k1oA1 LYS 138 HD3 0.10 0.05 0.01 -0.04 1.68 1.80 3k1oA1 LYS 138 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 3k1oA1 LYS 138 HE3 0.04 0.22 0.14 -0.04 2.99 3.35 3k1oA1 PHE 139 H 0.07 -0.01 -0.08 -0.55 8.34 7.77 3k1oA1 PHE 139 HA -1.10 0.09 0.33 -0.75 4.62 3.18 3k1oA1 PHE 139 HB2 -0.19 0.10 0.04 -0.04 3.15 3.06 3k1oA1 PHE 139 HB3 0.19 0.00 0.06 -0.04 3.06 3.27 3k1oA1 PHE 139 HD2 0.04 -0.09 0.00 -0.04 7.28 7.19 3k1oA1 PHE 139 HE2 0.25 0.06 -0.14 -0.04 7.38 7.51 3k1oA1 PHE 139 HZ 0.31 -0.06 -0.08 -0.04 7.32 7.44 3k1oA1 GLN 140 H -0.27 0.14 -0.95 -0.55 8.47 6.84 3k1oA1 GLN 140 HA -0.18 -0.06 0.28 -0.75 4.36 3.64 3k1oA1 GLN 140 HB2 -0.14 0.10 -0.01 -0.04 2.15 2.06 3k1oA1 GLN 140 HB3 -0.11 -0.02 0.04 -0.04 2.02 1.88 3k1oA1 GLN 140 HG2 -0.25 0.10 -0.24 -0.04 2.40 1.97 3k1oA1 GLN 140 HG3 -0.16 0.03 0.01 -0.04 2.39 2.22 3k1oA1 GLN 140 HE21 -0.99 -0.05 -0.03 -0.04 6.97 5.86 3k1oA1 GLN 140 HE22 -0.55 0.24 -0.06 -0.04 7.69 7.28 3k1oA1 ASN 141 H -0.23 0.41 -0.33 -0.55 8.53 7.84 3k1oA1 ASN 141 HA 0.02 0.18 0.95 -0.75 4.76 5.15 3k1oA1 ASN 141 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 3k1oA1 ASN 141 HB3 0.08 0.02 0.15 -0.04 2.79 2.99 3k1oA1 ASN 141 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.96 3k1oA1 ASN 141 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 3k1oA1 PHE 142 H -0.02 0.44 -0.07 -0.55 8.34 8.14 3k1oA1 PHE 142 HA 0.00 0.16 0.48 -0.75 4.62 4.51 3k1oA1 PHE 142 HB2 -0.09 0.02 0.15 -0.04 3.15 3.19 3k1oA1 PHE 142 HB3 -0.13 0.01 -0.02 -0.04 3.06 2.88 3k1oA1 PHE 142 HD2 -0.34 -0.00 -0.12 -0.04 7.28 6.78 3k1oA1 PHE 142 HE2 0.04 0.09 -0.03 -0.04 7.38 7.44 3k1oA1 PHE 142 HZ 0.08 0.07 -0.07 -0.04 7.32 7.36 3k1oA1 VAL 143 H 0.14 0.19 -0.05 -0.55 8.24 7.97 3k1oA1 VAL 143 HA 0.03 0.05 0.27 -0.75 4.13 3.73 3k1oA1 VAL 143 HB 0.06 0.01 -0.02 -0.04 2.12 2.14 3k1oA1 VAL 143 HG13 -0.00 0.00 -0.44 -0.04 0.97 0.49 3k1oA1 VAL 143 HG23 0.06 0.00 -0.17 -0.04 0.95 0.80 3k1oA1 PRO 144 HA 0.04 0.06 0.41 -0.51 4.44 4.45 3k1oA1 PRO 144 HB2 0.03 0.10 -0.01 -0.04 2.28 2.36 3k1oA1 PRO 144 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3k1oA1 PRO 144 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 3k1oA1 PRO 144 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 3k1oA1 PRO 144 HD2 0.08 0.07 -0.46 -0.04 3.68 3.33 3k1oA1 PRO 144 HD3 0.06 -0.01 0.07 -0.04 3.65 3.73 3k1oA1 ALA 145 H 0.08 0.32 -0.36 -0.55 8.40 7.90 3k1oA1 ALA 145 HA 0.07 0.02 0.54 -0.75 4.34 4.21 3k1oA1 ALA 145 HB3 0.08 0.04 0.12 -0.04 1.41 1.60 3k1oA1 ILE 146 H 0.03 0.95 0.10 -0.55 8.25 8.78 3k1oA1 ILE 146 HA -0.05 -0.01 0.40 -0.75 4.18 3.76 3k1oA1 ILE 146 HB -0.02 0.08 0.12 -0.04 1.89 2.02 3k1oA1 ILE 146 HG12 -0.15 -0.04 -0.04 -0.04 1.49 1.22 3k1oA1 ILE 146 HG13 -0.03 0.35 0.05 -0.04 1.21 1.54 3k1oA1 ILE 146 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 3k1oA1 ILE 146 HD13 -0.16 -0.04 -0.22 -0.04 0.88 0.42 3k1oA1 GLN 147 H 0.03 0.69 -0.14 -0.55 8.47 8.50 3k1oA1 GLN 147 HA 0.01 0.00 0.43 -0.75 4.36 4.05 3k1oA1 GLN 147 HB2 0.04 0.09 0.11 -0.04 2.15 2.35 3k1oA1 GLN 147 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 3k1oA1 GLN 147 HG2 0.03 -0.01 0.03 -0.04 2.40 2.40 3k1oA1 GLN 147 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 3k1oA1 GLN 147 HE21 0.04 0.14 0.04 -0.04 6.97 7.15 3k1oA1 GLN 147 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 3k1oA1 HIS 148 H 0.12 0.39 -0.39 -0.55 8.41 7.98 3k1oA1 HIS 148 HA -0.00 0.00 0.46 -0.75 4.63 4.34 3k1oA1 HIS 148 HB2 0.01 0.12 0.20 -0.04 3.26 3.55 3k1oA1 HIS 148 HB3 -0.00 0.16 0.25 -0.04 3.20 3.56 3k1oA1 HIS 148 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 3k1oA1 HIS 148 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 3k1oA1 GLU 149 H 0.01 0.51 -0.16 -0.55 8.60 8.41 3k1oA1 GLU 149 HA -0.14 0.05 0.57 -0.75 4.29 4.03 3k1oA1 GLU 149 HB2 -0.06 0.13 0.09 -0.04 2.09 2.21 3k1oA1 GLU 149 HB3 -0.08 -0.10 -0.11 -0.04 1.99 1.66 3k1oA1 GLU 149 HG2 0.04 0.08 -0.01 -0.04 2.34 2.42 3k1oA1 GLU 149 HG3 -0.03 0.09 -0.10 -0.04 2.34 2.26 3k1oA1 VAL 150 H -0.06 0.53 -0.05 -0.55 8.24 8.11 3k1oA1 VAL 150 HA -0.15 -0.01 0.44 -0.75 4.13 3.66 3k1oA1 VAL 150 HB -0.04 0.06 0.14 -0.04 2.12 2.24 3k1oA1 VAL 150 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.71 3k1oA1 VAL 150 HG23 -0.10 0.08 0.03 -0.04 0.95 0.92 3k1oA1 ARG 151 H -0.05 0.64 -0.08 -0.55 8.46 8.43 3k1oA1 ARG 151 HA -0.01 0.05 0.42 -0.75 4.34 4.04 3k1oA1 ARG 151 HB2 -0.02 0.25 0.16 -0.04 1.90 2.25 3k1oA1 ARG 151 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.65 3k1oA1 ARG 151 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 3k1oA1 ARG 151 HG3 0.03 -0.03 0.04 -0.04 1.67 1.68 3k1oA1 ARG 151 HD2 0.04 0.06 -0.03 -0.04 3.22 3.25 3k1oA1 ARG 151 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.13 3k1oA1 LYS 152 H -0.14 0.28 -0.48 -0.55 8.42 7.53 3k1oA1 LYS 152 HA -0.12 0.04 0.37 -0.75 4.32 3.86 3k1oA1 LYS 152 HB2 -0.29 0.14 0.14 -0.04 1.87 1.81 3k1oA1 LYS 152 HB3 -0.16 0.05 0.17 -0.04 1.79 1.80 3k1oA1 LYS 152 HG2 -0.10 -0.04 -0.22 -0.04 1.46 1.06 3k1oA1 LYS 152 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.26 3k1oA1 LYS 152 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.48 3k1oA1 LYS 152 HD3 -0.16 0.00 -0.01 -0.04 1.68 1.47 3k1oA1 LYS 152 HE2 -0.26 0.16 0.02 -0.04 2.99 2.88 3k1oA1 LYS 152 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 3k1oA1 PHE 153 H -0.03 0.62 -0.09 -0.55 8.34 8.29 3k1oA1 PHE 153 HA -0.23 -0.01 0.39 -0.75 4.62 4.02 3k1oA1 PHE 153 HB2 -0.23 0.01 0.10 -0.04 3.15 2.99 3k1oA1 PHE 153 HB3 -0.35 0.13 0.16 -0.04 3.06 2.96 3k1oA1 PHE 153 HD2 -0.59 0.04 -0.19 -0.04 7.28 6.50 3k1oA1 PHE 153 HE2 -0.28 -0.02 -0.07 -0.04 7.38 6.96 3k1oA1 PHE 153 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.20 3k1oA1 MET 154 H -0.20 0.61 -0.21 -0.55 8.47 8.12 3k1oA1 MET 154 HA -1.20 -0.06 0.35 -0.75 4.52 2.85 3k1oA1 MET 154 HB2 -0.09 0.11 0.11 -0.04 2.15 2.24 3k1oA1 MET 154 HB3 -0.10 0.02 -0.05 -0.04 2.03 1.86 3k1oA1 MET 154 HG2 -1.74 -0.11 -0.03 -0.04 2.63 0.72 3k1oA1 MET 154 HG3 -0.45 0.22 0.07 -0.04 2.56 2.35 3k1oA1 MET 154 HE3 0.10 0.03 -0.24 -0.04 2.10 1.95 3k1oA1 ALA 155 H -0.12 0.64 -0.15 -0.55 8.40 8.23 3k1oA1 ALA 155 HA 0.01 0.06 0.33 -0.75 4.34 3.99 3k1oA1 ALA 155 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 3k1oA1 GLU 156 H -0.30 0.20 -0.98 -0.55 8.60 6.97 3k1oA1 GLU 156 HA -0.12 0.11 0.86 -0.75 4.29 4.38 3k1oA1 GLU 156 HB2 -0.21 0.38 0.08 -0.04 2.09 2.29 3k1oA1 GLU 156 HB3 -0.35 -0.04 0.03 -0.04 1.99 1.59 3k1oA1 GLU 156 HG2 -0.10 0.00 0.02 -0.04 2.34 2.22 3k1oA1 GLU 156 HG3 -0.12 -0.08 -0.03 -0.04 2.34 2.07 3k1oA1 ASN 157 H -0.53 0.41 0.20 -0.55 8.53 8.06 3k1oA1 ASN 157 HA -0.15 0.16 0.98 -0.75 4.76 5.00 3k1oA1 ASN 157 HB2 -1.00 0.03 0.02 -0.04 2.88 1.89 3k1oA1 ASN 157 HB3 -0.14 -0.08 0.04 -0.04 2.79 2.57 3k1oA1 ASN 157 HD21 -0.98 -0.10 -0.02 -0.04 7.03 5.89 3k1oA1 ASN 157 HD22 -1.53 0.69 0.17 -0.04 7.74 7.03 3k1oA1 TRP 158 H -0.25 0.68 0.22 -0.55 7.97 8.08 3k1oA1 TRP 158 HA -0.25 0.14 0.88 -0.75 4.62 4.63 3k1oA1 TRP 158 HB2 -0.58 0.08 0.08 -0.04 3.23 2.76 3k1oA1 TRP 158 HB3 -1.68 0.01 0.04 -0.04 3.23 1.56 3k1oA1 TRP 158 HD1 -0.26 0.15 -0.93 -0.04 7.22 6.14 3k1oA1 TRP 158 HE1 0.08 -0.07 -0.16 -0.04 10.20 10.01 3k1oA1 TRP 158 HE3 -2.04 0.08 -0.08 -0.04 7.59 5.51 3k1oA1 TRP 158 HZ2 0.02 -0.09 -0.14 -0.04 7.44 7.18 3k1oA1 TRP 158 HZ3 -0.11 0.06 -0.09 -0.04 7.13 6.96 3k1oA1 TRP 158 HH2 -0.12 -0.01 -0.12 -0.04 7.19 6.90 3k1oA1 LYS 159 H 0.12 0.10 -0.51 -0.55 8.42 7.57 3k1oA1 LYS 159 HA 0.13 0.07 0.21 -0.75 4.32 3.98 3k1oA1 LYS 159 HB2 0.07 -0.05 -0.07 -0.04 1.87 1.78 3k1oA1 LYS 159 HB3 0.04 0.11 -0.06 -0.04 1.79 1.84 3k1oA1 LYS 159 HG2 0.08 0.06 -0.14 -0.04 1.46 1.42 3k1oA1 LYS 159 HG3 0.10 -0.17 0.02 -0.04 1.46 1.37 3k1oA1 LYS 159 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.62 3k1oA1 LYS 159 HD3 0.01 0.10 -0.03 -0.04 1.68 1.72 3k1oA1 LYS 159 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 3k1oA1 LYS 159 HE3 0.04 0.05 0.01 -0.04 2.99 3.05 3k1oA1 GLU 160 H 0.21 0.00 -0.14 -0.55 8.60 8.12 3k1oA1 GLU 160 HA 0.09 -0.03 0.28 -0.75 4.29 3.88 3k1oA1 GLU 160 HB2 0.11 -0.06 0.13 -0.04 2.09 2.23 3k1oA1 GLU 160 HB3 0.07 0.41 0.08 -0.04 1.99 2.51 3k1oA1 GLU 160 HG2 0.01 0.04 0.10 -0.04 2.34 2.44 3k1oA1 GLU 160 HG3 0.02 -0.18 0.18 -0.04 2.34 2.33 3k1oA1 ASP 161 H 0.05 0.03 0.19 -0.55 8.40 8.13 3k1oA1 ASP 161 HA 0.08 0.14 0.52 -0.75 4.63 4.62 3k1oA1 ASP 161 HB2 0.00 -0.08 0.12 -0.04 2.71 2.71 3k1oA1 ASP 161 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 3k1oA1 GLU 162 H -0.04 0.07 -0.17 -0.55 8.60 7.92 3k1oA1 GLU 162 HA -0.32 0.45 0.75 -0.75 4.29 4.42 3k1oA1 GLY 163 H -0.63 0.40 0.27 -0.55 8.43 7.91 3k1oA1 GLY 163 HA2 -0.26 -0.02 0.38 -0.51 4.01 3.61 3k1oA1 GLY 163 HA3 -0.49 0.12 0.45 -0.51 4.01 3.58 3k1oA1 VAL 164 H -0.10 0.20 0.20 -0.55 8.24 7.98 3k1oA1 VAL 164 HA -0.12 0.34 1.16 -0.75 4.13 4.75 3k1oA1 VAL 164 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 3k1oA1 VAL 164 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.71 3k1oA1 VAL 164 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 3k1oA1 ILE 165 H -0.05 0.79 0.44 -0.55 8.25 8.88 3k1oA1 ILE 165 HA 0.03 0.18 0.86 -0.75 4.18 4.49 3k1oA1 ILE 165 HB 0.12 -0.04 0.03 -0.04 1.89 1.97 3k1oA1 ILE 165 HG12 -0.04 -0.15 -0.65 -0.04 1.49 0.60 3k1oA1 ILE 165 HG13 -0.15 0.03 -0.21 -0.04 1.21 0.83 3k1oA1 ILE 165 HG23 -0.09 0.05 -0.30 -0.04 0.93 0.55 3k1oA1 ILE 165 HD13 -0.22 0.08 -0.06 -0.04 0.88 0.64 3k1oA1 ASN 166 H 0.04 0.21 0.09 -0.55 8.53 8.32 3k1oA1 ASN 166 HA -0.04 0.16 0.82 -0.75 4.76 4.95 3k1oA1 ASN 166 HB2 -0.01 0.10 0.05 -0.04 2.88 2.98 3k1oA1 ASN 166 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 3k1oA1 ASN 166 HD21 -0.05 0.18 0.12 -0.04 7.03 7.24 3k1oA1 ASN 166 HD22 -0.02 0.06 0.05 -0.04 7.74 7.78 3k1oA1 LEU 167 H -0.08 0.51 0.04 -0.55 8.37 8.30 3k1oA1 LEU 167 HA -0.05 0.06 0.17 -0.75 4.35 3.78 3k1oA1 LEU 167 HB2 -0.14 0.15 0.10 -0.04 1.64 1.71 3k1oA1 LEU 167 HB3 -0.16 -0.05 0.10 -0.04 1.64 1.49 3k1oA1 LEU 167 HG -0.17 -0.04 -0.15 -0.04 1.64 1.23 3k1oA1 LEU 167 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 3k1oA1 LEU 167 HD23 -0.23 0.03 -0.09 -0.04 0.89 0.56 3k1oA1 LEU 168 H -0.11 0.06 -0.20 -0.55 8.37 7.57 3k1oA1 LEU 168 HA -0.14 0.13 0.33 -0.75 4.35 3.91 3k1oA1 LEU 168 HB2 -0.19 -0.03 0.06 -0.04 1.64 1.44 3k1oA1 LEU 168 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.50 3k1oA1 LEU 168 HG -0.09 0.00 -0.17 -0.04 1.64 1.34 3k1oA1 LEU 168 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.69 3k1oA1 LEU 168 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.62 3k1oA1 GLU 169 H -0.03 0.16 -0.15 -0.55 8.60 8.02 3k1oA1 GLU 169 HA -0.03 0.10 0.52 -0.75 4.29 4.13 3k1oA1 GLU 169 HB2 0.02 0.04 0.13 -0.04 2.09 2.25 3k1oA1 GLU 169 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 3k1oA1 GLU 169 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3k1oA1 GLU 169 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 3k1oA1 ASP 170 H 0.03 0.41 -0.21 -0.55 8.40 8.08 3k1oA1 ASP 170 HA 0.06 0.07 0.54 -0.75 4.63 4.54 3k1oA1 ASP 170 HB2 0.21 0.08 -0.00 -0.04 2.71 2.95 3k1oA1 ASP 170 HB3 0.30 0.02 -0.07 -0.04 2.70 2.91 3k1oA1 CYS 171 H -0.09 0.67 0.03 -0.55 8.50 8.56 3k1oA1 CYS 171 HA -0.21 0.05 0.53 -0.75 4.58 4.19 3k1oA1 CYS 171 HB2 -0.12 0.08 0.14 -0.04 2.97 3.03 3k1oA1 CYS 171 HB3 -0.12 0.00 0.06 -0.04 2.97 2.87 3k1oA1 GLY 172 H -0.12 0.42 -0.28 -0.55 8.43 7.91 3k1oA1 GLY 172 HA2 -0.16 0.04 0.44 -0.51 4.01 3.83 3k1oA1 GLY 172 HA3 -0.12 0.10 0.28 -0.51 4.01 3.76 3k1oA1 ALA 173 H -0.17 0.31 -0.38 -0.55 8.40 7.62 3k1oA1 ALA 173 HA -0.10 -0.02 0.43 -0.75 4.34 3.90 3k1oA1 ALA 173 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3k1oA1 MET 174 H -0.45 0.54 -0.13 -0.55 8.47 7.88 3k1oA1 MET 174 HA -0.35 -0.00 0.34 -0.75 4.52 3.76 3k1oA1 MET 174 HB2 -0.33 0.07 0.19 -0.04 2.15 2.04 3k1oA1 MET 174 HB3 -0.27 -0.02 -0.02 -0.04 2.03 1.67 3k1oA1 MET 174 HG2 -0.54 -0.03 0.02 -0.04 2.63 2.04 3k1oA1 MET 174 HG3 -1.22 0.05 0.04 -0.04 2.56 1.38 3k1oA1 MET 174 HE3 -0.56 0.01 -0.04 -0.04 2.10 1.47 3k1oA1 ILE 175 H -0.21 0.80 -0.12 -0.55 8.25 8.18 3k1oA1 ILE 175 HA -0.15 0.01 0.31 -0.75 4.18 3.59 3k1oA1 ILE 175 HB -0.17 0.07 0.20 -0.04 1.89 1.96 3k1oA1 ILE 175 HG12 -0.15 0.35 0.05 -0.04 1.49 1.70 3k1oA1 ILE 175 HG13 -0.11 -0.09 -0.14 -0.04 1.21 0.83 3k1oA1 ILE 175 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.65 3k1oA1 ILE 175 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.56 3k1oA1 ILE 176 H -0.18 0.54 -0.06 -0.55 8.25 8.00 3k1oA1 ILE 176 HA -0.24 0.00 0.35 -0.75 4.18 3.54 3k1oA1 ILE 176 HB -0.18 0.08 0.13 -0.04 1.89 1.87 3k1oA1 ILE 176 HG12 -0.15 -0.02 -0.03 -0.04 1.49 1.25 3k1oA1 ILE 176 HG13 -0.22 -0.09 -0.14 -0.04 1.21 0.71 3k1oA1 ILE 176 HG23 -0.11 0.05 0.04 -0.04 0.93 0.86 3k1oA1 ILE 176 HD13 -0.46 -0.01 -0.01 -0.04 0.88 0.36 3k1oA1 ASN 177 H -0.14 0.65 -0.09 -0.55 8.53 8.40 3k1oA1 ASN 177 HA -0.10 -0.15 0.41 -0.75 4.76 4.17 3k1oA1 ASN 177 HB2 -0.13 0.17 0.15 -0.04 2.88 3.03 3k1oA1 ASN 177 HB3 -0.07 -0.04 -0.01 -0.04 2.79 2.63 3k1oA1 ASN 177 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.98 3k1oA1 ASN 177 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 3k1oA1 THR 178 H -0.15 0.88 -0.16 -0.55 8.28 8.30 3k1oA1 THR 178 HA -0.10 -0.01 0.41 -0.75 4.39 3.95 3k1oA1 THR 178 HB -0.15 0.18 0.13 -0.04 4.32 4.45 3k1oA1 THR 178 HG23 -0.15 0.07 -0.01 -0.04 1.22 1.09 3k1oA1 ALA 179 H -0.16 0.81 -0.01 -0.55 8.40 8.49 3k1oA1 ALA 179 HA -0.04 0.00 0.38 -0.75 4.34 3.93 3k1oA1 ALA 179 HB3 -0.16 0.00 0.06 -0.04 1.41 1.28 3k1oA1 CYS 180 H -0.28 0.66 -0.11 -0.55 8.50 8.22 3k1oA1 CYS 180 HA -0.67 -0.07 0.53 -0.75 4.58 3.62 3k1oA1 CYS 180 HB2 -0.21 0.14 0.14 -0.04 2.97 3.00 3k1oA1 CYS 180 HB3 -0.25 -0.04 0.04 -0.04 2.97 2.68 3k1oA1 GLN 181 H -0.12 0.41 -0.31 -0.55 8.47 7.91 3k1oA1 GLN 181 HA 0.01 0.05 0.43 -0.75 4.36 4.10 3k1oA1 GLN 181 HB2 -0.01 0.06 0.14 -0.04 2.15 2.29 3k1oA1 GLN 181 HB3 -0.03 0.12 0.02 -0.04 2.02 2.09 3k1oA1 GLN 181 HG2 0.10 0.05 0.04 -0.04 2.40 2.55 3k1oA1 GLN 181 HG3 0.05 -0.03 0.14 -0.04 2.39 2.52 3k1oA1 GLN 181 HE21 0.09 -0.04 0.01 -0.04 6.97 6.98 3k1oA1 GLN 181 HE22 0.06 -0.00 0.04 -0.04 7.69 7.75 3k1oA1 CYS 182 H -0.14 0.16 -0.76 -0.55 8.50 7.22 3k1oA1 CYS 182 HA -0.04 0.17 0.84 -0.75 4.58 4.80 3k1oA1 CYS 182 HB2 -0.31 0.12 0.13 -0.04 2.97 2.88 3k1oA1 CYS 182 HB3 -1.22 -0.10 -0.04 -0.04 2.97 1.57 3k1oA1 LEU 183 H -0.10 0.27 0.14 -0.55 8.37 8.13 3k1oA1 LEU 183 HA 0.06 0.17 0.80 -0.75 4.35 4.64 3k1oA1 LEU 183 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 3k1oA1 LEU 183 HB3 0.09 -0.14 0.09 -0.04 1.64 1.64 3k1oA1 LEU 183 HG -0.33 0.09 -0.01 -0.04 1.64 1.35 3k1oA1 LEU 183 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.47 3k1oA1 LEU 183 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.55 3k1oA1 PHE 184 H 0.19 0.43 0.20 -0.55 8.34 8.61 3k1oA1 PHE 184 HA 0.02 -0.09 0.80 -0.75 4.62 4.59 3k1oA1 PHE 184 HB2 0.01 0.27 0.24 -0.04 3.15 3.63 3k1oA1 PHE 184 HB3 0.04 -0.01 0.01 -0.04 3.06 3.06 3k1oA1 PHE 184 HD2 0.06 -0.03 -0.26 -0.04 7.28 7.01 3k1oA1 PHE 184 HE2 0.35 0.02 -0.08 -0.04 7.38 7.63 3k1oA1 PHE 184 HZ 0.58 0.02 -0.07 -0.04 7.32 7.81 3k1oA1 GLY 185 H 0.05 -0.02 0.20 -0.55 8.43 8.11 3k1oA1 GLY 185 HA2 0.07 0.24 0.44 -0.51 4.01 4.25 3k1oA1 GLY 185 HA3 0.04 -0.05 0.35 -0.51 4.01 3.84 3k1oA1 GLU 186 H 0.05 0.22 0.15 -0.55 8.60 8.47 3k1oA1 GLU 186 HA 0.06 0.16 0.36 -0.75 4.29 4.11 3k1oA1 GLU 186 HB2 0.04 0.10 0.12 -0.04 2.09 2.30 3k1oA1 GLU 186 HB3 0.03 -0.03 0.13 -0.04 1.99 2.09 3k1oA1 GLU 186 HG2 0.03 -0.03 -0.29 -0.04 2.34 2.01 3k1oA1 GLU 186 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 3k1oA1 ASP 187 H 0.03 0.09 -0.12 -0.55 8.40 7.85 3k1oA1 ASP 187 HA 0.02 0.13 0.35 -0.75 4.63 4.38 3k1oA1 ASP 187 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 3k1oA1 ASP 187 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 3k1oA1 LEU 188 H 0.03 0.04 -0.40 -0.55 8.37 7.49 3k1oA1 LEU 188 HA 0.00 0.08 0.49 -0.75 4.35 4.17 3k1oA1 LEU 188 HB2 -0.08 -0.06 0.06 -0.04 1.64 1.52 3k1oA1 LEU 188 HB3 -0.00 0.06 0.09 -0.04 1.64 1.75 3k1oA1 LEU 188 HG 0.02 0.14 -0.22 -0.04 1.64 1.54 3k1oA1 LEU 188 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3k1oA1 LEU 188 HD23 -0.73 -0.03 0.03 -0.04 0.89 0.12 3k1oA1 ARG 189 H 0.11 0.53 -0.14 -0.55 8.46 8.41 3k1oA1 ARG 189 HA 0.20 0.43 0.39 -0.75 4.34 4.61 3k1oA1 ARG 189 HB2 0.10 0.08 0.07 -0.04 1.90 2.11 3k1oA1 ARG 189 HB3 0.10 -0.07 -0.05 -0.04 1.80 1.73 3k1oA1 ARG 189 HG2 0.11 -0.12 -0.03 -0.04 1.67 1.59 3k1oA1 ARG 189 HG3 0.28 -0.10 -0.03 -0.04 1.67 1.78 3k1oA1 ARG 189 HD2 0.10 0.15 -0.14 -0.04 3.22 3.29 3k1oA1 ARG 189 HD3 0.16 0.18 -0.40 -0.04 3.22 3.12 3k1oA1 LYS 190 H 0.06 0.35 -0.44 -0.55 8.42 7.84 3k1oA1 LYS 190 HA 0.05 0.02 0.42 -0.75 4.32 4.06 3k1oA1 LYS 190 HB2 0.03 0.13 0.09 -0.04 1.87 2.08 3k1oA1 LYS 190 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.68 3k1oA1 LYS 190 HG2 0.03 -0.04 -0.00 -0.04 1.46 1.41 3k1oA1 LYS 190 HG3 0.04 0.13 -0.00 -0.04 1.46 1.59 3k1oA1 LYS 190 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 3k1oA1 LYS 190 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3k1oA1 LYS 190 HE2 0.03 -0.04 -0.28 -0.04 2.99 2.66 3k1oA1 LYS 190 HE3 0.02 0.09 0.03 -0.04 2.99 3.09 3k1oA1 ARG 191 H 0.05 0.26 -0.29 -0.55 8.46 7.94 3k1oA1 ARG 191 HA 0.04 0.07 0.59 -0.75 4.34 4.28 3k1oA1 ARG 191 HB2 0.03 0.06 0.15 -0.04 1.90 2.09 3k1oA1 ARG 191 HB3 0.03 -0.07 0.01 -0.04 1.80 1.73 3k1oA1 ARG 191 HG2 0.02 0.04 -0.02 -0.04 1.67 1.67 3k1oA1 ARG 191 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 3k1oA1 ARG 191 HD2 0.02 0.05 -0.02 -0.04 3.22 3.22 3k1oA1 ARG 191 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3k1oA1 LEU 192 H 0.12 0.66 -0.14 -0.55 8.37 8.46 3k1oA1 LEU 192 HA 0.24 0.04 0.75 -0.75 4.35 4.63 3k1oA1 LEU 192 HB2 0.08 -0.01 -0.19 -0.04 1.64 1.49 3k1oA1 LEU 192 HB3 0.16 -0.00 0.04 -0.04 1.64 1.80 3k1oA1 LEU 192 HG 0.31 0.01 -0.19 -0.04 1.64 1.72 3k1oA1 LEU 192 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.71 3k1oA1 LEU 192 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 3k1oA1 ASN 193 H 0.20 0.08 0.04 -0.55 8.53 8.30 3k1oA1 ASN 193 HA 0.13 0.26 0.73 -0.75 4.76 5.12 3k1oA1 ASN 193 HB2 0.07 -0.13 0.15 -0.04 2.88 2.93 3k1oA1 ASN 193 HB3 0.08 0.25 0.07 -0.04 2.79 3.15 3k1oA1 ASN 193 HD21 0.03 0.00 -0.02 -0.04 7.03 7.01 3k1oA1 ASN 193 HD22 0.04 0.11 -0.00 -0.04 7.74 7.85 3k1oA1 ALA 194 H 0.05 0.23 0.15 -0.55 8.40 8.29 3k1oA1 ALA 194 HA 0.02 0.10 0.32 -0.75 4.34 4.03 3k1oA1 ALA 194 HB3 -0.05 0.04 0.02 -0.04 1.41 1.37 3k1oA1 ARG 195 H 0.05 0.15 -0.01 -0.55 8.46 8.10 3k1oA1 ARG 195 HA 0.05 0.08 0.35 -0.75 4.34 4.07 3k1oA1 ARG 195 HB2 0.04 0.04 0.10 -0.04 1.90 2.05 3k1oA1 ARG 195 HB3 0.07 -0.03 0.03 -0.04 1.80 1.83 3k1oA1 ARG 195 HG2 0.07 0.01 -0.21 -0.04 1.67 1.50 3k1oA1 ARG 195 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 3k1oA1 ARG 195 HD2 0.03 0.02 -0.00 -0.04 3.22 3.22 3k1oA1 ARG 195 HD3 0.03 0.01 -0.04 -0.04 3.22 3.17 3k1oA1 HIS 196 H 0.19 0.06 -0.54 -0.55 8.41 7.57 3k1oA1 HIS 196 HA 0.04 0.09 0.48 -0.75 4.63 4.48 3k1oA1 HIS 196 HB2 0.04 -0.01 0.04 -0.04 3.26 3.29 3k1oA1 HIS 196 HB3 0.07 0.04 0.09 -0.04 3.20 3.36 3k1oA1 HIS 196 HD2 0.02 -0.03 0.08 -0.04 6.97 6.99 3k1oA1 HIS 196 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 3k1oA1 PHE 197 H 0.20 0.57 0.01 -0.55 8.34 8.57 3k1oA1 PHE 197 HA -0.16 0.02 0.41 -0.75 4.62 4.13 3k1oA1 PHE 197 HB2 0.02 0.11 0.00 -0.04 3.15 3.25 3k1oA1 PHE 197 HB3 -0.05 0.03 0.07 -0.04 3.06 3.07 3k1oA1 PHE 197 HD2 0.22 -0.02 -0.18 -0.04 7.28 7.26 3k1oA1 PHE 197 HE2 0.46 -0.02 -0.06 -0.04 7.38 7.72 3k1oA1 PHE 197 HZ 0.18 0.02 -0.12 -0.04 7.32 7.37 3k1oA1 ALA 198 H 0.13 0.71 -0.15 -0.55 8.40 8.54 3k1oA1 ALA 198 HA 0.08 -0.01 0.36 -0.75 4.34 4.02 3k1oA1 ALA 198 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 3k1oA1 GLN 199 H 0.07 0.33 -0.34 -0.55 8.47 7.98 3k1oA1 GLN 199 HA 0.05 0.01 0.41 -0.75 4.36 4.07 3k1oA1 GLN 199 HB2 0.09 0.21 0.19 -0.04 2.15 2.60 3k1oA1 GLN 199 HB3 0.07 -0.04 0.00 -0.04 2.02 2.01 3k1oA1 GLN 199 HG2 0.06 -0.04 0.04 -0.04 2.40 2.41 3k1oA1 GLN 199 HG3 0.07 0.11 0.09 -0.04 2.39 2.62 3k1oA1 GLN 199 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.94 3k1oA1 GLN 199 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 3k1oA1 LEU 200 H -0.05 0.39 -0.20 -0.55 8.37 7.96 3k1oA1 LEU 200 HA -0.03 0.02 0.50 -0.75 4.35 4.08 3k1oA1 LEU 200 HB2 -0.23 0.13 0.20 -0.04 1.64 1.70 3k1oA1 LEU 200 HB3 -0.16 -0.00 -0.00 -0.04 1.64 1.43 3k1oA1 LEU 200 HG -0.40 0.13 0.07 -0.04 1.64 1.40 3k1oA1 LEU 200 HD13 -0.44 -0.01 -0.00 -0.04 0.93 0.44 3k1oA1 LEU 200 HD23 -0.07 0.00 0.05 -0.04 0.89 0.83 3k1oA1 LEU 201 H 0.17 0.55 0.00 -0.55 8.37 8.54 3k1oA1 LEU 201 HA 0.20 0.02 0.41 -0.75 4.35 4.22 3k1oA1 LEU 201 HB2 0.12 0.09 0.17 -0.04 1.64 1.98 3k1oA1 LEU 201 HB3 0.16 -0.03 0.01 -0.04 1.64 1.73 3k1oA1 LEU 201 HG 0.59 0.14 0.02 -0.04 1.64 2.35 3k1oA1 LEU 201 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 3k1oA1 LEU 201 HD23 0.43 -0.01 -0.02 -0.04 0.89 1.25 3k1oA1 SER 202 H 0.08 0.66 -0.09 -0.55 8.46 8.57 3k1oA1 SER 202 HA 0.10 -0.04 0.33 -0.75 4.49 4.12 3k1oA1 SER 202 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 3k1oA1 SER 202 HB3 0.05 0.13 0.17 -0.04 3.93 4.24 3k1oA1 LYS 203 H 0.05 0.52 -0.27 -0.55 8.42 8.17 3k1oA1 LYS 203 HA 0.03 -0.05 0.33 -0.75 4.32 3.88 3k1oA1 LYS 203 HB2 0.02 0.13 0.25 -0.04 1.87 2.22 3k1oA1 LYS 203 HB3 0.01 -0.00 -0.06 -0.04 1.79 1.70 3k1oA1 LYS 203 HG2 0.02 -0.08 0.05 -0.04 1.46 1.41 3k1oA1 LYS 203 HG3 0.03 0.18 0.07 -0.04 1.46 1.69 3k1oA1 LYS 203 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 3k1oA1 LYS 203 HD3 0.01 -0.00 0.03 -0.04 1.68 1.69 3k1oA1 LYS 203 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3k1oA1 LYS 203 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3k1oA1 MET 204 H 0.05 0.52 -0.07 -0.55 8.47 8.43 3k1oA1 MET 204 HA 0.01 0.08 0.77 -0.75 4.52 4.62 3k1oA1 MET 204 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 3k1oA1 MET 204 HB3 -0.00 0.06 0.18 -0.04 2.03 2.23 3k1oA1 MET 204 HG2 0.06 0.36 0.23 -0.04 2.63 3.24 3k1oA1 MET 204 HG3 0.09 -0.06 0.08 -0.04 2.56 2.63 3k1oA1 MET 204 HE3 0.11 -0.05 -0.12 -0.04 2.10 2.00 3k1oA1 GLU 205 H 0.14 0.97 0.16 -0.55 8.60 9.32 3k1oA1 GLU 205 HA 0.17 0.02 0.39 -0.75 4.29 4.12 3k1oA1 GLU 205 HB2 0.51 -0.07 0.04 -0.04 2.09 2.53 3k1oA1 GLU 205 HB3 0.46 -0.02 0.04 -0.04 1.99 2.42 3k1oA1 GLU 205 HG2 0.15 0.04 -0.20 -0.04 2.34 2.29 3k1oA1 GLU 205 HG3 0.13 0.09 -0.25 -0.04 2.34 2.27 3k1oA1 SER 206 H 0.07 0.53 -0.32 -0.55 8.46 8.20 3k1oA1 SER 206 HA 0.04 0.04 0.56 -0.75 4.49 4.38 3k1oA1 SER 206 HB2 0.04 0.17 0.08 -0.04 3.95 4.19 3k1oA1 SER 206 HB3 0.03 -0.10 -0.01 -0.04 3.93 3.81 3k1oA1 SER 207 H 0.02 0.28 -0.38 -0.55 8.46 7.84 3k1oA1 SER 207 HA 0.00 -0.18 0.19 -0.75 4.49 3.75 3k1oA1 SER 207 HB2 -0.00 0.18 0.10 -0.04 3.95 4.18 3k1oA1 SER 207 HB3 -0.01 0.51 0.17 -0.04 3.93 4.55 3k1oA1 LEU 208 H 0.02 0.17 -1.37 -0.55 8.37 6.65 3k1oA1 LEU 208 HA -0.02 0.05 0.44 -0.75 4.35 4.07 3k1oA1 LEU 208 HB2 0.04 0.18 0.11 -0.04 1.64 1.93 3k1oA1 LEU 208 HB3 0.01 -0.11 -0.13 -0.04 1.64 1.37 3k1oA1 LEU 208 HG -0.02 0.06 -0.08 -0.04 1.64 1.56 3k1oA1 LEU 208 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3k1oA1 LEU 208 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.53 3k1oA1 ILE 209 H -0.00 0.20 0.14 -0.55 8.25 8.05 3k1oA1 ILE 209 HA 0.02 0.27 0.99 -0.75 4.18 4.70 3k1oA1 ILE 209 HB 0.01 0.03 0.19 -0.04 1.89 2.09 3k1oA1 ILE 209 HG12 0.01 -0.05 0.01 -0.04 1.49 1.43 3k1oA1 ILE 209 HG13 0.02 0.07 -0.01 -0.04 1.21 1.25 3k1oA1 ILE 209 HG23 0.03 -0.08 -0.05 -0.04 0.93 0.79 3k1oA1 ILE 209 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.61 3k1oA1 PRO 210 HA 0.02 0.06 0.32 -0.51 4.44 4.33 3k1oA1 PRO 210 HB2 0.11 0.03 0.01 -0.04 2.28 2.40 3k1oA1 PRO 210 HB3 0.09 0.06 0.04 -0.04 2.02 2.18 3k1oA1 PRO 210 HG2 0.07 0.19 0.08 -0.04 2.03 2.33 3k1oA1 PRO 210 HG3 0.05 -0.05 0.08 -0.04 2.03 2.07 3k1oA1 PRO 210 HD2 0.05 0.07 0.23 -0.04 3.68 3.98 3k1oA1 PRO 210 HD3 0.03 0.40 0.14 -0.04 3.65 4.18 3k1oA1 ALA 211 H 0.08 0.12 -0.22 -0.55 8.40 7.83 3k1oA1 ALA 211 HA 0.20 0.05 0.30 -0.75 4.34 4.13 3k1oA1 ALA 211 HB3 0.10 0.01 0.03 -0.04 1.41 1.50 3k1oA1 ALA 212 H 0.03 0.25 -0.31 -0.55 8.40 7.82 3k1oA1 ALA 212 HA 0.03 0.38 0.36 -0.75 4.34 4.35 3k1oA1 ALA 212 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 3k1oA1 VAL 213 H -0.09 0.32 -0.28 -0.55 8.24 7.63 3k1oA1 VAL 213 HA -0.12 -0.00 0.30 -0.75 4.13 3.55 3k1oA1 VAL 213 HB -0.55 0.09 0.07 -0.04 2.12 1.69 3k1oA1 VAL 213 HG13 -0.46 0.04 -0.11 -0.04 0.97 0.39 3k1oA1 VAL 213 HG23 -0.09 -0.02 0.07 -0.04 0.95 0.86 3k1oA1 PHE 214 H -0.11 0.36 -0.32 -0.55 8.34 7.72 3k1oA1 PHE 214 HA -0.01 0.10 0.78 -0.75 4.62 4.73 3k1oA1 PHE 214 HB2 -0.01 0.03 0.03 -0.04 3.15 3.15 3k1oA1 PHE 214 HB3 -0.02 -0.03 0.04 -0.04 3.06 3.01 3k1oA1 PHE 214 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 3k1oA1 PHE 214 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.16 3k1oA1 PHE 214 HZ -0.11 -0.01 -0.14 -0.04 7.32 7.02 3k1oA1 MET 215 H 0.09 0.28 -0.07 -0.55 8.47 8.22 3k1oA1 MET 215 HA 0.06 0.19 0.95 -0.75 4.52 4.96 3k1oA1 MET 215 HB2 0.07 -0.06 0.06 -0.04 2.15 2.18 3k1oA1 MET 215 HB3 0.05 -0.04 0.00 -0.04 2.03 2.00 3k1oA1 MET 215 HG2 0.07 0.13 -0.16 -0.04 2.63 2.62 3k1oA1 MET 215 HG3 0.15 -0.08 -0.38 -0.04 2.56 2.21 3k1oA1 MET 215 HE3 0.11 0.03 -0.06 -0.04 2.10 2.13 3k1oA1 PRO 216 HA 0.01 0.12 0.36 -0.51 4.44 4.42 3k1oA1 PRO 216 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 3k1oA1 PRO 216 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 3k1oA1 PRO 216 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 3k1oA1 PRO 216 HG3 0.01 0.11 -0.05 -0.04 2.03 2.06 3k1oA1 PRO 216 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 3k1oA1 PRO 216 HD3 0.03 0.37 -0.08 -0.04 3.65 3.93 3k1oA1 LEU 221 HA 0.00 -0.02 0.21 -0.75 4.35 3.78 3k1oA1 LEU 221 HB2 0.00 -0.03 0.12 -0.04 1.64 1.70 3k1oA1 LEU 221 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 3k1oA1 LEU 221 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 3k1oA1 LEU 221 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3k1oA1 LEU 221 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 3k1oA1 PRO 222 HA 0.00 0.15 0.67 -0.51 4.44 4.75 3k1oA1 PRO 222 HB2 0.00 -0.02 0.21 -0.04 2.28 2.44 3k1oA1 PRO 222 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3k1oA1 PRO 222 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 3k1oA1 PRO 222 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 3k1oA1 PRO 222 HD2 0.00 0.09 0.03 -0.04 3.68 3.76 3k1oA1 PRO 222 HD3 0.00 0.13 0.14 -0.04 3.65 3.89 3k1oA1 LEU 223 H 0.00 0.33 -0.18 -0.55 8.37 7.97 3k1oA1 LEU 223 HA 0.00 0.21 0.77 -0.75 4.35 4.58 3k1oA1 LEU 223 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 3k1oA1 LEU 223 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 3k1oA1 LEU 223 HG 0.00 0.02 0.01 -0.04 1.64 1.63 3k1oA1 LEU 223 HD13 0.00 0.02 -0.25 -0.04 0.93 0.67 3k1oA1 LEU 223 HD23 0.01 0.03 0.00 -0.04 0.89 0.88 3k1oA1 PRO 224 HA 0.00 0.05 0.42 -0.51 4.44 4.40 3k1oA1 PRO 224 HB2 0.01 0.06 0.00 -0.04 2.28 2.30 3k1oA1 PRO 224 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 3k1oA1 PRO 224 HG2 0.00 0.06 0.09 -0.04 2.03 2.15 3k1oA1 PRO 224 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 3k1oA1 PRO 224 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 3k1oA1 PRO 224 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 3k1oA1 GLN 225 H 0.00 0.07 -0.45 -0.55 8.47 7.54 3k1oA1 GLN 225 HA 0.01 0.08 0.39 -0.75 4.36 4.08 3k1oA1 GLN 225 HB2 0.00 -0.02 0.00 -0.04 2.15 2.10 3k1oA1 GLN 225 HB3 0.01 0.07 -0.12 -0.04 2.02 1.94 3k1oA1 GLN 225 HG2 0.01 -0.13 -0.03 -0.04 2.40 2.20 3k1oA1 GLN 225 HG3 0.01 0.12 -0.09 -0.04 2.39 2.39 3k1oA1 GLN 225 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 3k1oA1 GLN 225 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 3k1oA1 SER 226 H 0.00 0.23 -0.11 -0.55 8.46 8.03 3k1oA1 SER 226 HA -0.01 0.11 0.51 -0.75 4.49 4.35 3k1oA1 SER 226 HB2 -0.00 0.09 0.26 -0.04 3.95 4.26 3k1oA1 SER 226 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.08 3k1oA1 ALA 227 H 0.00 0.33 -0.09 -0.55 8.40 8.09 3k1oA1 ALA 227 HA -0.00 -0.01 0.36 -0.75 4.34 3.94 3k1oA1 ALA 227 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3k1oA1 ARG 228 H 0.00 0.49 -0.12 -0.55 8.46 8.28 3k1oA1 ARG 228 HA 0.00 -0.08 0.37 -0.75 4.34 3.88 3k1oA1 ARG 228 HB2 0.01 0.24 0.13 -0.04 1.90 2.24 3k1oA1 ARG 228 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 3k1oA1 ARG 228 HG2 0.01 -0.11 0.06 -0.04 1.67 1.59 3k1oA1 ARG 228 HG3 0.01 0.28 0.11 -0.04 1.67 2.02 3k1oA1 ARG 228 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 3k1oA1 ARG 228 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 3k1oA1 CYS 229 H -0.00 0.43 -0.43 -0.55 8.50 7.94 3k1oA1 CYS 229 HA -0.00 -0.05 0.25 -0.75 4.58 4.02 3k1oA1 CYS 229 HB2 -0.01 0.12 0.28 -0.04 2.97 3.31 3k1oA1 CYS 229 HB3 -0.02 0.16 0.26 -0.04 2.97 3.34 3k1oA1 ARG 230 H -0.01 0.48 0.02 -0.55 8.46 8.40 3k1oA1 ARG 230 HA -0.02 0.08 0.47 -0.75 4.34 4.12 3k1oA1 ARG 230 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.01 3k1oA1 ARG 230 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.73 3k1oA1 ARG 230 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 3k1oA1 ARG 230 HG3 -0.01 0.21 0.10 -0.04 1.67 1.93 3k1oA1 ARG 230 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 3k1oA1 ARG 230 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 3k1oA1 GLU 231 H -0.01 0.49 0.01 -0.55 8.60 8.55 3k1oA1 GLU 231 HA -0.01 -0.05 0.40 -0.75 4.29 3.88 3k1oA1 GLU 231 HB2 -0.00 0.14 0.10 -0.04 2.09 2.29 3k1oA1 GLU 231 HB3 0.00 -0.07 0.03 -0.04 1.99 1.92 3k1oA1 GLU 231 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 3k1oA1 GLU 231 HG3 -0.00 0.20 0.10 -0.04 2.34 2.60 3k1oA1 ALA 232 H -0.01 0.63 -0.25 -0.55 8.40 8.22 3k1oA1 ALA 232 HA -0.03 -0.07 0.38 -0.75 4.34 3.87 3k1oA1 ALA 232 HB3 -0.02 0.04 0.13 -0.04 1.41 1.53 3k1oA1 ARG 233 H -0.03 0.61 -0.06 -0.55 8.46 8.43 3k1oA1 ARG 233 HA -0.06 -0.02 0.49 -0.75 4.34 4.00 3k1oA1 ARG 233 HB2 -0.04 0.12 0.17 -0.04 1.90 2.11 3k1oA1 ARG 233 HB3 -0.04 0.05 0.15 -0.04 1.80 1.92 3k1oA1 ARG 233 HG2 -0.08 -0.17 -0.04 -0.04 1.67 1.34 3k1oA1 ARG 233 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 3k1oA1 ARG 233 HD2 -0.06 0.27 -0.04 -0.04 3.22 3.35 3k1oA1 ARG 233 HD3 -0.08 -0.12 -0.06 -0.04 3.22 2.91 3k1oA1 ALA 234 H -0.03 0.77 -0.06 -0.55 8.40 8.53 3k1oA1 ALA 234 HA -0.03 -0.02 0.52 -0.75 4.34 4.05 3k1oA1 ALA 234 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 3k1oA1 GLU 235 H -0.02 1.01 0.11 -0.55 8.60 9.14 3k1oA1 GLU 235 HA -0.01 -0.06 0.42 -0.75 4.29 3.89 3k1oA1 GLU 235 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 3k1oA1 GLU 235 HB3 -0.04 0.16 0.20 -0.04 1.99 2.28 3k1oA1 GLU 235 HG2 0.01 -0.00 -0.19 -0.04 2.34 2.11 3k1oA1 GLU 235 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 3k1oA1 LEU 236 H -0.09 0.64 -0.14 -0.55 8.37 8.23 3k1oA1 LEU 236 HA -0.13 -0.06 0.37 -0.75 4.35 3.77 3k1oA1 LEU 236 HB2 -0.21 0.07 0.14 -0.04 1.64 1.59 3k1oA1 LEU 236 HB3 -0.11 0.18 0.15 -0.04 1.64 1.81 3k1oA1 LEU 236 HG -0.13 -0.04 -0.13 -0.04 1.64 1.30 3k1oA1 LEU 236 HD13 -0.34 -0.03 0.03 -0.04 0.93 0.54 3k1oA1 LEU 236 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.65 3k1oA1 GLN 237 H -0.06 0.54 -0.35 -0.55 8.47 8.05 3k1oA1 GLN 237 HA -0.05 -0.10 0.39 -0.75 4.36 3.84 3k1oA1 GLN 237 HB2 -0.05 0.15 0.23 -0.04 2.15 2.43 3k1oA1 GLN 237 HB3 -0.03 0.21 0.35 -0.04 2.02 2.51 3k1oA1 GLN 237 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3k1oA1 GLN 237 HG3 -0.02 -0.06 -0.20 -0.04 2.39 2.08 3k1oA1 GLN 237 HE21 0.04 -0.14 -0.02 -0.04 6.97 6.81 3k1oA1 GLN 237 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 3k1oA1 LYS 238 H -0.02 0.72 0.11 -0.55 8.42 8.67 3k1oA1 LYS 238 HA -0.01 -0.06 0.38 -0.75 4.32 3.87 3k1oA1 LYS 238 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 3k1oA1 LYS 238 HB3 -0.01 0.16 0.20 -0.04 1.79 2.09 3k1oA1 LYS 238 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.18 3k1oA1 LYS 238 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 3k1oA1 LYS 238 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3k1oA1 LYS 238 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3k1oA1 LYS 238 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3k1oA1 LYS 238 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3k1oA1 ILE 239 H -0.03 0.62 -0.14 -0.55 8.25 8.15 3k1oA1 ILE 239 HA -0.01 -0.03 0.38 -0.75 4.18 3.75 3k1oA1 ILE 239 HB -0.05 0.15 0.17 -0.04 1.89 2.12 3k1oA1 ILE 239 HG12 0.01 -0.05 0.03 -0.04 1.49 1.43 3k1oA1 ILE 239 HG13 -0.00 0.16 0.05 -0.04 1.21 1.38 3k1oA1 ILE 239 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 3k1oA1 ILE 239 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 3k1oA1 LEU 240 H -0.06 0.72 0.07 -0.55 8.37 8.56 3k1oA1 LEU 240 HA -0.06 -0.10 0.37 -0.75 4.35 3.80 3k1oA1 LEU 240 HB2 -0.05 0.18 0.14 -0.04 1.64 1.86 3k1oA1 LEU 240 HB3 -0.06 -0.12 0.05 -0.04 1.64 1.47 3k1oA1 LEU 240 HG -0.09 0.25 0.11 -0.04 1.64 1.87 3k1oA1 LEU 240 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3k1oA1 LEU 240 HD23 -0.15 -0.04 0.02 -0.04 0.89 0.68 3k1oA1 GLY 241 H -0.03 0.58 -0.52 -0.55 8.43 7.91 3k1oA1 GLY 241 HA2 -0.02 -0.06 0.50 -0.51 4.01 3.93 3k1oA1 GLY 241 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 3k1oA1 GLU 242 H -0.02 0.55 0.13 -0.55 8.60 8.71 3k1oA1 GLU 242 HA -0.01 0.01 0.50 -0.75 4.29 4.04 3k1oA1 GLU 242 HB2 -0.01 0.13 0.23 -0.04 2.09 2.40 3k1oA1 GLU 242 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.91 3k1oA1 GLU 242 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3k1oA1 GLU 242 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 3k1oA1 ILE 243 H -0.02 0.54 -0.05 -0.55 8.25 8.18 3k1oA1 ILE 243 HA -0.01 0.04 0.34 -0.75 4.18 3.79 3k1oA1 ILE 243 HB -0.04 0.10 0.10 -0.04 1.89 2.00 3k1oA1 ILE 243 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 3k1oA1 ILE 243 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 3k1oA1 ILE 243 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 3k1oA1 ILE 243 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 3k1oA1 ILE 244 H -0.03 0.52 -0.15 -0.55 8.25 8.05 3k1oA1 ILE 244 HA -0.02 -0.03 0.35 -0.75 4.18 3.73 3k1oA1 ILE 244 HB -0.02 0.11 0.15 -0.04 1.89 2.09 3k1oA1 ILE 244 HG12 -0.03 -0.10 0.02 -0.04 1.49 1.34 3k1oA1 ILE 244 HG13 -0.04 0.21 0.19 -0.04 1.21 1.53 3k1oA1 ILE 244 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3k1oA1 ILE 244 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.74 3k1oA1 VAL 245 H -0.01 0.52 -0.18 -0.55 8.24 8.01 3k1oA1 VAL 245 HA -0.01 -0.01 0.43 -0.75 4.13 3.79 3k1oA1 VAL 245 HB -0.01 0.16 0.20 -0.04 2.12 2.43 3k1oA1 VAL 245 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3k1oA1 VAL 245 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 3k1oA1 ALA 246 H -0.01 0.53 -0.21 -0.55 8.40 8.17 3k1oA1 ALA 246 HA -0.00 -0.00 0.43 -0.75 4.34 4.02 3k1oA1 ALA 246 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 3k1oA1 ARG 247 H -0.01 0.45 -0.18 -0.55 8.46 8.17 3k1oA1 ARG 247 HA -0.00 0.01 0.55 -0.75 4.34 4.15 3k1oA1 ARG 247 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 3k1oA1 ARG 247 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.70 3k1oA1 ARG 247 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.58 3k1oA1 ARG 247 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 3k1oA1 ARG 247 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 3k1oA1 ARG 247 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 3k1oA1 GLU 248 H -0.01 0.60 0.04 -0.55 8.60 8.68 3k1oA1 GLU 248 HA -0.00 0.07 0.44 -0.75 4.29 4.04 3k1oA1 GLU 248 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 3k1oA1 GLU 248 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 3k1oA1 GLU 248 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 3k1oA1 GLU 248 HG3 -0.01 0.09 0.04 -0.04 2.34 2.43 3k1oA1 LYS 249 H -0.00 0.35 -0.25 -0.55 8.42 7.96 3k1oA1 LYS 249 HA -0.00 0.02 0.57 -0.75 4.32 4.15 3k1oA1 LYS 249 HB2 -0.00 0.08 0.07 -0.04 1.87 1.98 3k1oA1 LYS 249 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.69 3k1oA1 LYS 249 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 3k1oA1 LYS 249 HG3 -0.00 0.32 0.07 -0.04 1.46 1.80 3k1oA1 LYS 249 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 3k1oA1 LYS 249 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 3k1oA1 LYS 249 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3k1oA1 LYS 249 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 3k1oA1 GLU 250 H -0.00 0.17 -0.45 -0.55 8.60 7.77 3k1oA1 GLU 250 HA -0.00 -0.04 0.46 -0.75 4.29 3.96 3k1oA1 GLU 251 H 0.00 0.22 0.23 -0.55 8.60 8.50 3k1oA1 GLU 251 HA 0.00 0.13 0.69 -0.75 4.29 4.36 3k1oA1 ALA 252 H 0.00 0.02 0.20 -0.55 8.40 8.08 3k1oA1 ALA 252 HA 0.00 0.19 0.36 -0.75 4.34 4.14 3k1oA1 ALA 252 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 3k1oA1 SER 253 H 0.00 0.18 0.15 -0.55 8.46 8.24 3k1oA1 SER 253 HA 0.00 0.12 0.60 -0.75 4.49 4.46 3k1oA1 LYS 254 H 0.00 0.19 0.07 -0.55 8.42 8.12 3k1oA1 LYS 254 HA 0.00 0.08 0.20 -0.75 4.32 3.85 3k1oA1 ASN 257 HA 0.01 -0.11 0.55 -0.75 4.76 4.45 3k1oA1 THR 258 H 0.01 0.16 0.10 -0.55 8.28 8.00 3k1oA1 SER 259 H 0.02 0.10 0.19 -0.55 8.46 8.22 3k1oA1 SER 259 HA 0.02 -0.02 0.26 -0.75 4.49 3.99 3k1oA1 SER 259 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 3k1oA1 SER 259 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 3k1oA1 ASP 260 H 0.03 -0.06 0.13 -0.55 8.40 7.95 3k1oA1 ASP 260 HA 0.09 0.31 0.51 -0.75 4.63 4.78 3k1oA1 ASP 260 HB2 0.09 0.44 0.15 -0.04 2.71 3.34 3k1oA1 ASP 260 HB3 0.06 0.00 0.04 -0.04 2.70 2.76 3k1oA1 LEU 261 H 0.09 0.72 0.34 -0.55 8.37 8.98 3k1oA1 LEU 261 HA 0.05 0.13 0.45 -0.75 4.35 4.23 3k1oA1 LEU 261 HB2 0.06 0.07 0.18 -0.04 1.64 1.91 3k1oA1 LEU 261 HB3 0.09 0.00 0.18 -0.04 1.64 1.88 3k1oA1 LEU 261 HG 0.03 -0.05 -0.28 -0.04 1.64 1.30 3k1oA1 LEU 261 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 3k1oA1 LEU 261 HD23 0.07 0.01 -0.03 -0.04 0.89 0.89 3k1oA1 LEU 262 H -0.04 0.14 0.01 -0.55 8.37 7.93 3k1oA1 LEU 262 HA -0.05 0.10 0.39 -0.75 4.35 4.04 3k1oA1 LEU 262 HB2 -0.15 0.05 0.10 -0.04 1.64 1.60 3k1oA1 LEU 262 HB3 -0.09 -0.11 0.11 -0.04 1.64 1.51 3k1oA1 LEU 262 HG -0.05 0.03 -0.34 -0.04 1.64 1.23 3k1oA1 LEU 262 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 3k1oA1 LEU 262 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 3k1oA1 GLY 263 H -0.02 0.02 -0.23 -0.55 8.43 7.66 3k1oA1 GLY 263 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 3k1oA1 GLY 263 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75 3k1oA1 GLY 264 H 0.01 0.46 -0.36 -0.55 8.43 8.00 3k1oA1 GLY 264 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 3k1oA1 GLY 264 HA3 0.02 0.10 0.28 -0.51 4.01 3.90 3k1oA1 LEU 265 H -0.01 0.51 -0.02 -0.55 8.37 8.30 3k1oA1 LEU 265 HA -0.07 -0.01 0.38 -0.75 4.35 3.89 3k1oA1 LEU 265 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 3k1oA1 LEU 265 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.45 3k1oA1 LEU 265 HG -0.01 0.18 -0.00 -0.04 1.64 1.77 3k1oA1 LEU 265 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 3k1oA1 LEU 265 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3k1oA1 LEU 266 H -0.04 0.61 -0.12 -0.55 8.37 8.27 3k1oA1 LEU 266 HA -0.05 -0.01 0.41 -0.75 4.35 3.95 3k1oA1 LEU 266 HB2 -0.02 0.03 0.13 -0.04 1.64 1.73 3k1oA1 LEU 266 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.53 3k1oA1 LEU 266 HG -0.04 -0.03 -0.07 -0.04 1.64 1.47 3k1oA1 LEU 266 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.77 3k1oA1 LEU 266 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3k1oA1 LYS 267 H -0.02 0.55 -0.08 -0.55 8.42 8.32 3k1oA1 LYS 267 HA -0.01 -0.04 0.40 -0.75 4.32 3.92 3k1oA1 LYS 267 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 3k1oA1 LYS 267 HB3 0.01 -0.09 -0.02 -0.04 1.79 1.65 3k1oA1 LYS 267 HG2 0.00 -0.05 0.04 -0.04 1.46 1.40 3k1oA1 LYS 267 HG3 -0.00 0.14 0.07 -0.04 1.46 1.63 3k1oA1 LYS 267 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 3k1oA1 LYS 267 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 3k1oA1 LYS 267 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3k1oA1 LYS 267 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 3k1oA1 ALA 268 H -0.04 0.31 -0.31 -0.55 8.40 7.82 3k1oA1 ALA 268 HA 0.05 -0.07 0.21 -0.75 4.34 3.78 3k1oA1 ALA 268 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 3k1oA1 VAL 269 H 0.12 0.17 0.17 -0.55 8.24 8.16 3k1oA1 VAL 269 HA 0.05 0.16 0.77 -0.75 4.13 4.36 3k1oA1 VAL 269 HB 0.05 0.16 -0.13 -0.04 2.12 2.15 3k1oA1 VAL 269 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.98 3k1oA1 VAL 269 HG23 0.09 0.02 -0.25 -0.04 0.95 0.77 3k1oA1 TYR 270 H 0.33 0.50 0.19 -0.55 8.29 8.76 3k1oA1 TYR 270 HA 0.27 0.14 0.41 -0.75 4.56 4.63 3k1oA1 TYR 270 HB2 0.04 -0.14 0.23 -0.04 3.06 3.15 3k1oA1 TYR 270 HB3 0.07 -0.22 0.20 -0.04 2.98 3.00 3k1oA1 TYR 270 HD2 0.04 0.30 0.09 -0.04 7.15 7.53 3k1oA1 TYR 270 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 3k1oA1 ARG 271 H 0.26 0.14 0.19 -0.55 8.46 8.49 3k1oA1 ARG 271 HA 0.08 0.19 0.50 -0.75 4.34 4.36 3k1oA1 ARG 271 HB2 0.11 -0.03 0.16 -0.04 1.90 2.10 3k1oA1 ARG 271 HB3 0.09 0.01 -0.02 -0.04 1.80 1.83 3k1oA1 ARG 271 HG2 0.03 0.04 0.07 -0.04 1.67 1.77 3k1oA1 ARG 271 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 3k1oA1 ARG 271 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 3k1oA1 ARG 271 HD3 0.04 0.05 0.17 -0.04 3.22 3.43 3k1oA1 ASP 272 H 0.17 -0.07 -0.17 -0.55 8.40 7.78 3k1oA1 ASP 272 HA 0.05 0.21 0.67 -0.75 4.63 4.80 3k1oA1 ASP 272 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 3k1oA1 ASP 272 HB3 0.03 -0.02 0.02 -0.04 2.70 2.70 3k1oA1 GLY 273 H 0.14 -0.07 -0.37 -0.55 8.43 7.58 3k1oA1 GLY 273 HA2 0.08 0.12 0.14 -0.51 4.01 3.84 3k1oA1 GLY 273 HA3 0.05 0.19 0.65 -0.51 4.01 4.39 3k1oA1 THR 274 H 0.14 -0.08 0.11 -0.55 8.28 7.91 3k1oA1 THR 274 HA 0.03 0.25 0.95 -0.75 4.39 4.88 3k1oA1 THR 274 HB -0.04 0.10 0.02 -0.04 4.32 4.36 3k1oA1 THR 274 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.92 3k1oA1 ARG 275 H 0.04 0.13 0.15 -0.55 8.46 8.22 3k1oA1 ARG 275 HA 0.06 0.25 0.66 -0.75 4.34 4.55 3k1oA1 ARG 275 HB2 0.01 -0.13 0.13 -0.04 1.90 1.88 3k1oA1 ARG 275 HB3 0.00 0.14 0.09 -0.04 1.80 1.99 3k1oA1 ARG 275 HG2 0.00 0.42 0.08 -0.04 1.67 2.13 3k1oA1 ARG 275 HG3 0.02 -0.17 0.02 -0.04 1.67 1.51 3k1oA1 ARG 275 HD2 0.00 0.03 0.03 -0.04 3.22 3.25 3k1oA1 ARG 275 HD3 0.01 -0.11 0.05 -0.04 3.22 3.13 3k1oA1 MET 276 H -0.04 0.36 0.15 -0.55 8.47 8.39 3k1oA1 MET 276 HA 0.21 -0.06 0.37 -0.75 4.52 4.28 3k1oA1 MET 276 HB2 -0.09 0.12 0.04 -0.04 2.15 2.18 3k1oA1 MET 276 HB3 -0.04 -0.06 -0.02 -0.04 2.03 1.88 3k1oA1 MET 276 HG2 -0.27 -0.09 -0.01 -0.04 2.63 2.22 3k1oA1 MET 276 HG3 -0.44 0.11 0.01 -0.04 2.56 2.20 3k1oA1 MET 276 HE3 -0.10 -0.03 -0.16 -0.04 2.10 1.77 3k1oA1 SER 277 H 0.06 0.06 0.18 -0.55 8.46 8.21 3k1oA1 SER 277 HA 0.01 0.20 0.65 -0.75 4.49 4.59 3k1oA1 SER 277 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 3k1oA1 SER 277 HB3 0.00 0.12 0.15 -0.04 3.93 4.16 3k1oA1 LEU 278 H 0.02 0.23 0.14 -0.55 8.37 8.22 3k1oA1 LEU 278 HA 0.00 0.12 0.27 -0.75 4.35 3.98 3k1oA1 LEU 278 HB2 0.00 0.10 0.10 -0.04 1.64 1.80 3k1oA1 LEU 278 HB3 0.02 -0.04 0.11 -0.04 1.64 1.70 3k1oA1 LEU 278 HG -0.01 0.07 -0.08 -0.04 1.64 1.58 3k1oA1 LEU 278 HD13 -0.01 -0.04 -0.39 -0.04 0.93 0.45 3k1oA1 LEU 278 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3k1oA1 HIS 279 H 0.13 0.09 -0.17 -0.55 8.41 7.92 3k1oA1 HIS 279 HA -0.00 0.11 0.28 -0.75 4.63 4.26 3k1oA1 HIS 279 HB2 -0.00 0.05 0.07 -0.04 3.26 3.34 3k1oA1 HIS 279 HB3 -0.00 -0.07 0.05 -0.04 3.20 3.13 3k1oA1 HIS 279 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 3k1oA1 HIS 279 HE1 0.02 -0.27 -0.09 -0.04 7.75 7.36 3k1oA1 GLU 280 H 0.17 0.02 -0.47 -0.55 8.60 7.77 3k1oA1 GLU 280 HA 0.18 0.06 0.41 -0.75 4.29 4.19 3k1oA1 GLU 280 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 3k1oA1 GLU 280 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 3k1oA1 GLU 280 HG2 0.13 0.10 -0.10 -0.04 2.34 2.43 3k1oA1 GLU 280 HG3 0.10 -0.10 -0.04 -0.04 2.34 2.26 3k1oA1 VAL 281 H 0.02 0.59 -0.09 -0.55 8.24 8.21 3k1oA1 VAL 281 HA -0.04 0.00 0.33 -0.75 4.13 3.66 3k1oA1 VAL 281 HB -0.02 0.00 0.11 -0.04 2.12 2.16 3k1oA1 VAL 281 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 3k1oA1 VAL 281 HG23 -0.04 0.06 -0.24 -0.04 0.95 0.69 3k1oA1 CYS 282 H -0.03 0.79 -0.06 -0.55 8.50 8.65 3k1oA1 CYS 282 HA -0.03 -0.04 0.41 -0.75 4.58 4.17 3k1oA1 CYS 282 HB2 -0.05 -0.04 0.06 -0.04 2.97 2.89 3k1oA1 CYS 282 HB3 -0.10 0.13 0.14 -0.04 2.97 3.10 3k1oA1 GLY 283 H -0.07 0.45 -0.10 -0.55 8.43 8.17 3k1oA1 GLY 283 HA2 0.04 0.14 0.51 -0.51 4.01 4.18 3k1oA1 GLY 283 HA3 0.01 0.09 0.42 -0.51 4.01 4.01 3k1oA1 MET 284 H -0.01 0.56 -0.21 -0.55 8.47 8.26 3k1oA1 MET 284 HA -0.08 -0.06 0.36 -0.75 4.52 3.99 3k1oA1 MET 284 HB2 -0.03 0.19 0.15 -0.04 2.15 2.42 3k1oA1 MET 284 HB3 -0.02 -0.06 -0.04 -0.04 2.03 1.88 3k1oA1 MET 284 HG2 -0.03 0.09 0.01 -0.04 2.63 2.66 3k1oA1 MET 284 HG3 -0.03 -0.00 -0.02 -0.04 2.56 2.47 3k1oA1 MET 284 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 3k1oA1 ILE 285 H 0.02 0.53 -0.12 -0.55 8.25 8.14 3k1oA1 ILE 285 HA 0.08 -0.04 0.42 -0.75 4.18 3.89 3k1oA1 ILE 285 HB 0.09 0.14 0.16 -0.04 1.89 2.23 3k1oA1 ILE 285 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.36 3k1oA1 ILE 285 HG13 -0.00 0.37 0.10 -0.04 1.21 1.64 3k1oA1 ILE 285 HG23 0.25 -0.03 -0.08 -0.04 0.93 1.02 3k1oA1 ILE 285 HD13 -0.08 -0.04 -0.03 -0.04 0.88 0.69 3k1oA1 VAL 286 H 0.12 0.70 -0.01 -0.55 8.24 8.51 3k1oA1 VAL 286 HA 0.33 -0.06 0.43 -0.75 4.13 4.08 3k1oA1 VAL 286 HB 0.21 0.21 0.19 -0.04 2.12 2.68 3k1oA1 VAL 286 HG13 0.24 0.01 -0.18 -0.04 0.97 1.00 3k1oA1 VAL 286 HG23 0.09 0.03 -0.00 -0.04 0.95 1.03 3k1oA1 ALA 287 H 0.09 0.81 -0.07 -0.55 8.40 8.67 3k1oA1 ALA 287 HA 0.14 -0.03 0.34 -0.75 4.34 4.03 3k1oA1 ALA 287 HB3 -0.54 0.03 0.10 -0.04 1.41 0.96 3k1oA1 ALA 288 H 0.01 0.76 -0.00 -0.55 8.40 8.63 3k1oA1 ALA 288 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 3k1oA1 ALA 288 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3k1oA1 MET 289 H 0.11 0.70 -0.17 -0.55 8.47 8.57 3k1oA1 MET 289 HA -0.09 0.00 0.46 -0.75 4.52 4.14 3k1oA1 MET 289 HB2 0.12 0.10 0.13 -0.04 2.15 2.46 3k1oA1 MET 289 HB3 -0.34 -0.09 -0.02 -0.04 2.03 1.54 3k1oA1 MET 289 HG2 0.13 0.21 0.04 -0.04 2.63 2.97 3k1oA1 MET 289 HG3 -0.18 -0.06 -0.06 -0.04 2.56 2.21 3k1oA1 MET 289 HE3 -0.63 -0.02 -0.08 -0.04 2.10 1.33 3k1oA1 PHE 290 H 0.32 1.15 0.14 -0.55 8.34 9.40 3k1oA1 PHE 290 HA 0.09 -0.06 0.42 -0.75 4.62 4.31 3k1oA1 PHE 290 HB2 0.21 -0.01 0.06 -0.04 3.15 3.37 3k1oA1 PHE 290 HB3 0.34 0.07 0.12 -0.04 3.06 3.54 3k1oA1 PHE 290 HD2 0.17 0.01 -0.17 -0.04 7.28 7.25 3k1oA1 PHE 290 HE2 0.06 -0.00 -0.04 -0.04 7.38 7.35 3k1oA1 PHE 290 HZ 0.01 0.03 -0.04 -0.04 7.32 7.27 3k1oA1 ALA 291 H 0.34 0.80 -0.06 -0.55 8.40 8.93 3k1oA1 ALA 291 HA 0.25 0.00 0.31 -0.75 4.34 4.15 3k1oA1 ALA 291 HB3 0.18 0.00 0.06 -0.04 1.41 1.61 3k1oA1 GLY 292 H 0.04 0.36 -0.48 -0.55 8.43 7.81 3k1oA1 GLY 292 HA2 0.07 0.01 0.54 -0.51 4.01 4.13 3k1oA1 GLY 292 HA3 0.04 0.07 0.28 -0.51 4.01 3.88 3k1oA1 GLN 293 H -0.11 0.51 -0.11 -0.55 8.47 8.21 3k1oA1 GLN 293 HA -0.18 -0.01 0.26 -0.75 4.36 3.68 3k1oA1 GLN 293 HB2 -0.22 0.10 0.12 -0.04 2.15 2.11 3k1oA1 GLN 293 HB3 -0.34 0.07 0.19 -0.04 2.02 1.90 3k1oA1 GLN 293 HG2 -0.32 -0.02 -0.01 -0.04 2.40 2.01 3k1oA1 GLN 293 HG3 -0.69 -0.01 -0.20 -0.04 2.39 1.45 3k1oA1 GLN 293 HE21 -0.20 0.25 0.14 -0.04 6.97 7.12 3k1oA1 GLN 293 HE22 -0.30 -0.02 -0.01 -0.04 7.69 7.32 3k1oA1 HIS 294 H -0.13 0.27 -0.04 -0.55 8.41 7.96 3k1oA1 HIS 294 HA -0.10 0.11 0.55 -0.75 4.63 4.44 3k1oA1 HIS 294 HB2 -0.16 0.04 0.08 -0.04 3.26 3.18 3k1oA1 HIS 294 HB3 -0.08 0.06 -0.09 -0.04 3.20 3.05 3k1oA1 HIS 294 HD2 -0.38 0.06 0.00 -0.04 6.97 6.60 3k1oA1 HIS 294 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.60 3k1oA1 THR 295 H 0.03 0.22 -0.09 -0.55 8.28 7.89 3k1oA1 THR 295 HA 0.04 0.08 0.34 -0.75 4.39 4.10 3k1oA1 THR 295 HB 0.02 -0.01 0.04 -0.04 4.32 4.34 3k1oA1 THR 295 HG23 0.04 -0.01 0.07 -0.04 1.22 1.29 3k1oA1 SER 296 H 0.01 0.38 -0.29 -0.55 8.46 8.01 3k1oA1 SER 296 HA 0.04 0.05 0.52 -0.75 4.49 4.34 3k1oA1 SER 296 HB2 -0.03 0.21 0.08 -0.04 3.95 4.17 3k1oA1 SER 296 HB3 -0.02 -0.05 0.00 -0.04 3.93 3.82 3k1oA1 THR 297 H -0.06 0.37 -0.21 -0.55 8.28 7.84 3k1oA1 THR 297 HA -0.09 -0.00 0.32 -0.75 4.39 3.86 3k1oA1 THR 297 HB -0.08 0.06 0.22 -0.04 4.32 4.48 3k1oA1 THR 297 HG23 -0.10 -0.06 -0.15 -0.04 1.22 0.86 3k1oA1 ILE 298 H 0.00 0.73 -0.18 -0.55 8.25 8.25 3k1oA1 ILE 298 HA -0.12 -0.05 0.46 -0.75 4.18 3.71 3k1oA1 ILE 298 HB 0.08 0.11 0.11 -0.04 1.89 2.15 3k1oA1 ILE 298 HG12 -0.05 -0.12 -0.03 -0.04 1.49 1.26 3k1oA1 ILE 298 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 3k1oA1 ILE 298 HG23 0.21 0.06 -0.04 -0.04 0.93 1.12 3k1oA1 ILE 298 HD13 0.05 0.06 -0.52 -0.04 0.88 0.43 3k1oA1 THR 299 H 0.08 0.50 -0.09 -0.55 8.28 8.22 3k1oA1 THR 299 HA 0.24 0.06 0.34 -0.75 4.39 4.27 3k1oA1 THR 299 HB 0.08 0.00 0.15 -0.04 4.32 4.52 3k1oA1 THR 299 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.21 3k1oA1 THR 300 H 0.02 0.70 -0.20 -0.55 8.28 8.26 3k1oA1 THR 300 HA 0.04 -0.01 0.41 -0.75 4.39 4.07 3k1oA1 THR 300 HB -0.06 0.11 0.11 -0.04 4.32 4.44 3k1oA1 THR 300 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.98 3k1oA1 SER 301 H -0.07 0.48 -0.23 -0.55 8.46 8.09 3k1oA1 SER 301 HA -0.14 -0.05 0.31 -0.75 4.49 3.86 3k1oA1 SER 301 HB2 -0.34 0.13 0.24 -0.04 3.95 3.94 3k1oA1 SER 301 HB3 -0.33 -0.16 -0.01 -0.04 3.93 3.40 3k1oA1 TRP 302 H -0.07 0.72 0.08 -0.55 7.97 8.15 3k1oA1 TRP 302 HA -0.21 -0.06 0.35 -0.75 4.62 3.94 3k1oA1 TRP 302 HB2 0.04 0.09 0.10 -0.04 3.23 3.43 3k1oA1 TRP 302 HB3 0.14 0.00 -0.02 -0.04 3.23 3.31 3k1oA1 TRP 302 HD1 0.00 0.02 -0.15 -0.04 7.22 7.06 3k1oA1 TRP 302 HE1 -0.04 0.05 -0.06 -0.04 10.20 10.11 3k1oA1 TRP 302 HE3 -0.43 -0.07 0.03 -0.04 7.59 7.08 3k1oA1 TRP 302 HZ2 -0.11 -0.05 -0.35 -0.04 7.44 6.89 3k1oA1 TRP 302 HZ3 -0.17 0.06 -0.09 -0.04 7.13 6.89 3k1oA1 TRP 302 HH2 -0.10 0.08 -0.39 -0.04 7.19 6.74 3k1oA1 SER 303 H 0.23 0.54 -0.34 -0.55 8.46 8.34 3k1oA1 SER 303 HA 0.25 -0.00 0.30 -0.75 4.49 4.29 3k1oA1 SER 303 HB2 0.12 0.14 0.14 -0.04 3.95 4.32 3k1oA1 SER 303 HB3 0.17 -0.11 -0.07 -0.04 3.93 3.88 3k1oA1 MET 304 H 0.04 0.63 -0.03 -0.55 8.47 8.57 3k1oA1 MET 304 HA 0.28 -0.00 0.37 -0.75 4.52 4.41 3k1oA1 MET 304 HB2 -0.13 0.05 0.11 -0.04 2.15 2.14 3k1oA1 MET 304 HB3 -0.24 -0.08 -0.05 -0.04 2.03 1.62 3k1oA1 MET 304 HG2 0.12 -0.03 -0.02 -0.04 2.63 2.66 3k1oA1 MET 304 HG3 0.00 0.20 0.03 -0.04 2.56 2.75 3k1oA1 MET 304 HE3 -1.14 -0.01 -0.12 -0.04 2.10 0.80 3k1oA1 LEU 305 H -0.09 0.74 -0.14 -0.55 8.37 8.33 3k1oA1 LEU 305 HA -0.08 -0.04 0.35 -0.75 4.35 3.83 3k1oA1 LEU 305 HB2 -0.23 0.17 0.19 -0.04 1.64 1.73 3k1oA1 LEU 305 HB3 -0.17 -0.05 0.00 -0.04 1.64 1.38 3k1oA1 LEU 305 HG -0.23 0.11 -0.08 -0.04 1.64 1.40 3k1oA1 LEU 305 HD13 -0.44 -0.04 -0.07 -0.04 0.93 0.34 3k1oA1 LEU 305 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.66 3k1oA1 HIS 306 H -0.43 0.69 0.05 -0.55 8.41 8.18 3k1oA1 HIS 306 HA -0.32 -0.05 0.38 -0.75 4.63 3.89 3k1oA1 HIS 306 HB2 -1.59 0.10 0.13 -0.04 3.26 1.87 3k1oA1 HIS 306 HB3 -2.31 -0.06 0.02 -0.04 3.20 0.80 3k1oA1 HIS 306 HD2 -0.48 -0.06 0.05 -0.04 6.97 6.43 3k1oA1 HIS 306 HE1 -0.27 0.01 -0.04 -0.04 7.75 7.40 3k1oA1 LEU 307 H -0.12 0.59 -0.21 -0.55 8.37 8.09 3k1oA1 LEU 307 HA 0.15 -0.05 0.22 -0.75 4.35 3.92 3k1oA1 LEU 307 HB2 0.06 0.36 0.15 -0.04 1.64 2.17 3k1oA1 LEU 307 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.55 3k1oA1 LEU 307 HG -0.26 -0.02 0.00 -0.04 1.64 1.31 3k1oA1 LEU 307 HD13 0.45 -0.01 -0.10 -0.04 0.93 1.24 3k1oA1 LEU 307 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3k1oA1 MET 308 H 0.13 0.46 -0.40 -0.55 8.47 8.12 3k1oA1 MET 308 HA 0.29 0.08 0.63 -0.75 4.52 4.77 3k1oA1 MET 308 HB2 0.28 -0.08 -0.09 -0.04 2.15 2.22 3k1oA1 MET 308 HB3 0.32 0.05 0.02 -0.04 2.03 2.38 3k1oA1 MET 308 HG2 0.06 0.29 0.12 -0.04 2.63 3.06 3k1oA1 MET 308 HG3 0.08 -0.09 -0.33 -0.04 2.56 2.17 3k1oA1 MET 308 HE3 -0.16 -0.02 -0.24 -0.04 2.10 1.64 3k1oA1 HIS 309 H 0.18 0.47 -0.20 -0.55 8.41 8.31 3k1oA1 HIS 309 HA 0.06 0.08 0.53 -0.75 4.63 4.54 3k1oA1 HIS 309 HB2 0.01 0.12 0.17 -0.04 3.26 3.52 3k1oA1 HIS 309 HB3 0.08 0.00 0.20 -0.04 3.20 3.44 3k1oA1 HIS 309 HD2 0.02 0.00 -0.07 -0.04 6.97 6.88 3k1oA1 HIS 309 HE1 0.06 -0.02 0.07 -0.04 7.75 7.80 3k1oA1 PRO 310 HA 0.09 0.10 0.41 -0.51 4.44 4.53 3k1oA1 PRO 310 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 3k1oA1 PRO 310 HB3 0.01 0.05 0.17 -0.04 2.02 2.20 3k1oA1 PRO 310 HG2 -0.18 -0.02 0.16 -0.04 2.03 1.95 3k1oA1 PRO 310 HG3 -0.14 0.09 0.15 -0.04 2.03 2.09 3k1oA1 PRO 310 HD2 -0.83 0.11 0.32 -0.04 3.68 3.25 3k1oA1 PRO 310 HD3 -0.14 0.23 0.32 -0.04 3.65 4.02 3k1oA1 LYS 311 H 0.83 0.16 -0.20 -0.55 8.42 8.65 3k1oA1 LYS 311 HA 0.13 0.05 0.50 -0.75 4.32 4.24 3k1oA1 LYS 311 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 3k1oA1 LYS 311 HB3 0.09 -0.00 0.08 -0.04 1.79 1.92 3k1oA1 LYS 311 HG2 0.43 -0.01 0.07 -0.04 1.46 1.92 3k1oA1 LYS 311 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 3k1oA1 LYS 311 HD2 0.12 -0.00 0.02 -0.04 1.69 1.79 3k1oA1 LYS 311 HD3 0.08 -0.00 0.06 -0.04 1.68 1.78 3k1oA1 LYS 311 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 3k1oA1 LYS 311 HE3 0.11 0.02 -0.07 -0.04 2.99 3.01 3k1oA1 ASN 312 H 0.28 0.56 -0.39 -0.55 8.53 8.43 3k1oA1 ASN 312 HA 0.21 0.09 0.75 -0.75 4.76 5.05 3k1oA1 ASN 312 HB2 0.35 0.39 0.11 -0.04 2.88 3.69 3k1oA1 ASN 312 HB3 0.85 -0.15 0.14 -0.04 2.79 3.58 3k1oA1 ASN 312 HD21 0.18 -0.07 0.05 -0.04 7.03 7.14 3k1oA1 ASN 312 HD22 0.00 0.27 0.05 -0.04 7.74 8.03 3k1oA1 LYS 313 H 0.09 0.40 -0.43 -0.55 8.42 7.93 3k1oA1 LYS 313 HA 0.11 0.10 0.40 -0.75 4.32 4.17 3k1oA1 LYS 313 HB2 0.05 0.31 0.18 -0.04 1.87 2.37 3k1oA1 LYS 313 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 3k1oA1 LYS 313 HG2 0.06 0.06 0.07 -0.04 1.46 1.62 3k1oA1 LYS 313 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 3k1oA1 LYS 313 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 3k1oA1 LYS 313 HD3 0.06 -0.08 0.13 -0.04 1.68 1.75 3k1oA1 LYS 313 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3k1oA1 LYS 313 HE3 0.05 0.06 0.02 -0.04 2.99 3.09 3k1oA1 LYS 314 H -0.15 0.18 -0.21 -0.55 8.42 7.68 3k1oA1 LYS 314 HA -0.19 0.02 0.38 -0.75 4.32 3.78 3k1oA1 LYS 314 HB2 -0.84 0.02 0.08 -0.04 1.87 1.09 3k1oA1 LYS 314 HB3 -0.95 0.02 -0.05 -0.04 1.79 0.77 3k1oA1 LYS 314 HG2 -0.26 -0.01 0.07 -0.04 1.46 1.22 3k1oA1 LYS 314 HG3 -0.47 0.04 0.05 -0.04 1.46 1.04 3k1oA1 LYS 314 HD2 -0.35 0.01 -0.00 -0.04 1.69 1.30 3k1oA1 LYS 314 HD3 -0.22 -0.01 0.04 -0.04 1.68 1.44 3k1oA1 LYS 314 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.82 3k1oA1 LYS 314 HE3 -0.18 0.01 0.01 -0.04 2.99 2.80 3k1oA1 TRP 315 H 0.05 0.27 -0.22 -0.55 7.97 7.52 3k1oA1 TRP 315 HA 0.09 0.02 0.38 -0.75 4.62 4.35 3k1oA1 TRP 315 HB2 0.42 0.15 0.09 -0.04 3.23 3.85 3k1oA1 TRP 315 HB3 0.61 -0.01 -0.00 -0.04 3.23 3.79 3k1oA1 TRP 315 HD1 0.16 0.00 -0.06 -0.04 7.22 7.28 3k1oA1 TRP 315 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 3k1oA1 TRP 315 HE3 0.51 0.05 0.06 -0.04 7.59 8.18 3k1oA1 TRP 315 HZ2 -0.01 -0.05 0.02 -0.04 7.44 7.36 3k1oA1 TRP 315 HZ3 0.31 0.01 0.05 -0.04 7.13 7.46 3k1oA1 TRP 315 HH2 0.06 0.01 0.05 -0.04 7.19 7.26 3k1oA1 LEU 316 H 0.33 0.57 0.05 -0.55 8.37 8.77 3k1oA1 LEU 316 HA 0.13 0.01 0.50 -0.75 4.35 4.24 3k1oA1 LEU 316 HB2 0.16 0.39 0.20 -0.04 1.64 2.36 3k1oA1 LEU 316 HB3 0.16 -0.03 0.20 -0.04 1.64 1.93 3k1oA1 LEU 316 HG 0.25 -0.08 -0.16 -0.04 1.64 1.61 3k1oA1 LEU 316 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.80 3k1oA1 LEU 316 HD23 0.22 0.03 0.05 -0.04 0.89 1.15 3k1oA1 ASP 317 H 0.11 0.68 -0.09 -0.55 8.40 8.56 3k1oA1 ASP 317 HA 0.13 -0.00 0.45 -0.75 4.63 4.46 3k1oA1 ASP 317 HB2 0.00 0.21 0.16 -0.04 2.71 3.04 3k1oA1 ASP 317 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 3k1oA1 LYS 318 H 0.01 0.46 -0.08 -0.55 8.42 8.26 3k1oA1 LYS 318 HA -0.13 -0.03 0.38 -0.75 4.32 3.78 3k1oA1 LYS 318 HB2 -0.18 0.10 0.15 -0.04 1.87 1.89 3k1oA1 LYS 318 HB3 -0.58 0.09 0.07 -0.04 1.79 1.33 3k1oA1 LYS 318 HG2 -0.98 -0.04 -0.03 -0.04 1.46 0.38 3k1oA1 LYS 318 HG3 -0.31 -0.03 0.07 -0.04 1.46 1.15 3k1oA1 LYS 318 HD2 -0.17 0.01 -0.02 -0.04 1.69 1.47 3k1oA1 LYS 318 HD3 -0.46 -0.02 -0.04 -0.04 1.68 1.13 3k1oA1 LYS 318 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.79 3k1oA1 LYS 318 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.85 3k1oA1 LEU 319 H 0.16 0.52 -0.51 -0.55 8.37 7.99 3k1oA1 LEU 319 HA 0.29 -0.05 0.49 -0.75 4.35 4.32 3k1oA1 LEU 319 HB2 0.33 -0.02 0.07 -0.04 1.64 1.97 3k1oA1 LEU 319 HB3 0.03 0.30 0.29 -0.04 1.64 2.22 3k1oA1 LEU 319 HG -0.09 0.00 -0.28 -0.04 1.64 1.23 3k1oA1 LEU 319 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.94 3k1oA1 LEU 319 HD23 -0.26 0.00 -0.05 -0.04 0.89 0.54 3k1oA1 HIS 320 H 0.11 0.61 0.17 -0.55 8.41 8.75 3k1oA1 HIS 320 HA 0.06 -0.00 0.44 -0.75 4.63 4.37 3k1oA1 HIS 320 HB2 0.03 0.08 0.20 -0.04 3.26 3.54 3k1oA1 HIS 320 HB3 0.03 -0.04 0.02 -0.04 3.20 3.16 3k1oA1 HIS 320 HD2 0.09 -0.06 0.03 -0.04 6.97 6.99 3k1oA1 HIS 320 HE1 0.27 -0.02 0.06 -0.04 7.75 8.02 3k1oA1 LYS 321 H 0.07 0.73 -0.28 -0.55 8.42 8.38 3k1oA1 LYS 321 HA -0.00 -0.03 0.37 -0.75 4.32 3.90 3k1oA1 LYS 321 HB2 -0.05 0.16 0.09 -0.04 1.87 2.04 3k1oA1 LYS 321 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 3k1oA1 LYS 321 HG2 -0.01 -0.00 0.00 -0.04 1.46 1.41 3k1oA1 LYS 321 HG3 -0.04 -0.06 -0.06 -0.04 1.46 1.25 3k1oA1 LYS 321 HD2 -0.03 0.00 0.05 -0.04 1.69 1.68 3k1oA1 LYS 321 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 3k1oA1 LYS 321 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 3k1oA1 LYS 321 HE3 -0.05 0.06 0.01 -0.04 2.99 2.96 3k1oA1 GLU 322 H -0.00 0.72 -0.57 -0.55 8.60 8.20 3k1oA1 GLU 322 HA -0.11 0.09 0.76 -0.75 4.29 4.28 3k1oA1 GLU 322 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 3k1oA1 GLU 322 HB3 0.08 0.20 0.23 -0.04 1.99 2.46 3k1oA1 GLU 322 HG2 0.13 -0.01 -0.06 -0.04 2.34 2.36 3k1oA1 GLU 322 HG3 0.04 0.11 0.22 -0.04 2.34 2.67 3k1oA1 ILE 323 H -0.06 0.30 0.14 -0.55 8.25 8.08 3k1oA1 ILE 323 HA -0.71 0.16 0.96 -0.75 4.18 3.84 3k1oA1 ILE 323 HB 0.24 0.00 0.10 -0.04 1.89 2.20 3k1oA1 ILE 323 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.37 3k1oA1 ILE 323 HG13 0.08 0.08 -0.32 -0.04 1.21 1.01 3k1oA1 ILE 323 HG23 0.19 0.02 -0.10 -0.04 0.93 1.00 3k1oA1 ILE 323 HD13 0.06 0.03 -0.14 -0.04 0.88 0.80 3k1oA1 ASP 324 H -0.05 0.68 0.14 -0.55 8.40 8.62 3k1oA1 ASP 324 HA 0.06 0.11 0.46 -0.75 4.63 4.51 3k1oA1 ASP 324 HB2 0.02 0.10 0.05 -0.04 2.71 2.83 3k1oA1 ASP 324 HB3 0.03 -0.07 0.12 -0.04 2.70 2.74 3k1oA1 GLU 325 H -0.30 -0.01 -0.83 -0.55 8.60 6.92 3k1oA1 GLU 325 HA -0.04 0.14 0.77 -0.75 4.29 4.40 3k1oA1 GLU 325 HB2 -0.33 0.08 -0.05 -0.04 2.09 1.75 3k1oA1 GLU 325 HB3 -0.08 -0.07 -0.03 -0.04 1.99 1.77 3k1oA1 GLU 325 HG2 -0.10 0.00 -0.22 -0.04 2.34 1.98 3k1oA1 GLU 325 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.18 3k1oA1 PHE 326 H -0.27 0.17 -0.11 -0.55 8.34 7.58 3k1oA1 PHE 326 HA 0.03 -0.03 0.33 -0.75 4.62 4.19 3k1oA1 PHE 326 HB2 0.05 0.15 0.08 -0.04 3.15 3.39 3k1oA1 PHE 326 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 3k1oA1 PHE 326 HD2 0.04 -0.00 0.03 -0.04 7.28 7.31 3k1oA1 PHE 326 HE2 0.03 -0.09 0.01 -0.04 7.38 7.29 3k1oA1 PHE 326 HZ 0.03 0.28 0.03 -0.04 7.32 7.61 3k1oA1 PRO 327 HA 0.09 0.12 0.53 -0.51 4.44 4.67 3k1oA1 PRO 327 HB2 0.06 -0.11 -0.00 -0.04 2.28 2.19 3k1oA1 PRO 327 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 3k1oA1 PRO 327 HG2 0.06 0.19 -0.19 -0.04 2.03 2.05 3k1oA1 PRO 327 HG3 0.07 -0.03 0.04 -0.04 2.03 2.07 3k1oA1 PRO 327 HD2 0.20 0.01 0.15 -0.04 3.68 4.00 3k1oA1 PRO 327 HD3 0.18 0.15 0.14 -0.04 3.65 4.08 3k1oA1 ALA 328 H 0.06 0.08 0.08 -0.55 8.40 8.07 3k1oA1 ALA 328 HA 0.07 0.14 0.38 -0.75 4.34 4.18 3k1oA1 ALA 328 HB3 0.05 -0.02 0.09 -0.04 1.41 1.49 3k1oA1 GLN 329 H 0.05 0.02 -0.13 -0.55 8.47 7.87 3k1oA1 GLN 329 HA 0.04 0.10 0.53 -0.75 4.36 4.27 3k1oA1 GLN 329 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 3k1oA1 GLN 329 HB3 0.03 0.04 0.00 -0.04 2.02 2.05 3k1oA1 GLN 329 HG2 0.03 -0.06 0.05 -0.04 2.40 2.38 3k1oA1 GLN 329 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 3k1oA1 GLN 329 HE21 0.04 0.04 -0.05 -0.04 6.97 6.96 3k1oA1 GLN 329 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3k1oA1 LEU 330 H 0.02 0.22 0.14 -0.55 8.37 8.19 3k1oA1 LEU 330 HA -0.06 0.10 0.59 -0.75 4.35 4.22 3k1oA1 LEU 330 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 3k1oA1 LEU 330 HB3 -0.14 -0.07 -0.04 -0.04 1.64 1.34 3k1oA1 LEU 330 HG 0.02 0.21 -0.05 -0.04 1.64 1.78 3k1oA1 LEU 330 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3k1oA1 LEU 330 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 3k1oA1 ASN 331 H -0.09 0.14 0.16 -0.55 8.53 8.19 3k1oA1 ASN 331 HA 0.03 0.26 0.89 -0.75 4.76 5.18 3k1oA1 ASN 331 HB2 0.05 -0.00 0.13 -0.04 2.88 3.01 3k1oA1 ASN 331 HB3 0.01 0.15 -0.06 -0.04 2.79 2.85 3k1oA1 ASN 331 HD21 0.02 0.02 0.01 -0.04 7.03 7.05 3k1oA1 ASN 331 HD22 0.04 0.08 0.02 -0.04 7.74 7.84 3k1oA1 TYR 332 H 0.16 0.29 0.14 -0.55 8.29 8.33 3k1oA1 TYR 332 HA 0.01 0.06 0.33 -0.75 4.56 4.21 3k1oA1 TYR 332 HB2 0.03 0.13 0.01 -0.04 3.06 3.19 3k1oA1 TYR 332 HB3 0.00 -0.00 0.13 -0.04 2.98 3.07 3k1oA1 TYR 332 HD2 0.09 -0.03 -0.10 -0.04 7.15 7.07 3k1oA1 TYR 332 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3k1oA1 ASP 333 H 0.13 0.10 -0.23 -0.55 8.40 7.85 3k1oA1 ASP 333 HA -0.17 0.07 0.34 -0.75 4.63 4.11 3k1oA1 ASP 333 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 3k1oA1 ASP 333 HB3 -0.00 0.08 -0.04 -0.04 2.70 2.69 3k1oA1 ASN 334 H -0.11 0.16 -0.07 -0.55 8.53 7.97 3k1oA1 ASN 334 HA -0.08 0.05 0.40 -0.75 4.76 4.37 3k1oA1 ASN 334 HB2 -0.51 0.12 0.08 -0.04 2.88 2.53 3k1oA1 ASN 334 HB3 -0.09 -0.01 0.09 -0.04 2.79 2.74 3k1oA1 ASN 334 HD21 -0.17 -0.12 0.14 -0.04 7.03 6.85 3k1oA1 ASN 334 HD22 -0.11 0.07 0.06 -0.04 7.74 7.73 3k1oA1 VAL 335 H -0.21 0.34 -0.26 -0.55 8.24 7.56 3k1oA1 VAL 335 HA -0.17 0.14 0.55 -0.75 4.13 3.91 3k1oA1 VAL 335 HB -0.12 0.01 0.02 -0.04 2.12 1.99 3k1oA1 VAL 335 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.73 3k1oA1 VAL 335 HG23 -0.13 -0.00 -0.10 -0.04 0.95 0.67 3k1oA1 MET 336 H -0.29 0.51 -0.05 -0.55 8.47 8.09 3k1oA1 MET 336 HA -0.14 0.07 0.55 -0.75 4.52 4.24 3k1oA1 MET 336 HB2 -0.58 0.06 0.19 -0.04 2.15 1.79 3k1oA1 MET 336 HB3 -0.29 -0.03 -0.01 -0.04 2.03 1.66 3k1oA1 MET 336 HG2 -0.55 0.00 0.03 -0.04 2.63 2.06 3k1oA1 MET 336 HG3 -1.69 -0.08 -0.03 -0.04 2.56 0.72 3k1oA1 MET 336 HE3 -0.05 0.00 -0.01 -0.04 2.10 2.00 3k1oA1 ASP 337 H -0.14 0.82 0.21 -0.55 8.40 8.74 3k1oA1 ASP 337 HA -0.04 0.15 0.53 -0.75 4.63 4.51 3k1oA1 ASP 337 HB2 -0.04 0.04 0.03 -0.04 2.71 2.70 3k1oA1 ASP 337 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 3k1oA1 GLU 338 H -0.02 0.22 -0.28 -0.55 8.60 7.97 3k1oA1 GLU 338 HA 0.10 0.19 0.95 -0.75 4.29 4.77 3k1oA1 GLU 338 HB2 0.14 0.26 0.24 -0.04 2.09 2.69 3k1oA1 GLU 338 HB3 0.33 0.01 0.22 -0.04 1.99 2.52 3k1oA1 GLU 338 HG2 0.08 0.06 -0.18 -0.04 2.34 2.25 3k1oA1 GLU 338 HG3 0.01 -0.10 -0.12 -0.04 2.34 2.09 3k1oA1 MET 339 H 0.05 0.15 -0.42 -0.55 8.47 7.71 3k1oA1 MET 339 HA 0.18 0.21 0.88 -0.75 4.52 5.03 3k1oA1 MET 339 HB2 0.04 0.21 0.13 -0.04 2.15 2.49 3k1oA1 MET 339 HB3 0.10 -0.18 0.15 -0.04 2.03 2.07 3k1oA1 MET 339 HG2 0.41 0.07 -0.06 -0.04 2.63 3.01 3k1oA1 MET 339 HG3 0.13 0.20 -0.29 -0.04 2.56 2.56 3k1oA1 MET 339 HE3 0.12 0.01 -0.03 -0.04 2.10 2.16 3k1oA1 PRO 340 HA 0.01 0.12 0.41 -0.51 4.44 4.48 3k1oA1 PRO 340 HB2 0.06 0.04 -0.04 -0.04 2.28 2.30 3k1oA1 PRO 340 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 3k1oA1 PRO 340 HG2 0.06 0.06 0.03 -0.04 2.03 2.13 3k1oA1 PRO 340 HG3 0.05 0.14 -0.01 -0.04 2.03 2.16 3k1oA1 PRO 340 HD2 0.11 0.07 0.05 -0.04 3.68 3.87 3k1oA1 PRO 340 HD3 0.10 0.17 -0.61 -0.04 3.65 3.27 3k1oA1 PHE 341 H 0.20 0.22 -0.03 -0.55 8.34 8.18 3k1oA1 PHE 341 HA -0.04 0.12 0.47 -0.75 4.62 4.41 3k1oA1 PHE 341 HB2 0.01 0.02 0.04 -0.04 3.15 3.19 3k1oA1 PHE 341 HB3 0.02 0.06 0.02 -0.04 3.06 3.13 3k1oA1 PHE 341 HD2 0.01 0.02 -0.16 -0.04 7.28 7.11 3k1oA1 PHE 341 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 3k1oA1 PHE 341 HZ 0.29 -0.07 -0.03 -0.04 7.32 7.47 3k1oA1 ALA 342 H 0.08 0.11 -0.38 -0.55 8.40 7.67 3k1oA1 ALA 342 HA -0.15 0.09 0.48 -0.75 4.34 4.00 3k1oA1 ALA 342 HB3 0.06 0.06 0.04 -0.04 1.41 1.52 3k1oA1 GLU 343 H -0.04 0.41 -0.18 -0.55 8.60 8.25 3k1oA1 GLU 343 HA -0.04 -0.01 0.45 -0.75 4.29 3.94 3k1oA1 GLU 343 HB2 -0.05 0.18 0.20 -0.04 2.09 2.38 3k1oA1 GLU 343 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.80 3k1oA1 GLU 343 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 3k1oA1 GLU 343 HG3 -0.02 0.18 0.07 -0.04 2.34 2.53 3k1oA1 ARG 344 H -0.18 0.37 -0.25 -0.55 8.46 7.84 3k1oA1 ARG 344 HA -0.23 -0.01 0.46 -0.75 4.34 3.81 3k1oA1 ARG 344 HB2 -0.40 0.09 0.16 -0.04 1.90 1.71 3k1oA1 ARG 344 HB3 -0.38 0.21 0.11 -0.04 1.80 1.70 3k1oA1 ARG 344 HG2 -0.16 -0.04 0.09 -0.04 1.67 1.51 3k1oA1 ARG 344 HG3 -0.11 0.06 0.09 -0.04 1.67 1.66 3k1oA1 ARG 344 HD2 0.03 -0.12 -0.03 -0.04 3.22 3.05 3k1oA1 ARG 344 HD3 -0.12 0.33 0.05 -0.04 3.22 3.45 3k1oA1 CYS 345 H -0.43 0.40 -0.26 -0.55 8.50 7.66 3k1oA1 CYS 345 HA -0.37 -0.01 0.37 -0.75 4.58 3.82 3k1oA1 CYS 345 HB2 -0.13 0.18 0.19 -0.04 2.97 3.17 3k1oA1 CYS 345 HB3 0.15 -0.03 -0.02 -0.04 2.97 3.03 3k1oA1 VAL 346 H -0.05 0.48 -0.14 -0.55 8.24 7.98 3k1oA1 VAL 346 HA 0.12 0.05 0.44 -0.75 4.13 3.98 3k1oA1 VAL 346 HB 0.03 0.09 0.14 -0.04 2.12 2.34 3k1oA1 VAL 346 HG13 0.11 -0.03 -0.10 -0.04 0.97 0.92 3k1oA1 VAL 346 HG23 0.04 0.08 0.01 -0.04 0.95 1.04 3k1oA1 ARG 347 H -0.06 0.74 -0.01 -0.55 8.46 8.57 3k1oA1 ARG 347 HA 0.05 -0.06 0.39 -0.75 4.34 3.97 3k1oA1 ARG 347 HB2 -0.20 0.14 0.19 -0.04 1.90 1.98 3k1oA1 ARG 347 HB3 -0.33 -0.05 -0.03 -0.04 1.80 1.34 3k1oA1 ARG 347 HG2 -0.07 0.10 0.04 -0.04 1.67 1.70 3k1oA1 ARG 347 HG3 -0.18 -0.02 -0.05 -0.04 1.67 1.37 3k1oA1 ARG 347 HD2 -0.47 -0.03 -0.02 -0.04 3.22 2.66 3k1oA1 ARG 347 HD3 0.12 -0.04 -0.04 -0.04 3.22 3.22 3k1oA1 GLU 348 H -0.22 0.86 -0.06 -0.55 8.60 8.64 3k1oA1 GLU 348 HA -0.21 0.01 0.37 -0.75 4.29 3.70 3k1oA1 GLU 348 HB2 -0.54 0.07 0.02 -0.04 2.09 1.60 3k1oA1 GLU 348 HB3 -0.73 0.07 -0.02 -0.04 1.99 1.27 3k1oA1 GLU 348 HG2 -1.20 -0.20 -0.64 -0.04 2.34 0.26 3k1oA1 GLU 348 HG3 -0.98 -0.01 -0.19 -0.04 2.34 1.12 3k1oA1 SER 349 H 0.12 0.38 -0.49 -0.55 8.46 7.92 3k1oA1 SER 349 HA 0.21 0.03 0.51 -0.75 4.49 4.48 3k1oA1 SER 349 HB2 0.20 0.21 0.24 -0.04 3.95 4.56 3k1oA1 SER 349 HB3 0.27 -0.08 -0.01 -0.04 3.93 4.07 3k1oA1 ILE 350 H 0.11 0.53 -0.00 -0.55 8.25 8.33 3k1oA1 ILE 350 HA 0.01 0.11 0.23 -0.75 4.18 3.78 3k1oA1 ILE 350 HB 0.25 0.05 0.08 -0.04 1.89 2.23 3k1oA1 ILE 350 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 3k1oA1 ILE 350 HG13 0.12 0.27 0.09 -0.04 1.21 1.65 3k1oA1 ILE 350 HG23 -0.15 -0.04 -0.02 -0.04 0.93 0.68 3k1oA1 ILE 350 HD13 0.04 -0.05 -0.09 -0.04 0.88 0.75 3k1oA1 ARG 351 H 0.11 0.51 -0.33 -0.55 8.46 8.21 3k1oA1 ARG 351 HA 0.42 -0.10 0.41 -0.75 4.34 4.31 3k1oA1 ARG 351 HB2 0.06 0.01 0.02 -0.04 1.90 1.95 3k1oA1 ARG 351 HB3 -0.15 0.12 0.10 -0.04 1.80 1.82 3k1oA1 ARG 351 HG2 -0.59 -0.16 -0.01 -0.04 1.67 0.88 3k1oA1 ARG 351 HG3 -0.36 -0.08 -0.08 -0.04 1.67 1.11 3k1oA1 ARG 351 HD2 -0.60 0.08 -0.25 -0.04 3.22 2.41 3k1oA1 ARG 351 HD3 -1.52 -0.05 -0.08 -0.04 3.22 1.53 3k1oA1 ARG 352 H -0.08 0.47 -0.16 -0.55 8.46 8.14 3k1oA1 ARG 352 HA -0.24 0.14 0.33 -0.75 4.34 3.82 3k1oA1 ARG 352 HB2 -0.09 0.01 0.05 -0.04 1.90 1.84 3k1oA1 ARG 352 HB3 -0.07 0.01 0.11 -0.04 1.80 1.80 3k1oA1 ARG 352 HG2 -0.14 -0.07 -0.23 -0.04 1.67 1.19 3k1oA1 ARG 352 HG3 -0.02 0.08 -0.00 -0.04 1.67 1.69 3k1oA1 ARG 352 HD2 0.09 -0.05 -0.17 -0.04 3.22 3.05 3k1oA1 ARG 352 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.01 3k1oA1 ASP 353 H -0.19 0.53 -0.35 -0.55 8.40 7.84 3k1oA1 ASP 353 HA -0.15 0.13 0.67 -0.75 4.63 4.53 3k1oA1 ASP 353 HB2 -1.23 -0.01 0.05 -0.04 2.71 1.48 3k1oA1 ASP 353 HB3 -0.65 -0.08 -0.04 -0.04 2.70 1.89 3k1oA1 PRO 354 HA -0.12 0.05 0.49 -0.51 4.44 4.35 3k1oA1 PRO 354 HB2 -0.21 0.00 -0.19 -0.04 2.28 1.84 3k1oA1 PRO 354 HB3 -0.43 0.04 0.02 -0.04 2.02 1.61 3k1oA1 PRO 354 HG2 -0.10 -0.12 -0.07 -0.04 2.03 1.70 3k1oA1 PRO 354 HG3 -0.32 -0.03 -0.38 -0.04 2.03 1.26 3k1oA1 PRO 354 HD2 -0.04 0.09 -0.13 -0.04 3.68 3.57 3k1oA1 PRO 354 HD3 -0.14 0.45 -0.34 -0.04 3.65 3.58 3k1oA1 PRO 355 HA 0.08 0.46 0.53 -0.51 4.44 4.99 3k1oA1 PRO 355 HB2 -0.01 -0.07 0.12 -0.04 2.28 2.27 3k1oA1 PRO 355 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 3k1oA1 PRO 355 HG2 -0.03 -0.04 0.14 -0.04 2.03 2.06 3k1oA1 PRO 355 HG3 0.08 0.06 0.15 -0.04 2.03 2.28 3k1oA1 PRO 355 HD2 -0.11 0.04 0.27 -0.04 3.68 3.83 3k1oA1 PRO 355 HD3 -0.01 0.29 0.29 -0.04 3.65 4.18 3k1oA1 LEU 356 H -0.06 0.16 -0.08 -0.55 8.37 7.84 3k1oA1 LEU 356 HA 0.03 0.17 0.97 -0.75 4.35 4.77 3k1oA1 LEU 356 HB2 -0.03 0.03 0.18 -0.04 1.64 1.79 3k1oA1 LEU 356 HB3 0.03 0.06 0.07 -0.04 1.64 1.76 3k1oA1 LEU 356 HG 0.02 -0.10 -0.08 -0.04 1.64 1.43 3k1oA1 LEU 356 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 3k1oA1 LEU 356 HD23 0.05 0.03 0.03 -0.04 0.89 0.97 3k1oA1 LEU 357 H 0.05 0.27 0.14 -0.55 8.37 8.29 3k1oA1 LEU 357 HA -0.03 0.05 0.28 -0.75 4.35 3.89 3k1oA1 LEU 357 HB2 0.04 -0.12 0.09 -0.04 1.64 1.61 3k1oA1 LEU 357 HB3 0.07 0.14 0.04 -0.04 1.64 1.84 3k1oA1 LEU 357 HG 0.11 0.12 0.09 -0.04 1.64 1.92 3k1oA1 LEU 357 HD13 0.21 -0.05 -0.17 -0.04 0.93 0.88 3k1oA1 LEU 357 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 3k1oA1 MET 358 H 0.06 0.19 -0.23 -0.55 8.47 7.95 3k1oA1 MET 358 HA 0.00 0.14 0.44 -0.75 4.52 4.35 3k1oA1 MET 358 HB2 0.04 0.00 -0.08 -0.04 2.15 2.07 3k1oA1 MET 358 HB3 0.10 0.14 -0.05 -0.04 2.03 2.19 3k1oA1 MET 358 HG2 0.23 -0.04 -0.23 -0.04 2.63 2.55 3k1oA1 MET 358 HG3 0.15 0.01 -0.43 -0.04 2.56 2.25 3k1oA1 MET 358 HE3 0.16 -0.01 -0.16 -0.04 2.10 2.04 3k1oA1 VAL 359 H 0.01 0.61 0.35 -0.55 8.24 8.65 3k1oA1 VAL 359 HA 0.21 0.15 0.85 -0.75 4.13 4.59 3k1oA1 VAL 359 HB 0.32 0.02 0.08 -0.04 2.12 2.49 3k1oA1 VAL 359 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.91 3k1oA1 VAL 359 HG23 0.19 0.02 -0.01 -0.04 0.95 1.11 3k1oA1 MET 360 H 0.18 0.20 0.19 -0.55 8.47 8.49 3k1oA1 MET 360 HA 0.21 0.25 1.20 -0.75 4.52 5.43 3k1oA1 MET 360 HB2 -0.07 -0.03 -0.10 -0.04 2.15 1.91 3k1oA1 MET 360 HB3 0.04 0.11 -0.05 -0.04 2.03 2.08 3k1oA1 MET 360 HG2 0.17 0.04 -0.24 -0.04 2.63 2.56 3k1oA1 MET 360 HG3 0.12 -0.06 -0.73 -0.04 2.56 1.85 3k1oA1 MET 360 HE3 0.21 -0.02 -0.16 -0.04 2.10 2.09 3k1oA1 ARG 361 H -0.06 0.88 0.34 -0.55 8.46 9.07 3k1oA1 ARG 361 HA -0.29 0.02 0.56 -0.75 4.34 3.88 3k1oA1 ARG 361 HB2 -0.30 -0.03 -0.16 -0.04 1.90 1.37 3k1oA1 ARG 361 HB3 -0.24 -0.12 -0.42 -0.04 1.80 0.98 3k1oA1 ARG 361 HG2 -0.26 0.44 -0.63 -0.04 1.67 1.18 3k1oA1 ARG 361 HG3 -0.56 -0.01 -0.45 -0.04 1.67 0.61 3k1oA1 ARG 361 HD2 -0.34 0.05 -0.29 -0.04 3.22 2.60 3k1oA1 ARG 361 HD3 -0.27 -0.12 -0.28 -0.04 3.22 2.52 3k1oA1 MET 362 H -0.14 0.78 0.44 -0.55 8.47 9.00 3k1oA1 MET 362 HA -0.06 0.21 0.77 -0.75 4.52 4.69 3k1oA1 MET 362 HB2 -0.07 -0.13 0.15 -0.04 2.15 2.06 3k1oA1 MET 362 HB3 -0.04 -0.05 -0.01 -0.04 2.03 1.89 3k1oA1 MET 362 HG2 -0.04 0.04 -0.04 -0.04 2.63 2.55 3k1oA1 MET 362 HG3 -0.03 -0.06 -0.04 -0.04 2.56 2.40 3k1oA1 MET 362 HE3 -0.02 -0.04 -0.26 -0.04 2.10 1.74 3k1oA1 VAL 363 H -0.04 0.68 0.29 -0.55 8.24 8.61 3k1oA1 VAL 363 HA -0.07 0.15 0.75 -0.75 4.13 4.21 3k1oA1 VAL 363 HB -0.03 -0.12 0.29 -0.04 2.12 2.22 3k1oA1 VAL 363 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.60 3k1oA1 VAL 363 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.87 3k1oA1 LYS 364 H -0.05 0.67 0.39 -0.55 8.42 8.87 3k1oA1 LYS 364 HA -0.02 -0.03 0.48 -0.75 4.32 4.00 3k1oA1 LYS 364 HB2 -0.03 0.17 0.23 -0.04 1.87 2.20 3k1oA1 LYS 364 HB3 -0.01 -0.13 0.14 -0.04 1.79 1.75 3k1oA1 LYS 364 HG2 -0.05 0.19 -0.02 -0.04 1.46 1.54 3k1oA1 LYS 364 HG3 -0.03 0.01 -0.09 -0.04 1.46 1.32 3k1oA1 LYS 364 HD2 -0.02 -0.06 -0.24 -0.04 1.69 1.34 3k1oA1 LYS 364 HD3 0.00 -0.12 -0.04 -0.04 1.68 1.48 3k1oA1 LYS 364 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 3k1oA1 LYS 364 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 3k1oA1 ALA 365 H -0.03 0.34 0.05 -0.55 8.40 8.21 3k1oA1 ALA 365 HA -0.01 0.08 0.74 -0.75 4.34 4.40 3k1oA1 ALA 365 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 3k1oA1 GLU 366 H -0.01 0.05 0.11 -0.55 8.60 8.21 3k1oA1 GLU 366 HA -0.01 0.34 0.43 -0.75 4.29 4.30 3k1oA1 GLU 366 HB2 -0.00 -0.11 0.12 -0.04 2.09 2.06 3k1oA1 GLU 366 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 3k1oA1 GLU 366 HG2 0.01 -0.04 -0.36 -0.04 2.34 1.91 3k1oA1 GLU 366 HG3 0.01 0.16 -0.27 -0.04 2.34 2.20 3k1oA1 VAL 367 H -0.01 0.39 0.29 -0.55 8.24 8.37 3k1oA1 VAL 367 HA -0.01 0.11 1.02 -0.75 4.13 4.50 3k1oA1 VAL 367 HB -0.01 0.08 0.05 -0.04 2.12 2.20 3k1oA1 VAL 367 HG13 -0.04 0.08 -0.10 -0.04 0.97 0.87 3k1oA1 VAL 367 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.90 3k1oA1 LYS 368 H 0.01 0.08 0.14 -0.55 8.42 8.10 3k1oA1 LYS 368 HA 0.03 0.16 0.58 -0.75 4.32 4.34 3k1oA1 LYS 368 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 3k1oA1 LYS 368 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 3k1oA1 LYS 368 HG2 0.01 0.09 -0.01 -0.04 1.46 1.51 3k1oA1 LYS 368 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3k1oA1 LYS 368 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 3k1oA1 LYS 368 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 3k1oA1 LYS 368 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 3k1oA1 LYS 368 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3k1oA1 VAL 369 H 0.05 0.71 0.11 -0.55 8.24 8.56 3k1oA1 VAL 369 HA 0.05 0.01 0.53 -0.75 4.13 3.96 3k1oA1 VAL 369 HB 0.09 -0.03 -0.13 -0.04 2.12 2.02 3k1oA1 VAL 369 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.85 3k1oA1 VAL 369 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 3k1oA1 GLY 370 H 0.03 0.10 0.06 -0.55 8.43 8.09 3k1oA1 GLY 370 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 3k1oA1 GLY 370 HA3 -0.03 -0.04 0.46 -0.51 4.01 3.89 3k1oA1 SER 371 H -0.29 0.08 0.22 -0.55 8.46 7.92 3k1oA1 SER 371 HA -0.12 0.15 0.78 -0.75 4.49 4.53 3k1oA1 SER 371 HB2 -0.23 0.03 0.16 -0.04 3.95 3.86 3k1oA1 SER 371 HB3 -0.19 -0.05 0.09 -0.04 3.93 3.74 3k1oA1 TYR 372 H -0.07 0.34 0.06 -0.55 8.29 8.07 3k1oA1 TYR 372 HA 0.01 0.35 0.78 -0.75 4.56 4.95 3k1oA1 TYR 372 HB2 0.01 -0.02 -0.02 -0.04 3.06 2.98 3k1oA1 TYR 372 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 3k1oA1 TYR 372 HD2 0.02 0.04 -0.25 -0.04 7.15 6.92 3k1oA1 TYR 372 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.77 3k1oA1 VAL 373 H 0.16 0.36 0.35 -0.55 8.24 8.56 3k1oA1 VAL 373 HA 0.06 0.13 0.84 -0.75 4.13 4.41 3k1oA1 VAL 373 HB 0.05 0.04 -0.07 -0.04 2.12 2.09 3k1oA1 VAL 373 HG13 0.02 -0.03 -0.36 -0.04 0.97 0.55 3k1oA1 VAL 373 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65 3k1oA1 VAL 374 H 0.03 0.58 0.16 -0.55 8.24 8.46 3k1oA1 VAL 374 HA 0.01 0.16 0.78 -0.75 4.13 4.32 3k1oA1 VAL 374 HB -0.00 -0.03 0.17 -0.04 2.12 2.22 3k1oA1 VAL 374 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 3k1oA1 VAL 374 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3k1oA1 PRO 375 HA 0.00 -0.01 0.39 -0.51 4.44 4.31 3k1oA1 PRO 375 HB2 -0.00 0.06 -0.07 -0.04 2.28 2.23 3k1oA1 PRO 375 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3k1oA1 PRO 375 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 3k1oA1 PRO 375 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 3k1oA1 PRO 375 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 3k1oA1 PRO 375 HD3 0.00 0.36 0.43 -0.04 3.65 4.39 3k1oA1 LYS 376 H -0.00 0.04 0.13 -0.55 8.42 8.03 3k1oA1 LYS 376 HA -0.01 0.21 0.38 -0.75 4.32 4.14 3k1oA1 LYS 376 HB2 -0.01 -0.13 0.01 -0.04 1.87 1.70 3k1oA1 LYS 376 HB3 -0.01 -0.08 0.15 -0.04 1.79 1.81 3k1oA1 LYS 376 HG2 -0.01 -0.02 -0.28 -0.04 1.46 1.11 3k1oA1 LYS 376 HG3 -0.01 0.22 -0.02 -0.04 1.46 1.60 3k1oA1 LYS 376 HD2 -0.01 0.03 0.11 -0.04 1.69 1.78 3k1oA1 LYS 376 HD3 -0.00 -0.10 0.03 -0.04 1.68 1.56 3k1oA1 LYS 376 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.89 3k1oA1 LYS 376 HE3 -0.00 0.10 0.09 -0.04 2.99 3.13 3k1oA1 GLY 377 H -0.02 0.56 0.29 -0.55 8.43 8.71 3k1oA1 GLY 377 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 3k1oA1 GLY 377 HA3 -0.01 0.14 0.82 -0.51 4.01 4.45 3k1oA1 ASP 378 H -0.01 0.34 -0.12 -0.55 8.40 8.07 3k1oA1 ASP 378 HA -0.00 0.14 0.56 -0.75 4.63 4.57 3k1oA1 ASP 378 HB2 -0.01 0.21 0.09 -0.04 2.71 2.95 3k1oA1 ASP 378 HB3 -0.01 -0.07 -0.11 -0.04 2.70 2.46 3k1oA1 ILE 379 H 0.01 0.51 0.30 -0.55 8.25 8.52 3k1oA1 ILE 379 HA -0.01 0.18 1.01 -0.75 4.18 4.60 3k1oA1 ILE 379 HB 0.07 -0.03 0.25 -0.04 1.89 2.14 3k1oA1 ILE 379 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.39 3k1oA1 ILE 379 HG13 0.04 0.03 -0.00 -0.04 1.21 1.24 3k1oA1 ILE 379 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 3k1oA1 ILE 379 HD13 0.12 0.01 0.02 -0.04 0.88 0.99 3k1oA1 ILE 380 H -0.03 0.35 0.14 -0.55 8.25 8.17 3k1oA1 ILE 380 HA 0.02 0.14 0.72 -0.75 4.18 4.30 3k1oA1 ILE 380 HB -0.03 -0.03 0.06 -0.04 1.89 1.84 3k1oA1 ILE 380 HG12 0.25 -0.01 -0.10 -0.04 1.49 1.58 3k1oA1 ILE 380 HG13 0.05 0.02 0.03 -0.04 1.21 1.26 3k1oA1 ILE 380 HG23 -0.19 0.05 -0.07 -0.04 0.93 0.68 3k1oA1 ILE 380 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 3k1oA1 ALA 381 H 0.07 0.67 0.48 -0.55 8.40 9.07 3k1oA1 ALA 381 HA 0.31 0.20 1.04 -0.75 4.34 5.13 3k1oA1 ALA 381 HB3 0.06 -0.01 -0.16 -0.04 1.41 1.25 3k1oA1 CYS 382 H -0.37 0.69 0.35 -0.55 8.50 8.63 3k1oA1 CYS 382 HA -0.34 0.16 0.94 -0.75 4.58 4.59 3k1oA1 CYS 382 HB2 -2.36 -0.02 -0.07 -0.04 2.97 0.48 3k1oA1 CYS 382 HB3 -1.05 -0.02 0.05 -0.04 2.97 1.91 3k1oA1 SER 383 H -0.09 0.24 0.09 -0.55 8.46 8.15 3k1oA1 SER 383 HA -0.04 0.28 1.05 -0.75 4.49 5.02 3k1oA1 SER 383 HB2 0.03 0.05 0.02 -0.04 3.95 4.00 3k1oA1 SER 383 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 3k1oA1 PRO 384 HA -0.19 0.00 0.45 -0.51 4.44 4.20 3k1oA1 PRO 384 HB2 -0.41 0.13 -0.00 -0.04 2.28 1.95 3k1oA1 PRO 384 HB3 -0.63 -0.08 -0.11 -0.04 2.02 1.16 3k1oA1 PRO 384 HG2 -0.14 0.24 0.05 -0.04 2.03 2.14 3k1oA1 PRO 384 HG3 -0.13 0.04 -0.02 -0.04 2.03 1.88 3k1oA1 PRO 384 HD2 -0.07 0.15 -0.39 -0.04 3.68 3.33 3k1oA1 PRO 384 HD3 -0.07 0.25 0.13 -0.04 3.65 3.92 3k1oA1 LEU 385 H -0.12 0.30 -0.08 -0.55 8.37 7.92 3k1oA1 LEU 385 HA -0.05 0.20 0.30 -0.75 4.35 4.04 3k1oA1 LEU 385 HB2 -0.02 0.05 0.10 -0.04 1.64 1.72 3k1oA1 LEU 385 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 3k1oA1 LEU 385 HG -0.06 -0.04 -0.28 -0.04 1.64 1.22 3k1oA1 LEU 385 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 3k1oA1 LEU 385 HD23 -0.11 -0.03 -0.08 -0.04 0.89 0.62 3k1oA1 LEU 386 H 0.02 0.06 -0.31 -0.55 8.37 7.59 3k1oA1 LEU 386 HA 0.08 0.06 0.35 -0.75 4.35 4.09 3k1oA1 LEU 386 HB2 0.06 -0.04 0.06 -0.04 1.64 1.68 3k1oA1 LEU 386 HB3 0.06 0.05 0.15 -0.04 1.64 1.86 3k1oA1 LEU 386 HG 0.11 0.08 -0.18 -0.04 1.64 1.61 3k1oA1 LEU 386 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 3k1oA1 LEU 386 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.94 3k1oA1 SER 387 H 0.12 0.68 0.05 -0.55 8.46 8.76 3k1oA1 SER 387 HA 0.20 -0.02 0.36 -0.75 4.49 4.28 3k1oA1 SER 387 HB2 0.33 0.05 0.14 -0.04 3.95 4.43 3k1oA1 SER 387 HB3 0.43 -0.03 0.05 -0.04 3.93 4.34 3k1oA1 HIS 388 H 0.27 0.77 -0.22 -0.55 8.41 8.68 3k1oA1 HIS 388 HA -0.42 -0.11 0.32 -0.75 4.63 3.67 3k1oA1 HIS 388 HB2 -0.17 0.14 0.08 -0.04 3.26 3.27 3k1oA1 HIS 388 HB3 -0.51 0.15 0.15 -0.04 3.20 2.94 3k1oA1 HIS 388 HD2 -0.06 -0.13 0.07 -0.04 6.97 6.81 3k1oA1 HIS 388 HE1 -1.11 -0.23 0.00 -0.04 7.75 6.37 3k1oA1 HIS 389 H 0.20 0.37 -0.88 -0.55 8.41 7.56 3k1oA1 HIS 389 HA 0.06 0.18 0.81 -0.75 4.63 4.93 3k1oA1 HIS 389 HB2 0.03 0.09 0.07 -0.04 3.26 3.42 3k1oA1 HIS 389 HB3 0.03 -0.19 0.14 -0.04 3.20 3.13 3k1oA1 HIS 389 HD2 0.00 -0.21 -0.08 -0.04 6.97 6.63 3k1oA1 HIS 389 HE1 -0.07 0.30 0.06 -0.04 7.75 7.99 3k1oA1 ASP 390 H 0.22 0.49 0.03 -0.55 8.40 8.59 3k1oA1 ASP 390 HA 0.11 0.03 0.66 -0.75 4.63 4.68 3k1oA1 ASP 390 HB2 0.11 0.13 0.21 -0.04 2.71 3.11 3k1oA1 ASP 390 HB3 0.14 0.13 0.25 -0.04 2.70 3.18 3k1oA1 GLU 391 H 0.07 0.15 0.17 -0.55 8.60 8.43 3k1oA1 GLU 391 HA 0.07 0.17 0.08 -0.75 4.29 3.86 3k1oA1 GLU 391 HB2 0.05 0.07 0.13 -0.04 2.09 2.29 3k1oA1 GLU 391 HB3 0.04 -0.06 0.10 -0.04 1.99 2.02 3k1oA1 GLU 391 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 3k1oA1 GLU 391 HG3 0.02 0.02 -0.21 -0.04 2.34 2.14 3k1oA1 GLU 392 H 0.02 0.01 -0.24 -0.55 8.60 7.84 3k1oA1 GLU 392 HA -0.01 0.12 0.40 -0.75 4.29 4.05 3k1oA1 GLU 392 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 3k1oA1 GLU 392 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 3k1oA1 GLU 392 HG2 -0.04 0.08 -0.24 -0.04 2.34 2.11 3k1oA1 GLU 392 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 3k1oA1 ALA 393 H -0.08 0.04 -0.18 -0.55 8.40 7.64 3k1oA1 ALA 393 HA -0.35 -0.08 0.26 -0.75 4.34 3.42 3k1oA1 ALA 393 HB3 -0.38 0.01 0.05 -0.04 1.41 1.05 3k1oA1 PHE 394 H 0.03 0.49 -0.43 -0.55 8.34 7.87 3k1oA1 PHE 394 HA -0.06 0.14 0.74 -0.75 4.62 4.69 3k1oA1 PHE 394 HB2 -0.08 0.06 -0.08 -0.04 3.15 3.01 3k1oA1 PHE 394 HB3 -0.09 0.08 -0.06 -0.04 3.06 2.94 3k1oA1 PHE 394 HD2 -0.08 0.07 -0.16 -0.04 7.28 7.08 3k1oA1 PHE 394 HE2 -0.09 -0.02 -0.23 -0.04 7.38 6.99 3k1oA1 PHE 394 HZ -0.09 -0.18 -0.22 -0.04 7.32 6.79 3k1oA1 PRO 395 HA 0.04 0.01 0.45 -0.51 4.44 4.43 3k1oA1 PRO 395 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.17 3k1oA1 PRO 395 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 3k1oA1 PRO 395 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 3k1oA1 PRO 395 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 3k1oA1 PRO 395 HD2 -0.05 0.12 -0.03 -0.04 3.68 3.68 3k1oA1 PRO 395 HD3 -0.05 0.31 -0.09 -0.04 3.65 3.78 3k1oA1 ASN 396 H 0.05 0.02 0.19 -0.55 8.53 8.24 3k1oA1 ASN 396 HA 0.05 -0.07 0.38 -0.75 4.76 4.37 3k1oA1 ASN 396 HB2 0.04 -0.08 -0.23 -0.04 2.88 2.58 3k1oA1 ASN 396 HB3 0.04 0.20 0.18 -0.04 2.79 3.17 3k1oA1 ASN 396 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 3k1oA1 ASN 396 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 3k1oA1 PRO 397 HA -0.03 0.20 0.18 -0.51 4.44 4.28 3k1oA1 PRO 397 HB2 0.33 -0.06 0.02 -0.04 2.28 2.53 3k1oA1 PRO 397 HB3 -0.06 0.15 0.18 -0.04 2.02 2.24 3k1oA1 PRO 397 HG2 0.14 0.05 0.04 -0.04 2.03 2.22 3k1oA1 PRO 397 HG3 0.11 0.15 -0.22 -0.04 2.03 2.03 3k1oA1 PRO 397 HD2 0.09 -0.02 0.13 -0.04 3.68 3.83 3k1oA1 PRO 397 HD3 0.07 -0.13 0.21 -0.04 3.65 3.77 3k1oA1 ARG 398 H 0.09 -0.03 -0.29 -0.55 8.46 7.68 3k1oA1 ARG 398 HA 0.13 0.19 0.36 -0.75 4.34 4.26 3k1oA1 ARG 398 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 3k1oA1 ARG 398 HB3 0.07 -0.05 -0.04 -0.04 1.80 1.75 3k1oA1 ARG 398 HG2 0.06 -0.07 0.01 -0.04 1.67 1.63 3k1oA1 ARG 398 HG3 0.07 -0.02 0.07 -0.04 1.67 1.75 3k1oA1 ARG 398 HD2 0.21 0.17 0.01 -0.04 3.22 3.57 3k1oA1 ARG 398 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.20 3k1oA1 LEU 399 H 0.05 0.45 -0.33 -0.55 8.37 7.99 3k1oA1 LEU 399 HA 0.11 -0.04 0.53 -0.75 4.35 4.19 3k1oA1 LEU 399 HB2 0.07 -0.12 0.06 -0.04 1.64 1.60 3k1oA1 LEU 399 HB3 0.05 0.22 0.11 -0.04 1.64 1.97 3k1oA1 LEU 399 HG 0.11 -0.07 -0.05 -0.04 1.64 1.59 3k1oA1 LEU 399 HD13 0.11 -0.01 -0.39 -0.04 0.93 0.59 3k1oA1 LEU 399 HD23 0.20 -0.03 -0.02 -0.04 0.89 1.00 3k1oA1 TRP 400 H 0.24 0.09 0.14 -0.55 7.97 7.89 3k1oA1 TRP 400 HA -0.27 0.17 0.58 -0.75 4.62 4.35 3k1oA1 TRP 400 HB2 -0.27 0.06 0.10 -0.04 3.23 3.08 3k1oA1 TRP 400 HB3 -0.13 -0.07 0.19 -0.04 3.23 3.18 3k1oA1 TRP 400 HD1 -0.66 0.14 -0.13 -0.04 7.22 6.52 3k1oA1 TRP 400 HE1 -0.39 0.03 -0.27 -0.04 10.20 9.54 3k1oA1 TRP 400 HE3 -0.07 -0.02 -0.02 -0.04 7.59 7.44 3k1oA1 TRP 400 HZ2 -0.16 0.05 0.01 -0.04 7.44 7.29 3k1oA1 TRP 400 HZ3 0.28 -0.03 -0.07 -0.04 7.13 7.27 3k1oA1 TRP 400 HH2 -0.06 -0.01 -0.06 -0.04 7.19 7.02 3k1oA1 ASP 401 H -0.48 0.38 0.08 -0.55 8.40 7.82 3k1oA1 ASP 401 HA -1.00 0.18 0.87 -0.75 4.63 3.92 3k1oA1 ASP 401 HB2 -0.08 0.06 -0.20 -0.04 2.71 2.45 3k1oA1 ASP 401 HB3 -0.20 0.07 0.10 -0.04 2.70 2.63 3k1oA1 PRO 402 HA -0.81 0.15 0.31 -0.51 4.44 3.58 3k1oA1 PRO 402 HB2 -0.69 0.02 -0.10 -0.04 2.28 1.47 3k1oA1 PRO 402 HB3 -1.00 0.02 -0.15 -0.04 2.02 0.85 3k1oA1 PRO 402 HG2 -1.81 0.01 -0.01 -0.04 2.03 0.19 3k1oA1 PRO 402 HG3 -2.60 0.08 -0.07 -0.04 2.03 -0.60 3k1oA1 PRO 402 HD2 -2.35 0.04 0.14 -0.04 3.68 1.47 3k1oA1 PRO 402 HD3 -2.56 0.31 -0.01 -0.04 3.65 1.35 3k1oA1 GLU 403 H -0.35 0.05 -0.31 -0.55 8.60 7.44 3k1oA1 GLU 403 HA -0.08 0.17 0.63 -0.75 4.29 4.26 3k1oA1 GLU 403 HB2 0.08 -0.02 -0.02 -0.04 2.09 2.08 3k1oA1 GLU 403 HB3 0.04 -0.00 0.07 -0.04 1.99 2.06 3k1oA1 GLU 403 HG2 0.13 0.03 -0.05 -0.04 2.34 2.41 3k1oA1 GLU 403 HG3 0.20 -0.05 -0.10 -0.04 2.34 2.35 3k1oA1 ARG 404 H -0.22 0.25 -0.41 -0.55 8.46 7.53 3k1oA1 ARG 404 HA -0.05 0.02 0.47 -0.75 4.34 4.03 3k1oA1 ARG 404 HB2 -0.02 0.02 0.07 -0.04 1.90 1.92 3k1oA1 ARG 404 HB3 -0.10 -0.05 0.07 -0.04 1.80 1.67 3k1oA1 ARG 404 HG2 -0.21 0.33 0.06 -0.04 1.67 1.80 3k1oA1 ARG 404 HG3 -0.06 -0.10 -0.48 -0.04 1.67 0.99 3k1oA1 ARG 404 HD2 0.04 -0.07 -0.13 -0.04 3.22 3.02 3k1oA1 ARG 404 HD3 0.16 0.01 -0.12 -0.04 3.22 3.23 3k1oA1 ASP 405 H -0.04 0.25 0.16 -0.55 8.40 8.22 3k1oA1 ASP 405 HA -0.05 0.11 0.62 -0.75 4.63 4.56 3k1oA1 ASP 405 HB2 -0.05 -0.02 -0.02 -0.04 2.71 2.57 3k1oA1 ASP 405 HB3 -0.06 -0.04 0.03 -0.04 2.70 2.59 3k1oA1 GLU 406 H -0.05 0.06 0.09 -0.55 8.60 8.15 3k1oA1 GLU 406 HA -0.62 0.27 0.49 -0.75 4.29 3.68 3k1oA1 GLU 406 HB2 -0.34 0.03 0.09 -0.04 2.09 1.83 3k1oA1 GLU 406 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.07 3k1oA1 GLU 406 HG2 -0.06 0.02 0.10 -0.04 2.34 2.36 3k1oA1 GLU 406 HG3 -0.10 -0.03 -0.22 -0.04 2.34 1.96 3k1oA1 LYS 407 H -0.46 0.88 0.45 -0.55 8.42 8.74 3k1oA1 LYS 407 HA -0.13 0.09 0.70 -0.75 4.32 4.23 3k1oA1 LYS 407 HB2 -0.18 0.29 0.23 -0.04 1.87 2.17 3k1oA1 LYS 407 HB3 -0.10 -0.13 0.20 -0.04 1.79 1.71 3k1oA1 LYS 407 HG2 -0.14 0.18 0.11 -0.04 1.46 1.56 3k1oA1 LYS 407 HG3 -0.08 -0.06 0.08 -0.04 1.46 1.36 3k1oA1 LYS 407 HD2 -0.06 -0.10 0.03 -0.04 1.69 1.51 3k1oA1 LYS 407 HD3 -0.10 0.05 -0.25 -0.04 1.68 1.34 3k1oA1 LYS 407 HE2 -0.05 0.08 0.05 -0.04 2.99 3.03 3k1oA1 LYS 407 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 3k1oA1 VAL 408 H -0.31 0.12 -0.26 -0.55 8.24 7.23 3k1oA1 VAL 408 HA -0.13 0.14 0.56 -0.75 4.13 3.95 3k1oA1 VAL 408 HB -0.30 -0.07 0.03 -0.04 2.12 1.74 3k1oA1 VAL 408 HG13 -0.45 0.01 -0.22 -0.04 0.97 0.28 3k1oA1 VAL 408 HG23 -0.23 0.01 -0.26 -0.04 0.95 0.43 3k1oA1 ASP 409 H -0.06 0.16 -0.00 -0.55 8.40 7.96 3k1oA1 ASP 409 HA -0.03 0.02 0.40 -0.75 4.63 4.27 3k1oA1 ASP 409 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 3k1oA1 ASP 409 HB3 0.01 0.03 0.00 -0.04 2.70 2.70 3k1oA1 GLY 410 H 0.05 0.13 0.18 -0.55 8.43 8.24 3k1oA1 GLY 410 HA2 0.11 0.04 0.30 -0.51 4.01 3.95 3k1oA1 GLY 410 HA3 0.13 0.11 0.54 -0.51 4.01 4.27 3k1oA1 ALA 411 H 0.02 0.44 -0.23 -0.55 8.40 8.08 3k1oA1 ALA 411 HA 0.24 0.00 0.24 -0.75 4.34 4.07 3k1oA1 ALA 411 HB3 -0.09 -0.02 0.04 -0.04 1.41 1.30 3k1oA1 PHE 412 H 0.31 -0.01 -0.12 -0.55 8.34 7.97 3k1oA1 PHE 412 HA -0.31 0.12 0.50 -0.75 4.62 4.18 3k1oA1 PHE 412 HB2 0.08 0.05 0.05 -0.04 3.15 3.29 3k1oA1 PHE 412 HB3 0.04 -0.05 0.08 -0.04 3.06 3.09 3k1oA1 PHE 412 HD2 -0.14 0.07 -0.14 -0.04 7.28 7.03 3k1oA1 PHE 412 HE2 0.13 0.08 -0.11 -0.04 7.38 7.44 3k1oA1 PHE 412 HZ 0.09 0.04 -0.06 -0.04 7.32 7.35 3k1oA1 ILE 413 H -0.03 0.21 0.12 -0.55 8.25 8.00 3k1oA1 ILE 413 HA -0.17 0.24 0.68 -0.75 4.18 4.18 3k1oA1 ILE 413 HB -0.21 -0.12 0.10 -0.04 1.89 1.62 3k1oA1 ILE 413 HG12 0.02 0.26 -0.04 -0.04 1.49 1.69 3k1oA1 ILE 413 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.04 3k1oA1 ILE 413 HG23 -0.27 0.05 -0.30 -0.04 0.93 0.37 3k1oA1 ILE 413 HD13 -0.21 -0.01 -0.24 -0.04 0.88 0.38 3k1oA1 GLY 414 H -1.68 0.13 -0.04 -0.55 8.43 6.29 3k1oA1 GLY 414 HA2 -0.42 0.15 0.42 -0.51 4.01 3.64 3k1oA1 GLY 414 HA3 -0.55 0.07 0.26 -0.51 4.01 3.27 3k1oA1 PHE 415 H 0.11 0.10 -0.32 -0.55 8.34 7.68 3k1oA1 PHE 415 HA 0.04 0.18 0.79 -0.75 4.62 4.88 3k1oA1 PHE 415 HB2 0.12 0.06 0.01 -0.04 3.15 3.30 3k1oA1 PHE 415 HB3 0.07 -0.09 0.17 -0.04 3.06 3.17 3k1oA1 PHE 415 HD2 0.21 -0.03 -0.06 -0.04 7.28 7.36 3k1oA1 PHE 415 HE2 0.13 0.01 -0.11 -0.04 7.38 7.37 3k1oA1 PHE 415 HZ 0.10 0.01 -0.08 -0.04 7.32 7.31 3k1oA1 GLY 416 H -0.08 0.56 -0.52 -0.55 8.43 7.85 3k1oA1 GLY 416 HA2 -0.23 0.09 0.26 -0.51 4.01 3.62 3k1oA1 GLY 416 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 3k1oA1 ALA 417 H -0.39 0.29 0.07 -0.55 8.40 7.82 3k1oA1 ALA 417 HA -0.14 0.13 0.52 -0.75 4.34 4.09 3k1oA1 ALA 417 HB3 -0.60 0.02 -0.14 -0.04 1.41 0.65 3k1oA1 GLY 418 H -0.00 0.12 0.09 -0.55 8.43 8.09 3k1oA1 GLY 418 HA2 0.09 0.01 0.29 -0.51 4.01 3.89 3k1oA1 GLY 418 HA3 0.19 0.33 0.46 -0.51 4.01 4.48 3k1oA1 VAL 419 H 0.09 0.39 0.26 -0.55 8.24 8.44 3k1oA1 VAL 419 HA -0.04 0.10 0.61 -0.75 4.13 4.06 3k1oA1 VAL 419 HB -0.26 -0.05 0.06 -0.04 2.12 1.83 3k1oA1 VAL 419 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.93 3k1oA1 VAL 419 HG23 -0.05 0.03 0.09 -0.04 0.95 0.98 3k1oA1 HIS 420 H 0.21 0.25 -0.06 -0.55 8.41 8.26 3k1oA1 HIS 420 HA 0.14 0.18 0.73 -0.75 4.63 4.92 3k1oA1 HIS 420 HB2 0.27 0.06 0.07 -0.04 3.26 3.62 3k1oA1 HIS 420 HB3 0.24 -0.03 0.13 -0.04 3.20 3.50 3k1oA1 HIS 420 HD2 0.12 0.12 -0.00 -0.04 6.97 7.17 3k1oA1 HIS 420 HE1 0.24 -0.10 -0.00 -0.04 7.75 7.85 3k1oA1 LYS 421 H 0.09 0.18 -0.76 -0.55 8.42 7.37 3k1oA1 LYS 421 HA 0.09 0.03 0.24 -0.75 4.32 3.93 3k1oA1 LYS 421 HB2 0.04 0.05 -0.14 -0.04 1.87 1.79 3k1oA1 LYS 421 HB3 0.01 -0.20 -0.18 -0.04 1.79 1.39 3k1oA1 LYS 421 HG2 0.04 0.06 -0.17 -0.04 1.46 1.34 3k1oA1 LYS 421 HG3 0.03 -0.01 -0.11 -0.04 1.46 1.33 3k1oA1 LYS 421 HD2 0.01 -0.13 -0.01 -0.04 1.69 1.53 3k1oA1 LYS 421 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3k1oA1 LYS 421 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 3k1oA1 LYS 421 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 3k1oA1 CYS 422 H 0.18 0.75 0.23 -0.55 8.50 9.11 3k1oA1 CYS 422 HA 0.17 0.00 0.31 -0.75 4.58 4.31 3k1oA1 CYS 422 HB2 0.35 0.13 0.15 -0.04 2.97 3.56 3k1oA1 CYS 422 HB3 0.34 -0.04 0.09 -0.04 2.97 3.32 3k1oA1 ILE 423 H 0.11 0.07 0.19 -0.55 8.25 8.07 3k1oA1 ILE 423 HA 0.04 0.27 0.81 -0.75 4.18 4.55 3k1oA1 ILE 423 HB 0.06 -0.04 0.08 -0.04 1.89 1.94 3k1oA1 ILE 423 HG12 0.03 0.05 -0.02 -0.04 1.49 1.51 3k1oA1 ILE 423 HG13 0.06 0.11 -0.10 -0.04 1.21 1.24 3k1oA1 ILE 423 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.88 3k1oA1 ILE 423 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3k1oA1 GLY 424 H 0.13 0.08 0.04 -0.55 8.43 8.14 3k1oA1 GLY 424 HA2 0.15 0.17 0.60 -0.51 4.01 4.42 3k1oA1 GLY 424 HA3 0.16 0.09 0.31 -0.51 4.01 4.06 3k1oA1 GLN 425 H -0.00 0.22 -0.68 -0.55 8.47 7.46 3k1oA1 GLN 425 HA -0.39 0.07 0.25 -0.75 4.36 3.54 3k1oA1 GLN 425 HB2 -0.59 0.07 -0.05 -0.04 2.15 1.54 3k1oA1 GLN 425 HB3 -0.25 0.02 -0.00 -0.04 2.02 1.75 3k1oA1 GLN 425 HG2 -0.45 -0.01 -0.30 -0.04 2.40 1.60 3k1oA1 GLN 425 HG3 -1.97 -0.02 -0.07 -0.04 2.39 0.30 3k1oA1 GLN 425 HE21 -0.08 0.03 -0.06 -0.04 6.97 6.82 3k1oA1 GLN 425 HE22 -0.20 -0.02 -0.09 -0.04 7.69 7.34 3k1oA1 LYS 426 H 0.02 0.22 -0.11 -0.55 8.42 7.99 3k1oA1 LYS 426 HA 0.06 0.08 0.29 -0.75 4.32 3.99 3k1oA1 LYS 426 HB2 0.20 0.03 0.07 -0.04 1.87 2.12 3k1oA1 LYS 426 HB3 0.20 0.01 -0.00 -0.04 1.79 1.95 3k1oA1 LYS 426 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3k1oA1 LYS 426 HG3 -0.03 0.07 0.02 -0.04 1.46 1.48 3k1oA1 LYS 426 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3k1oA1 LYS 426 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.53 3k1oA1 LYS 426 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 3k1oA1 LYS 426 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 3k1oA1 PHE 427 H 0.40 0.09 -0.41 -0.55 8.34 7.86 3k1oA1 PHE 427 HA -0.02 0.02 0.41 -0.75 4.62 4.28 3k1oA1 PHE 427 HB2 0.22 -0.00 0.07 -0.04 3.15 3.40 3k1oA1 PHE 427 HB3 0.08 0.06 0.11 -0.04 3.06 3.26 3k1oA1 PHE 427 HD2 -0.20 -0.01 -0.07 -0.04 7.28 6.95 3k1oA1 PHE 427 HE2 -0.58 0.01 -0.06 -0.04 7.38 6.71 3k1oA1 PHE 427 HZ -0.36 0.03 -0.03 -0.04 7.32 6.92 3k1oA1 ALA 428 H 0.25 0.86 0.05 -0.55 8.40 9.02 3k1oA1 ALA 428 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 3k1oA1 ALA 428 HB3 0.23 0.00 0.07 -0.04 1.41 1.67 3k1oA1 LEU 429 H 0.05 0.67 -0.14 -0.55 8.37 8.40 3k1oA1 LEU 429 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 3k1oA1 LEU 429 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 3k1oA1 LEU 429 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 3k1oA1 LEU 429 HG -0.05 0.19 -0.01 -0.04 1.64 1.73 3k1oA1 LEU 429 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 3k1oA1 LEU 429 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 3k1oA1 LEU 430 H -0.00 0.60 -0.06 -0.55 8.37 8.37 3k1oA1 LEU 430 HA -0.03 0.01 0.40 -0.75 4.35 3.97 3k1oA1 LEU 430 HB2 0.11 0.04 0.14 -0.04 1.64 1.88 3k1oA1 LEU 430 HB3 -0.26 0.12 0.19 -0.04 1.64 1.65 3k1oA1 LEU 430 HG -0.10 -0.02 -0.22 -0.04 1.64 1.26 3k1oA1 LEU 430 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.95 3k1oA1 LEU 430 HD23 -0.24 -0.03 -0.04 -0.04 0.89 0.54 3k1oA1 GLN 431 H -0.37 0.80 -0.17 -0.55 8.47 8.19 3k1oA1 GLN 431 HA -0.31 -0.04 0.27 -0.75 4.36 3.52 3k1oA1 GLN 431 HB2 -0.94 0.00 0.01 -0.04 2.15 1.17 3k1oA1 GLN 431 HB3 -0.30 0.12 0.13 -0.04 2.02 1.92 3k1oA1 GLN 431 HG2 -0.21 -0.02 -0.15 -0.04 2.40 1.98 3k1oA1 GLN 431 HG3 -0.36 -0.04 -0.06 -0.04 2.39 1.90 3k1oA1 GLN 431 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 3k1oA1 GLN 431 HE22 -0.15 0.06 -0.02 -0.04 7.69 7.54 3k1oA1 VAL 432 H -0.09 0.72 -0.02 -0.55 8.24 8.30 3k1oA1 VAL 432 HA -0.05 0.01 0.44 -0.75 4.13 3.78 3k1oA1 VAL 432 HB 0.02 0.04 0.13 -0.04 2.12 2.27 3k1oA1 VAL 432 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 3k1oA1 VAL 432 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 3k1oA1 LYS 433 H -0.02 0.76 0.06 -0.55 8.42 8.67 3k1oA1 LYS 433 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 3k1oA1 LYS 433 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 3k1oA1 LYS 433 HB3 0.01 -0.04 0.01 -0.04 1.79 1.74 3k1oA1 LYS 433 HG2 0.01 -0.09 -0.10 -0.04 1.46 1.23 3k1oA1 LYS 433 HG3 0.00 0.20 0.15 -0.04 1.46 1.77 3k1oA1 LYS 433 HD2 -0.00 -0.12 -0.08 -0.04 1.69 1.45 3k1oA1 LYS 433 HD3 -0.01 -0.02 -0.24 -0.04 1.68 1.36 3k1oA1 LYS 433 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 3k1oA1 LYS 433 HE3 -0.00 -0.11 0.03 -0.04 2.99 2.86 3k1oA1 THR 434 H -0.04 0.61 -0.26 -0.55 8.28 8.04 3k1oA1 THR 434 HA 0.00 0.00 0.33 -0.75 4.39 3.97 3k1oA1 THR 434 HB -0.07 0.14 0.05 -0.04 4.32 4.40 3k1oA1 THR 434 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 3k1oA1 ILE 435 H -0.03 0.44 -0.24 -0.55 8.25 7.86 3k1oA1 ILE 435 HA -0.01 -0.01 0.43 -0.75 4.18 3.83 3k1oA1 ILE 435 HB -0.03 0.16 0.21 -0.04 1.89 2.18 3k1oA1 ILE 435 HG12 -0.09 -0.08 0.00 -0.04 1.49 1.28 3k1oA1 ILE 435 HG13 -0.09 0.43 0.15 -0.04 1.21 1.66 3k1oA1 ILE 435 HG23 -0.06 -0.03 -0.13 -0.04 0.93 0.67 3k1oA1 ILE 435 HD13 -0.13 -0.04 -0.09 -0.04 0.88 0.58 3k1oA1 LEU 436 H 0.06 0.63 -0.05 -0.55 8.37 8.46 3k1oA1 LEU 436 HA 0.21 -0.03 0.39 -0.75 4.35 4.17 3k1oA1 LEU 436 HB2 0.12 0.16 0.12 -0.04 1.64 2.00 3k1oA1 LEU 436 HB3 0.22 -0.03 -0.02 -0.04 1.64 1.77 3k1oA1 LEU 436 HG 0.08 0.15 -0.05 -0.04 1.64 1.78 3k1oA1 LEU 436 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 3k1oA1 LEU 436 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 3k1oA1 ALA 437 H 0.11 0.53 -0.22 -0.55 8.40 8.27 3k1oA1 ALA 437 HA 0.19 0.01 0.32 -0.75 4.34 4.10 3k1oA1 ALA 437 HB3 0.14 0.02 0.06 -0.04 1.41 1.60 3k1oA1 THR 438 H 0.10 0.48 -0.17 -0.55 8.28 8.15 3k1oA1 THR 438 HA 0.13 0.09 0.49 -0.75 4.39 4.34 3k1oA1 THR 438 HB 0.06 0.02 0.08 -0.04 4.32 4.44 3k1oA1 THR 438 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 3k1oA1 ALA 439 H 0.16 0.58 -0.13 -0.55 8.40 8.47 3k1oA1 ALA 439 HA 0.35 0.03 0.46 -0.75 4.34 4.42 3k1oA1 ALA 439 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 3k1oA1 PHE 440 H 0.36 0.62 0.05 -0.55 8.34 8.81 3k1oA1 PHE 440 HA 0.40 0.25 0.49 -0.75 4.62 5.01 3k1oA1 PHE 440 HB2 0.06 0.13 0.08 -0.04 3.15 3.38 3k1oA1 PHE 440 HB3 -0.07 -0.04 0.08 -0.04 3.06 2.99 3k1oA1 PHE 440 HD2 0.22 0.07 0.07 -0.04 7.28 7.60 3k1oA1 PHE 440 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 3k1oA1 PHE 440 HZ 0.02 0.09 -0.05 -0.04 7.32 7.35 3k1oA1 ARG 441 H 0.27 0.15 -0.68 -0.55 8.46 7.65 3k1oA1 ARG 441 HA 0.26 0.06 0.56 -0.75 4.34 4.46 3k1oA1 ARG 441 HB2 0.18 0.10 0.09 -0.04 1.90 2.23 3k1oA1 ARG 441 HB3 0.17 0.04 0.09 -0.04 1.80 2.06 3k1oA1 ARG 441 HG2 0.11 -0.05 -0.24 -0.04 1.67 1.45 3k1oA1 ARG 441 HG3 0.14 -0.02 -0.01 -0.04 1.67 1.75 3k1oA1 ARG 441 HD2 0.14 0.05 -0.07 -0.04 3.22 3.30 3k1oA1 ARG 441 HD3 0.11 -0.04 -0.05 -0.04 3.22 3.20 3k1oA1 GLU 442 H 0.22 0.22 -0.15 -0.55 8.60 8.34 3k1oA1 GLU 442 HA -0.02 0.14 0.82 -0.75 4.29 4.48 3k1oA1 GLU 442 HB2 0.09 0.09 0.08 -0.04 2.09 2.31 3k1oA1 GLU 442 HB3 -0.21 -0.07 0.09 -0.04 1.99 1.75 3k1oA1 GLU 442 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 3k1oA1 GLU 442 HG3 0.09 -0.02 -0.21 -0.04 2.34 2.16 3k1oA1 TYR 443 H 0.25 0.42 0.09 -0.55 8.29 8.50 3k1oA1 TYR 443 HA -0.06 0.21 0.90 -0.75 4.56 4.85 3k1oA1 TYR 443 HB2 -0.15 0.08 -0.00 -0.04 3.06 2.95 3k1oA1 TYR 443 HB3 -0.68 -0.04 -0.08 -0.04 2.98 2.14 3k1oA1 TYR 443 HD2 0.15 0.01 -0.15 -0.04 7.15 7.12 3k1oA1 TYR 443 HE2 0.10 0.11 -0.08 -0.04 6.85 6.95 3k1oA1 ASP 444 H -0.10 0.64 0.28 -0.55 8.40 8.67 3k1oA1 ASP 444 HA 0.12 0.17 0.85 -0.75 4.63 5.02 3k1oA1 ASP 444 HB2 -0.00 0.10 0.14 -0.04 2.71 2.90 3k1oA1 ASP 444 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 3k1oA1 PHE 445 H 0.29 0.20 0.17 -0.55 8.34 8.45 3k1oA1 PHE 445 HA -0.02 0.30 1.06 -0.75 4.62 5.20 3k1oA1 PHE 445 HB2 0.04 0.04 -0.03 -0.04 3.15 3.16 3k1oA1 PHE 445 HB3 -0.07 -0.09 -0.03 -0.04 3.06 2.83 3k1oA1 PHE 445 HD2 -0.39 0.00 -0.20 -0.04 7.28 6.64 3k1oA1 PHE 445 HE2 -0.75 0.02 -0.32 -0.04 7.38 6.29 3k1oA1 PHE 445 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.14 3k1oA1 GLN 446 H 0.12 0.16 0.15 -0.55 8.47 8.36 3k1oA1 GLN 446 HA 0.05 0.18 0.77 -0.75 4.36 4.62 3k1oA1 GLN 446 HB2 0.01 0.09 -0.21 -0.04 2.15 2.00 3k1oA1 GLN 446 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 3k1oA1 GLN 446 HG2 -0.03 0.04 -0.32 -0.04 2.40 2.05 3k1oA1 GLN 446 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 3k1oA1 GLN 446 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 3k1oA1 GLN 446 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.64 3k1oA1 LEU 447 H -0.02 0.26 0.09 -0.55 8.37 8.16 3k1oA1 LEU 447 HA -0.03 0.02 0.68 -0.75 4.35 4.26 3k1oA1 LEU 447 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.62 3k1oA1 LEU 447 HB3 -0.09 0.12 0.10 -0.04 1.64 1.73 3k1oA1 LEU 447 HG -0.05 -0.07 0.03 -0.04 1.64 1.52 3k1oA1 LEU 447 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 3k1oA1 LEU 447 HD23 -0.03 0.11 -0.09 -0.04 0.89 0.84 3k1oA1 LEU 448 H -0.04 0.33 0.32 -0.55 8.37 8.43 3k1oA1 LEU 448 HA -0.04 0.04 0.32 -0.75 4.35 3.92 3k1oA1 LEU 448 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 3k1oA1 LEU 448 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3k1oA1 LEU 448 HG -0.05 0.09 -0.05 -0.04 1.64 1.58 3k1oA1 LEU 448 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.63 3k1oA1 LEU 448 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 3k1oA1 ARG 449 H -0.03 0.08 -0.03 -0.55 8.46 7.93 3k1oA1 ARG 449 HA -0.01 -0.01 0.46 -0.75 4.34 4.02 3k1oA1 ARG 449 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.91 3k1oA1 ARG 449 HB3 -0.01 0.13 0.05 -0.04 1.80 1.93 3k1oA1 ARG 449 HG2 0.02 -0.05 -0.14 -0.04 1.67 1.46 3k1oA1 ARG 449 HG3 0.00 -0.08 0.09 -0.04 1.67 1.63 3k1oA1 ARG 449 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 3k1oA1 ARG 449 HD3 0.00 0.09 -0.11 -0.04 3.22 3.17 3k1oA1 ASP 450 H 0.01 0.01 0.15 -0.55 8.40 8.02 3k1oA1 ASP 450 HA -0.00 0.10 0.37 -0.75 4.63 4.34 3k1oA1 ASP 450 HB2 0.03 -0.12 0.19 -0.04 2.71 2.77 3k1oA1 ASP 450 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 3k1oA1 GLU 451 H 0.06 -0.04 -0.05 -0.55 8.60 8.03 3k1oA1 GLU 451 HA 0.29 0.18 0.65 -0.75 4.29 4.66 3k1oA1 GLU 451 HB2 0.08 -0.09 0.04 -0.04 2.09 2.08 3k1oA1 GLU 451 HB3 0.08 0.10 -0.04 -0.04 1.99 2.08 3k1oA1 GLU 451 HG2 0.06 0.02 0.03 -0.04 2.34 2.42 3k1oA1 GLU 451 HG3 0.07 -0.13 0.15 -0.04 2.34 2.39 3k1oA1 VAL 452 H 0.10 0.09 0.11 -0.55 8.24 7.99 3k1oA1 VAL 452 HA 0.09 0.14 0.55 -0.75 4.13 4.15 3k1oA1 VAL 452 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 3k1oA1 VAL 452 HG13 0.11 0.05 -0.12 -0.04 0.97 0.97 3k1oA1 VAL 452 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 3k1oA1 PRO 453 HA 0.01 -0.05 0.32 -0.51 4.44 4.21 3k1oA1 PRO 453 HB2 -0.26 0.06 -0.06 -0.04 2.28 1.98 3k1oA1 PRO 453 HB3 -0.16 -0.23 0.05 -0.04 2.02 1.64 3k1oA1 PRO 453 HG2 -0.26 0.00 -0.01 -0.04 2.03 1.72 3k1oA1 PRO 453 HG3 -0.12 0.10 -0.06 -0.04 2.03 1.91 3k1oA1 PRO 453 HD2 -0.02 0.10 0.14 -0.04 3.68 3.86 3k1oA1 PRO 453 HD3 -0.02 0.27 0.20 -0.04 3.65 4.06 3k1oA1 ASP 454 H 0.03 -0.01 0.17 -0.55 8.40 8.04 3k1oA1 ASP 454 HA 0.11 0.24 0.73 -0.75 4.63 4.97 3k1oA1 ASP 454 HB2 -0.00 -0.10 0.09 -0.04 2.71 2.66 3k1oA1 ASP 454 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 3k1oA1 PRO 455 HA 0.17 0.04 0.33 -0.51 4.44 4.47 3k1oA1 PRO 455 HB2 -1.03 -0.04 -0.06 -0.04 2.28 1.12 3k1oA1 PRO 455 HB3 -0.21 0.11 -0.09 -0.04 2.02 1.79 3k1oA1 PRO 455 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 3k1oA1 PRO 455 HG3 -0.06 0.11 -0.01 -0.04 2.03 2.03 3k1oA1 PRO 455 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 3k1oA1 PRO 455 HD3 0.13 0.27 0.22 -0.04 3.65 4.22 3k1oA1 ASP 456 H -0.15 0.70 0.22 -0.55 8.40 8.62 3k1oA1 ASP 456 HA -0.25 0.11 0.91 -0.75 4.63 4.64 3k1oA1 ASP 456 HB2 -0.11 -0.10 0.01 -0.04 2.71 2.47 3k1oA1 ASP 456 HB3 -0.10 0.09 0.15 -0.04 2.70 2.80 3k1oA1 TYR 457 H -0.26 0.22 0.11 -0.55 8.29 7.81 3k1oA1 TYR 457 HA -0.07 0.17 0.40 -0.75 4.56 4.30 3k1oA1 TYR 457 HB2 -0.23 0.19 0.08 -0.04 3.06 3.06 3k1oA1 TYR 457 HB3 -0.17 0.04 0.13 -0.04 2.98 2.94 3k1oA1 TYR 457 HD2 -0.10 0.13 0.02 -0.04 7.15 7.15 3k1oA1 TYR 457 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 3k1oA1 HIS 458 H -0.06 -0.04 -0.34 -0.55 8.41 7.42 3k1oA1 HIS 458 HA 0.05 0.20 0.55 -0.75 4.63 4.68 3k1oA1 HIS 458 HB2 0.01 -0.05 0.04 -0.04 3.26 3.22 3k1oA1 HIS 458 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 3k1oA1 HIS 458 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 3k1oA1 HIS 458 HE1 0.03 -0.03 -0.12 -0.04 7.75 7.58 3k1oA1 THR 459 H 0.06 0.08 -0.10 -0.55 8.28 7.77 3k1oA1 THR 459 HA 0.04 0.07 0.61 -0.75 4.39 4.36 3k1oA1 THR 459 HB -0.07 -0.09 0.10 -0.04 4.32 4.22 3k1oA1 THR 459 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 3k1oA1 MET 460 H 0.01 0.09 0.14 -0.55 8.47 8.17 3k1oA1 MET 460 HA 0.08 0.16 0.43 -0.75 4.52 4.44 3k1oA1 MET 460 HB2 0.06 0.01 0.08 -0.04 2.15 2.25 3k1oA1 MET 460 HB3 0.05 -0.01 0.11 -0.04 2.03 2.14 3k1oA1 MET 460 HG2 0.02 -0.02 0.07 -0.04 2.63 2.67 3k1oA1 MET 460 HG3 0.05 0.01 -0.18 -0.04 2.56 2.40 3k1oA1 MET 460 HE3 0.17 -0.00 -0.07 -0.04 2.10 2.15 3k1oA1 VAL 461 H -0.05 0.01 -0.07 -0.55 8.24 7.58 3k1oA1 VAL 461 HA 0.02 0.24 0.87 -0.75 4.13 4.51 3k1oA1 VAL 461 HB -0.18 -0.07 0.06 -0.04 2.12 1.90 3k1oA1 VAL 461 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.69 3k1oA1 VAL 461 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 3k1oA1 VAL 462 H 0.05 0.86 0.28 -0.55 8.24 8.87 3k1oA1 VAL 462 HA 0.02 0.09 0.52 -0.75 4.13 4.00 3k1oA1 VAL 462 HB 0.09 0.13 0.10 -0.04 2.12 2.41 3k1oA1 VAL 462 HG13 0.04 0.02 -0.27 -0.04 0.97 0.72 3k1oA1 VAL 462 HG23 0.12 0.00 -0.12 -0.04 0.95 0.92 3k1oA1 GLY 463 H 0.00 0.24 0.24 -0.55 8.43 8.36 3k1oA1 GLY 463 HA2 0.39 0.21 0.57 -0.51 4.01 4.67 3k1oA1 GLY 463 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 3k1oA1 PRO 464 HA -0.24 0.18 0.31 -0.51 4.44 4.18 3k1oA1 PRO 464 HB2 -0.60 -0.18 -0.05 -0.04 2.28 1.40 3k1oA1 PRO 464 HB3 -1.74 0.15 -0.01 -0.04 2.02 0.37 3k1oA1 PRO 464 HG2 -0.58 -0.06 0.00 -0.04 2.03 1.35 3k1oA1 PRO 464 HG3 -1.23 0.06 0.01 -0.04 2.03 0.82 3k1oA1 PRO 464 HD2 -0.52 0.09 0.21 -0.04 3.68 3.41 3k1oA1 PRO 464 HD3 -1.94 0.23 0.15 -0.04 3.65 2.05 3k1oA1 THR 465 H -0.16 0.30 0.16 -0.55 8.28 8.03 3k1oA1 THR 465 HA -0.10 0.16 0.32 -0.75 4.39 4.02 3k1oA1 THR 465 HB -0.08 -0.20 0.17 -0.04 4.32 4.17 3k1oA1 THR 465 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.06 3k1oA1 LEU 466 H -0.16 0.05 -0.04 -0.55 8.37 7.68 3k1oA1 LEU 466 HA -0.13 -0.10 0.33 -0.75 4.35 3.70 3k1oA1 LEU 466 HB2 -0.11 0.08 -0.21 -0.04 1.64 1.36 3k1oA1 LEU 466 HB3 -0.07 0.53 0.52 -0.04 1.64 2.58 3k1oA1 LEU 466 HG -0.05 0.08 0.02 -0.04 1.64 1.65 3k1oA1 LEU 466 HD13 -0.04 0.03 0.14 -0.04 0.93 1.02 3k1oA1 LEU 466 HD23 -0.07 -0.05 0.06 -0.04 0.89 0.78 3k1oA1 ASN 467 H -0.06 0.16 -0.25 -0.55 8.53 7.83 3k1oA1 ASN 467 HA -0.03 0.21 0.74 -0.75 4.76 4.92 3k1oA1 ASN 467 HB2 -0.02 0.04 0.13 -0.04 2.88 2.99 3k1oA1 ASN 467 HB3 -0.02 0.08 0.01 -0.04 2.79 2.81 3k1oA1 ASN 467 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 3k1oA1 ASN 467 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 3k1oA1 GLN 468 H -0.08 -0.22 -0.01 -0.55 8.47 7.61 3k1oA1 GLN 468 HA -0.05 0.29 0.83 -0.75 4.36 4.68 3k1oA1 GLN 468 HB2 -0.09 -0.11 0.06 -0.04 2.15 1.97 3k1oA1 GLN 468 HB3 -0.05 0.14 0.13 -0.04 2.02 2.19 3k1oA1 GLN 468 HG2 -0.03 0.13 -0.30 -0.04 2.40 2.16 3k1oA1 GLN 468 HG3 -0.05 -0.11 -0.01 -0.04 2.39 2.18 3k1oA1 GLN 468 HE21 -0.00 0.08 0.06 -0.04 6.97 7.06 3k1oA1 GLN 468 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 3k1oA1 CYS 469 H -0.09 -0.04 -0.15 -0.55 8.50 7.67 3k1oA1 CYS 469 HA -0.13 0.27 0.38 -0.75 4.58 4.35 3k1oA1 CYS 469 HB2 -0.12 0.03 0.08 -0.04 2.97 2.91 3k1oA1 CYS 469 HB3 -0.15 -0.08 0.15 -0.04 2.97 2.85 3k1oA1 LEU 470 H -0.06 0.03 -0.49 -0.55 8.37 7.30 3k1oA1 LEU 470 HA -0.05 0.08 0.47 -0.75 4.35 4.10 3k1oA1 LEU 470 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 3k1oA1 LEU 470 HB3 -0.04 0.06 -0.06 -0.04 1.64 1.56 3k1oA1 LEU 470 HG -0.03 0.02 -0.09 -0.04 1.64 1.50 3k1oA1 LEU 470 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3k1oA1 LEU 470 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 3k1oA1 VAL 471 H -0.06 0.69 0.53 -0.55 8.24 8.86 3k1oA1 VAL 471 HA -0.04 0.17 1.11 -0.75 4.13 4.62 3k1oA1 VAL 471 HB -0.08 -0.11 0.10 -0.04 2.12 1.99 3k1oA1 VAL 471 HG13 0.06 0.01 -0.21 -0.04 0.97 0.78 3k1oA1 VAL 471 HG23 -0.08 0.08 -0.14 -0.04 0.95 0.77 3k1oA1 LYS 472 H -0.03 0.64 0.36 -0.55 8.42 8.84 3k1oA1 LYS 472 HA -0.16 0.29 1.24 -0.75 4.32 4.93 3k1oA1 LYS 472 HB2 -0.10 -0.09 0.02 -0.04 1.87 1.66 3k1oA1 LYS 472 HB3 -0.07 0.02 0.17 -0.04 1.79 1.87 3k1oA1 LYS 472 HG2 -0.14 0.02 -0.21 -0.04 1.46 1.09 3k1oA1 LYS 472 HG3 -0.24 0.11 0.04 -0.04 1.46 1.33 3k1oA1 LYS 472 HD2 -0.12 -0.07 -0.08 -0.04 1.69 1.39 3k1oA1 LYS 472 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.50 3k1oA1 LYS 472 HE2 -0.14 0.00 -0.05 -0.04 2.99 2.77 3k1oA1 LYS 472 HE3 -0.09 -0.05 -0.05 -0.04 2.99 2.76 3k1oA1 TYR 473 H -0.42 0.45 0.31 -0.55 8.29 8.09 3k1oA1 TYR 473 HA -0.38 0.31 0.99 -0.75 4.56 4.72 3k1oA1 TYR 473 HB2 -0.68 0.06 -0.03 -0.04 3.06 2.37 3k1oA1 TYR 473 HB3 -0.63 -0.11 -0.07 -0.04 2.98 2.13 3k1oA1 TYR 473 HD2 -0.27 -0.02 -0.34 -0.04 7.15 6.47 3k1oA1 TYR 473 HE2 -0.01 0.23 -0.28 -0.04 6.85 6.74 3k1oA1 THR 474 H -0.14 0.67 0.33 -0.55 8.28 8.60 3k1oA1 THR 474 HA -0.02 0.26 1.05 -0.75 4.39 4.93 3k1oA1 THR 474 HB -0.05 -0.07 0.14 -0.04 4.32 4.31 3k1oA1 THR 474 HG23 -0.03 0.06 -0.01 -0.04 1.22 1.20 3k1oA1 ARG 475 H 0.16 0.38 0.17 -0.55 8.46 8.62 3k1oA1 ARG 475 HA -0.21 0.13 0.57 -0.75 4.34 4.07 3k1oA1 ARG 475 HB2 0.15 0.12 0.12 -0.04 1.90 2.25 3k1oA1 ARG 475 HB3 0.05 -0.09 0.17 -0.04 1.80 1.89 3k1oA1 ARG 475 HG2 -0.10 0.10 0.02 -0.04 1.67 1.65 3k1oA1 ARG 475 HG3 -0.34 0.02 0.15 -0.04 1.67 1.45 3k1oA1 ARG 475 HD2 0.04 0.14 0.01 -0.04 3.22 3.37 3k1oA1 ARG 475 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.09 3k1oA1 LYS 476 H -0.17 0.31 0.29 -0.55 8.42 8.29 3k1oA1 LYS 476 HA -0.03 0.24 0.95 -0.75 4.32 4.73 3k1oA1 LYS 476 HB2 -0.05 0.06 0.06 -0.04 1.87 1.90 3k1oA1 LYS 476 HB3 -0.02 -0.13 0.06 -0.04 1.79 1.66 3k1oA1 LYS 476 HG2 -0.01 0.02 -0.20 -0.04 1.46 1.23 3k1oA1 LYS 476 HG3 -0.02 0.08 -0.36 -0.04 1.46 1.11 3k1oA1 LYS 476 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 3k1oA1 LYS 476 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.48 3k1oA1 LYS 476 HE2 0.14 0.16 -0.38 -0.04 2.99 2.86 3k1oA1 LYS 476 HE3 0.07 -0.07 -0.10 -0.04 2.99 2.85 3k1oA1 LYS 477 H -0.02 0.21 0.07 -0.55 8.42 8.13 3k1oA1 LYS 477 HA -0.01 0.04 0.18 -0.75 4.32 3.77 3k1oA1 LYS 477 HB2 -0.02 0.32 0.46 -0.04 1.87 2.59 3k1oA1 LYS 477 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.87 3k1oA1 LYS 477 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.48 3k1oA1 LYS 477 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 3k1oA1 LYS 477 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 3k1oA1 LYS 477 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 3k1oA1 LYS 477 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 3k1oA1 LYS 477 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98