============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 3 1.000 38.103 -23.009 56.228 -99.200 -91.000 TRP 16 1.040 14.432 -4.658 49.103 -99.200 -91.000 TRP6 16 1.020 16.309 -6.089 49.214 -99.200 -91.000 HIS 17 0.900 13.224 -8.738 56.956 -99.200 -91.000 HIS 32 0.900 28.957 9.851 77.849 -99.200 -91.000 TYR 40 0.840 32.081 -3.134 57.093 -99.200 -91.000 PHE 51 1.000 31.971 -5.823 61.483 -99.200 -91.000 HIS 63 0.900 39.584 16.024 71.314 -99.200 -91.000 HIS 69 0.900 41.593 14.998 57.659 -99.200 -91.000 PHE 74 1.000 44.430 11.549 65.993 -99.200 -91.000 TRP 80 1.040 27.494 -1.201 67.054 -99.200 -91.000 TRP6 80 1.020 28.752 0.023 65.407 -99.200 -91.000 TYR 89 0.840 30.971 4.120 78.060 -99.200 -91.000 TRP 98 1.040 43.787 6.200 56.853 -99.200 -91.000 TRP6 98 1.020 44.106 5.288 54.672 -99.200 -91.000 HIS 104 0.900 33.113 -16.253 61.161 -99.200 -91.000 TRP 126 1.040 44.313 -6.839 62.560 -99.200 -91.000 TRP6 126 1.020 44.789 -6.699 64.892 -99.200 -91.000 TYR 127 0.840 41.349 -16.683 60.026 -99.200 -91.000 TRP 138 1.040 48.931 -1.504 44.538 -99.200 -91.000 TRP6 138 1.020 47.819 -2.823 46.175 -99.200 -91.000 HIS 153 0.900 33.111 -21.571 47.298 -99.200 -91.000 TYR 176 0.840 41.418 -14.136 44.160 -99.200 -91.000 PHE 177 1.000 43.997 -11.028 52.070 -99.200 -91.000 HIS 194 0.900 38.670 5.224 39.868 -99.200 -91.000 TYR 201 0.840 25.362 -10.568 45.391 -99.200 -91.000 TRP 215 1.040 39.077 8.895 35.052 -99.200 -91.000 TRP6 215 1.020 40.324 7.353 33.714 -99.200 -91.000 HIS 232 0.900 39.845 -9.797 38.105 -99.200 -91.000 TYR 236 0.840 31.849 0.801 33.629 -99.200 -91.000 PHE 272 1.000 22.374 -2.271 47.870 -99.200 -91.000 PHE 274 1.000 22.055 -7.978 47.480 -99.200 -91.000 TRP 281 1.040 14.958 -6.529 44.208 -99.200 -91.000 TRP6 281 1.020 13.145 -5.052 44.764 -99.200 -91.000 TYR 294 0.840 19.942 3.608 48.909 -99.200 -91.000 TRP 322 1.040 20.800 15.725 54.877 -99.200 -91.000 TRP6 322 1.020 21.053 16.690 52.720 -99.200 -91.000 TYR 325 0.840 30.726 5.705 51.190 -99.200 -91.000 PHE 329 1.000 23.705 -6.975 56.054 -99.200 -91.000 TYR 332 0.840 27.066 -14.714 52.354 -99.200 -91.000 TRP 333 1.040 27.816 -19.042 58.530 -99.200 -91.000 TRP6 333 1.020 28.729 -16.989 57.808 -99.200 -91.000 PHE 339 1.000 24.378 -18.555 50.449 -99.200 -91.000 PHE 343 1.000 18.669 -2.154 51.261 -99.200 -91.000 TYR 344 0.840 26.173 -0.751 54.483 -99.200 -91.000 TRP 359 1.040 28.479 17.057 65.258 -99.200 -91.000 TRP6 359 1.020 26.723 15.846 64.173 -99.200 -91.000 TRP 377 1.040 8.055 3.108 58.611 -99.200 -91.000 TRP6 377 1.020 6.867 4.055 60.428 -99.200 -91.000 TRP 379 1.040 12.695 1.670 57.452 -99.200 -91.000 TRP6 379 1.020 11.938 1.097 59.640 -99.200 -91.000 HIS 380 0.900 12.687 9.784 58.462 -99.200 -91.000 TYR 387 0.840 15.971 18.541 69.767 -99.200 -91.000 PHE 388 1.000 23.394 16.446 67.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cmlA1 ARG 88 HA 0.03 -0.09 0.24 -0.75 4.34 3.78 2cmlA1 ARG 88 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2cmlA1 ARG 88 HB3 -0.02 -0.01 -0.11 -0.04 1.80 1.62 2cmlA1 ARG 88 HG2 0.00 0.28 0.16 -0.04 1.67 2.07 2cmlA1 ARG 88 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.65 2cmlA1 ARG 88 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.13 2cmlA1 ARG 88 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2cmlA1 THR 89 H 0.08 0.21 0.09 -0.55 8.28 8.11 2cmlA1 THR 89 HA -0.09 0.12 0.70 -0.75 4.39 4.36 2cmlA1 THR 89 HB 0.08 0.05 0.03 -0.04 4.32 4.44 2cmlA1 THR 89 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2cmlA1 PHE 90 H -0.17 0.12 0.05 -0.55 8.34 7.80 2cmlA1 PHE 90 HA 0.16 0.21 0.78 -0.75 4.62 5.01 2cmlA1 PHE 90 HB2 0.04 -0.00 0.06 -0.04 3.15 3.21 2cmlA1 PHE 90 HB3 0.04 -0.10 0.01 -0.04 3.06 2.97 2cmlA1 PHE 90 HD2 0.07 0.09 0.03 -0.04 7.28 7.44 2cmlA1 PHE 90 HE2 0.08 -0.03 0.00 -0.04 7.38 7.39 2cmlA1 PHE 90 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 2cmlA1 LEU 91 H 0.42 0.34 0.24 -0.55 8.37 8.81 2cmlA1 LEU 91 HA 0.15 0.09 0.61 -0.75 4.35 4.45 2cmlA1 LEU 91 HB2 0.33 -0.02 -0.01 -0.04 1.64 1.90 2cmlA1 LEU 91 HB3 0.17 -0.05 -0.05 -0.04 1.64 1.67 2cmlA1 LEU 91 HG -0.15 0.01 -0.30 -0.04 1.64 1.17 2cmlA1 LEU 91 HD13 -0.65 -0.01 -0.00 -0.04 0.93 0.22 2cmlA1 LEU 91 HD23 -0.61 0.03 -0.01 -0.04 0.89 0.27 2cmlA1 ASN 92 H 0.07 0.26 0.23 -0.55 8.53 8.55 2cmlA1 ASN 92 HA -0.03 0.10 0.69 -0.75 4.76 4.76 2cmlA1 ASN 92 HB2 -0.09 -0.06 0.17 -0.04 2.88 2.85 2cmlA1 ASN 92 HB3 -0.18 0.07 0.07 -0.04 2.79 2.70 2cmlA1 ASN 92 HD21 0.05 0.04 0.01 -0.04 7.03 7.10 2cmlA1 ASN 92 HD22 0.02 0.06 -0.01 -0.04 7.74 7.76 2cmlA1 LEU 93 H 0.71 0.17 0.09 -0.55 8.37 8.80 2cmlA1 LEU 93 HA 0.43 0.26 0.50 -0.75 4.35 4.79 2cmlA1 LEU 93 HB2 0.08 0.00 0.00 -0.04 1.64 1.68 2cmlA1 LEU 93 HB3 0.16 -0.04 0.00 -0.04 1.64 1.72 2cmlA1 LEU 93 HG 0.05 0.03 -0.12 -0.04 1.64 1.56 2cmlA1 LEU 93 HD13 -0.09 0.01 -0.26 -0.04 0.93 0.56 2cmlA1 LEU 93 HD23 -0.52 0.01 -0.10 -0.04 0.89 0.24 2cmlA1 THR 94 H 0.18 0.19 -0.31 -0.55 8.28 7.79 2cmlA1 THR 94 HA 0.08 0.04 0.31 -0.75 4.39 4.06 2cmlA1 THR 94 HB 0.04 0.05 0.13 -0.04 4.32 4.50 2cmlA1 THR 94 HG23 0.14 -0.02 -0.03 -0.04 1.22 1.28 2cmlA1 LYS 95 H -0.21 0.05 -0.39 -0.55 8.42 7.31 2cmlA1 LYS 95 HA -0.21 0.24 0.90 -0.75 4.32 4.50 2cmlA1 LYS 95 HB2 -1.84 -0.09 0.01 -0.04 1.87 -0.09 2cmlA1 LYS 95 HB3 -0.56 0.21 0.12 -0.04 1.79 1.51 2cmlA1 LYS 95 HG2 -0.22 0.05 -0.02 -0.04 1.46 1.22 2cmlA1 LYS 95 HG3 -0.29 -0.15 -0.08 -0.04 1.46 0.90 2cmlA1 LYS 95 HD2 -0.57 -0.04 -0.19 -0.04 1.69 0.84 2cmlA1 LYS 95 HD3 -0.25 0.05 -0.32 -0.04 1.68 1.12 2cmlA1 LYS 95 HE2 -0.06 -0.07 -0.00 -0.04 2.99 2.81 2cmlA1 LYS 95 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2cmlA1 PRO 96 HA 0.03 0.06 0.77 -0.51 4.44 4.78 2cmlA1 PRO 96 HB2 0.01 0.12 0.09 -0.04 2.28 2.46 2cmlA1 PRO 96 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2cmlA1 PRO 96 HG2 -0.06 -0.01 -0.06 -0.04 2.03 1.86 2cmlA1 PRO 96 HG3 -0.04 0.01 0.06 -0.04 2.03 2.03 2cmlA1 PRO 96 HD2 -0.17 0.36 0.40 -0.04 3.68 4.23 2cmlA1 PRO 96 HD3 -0.09 0.14 0.27 -0.04 3.65 3.92 2cmlA1 LEU 97 H 0.11 0.09 0.16 -0.55 8.37 8.18 2cmlA1 LEU 97 HA 0.14 0.18 0.75 -0.75 4.35 4.68 2cmlA1 LEU 97 HB2 0.13 -0.09 0.11 -0.04 1.64 1.75 2cmlA1 LEU 97 HB3 0.07 0.20 -0.07 -0.04 1.64 1.79 2cmlA1 LEU 97 HG 0.33 -0.04 -0.01 -0.04 1.64 1.88 2cmlA1 LEU 97 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.96 2cmlA1 LEU 97 HD23 0.20 0.02 0.01 -0.04 0.89 1.07 2cmlA1 CYS 98 H -0.00 0.61 0.12 -0.55 8.50 8.68 2cmlA1 CYS 98 HA -0.03 0.02 0.49 -0.75 4.58 4.30 2cmlA1 CYS 98 HB2 -0.10 -0.01 -0.07 -0.04 2.97 2.75 2cmlA1 CYS 98 HB3 -0.07 0.04 -0.04 -0.04 2.97 2.86 2cmlA1 GLU 99 H -0.03 0.06 0.10 -0.55 8.60 8.19 2cmlA1 GLU 99 HA 0.01 0.10 0.59 -0.75 4.29 4.24 2cmlA1 GLU 99 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2cmlA1 GLU 99 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 2cmlA1 GLU 99 HG2 -0.00 0.02 -0.36 -0.04 2.34 1.96 2cmlA1 GLU 99 HG3 0.03 0.01 -0.03 -0.04 2.34 2.30 2cmlA1 VAL 100 H 0.06 0.23 0.06 -0.55 8.24 8.04 2cmlA1 VAL 100 HA -0.29 0.15 0.78 -0.75 4.13 4.02 2cmlA1 VAL 100 HB -0.23 -0.00 0.01 -0.04 2.12 1.85 2cmlA1 VAL 100 HG13 -1.85 -0.01 -0.16 -0.04 0.97 -1.09 2cmlA1 VAL 100 HG23 -0.53 0.02 -0.21 -0.04 0.95 0.19 2cmlA1 ASN 101 H -0.13 0.72 0.36 -0.55 8.53 8.94 2cmlA1 ASN 101 HA 0.32 0.15 0.91 -0.75 4.76 5.39 2cmlA1 ASN 101 HB2 0.01 0.19 -0.21 -0.04 2.88 2.83 2cmlA1 ASN 101 HB3 0.08 -0.07 0.02 -0.04 2.79 2.78 2cmlA1 ASN 101 HD21 0.01 -0.12 -0.08 -0.04 7.03 6.80 2cmlA1 ASN 101 HD22 0.00 0.57 0.07 -0.04 7.74 8.33 2cmlA1 SER 102 H -0.37 0.34 0.26 -0.55 8.46 8.15 2cmlA1 SER 102 HA -0.16 0.09 0.30 -0.75 4.49 3.96 2cmlA1 SER 102 HB2 0.08 0.04 0.15 -0.04 3.95 4.18 2cmlA1 SER 102 HB3 0.07 0.19 -0.02 -0.04 3.93 4.12 2cmlA1 TRP 103 H 0.15 0.24 0.07 -0.55 7.97 7.88 2cmlA1 TRP 103 HA -0.15 0.29 0.99 -0.75 4.62 4.99 2cmlA1 TRP 103 HB2 0.07 -0.02 -0.05 -0.04 3.23 3.18 2cmlA1 TRP 103 HB3 -0.04 0.04 -0.20 -0.04 3.23 2.99 2cmlA1 TRP 103 HD1 -0.26 -0.01 -0.22 -0.04 7.22 6.69 2cmlA1 TRP 103 HE1 -2.00 -0.01 -0.31 -0.04 10.20 7.84 2cmlA1 TRP 103 HE3 -0.20 0.03 -0.70 -0.04 7.59 6.69 2cmlA1 TRP 103 HZ2 -0.71 -0.02 -0.22 -0.04 7.44 6.45 2cmlA1 TRP 103 HZ3 -0.32 0.23 -0.35 -0.04 7.13 6.65 2cmlA1 TRP 103 HH2 -0.52 -0.02 -0.20 -0.04 7.19 6.40 2cmlA1 HIS 104 H -0.03 0.64 0.20 -0.55 8.41 8.67 2cmlA1 HIS 104 HA 0.10 0.14 0.72 -0.75 4.63 4.84 2cmlA1 HIS 104 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 2cmlA1 HIS 104 HB3 -0.01 -0.07 -0.06 -0.04 3.20 3.02 2cmlA1 HIS 104 HD2 -0.07 0.14 -0.23 -0.04 6.97 6.76 2cmlA1 HIS 104 HE1 -0.03 -0.00 -0.09 -0.04 7.75 7.58 2cmlA1 ILE 105 H 0.18 0.11 0.16 -0.55 8.25 8.14 2cmlA1 ILE 105 HA -0.39 0.08 0.43 -0.75 4.18 3.56 2cmlA1 ILE 105 HB -0.30 0.02 0.10 -0.04 1.89 1.67 2cmlA1 ILE 105 HG12 -0.89 -0.02 -0.07 -0.04 1.49 0.47 2cmlA1 ILE 105 HG13 -0.42 0.01 -0.30 -0.04 1.21 0.46 2cmlA1 ILE 105 HG23 0.15 -0.00 0.09 -0.04 0.93 1.12 2cmlA1 ILE 105 HD13 -1.76 0.03 0.02 -0.04 0.88 -0.88 2cmlA1 LEU 106 H -0.28 0.73 0.56 -0.55 8.37 8.84 2cmlA1 LEU 106 HA 0.04 0.16 0.93 -0.75 4.35 4.72 2cmlA1 LEU 106 HB2 -0.15 -0.05 -0.10 -0.04 1.64 1.29 2cmlA1 LEU 106 HB3 -0.11 0.01 -0.23 -0.04 1.64 1.27 2cmlA1 LEU 106 HG 0.01 0.00 -0.32 -0.04 1.64 1.30 2cmlA1 LEU 106 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 2cmlA1 LEU 106 HD23 0.18 -0.02 -0.21 -0.04 0.89 0.80 2cmlA1 SER 107 H -0.20 0.44 0.34 -0.55 8.46 8.50 2cmlA1 SER 107 HA -0.07 0.17 0.63 -0.75 4.49 4.46 2cmlA1 SER 107 HB2 -0.05 0.10 -0.43 -0.04 3.95 3.53 2cmlA1 SER 107 HB3 -0.08 -0.08 -0.17 -0.04 3.93 3.56 2cmlA1 LYS 108 H -0.03 0.36 0.16 -0.55 8.42 8.36 2cmlA1 LYS 108 HA -0.03 0.23 0.66 -0.75 4.32 4.43 2cmlA1 LYS 108 HB2 -0.11 0.02 0.04 -0.04 1.87 1.78 2cmlA1 LYS 108 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 2cmlA1 LYS 108 HG2 0.08 -0.26 0.08 -0.04 1.46 1.32 2cmlA1 LYS 108 HG3 0.06 0.09 0.23 -0.04 1.46 1.80 2cmlA1 LYS 108 HD2 0.39 -0.01 0.02 -0.04 1.69 2.05 2cmlA1 LYS 108 HD3 0.20 -0.03 -0.01 -0.04 1.68 1.80 2cmlA1 LYS 108 HE2 0.20 0.13 -0.09 -0.04 2.99 3.17 2cmlA1 LYS 108 HE3 0.15 -0.02 -0.07 -0.04 2.99 3.00 2cmlA1 ASP 109 H 0.06 0.30 0.31 -0.55 8.40 8.52 2cmlA1 ASP 109 HA 0.07 0.56 0.95 -0.75 4.63 5.46 2cmlA1 ASP 109 HB2 0.15 0.13 -0.23 -0.04 2.71 2.71 2cmlA1 ASP 109 HB3 0.17 -0.04 -0.11 -0.04 2.70 2.67 2cmlA1 ASN 110 H 0.07 0.09 0.10 -0.55 8.53 8.24 2cmlA1 ASN 110 HA 0.06 0.06 0.36 -0.75 4.76 4.50 2cmlA1 ASN 110 HB2 0.05 0.18 -0.14 -0.04 2.88 2.93 2cmlA1 ASN 110 HB3 0.05 -0.07 0.18 -0.04 2.79 2.91 2cmlA1 ASN 110 HD21 0.10 0.02 -0.11 -0.04 7.03 7.01 2cmlA1 ASN 110 HD22 0.07 0.10 -0.26 -0.04 7.74 7.61 2cmlA1 ALA 111 H 0.05 0.01 -0.06 -0.55 8.40 7.86 2cmlA1 ALA 111 HA -0.03 0.15 0.20 -0.75 4.34 3.91 2cmlA1 ALA 111 HB3 -0.03 0.06 0.10 -0.04 1.41 1.49 2cmlA1 ILE 112 H 0.04 0.04 -0.12 -0.55 8.25 7.66 2cmlA1 ILE 112 HA -0.04 0.17 0.36 -0.75 4.18 3.92 2cmlA1 ILE 112 HB 0.12 -0.06 -0.09 -0.04 1.89 1.82 2cmlA1 ILE 112 HG12 0.04 -0.09 -0.22 -0.04 1.49 1.19 2cmlA1 ILE 112 HG13 0.11 0.04 -0.14 -0.04 1.21 1.18 2cmlA1 ILE 112 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 2cmlA1 ILE 112 HD13 -0.09 0.01 -0.15 -0.04 0.88 0.60 2cmlA1 ARG 113 H 0.09 0.07 -0.33 -0.55 8.46 7.74 2cmlA1 ARG 113 HA 0.16 0.04 0.35 -0.75 4.34 4.13 2cmlA1 ARG 113 HB2 0.07 0.10 0.09 -0.04 1.90 2.11 2cmlA1 ARG 113 HB3 0.07 0.04 -0.04 -0.04 1.80 1.83 2cmlA1 ARG 113 HG2 0.12 0.02 -0.07 -0.04 1.67 1.70 2cmlA1 ARG 113 HG3 0.11 -0.18 -0.33 -0.04 1.67 1.23 2cmlA1 ARG 113 HD2 0.05 0.10 -0.05 -0.04 3.22 3.29 2cmlA1 ARG 113 HD3 0.06 -0.00 0.01 -0.04 3.22 3.24 2cmlA1 ILE 114 H 0.03 0.56 -0.03 -0.55 8.25 8.26 2cmlA1 ILE 114 HA -0.01 0.06 0.53 -0.75 4.18 4.01 2cmlA1 ILE 114 HB -0.02 0.08 0.10 -0.04 1.89 2.01 2cmlA1 ILE 114 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2cmlA1 ILE 114 HG13 0.02 -0.04 0.07 -0.04 1.21 1.22 2cmlA1 ILE 114 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.75 2cmlA1 ILE 114 HD13 0.01 0.03 0.02 -0.04 0.88 0.89 2cmlA1 GLY 115 H -0.00 0.47 -0.31 -0.55 8.43 8.05 2cmlA1 GLY 115 HA2 -0.08 -0.06 0.24 -0.51 4.01 3.60 2cmlA1 GLY 115 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81 2cmlA1 GLU 116 H 0.07 0.28 -0.60 -0.55 8.60 7.81 2cmlA1 GLU 116 HA -0.04 0.04 0.49 -0.75 4.29 4.03 2cmlA1 GLU 116 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 2cmlA1 GLU 116 HB3 -0.07 0.11 0.07 -0.04 1.99 2.05 2cmlA1 GLU 116 HG2 -0.84 0.04 0.01 -0.04 2.34 1.51 2cmlA1 GLU 116 HG3 -0.38 -0.11 -0.03 -0.04 2.34 1.78 2cmlA1 ASP 117 H -0.08 0.24 -0.19 -0.55 8.40 7.82 2cmlA1 ASP 117 HA -0.13 0.19 0.93 -0.75 4.63 4.86 2cmlA1 ASP 117 HB2 -0.11 -0.01 -0.10 -0.04 2.71 2.45 2cmlA1 ASP 117 HB3 -0.08 0.00 0.05 -0.04 2.70 2.63 2cmlA1 ALA 118 H -0.11 0.43 0.23 -0.55 8.40 8.40 2cmlA1 ALA 118 HA -0.22 0.11 0.49 -0.75 4.34 3.97 2cmlA1 ALA 118 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 2cmlA1 HIS 119 H 0.06 0.12 0.02 -0.55 8.41 8.06 2cmlA1 HIS 119 HA -0.07 0.30 0.72 -0.75 4.63 4.83 2cmlA1 HIS 119 HB2 -0.02 -0.05 0.18 -0.04 3.26 3.34 2cmlA1 HIS 119 HB3 -0.11 -0.02 0.04 -0.04 3.20 3.06 2cmlA1 HIS 119 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.78 2cmlA1 HIS 119 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 2cmlA1 ILE 120 H -0.12 0.33 0.12 -0.55 8.25 8.03 2cmlA1 ILE 120 HA -0.21 0.21 0.77 -0.75 4.18 4.20 2cmlA1 ILE 120 HB -0.14 -0.04 0.09 -0.04 1.89 1.76 2cmlA1 ILE 120 HG12 -0.10 -0.08 -0.54 -0.04 1.49 0.73 2cmlA1 ILE 120 HG13 -0.10 0.01 -0.26 -0.04 1.21 0.82 2cmlA1 ILE 120 HG23 -0.21 0.08 -0.07 -0.04 0.93 0.69 2cmlA1 ILE 120 HD13 -0.14 -0.00 -0.42 -0.04 0.88 0.27 2cmlA1 LEU 121 H -0.27 0.41 0.27 -0.55 8.37 8.23 2cmlA1 LEU 121 HA -0.17 0.04 0.56 -0.75 4.35 4.02 2cmlA1 LEU 121 HB2 -0.31 0.02 -0.05 -0.04 1.64 1.27 2cmlA1 LEU 121 HB3 -0.18 0.07 -0.06 -0.04 1.64 1.44 2cmlA1 LEU 121 HG -0.26 -0.09 -0.26 -0.04 1.64 0.99 2cmlA1 LEU 121 HD13 -0.24 -0.00 -0.24 -0.04 0.93 0.40 2cmlA1 LEU 121 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.52 2cmlA1 VAL 122 H -0.12 0.75 0.35 -0.55 8.24 8.66 2cmlA1 VAL 122 HA -0.16 0.03 0.78 -0.75 4.13 4.03 2cmlA1 VAL 122 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 2cmlA1 VAL 122 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 2cmlA1 VAL 122 HG23 -0.18 -0.04 -0.24 -0.04 0.95 0.45 2cmlA1 THR 123 H -0.06 0.12 0.26 -0.55 8.28 8.05 2cmlA1 THR 123 HA -0.01 0.39 0.90 -0.75 4.39 4.92 2cmlA1 THR 123 HB 0.04 -0.08 -0.05 -0.04 4.32 4.20 2cmlA1 THR 123 HG23 -0.10 0.00 -0.43 -0.04 1.22 0.65 2cmlA1 ARG 124 H 0.04 0.39 0.21 -0.55 8.46 8.55 2cmlA1 ARG 124 HA 0.02 -0.05 0.17 -0.75 4.34 3.73 2cmlA1 ARG 124 HB2 0.00 0.13 -0.14 -0.04 1.90 1.86 2cmlA1 ARG 124 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.74 2cmlA1 ARG 124 HG2 0.00 -0.15 -0.02 -0.04 1.67 1.46 2cmlA1 ARG 124 HG3 0.02 0.21 0.02 -0.04 1.67 1.87 2cmlA1 ARG 124 HD2 -0.04 0.02 0.02 -0.04 3.22 3.18 2cmlA1 ARG 124 HD3 -0.06 0.10 0.02 -0.04 3.22 3.24 2cmlA1 GLU 125 H -0.05 0.11 0.14 -0.55 8.60 8.25 2cmlA1 GLU 125 HA 0.15 0.06 0.39 -0.75 4.29 4.13 2cmlA1 GLU 125 HB2 0.13 0.03 0.14 -0.04 2.09 2.35 2cmlA1 GLU 125 HB3 0.23 0.03 0.23 -0.04 1.99 2.44 2cmlA1 GLU 125 HG2 0.14 0.03 0.08 -0.04 2.34 2.54 2cmlA1 GLU 125 HG3 -0.16 -0.02 0.12 -0.04 2.34 2.25 2cmlA1 PRO 126 HA -0.05 0.21 0.50 -0.51 4.44 4.59 2cmlA1 PRO 126 HB2 -0.14 -0.00 -0.01 -0.04 2.28 2.09 2cmlA1 PRO 126 HB3 0.05 -0.03 -0.02 -0.04 2.02 1.98 2cmlA1 PRO 126 HG2 0.08 0.03 -0.20 -0.04 2.03 1.90 2cmlA1 PRO 126 HG3 0.10 -0.01 -0.09 -0.04 2.03 1.99 2cmlA1 PRO 126 HD2 0.19 0.06 0.10 -0.04 3.68 4.00 2cmlA1 PRO 126 HD3 0.09 -0.02 -0.07 -0.04 3.65 3.60 2cmlA1 TYR 127 H -0.43 0.54 0.31 -0.55 8.29 8.15 2cmlA1 TYR 127 HA -1.82 0.02 0.27 -0.75 4.56 2.28 2cmlA1 TYR 127 HB2 -0.29 -0.07 0.16 -0.04 3.06 2.82 2cmlA1 TYR 127 HB3 -0.37 0.40 0.11 -0.04 2.98 3.08 2cmlA1 TYR 127 HD2 -0.18 0.24 -0.48 -0.04 7.15 6.69 2cmlA1 TYR 127 HE2 -0.40 -0.00 -0.33 -0.04 6.85 6.08 2cmlA1 LEU 128 H -0.30 0.21 0.12 -0.55 8.37 7.85 2cmlA1 LEU 128 HA -0.29 0.29 0.95 -0.75 4.35 4.55 2cmlA1 LEU 128 HB2 -2.06 -0.04 -0.07 -0.04 1.64 -0.58 2cmlA1 LEU 128 HB3 -0.72 0.04 0.03 -0.04 1.64 0.95 2cmlA1 LEU 128 HG -0.79 -0.01 -0.19 -0.04 1.64 0.61 2cmlA1 LEU 128 HD13 -0.33 -0.01 -0.25 -0.04 0.93 0.31 2cmlA1 LEU 128 HD23 -0.34 0.04 -0.40 -0.04 0.89 0.15 2cmlA1 SER 129 H -0.02 0.58 0.26 -0.55 8.46 8.74 2cmlA1 SER 129 HA 0.08 0.07 0.57 -0.75 4.49 4.45 2cmlA1 SER 129 HB2 -0.16 0.12 -0.10 -0.04 3.95 3.76 2cmlA1 SER 129 HB3 -0.40 -0.04 -0.11 -0.04 3.93 3.34 2cmlA1 CYS 130 H 0.27 0.18 0.24 -0.55 8.50 8.64 2cmlA1 CYS 130 HA 0.06 0.18 1.10 -0.75 4.58 5.16 2cmlA1 CYS 130 HB2 0.45 -0.05 0.19 -0.04 2.97 3.51 2cmlA1 CYS 130 HB3 0.23 0.20 0.18 -0.04 2.97 3.54 2cmlA1 ASP 131 H -0.18 0.62 0.37 -0.55 8.40 8.66 2cmlA1 ASP 131 HA -1.74 0.11 0.49 -0.75 4.63 2.74 2cmlA1 ASP 131 HB2 -1.61 0.06 0.10 -0.04 2.71 1.22 2cmlA1 ASP 131 HB3 -0.69 0.05 -0.11 -0.04 2.70 1.91 2cmlA1 PRO 132 HA -0.35 0.10 0.44 -0.51 4.44 4.12 2cmlA1 PRO 132 HB2 -0.25 0.04 0.01 -0.04 2.28 2.05 2cmlA1 PRO 132 HB3 -0.17 0.08 0.15 -0.04 2.02 2.04 2cmlA1 PRO 132 HG2 -0.30 0.18 0.09 -0.04 2.03 1.96 2cmlA1 PRO 132 HG3 -0.68 0.04 0.12 -0.04 2.03 1.47 2cmlA1 PRO 132 HD2 -0.90 0.10 0.10 -0.04 3.68 2.94 2cmlA1 PRO 132 HD3 -1.56 -0.01 0.11 -0.04 3.65 2.15 2cmlA1 GLN 133 H -0.32 -0.09 -0.61 -0.55 8.47 6.90 2cmlA1 GLN 133 HA -0.08 0.21 0.53 -0.75 4.36 4.26 2cmlA1 GLN 133 HB2 -0.16 -0.07 -0.03 -0.04 2.15 1.85 2cmlA1 GLN 133 HB3 -0.09 0.01 -0.07 -0.04 2.02 1.84 2cmlA1 GLN 133 HG2 -0.08 0.00 -0.05 -0.04 2.40 2.24 2cmlA1 GLN 133 HG3 -0.07 0.05 -0.02 -0.04 2.39 2.30 2cmlA1 GLN 133 HE21 -0.08 0.04 -0.08 -0.04 6.97 6.80 2cmlA1 GLN 133 HE22 -0.06 0.03 -0.09 -0.04 7.69 7.53 2cmlA1 GLY 134 H -0.11 0.18 0.01 -0.55 8.43 7.96 2cmlA1 GLY 134 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 2cmlA1 GLY 134 HA3 -0.03 0.09 0.54 -0.51 4.01 4.10 2cmlA1 CYS 135 H -0.04 0.30 0.20 -0.55 8.50 8.41 2cmlA1 CYS 135 HA -0.01 0.19 0.99 -0.75 4.58 4.99 2cmlA1 CYS 135 HB2 -0.02 0.00 -0.07 -0.04 2.97 2.83 2cmlA1 CYS 135 HB3 -0.06 0.04 -0.14 -0.04 2.97 2.77 2cmlA1 ARG 136 H -0.06 0.65 0.34 -0.55 8.46 8.84 2cmlA1 ARG 136 HA -0.34 0.08 0.98 -0.75 4.34 4.30 2cmlA1 ARG 136 HB2 -0.32 -0.01 -0.00 -0.04 1.90 1.52 2cmlA1 ARG 136 HB3 -0.58 0.12 0.14 -0.04 1.80 1.44 2cmlA1 ARG 136 HG2 -0.19 0.01 -0.25 -0.04 1.67 1.20 2cmlA1 ARG 136 HG3 -0.12 -0.16 -0.53 -0.04 1.67 0.82 2cmlA1 ARG 136 HD2 -0.11 -0.01 -0.20 -0.04 3.22 2.86 2cmlA1 ARG 136 HD3 -0.07 -0.02 -0.18 -0.04 3.22 2.91 2cmlA1 MET 137 H -0.95 0.41 0.19 -0.55 8.47 7.58 2cmlA1 MET 137 HA -0.64 0.21 0.88 -0.75 4.52 4.22 2cmlA1 MET 137 HB2 -2.50 0.02 -0.05 -0.04 2.15 -0.42 2cmlA1 MET 137 HB3 -1.19 0.07 0.03 -0.04 2.03 0.90 2cmlA1 MET 137 HG2 -0.43 0.03 -0.09 -0.04 2.63 2.09 2cmlA1 MET 137 HG3 -0.53 -0.11 -0.10 -0.04 2.56 1.77 2cmlA1 MET 137 HE3 -0.08 -0.01 -0.22 -0.04 2.10 1.75 2cmlA1 PHE 138 H -0.65 0.66 0.36 -0.55 8.34 8.16 2cmlA1 PHE 138 HA -0.53 0.36 0.85 -0.75 4.62 4.55 2cmlA1 PHE 138 HB2 -1.76 -0.05 -0.19 -0.04 3.15 1.11 2cmlA1 PHE 138 HB3 -0.99 0.02 -0.09 -0.04 3.06 1.96 2cmlA1 PHE 138 HD2 -0.41 0.01 -0.40 -0.04 7.28 6.44 2cmlA1 PHE 138 HE2 -0.17 0.01 -0.16 -0.04 7.38 7.02 2cmlA1 PHE 138 HZ -0.10 -0.04 -0.20 -0.04 7.32 6.93 2cmlA1 ALA 139 H 0.00 0.55 0.32 -0.55 8.40 8.72 2cmlA1 ALA 139 HA 0.02 0.24 0.12 -0.75 4.34 3.96 2cmlA1 ALA 139 HB3 0.22 0.01 -0.11 -0.04 1.41 1.49 2cmlA1 LEU 140 H 0.08 0.65 0.16 -0.55 8.37 8.72 2cmlA1 LEU 140 HA 0.06 0.16 0.84 -0.75 4.35 4.65 2cmlA1 LEU 140 HB2 0.08 0.07 0.13 -0.04 1.64 1.88 2cmlA1 LEU 140 HB3 0.09 0.12 0.02 -0.04 1.64 1.82 2cmlA1 LEU 140 HG 0.13 -0.02 -0.13 -0.04 1.64 1.59 2cmlA1 LEU 140 HD13 0.15 -0.03 -0.20 -0.04 0.93 0.80 2cmlA1 LEU 140 HD23 0.08 0.01 -0.38 -0.04 0.89 0.55 2cmlA1 SER 141 H 0.02 0.47 0.35 -0.55 8.46 8.76 2cmlA1 SER 141 HA -0.02 0.21 0.70 -0.75 4.49 4.62 2cmlA1 SER 141 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.97 2cmlA1 SER 141 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.02 2cmlA1 GLN 142 H -0.01 0.54 0.31 -0.55 8.47 8.76 2cmlA1 GLN 142 HA 0.08 0.19 0.75 -0.75 4.36 4.62 2cmlA1 GLN 142 HB2 0.02 -0.06 0.01 -0.04 2.15 2.09 2cmlA1 GLN 142 HB3 0.08 -0.01 0.06 -0.04 2.02 2.10 2cmlA1 GLN 142 HG2 0.04 0.04 -0.32 -0.04 2.40 2.11 2cmlA1 GLN 142 HG3 0.05 0.03 -0.10 -0.04 2.39 2.32 2cmlA1 GLN 142 HE21 0.03 0.41 -0.02 -0.04 6.97 7.35 2cmlA1 GLN 142 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 2cmlA1 GLY 143 H 0.00 -0.06 -0.07 -0.55 8.43 7.76 2cmlA1 GLY 143 HA2 -0.02 -0.09 0.28 -0.51 4.01 3.67 2cmlA1 GLY 143 HA3 0.05 0.21 0.50 -0.51 4.01 4.26 2cmlA1 THR 144 H -0.04 0.18 -0.04 -0.55 8.28 7.82 2cmlA1 THR 144 HA -0.06 0.04 0.44 -0.75 4.39 4.05 2cmlA1 THR 144 HB 0.01 0.17 -0.22 -0.04 4.32 4.24 2cmlA1 THR 144 HG23 0.02 0.04 -0.38 -0.04 1.22 0.86 2cmlA1 THR 145 H -0.04 0.07 0.07 -0.55 8.28 7.83 2cmlA1 THR 145 HA -0.12 0.18 0.66 -0.75 4.39 4.36 2cmlA1 THR 145 HB -0.05 0.02 0.01 -0.04 4.32 4.26 2cmlA1 THR 145 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.91 2cmlA1 LEU 146 H -0.17 0.68 0.24 -0.55 8.37 8.57 2cmlA1 LEU 146 HA -0.40 0.05 0.44 -0.75 4.35 3.69 2cmlA1 LEU 146 HB2 -0.34 0.07 0.05 -0.04 1.64 1.39 2cmlA1 LEU 146 HB3 -0.23 0.19 0.12 -0.04 1.64 1.68 2cmlA1 LEU 146 HG -0.91 0.04 -0.16 -0.04 1.64 0.57 2cmlA1 LEU 146 HD13 -1.47 -0.02 -0.06 -0.04 0.93 -0.67 2cmlA1 LEU 146 HD23 -0.39 -0.01 -0.21 -0.04 0.89 0.23 2cmlA1 ARG 147 H -0.09 0.08 -0.03 -0.55 8.46 7.87 2cmlA1 ARG 147 HA 0.03 0.17 0.60 -0.75 4.34 4.39 2cmlA1 ARG 147 HB2 -0.04 -0.04 0.02 -0.04 1.90 1.80 2cmlA1 ARG 147 HB3 0.00 -0.05 0.03 -0.04 1.80 1.75 2cmlA1 ARG 147 HG2 -0.02 0.14 -0.03 -0.04 1.67 1.72 2cmlA1 ARG 147 HG3 -0.05 0.07 0.03 -0.04 1.67 1.68 2cmlA1 ARG 147 HD2 0.08 -0.07 0.09 -0.04 3.22 3.28 2cmlA1 ARG 147 HD3 0.20 -0.04 -0.06 -0.04 3.22 3.27 2cmlA1 GLY 148 H -0.02 -0.03 -0.54 -0.55 8.43 7.30 2cmlA1 GLY 148 HA2 0.03 0.03 0.43 -0.51 4.01 3.99 2cmlA1 GLY 148 HA3 0.04 -0.05 0.25 -0.51 4.01 3.74 2cmlA1 ARG 149 H -0.01 0.13 0.19 -0.55 8.46 8.22 2cmlA1 ARG 149 HA -0.01 0.12 0.53 -0.75 4.34 4.23 2cmlA1 ARG 149 HB2 -0.14 -0.04 0.15 -0.04 1.90 1.83 2cmlA1 ARG 149 HB3 -0.19 0.04 0.03 -0.04 1.80 1.63 2cmlA1 ARG 149 HG2 -0.03 0.03 0.11 -0.04 1.67 1.74 2cmlA1 ARG 149 HG3 -0.02 0.04 0.11 -0.04 1.67 1.76 2cmlA1 ARG 149 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.14 2cmlA1 ARG 149 HD3 -0.05 0.00 0.04 -0.04 3.22 3.17 2cmlA1 HIS 150 H 0.02 0.01 -0.28 -0.55 8.41 7.61 2cmlA1 HIS 150 HA -0.00 0.17 0.52 -0.75 4.63 4.56 2cmlA1 HIS 150 HB2 -0.04 -0.06 -0.02 -0.04 3.26 3.10 2cmlA1 HIS 150 HB3 -0.04 0.12 0.06 -0.04 3.20 3.29 2cmlA1 HIS 150 HD2 -0.04 -0.08 0.03 -0.04 6.97 6.83 2cmlA1 HIS 150 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.62 2cmlA1 ALA 151 H 0.06 0.42 -0.52 -0.55 8.40 7.82 2cmlA1 ALA 151 HA 0.08 0.03 0.38 -0.75 4.34 4.08 2cmlA1 ALA 151 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2cmlA1 ASN 152 H 0.10 0.23 -0.29 -0.55 8.53 8.02 2cmlA1 ASN 152 HA 0.09 -0.04 0.41 -0.75 4.76 4.47 2cmlA1 ASN 152 HB2 0.05 -0.02 0.14 -0.04 2.88 3.02 2cmlA1 ASN 152 HB3 0.02 0.12 0.15 -0.04 2.79 3.04 2cmlA1 ASN 152 HD21 -0.00 -0.04 0.00 -0.04 7.03 6.94 2cmlA1 ASN 152 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2cmlA1 GLY 153 H 0.06 0.47 0.36 -0.55 8.43 8.77 2cmlA1 GLY 153 HA2 0.04 -0.06 0.40 -0.51 4.01 3.87 2cmlA1 GLY 153 HA3 0.06 0.17 0.71 -0.51 4.01 4.44 2cmlA1 THR 154 H 0.12 0.43 0.13 -0.55 8.28 8.41 2cmlA1 THR 154 HA 0.12 0.19 0.46 -0.75 4.39 4.40 2cmlA1 THR 154 HB 0.09 0.09 0.19 -0.04 4.32 4.65 2cmlA1 THR 154 HG23 0.10 0.02 -0.04 -0.04 1.22 1.26 2cmlA1 ILE 155 H 0.05 0.01 -0.28 -0.55 8.25 7.48 2cmlA1 ILE 155 HA 0.01 0.10 0.52 -0.75 4.18 4.05 2cmlA1 ILE 155 HB -0.02 -0.04 -0.04 -0.04 1.89 1.76 2cmlA1 ILE 155 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.26 2cmlA1 ILE 155 HG13 -0.02 0.05 -0.07 -0.04 1.21 1.13 2cmlA1 ILE 155 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 2cmlA1 ILE 155 HD13 -0.06 0.02 -0.20 -0.04 0.88 0.60 2cmlA1 HIS 156 H 0.14 0.34 -0.20 -0.55 8.41 8.15 2cmlA1 HIS 156 HA -0.03 -0.10 0.36 -0.75 4.63 4.11 2cmlA1 HIS 156 HB2 -0.01 -0.07 0.10 -0.04 3.26 3.25 2cmlA1 HIS 156 HB3 0.02 0.27 0.17 -0.04 3.20 3.61 2cmlA1 HIS 156 HD2 0.02 0.02 -0.12 -0.04 6.97 6.85 2cmlA1 HIS 156 HE1 -0.09 -0.06 0.06 -0.04 7.75 7.62 2cmlA1 ASP 157 H -0.34 0.03 0.17 -0.55 8.40 7.71 2cmlA1 ASP 157 HA -0.13 0.19 0.40 -0.75 4.63 4.34 2cmlA1 ASP 157 HB2 -0.28 -0.09 0.15 -0.04 2.71 2.46 2cmlA1 ASP 157 HB3 -0.23 0.01 -0.01 -0.04 2.70 2.44 2cmlA1 ARG 158 H -0.87 0.12 -0.14 -0.55 8.46 7.02 2cmlA1 ARG 158 HA -0.27 0.19 0.84 -0.75 4.34 4.35 2cmlA1 ARG 158 HB2 -0.63 -0.08 0.07 -0.04 1.90 1.22 2cmlA1 ARG 158 HB3 -1.06 0.02 -0.05 -0.04 1.80 0.66 2cmlA1 ARG 158 HG2 -1.30 0.12 -0.12 -0.04 1.67 0.33 2cmlA1 ARG 158 HG3 -0.61 -0.05 -0.34 -0.04 1.67 0.62 2cmlA1 ARG 158 HD2 -2.49 0.00 -0.10 -0.04 3.22 0.59 2cmlA1 ARG 158 HD3 -1.08 0.05 -0.08 -0.04 3.22 2.08 2cmlA1 SER 159 H 0.13 0.34 0.18 -0.55 8.46 8.56 2cmlA1 SER 159 HA -0.05 0.16 0.51 -0.75 4.49 4.36 2cmlA1 SER 159 HB2 -0.18 0.02 0.15 -0.04 3.95 3.89 2cmlA1 SER 159 HB3 0.14 0.12 -0.21 -0.04 3.93 3.94 2cmlA1 PRO 160 HA -0.11 0.08 0.55 -0.51 4.44 4.45 2cmlA1 PRO 160 HB2 -0.49 0.06 0.01 -0.04 2.28 1.81 2cmlA1 PRO 160 HB3 -0.14 0.01 0.12 -0.04 2.02 1.97 2cmlA1 PRO 160 HG2 -0.27 0.05 0.05 -0.04 2.03 1.81 2cmlA1 PRO 160 HG3 -0.15 0.01 0.02 -0.04 2.03 1.88 2cmlA1 PRO 160 HD2 -1.34 0.15 0.16 -0.04 3.68 2.61 2cmlA1 PRO 160 HD3 -0.27 0.14 0.18 -0.04 3.65 3.66 2cmlA1 PHE 161 H -0.41 -0.01 -0.71 -0.55 8.34 6.66 2cmlA1 PHE 161 HA 0.02 0.18 0.59 -0.75 4.62 4.65 2cmlA1 PHE 161 HB2 0.03 0.18 -0.06 -0.04 3.15 3.25 2cmlA1 PHE 161 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 2cmlA1 PHE 161 HD2 0.03 0.10 -0.15 -0.04 7.28 7.22 2cmlA1 PHE 161 HE2 0.03 0.00 -0.04 -0.04 7.38 7.34 2cmlA1 PHE 161 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 2cmlA1 ARG 162 H 0.05 0.20 -0.30 -0.55 8.46 7.87 2cmlA1 ARG 162 HA 0.07 0.22 0.52 -0.75 4.34 4.40 2cmlA1 ARG 162 HB2 0.14 -0.06 -0.02 -0.04 1.90 1.92 2cmlA1 ARG 162 HB3 0.10 0.10 0.11 -0.04 1.80 2.07 2cmlA1 ARG 162 HG2 0.11 0.04 -0.16 -0.04 1.67 1.62 2cmlA1 ARG 162 HG3 0.11 -0.25 -0.06 -0.04 1.67 1.43 2cmlA1 ARG 162 HD2 0.05 0.00 -0.19 -0.04 3.22 3.04 2cmlA1 ARG 162 HD3 0.16 -0.01 0.08 -0.04 3.22 3.41 2cmlA1 ALA 163 H 0.02 0.29 0.29 -0.55 8.40 8.45 2cmlA1 ALA 163 HA -0.04 -0.11 0.82 -0.75 4.34 4.26 2cmlA1 ALA 163 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 2cmlA1 LEU 164 H -0.06 0.33 0.16 -0.55 8.37 8.25 2cmlA1 LEU 164 HA 0.03 0.28 0.80 -0.75 4.35 4.70 2cmlA1 LEU 164 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2cmlA1 LEU 164 HB3 -0.07 -0.10 0.09 -0.04 1.64 1.51 2cmlA1 LEU 164 HG 0.09 0.00 -0.32 -0.04 1.64 1.37 2cmlA1 LEU 164 HD13 0.09 0.04 -0.14 -0.04 0.93 0.88 2cmlA1 LEU 164 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 2cmlA1 ILE 165 H 0.04 0.62 0.42 -0.55 8.25 8.79 2cmlA1 ILE 165 HA -0.04 0.35 1.01 -0.75 4.18 4.74 2cmlA1 ILE 165 HB 0.06 -0.01 -0.07 -0.04 1.89 1.83 2cmlA1 ILE 165 HG12 0.02 0.01 0.05 -0.04 1.49 1.53 2cmlA1 ILE 165 HG13 0.24 -0.03 0.02 -0.04 1.21 1.40 2cmlA1 ILE 165 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2cmlA1 ILE 165 HD13 -0.22 -0.02 -0.21 -0.04 0.88 0.39 2cmlA1 SER 166 H -0.07 0.53 0.35 -0.55 8.46 8.72 2cmlA1 SER 166 HA -0.82 0.40 0.87 -0.75 4.49 4.19 2cmlA1 SER 166 HB2 -1.42 0.02 0.05 -0.04 3.95 2.56 2cmlA1 SER 166 HB3 -0.92 -0.04 -0.17 -0.04 3.93 2.77 2cmlA1 TRP 167 H -0.70 0.48 0.28 -0.55 7.97 7.49 2cmlA1 TRP 167 HA -0.20 0.13 0.61 -0.75 4.62 4.41 2cmlA1 TRP 167 HB2 -0.14 0.05 0.05 -0.04 3.23 3.15 2cmlA1 TRP 167 HB3 -0.18 0.05 -0.21 -0.04 3.23 2.85 2cmlA1 TRP 167 HD1 -0.11 0.12 -0.34 -0.04 7.22 6.84 2cmlA1 TRP 167 HE1 -0.11 0.31 -0.16 -0.04 10.20 10.20 2cmlA1 TRP 167 HE3 -0.26 -0.08 -0.67 -0.04 7.59 6.54 2cmlA1 TRP 167 HZ2 -0.12 -0.05 -0.15 -0.04 7.44 7.08 2cmlA1 TRP 167 HZ3 -0.19 0.06 -0.43 -0.04 7.13 6.52 2cmlA1 TRP 167 HH2 -0.14 0.02 -0.32 -0.04 7.19 6.71 2cmlA1 GLU 168 H 0.12 0.20 0.13 -0.55 8.60 8.51 2cmlA1 GLU 168 HA -0.12 0.04 0.41 -0.75 4.29 3.86 2cmlA1 GLU 168 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 2cmlA1 GLU 168 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 2cmlA1 GLU 168 HG2 -0.03 0.14 0.03 -0.04 2.34 2.44 2cmlA1 GLU 168 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.30 2cmlA1 MET 169 H -0.15 0.31 0.34 -0.55 8.47 8.42 2cmlA1 MET 169 HA -0.27 -0.04 0.31 -0.75 4.52 3.77 2cmlA1 MET 169 HB2 -0.17 0.12 -0.10 -0.04 2.15 1.97 2cmlA1 MET 169 HB3 -0.08 -0.00 0.13 -0.04 2.03 2.03 2cmlA1 MET 169 HG2 -0.08 0.03 -0.22 -0.04 2.63 2.32 2cmlA1 MET 169 HG3 -0.17 -0.05 -0.14 -0.04 2.56 2.16 2cmlA1 MET 169 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 2cmlA1 GLY 170 H -0.01 0.14 0.07 -0.55 8.43 8.08 2cmlA1 GLY 170 HA2 0.03 -0.08 0.20 -0.51 4.01 3.65 2cmlA1 GLY 170 HA3 0.02 0.14 0.49 -0.51 4.01 4.16 2cmlA1 GLN 171 H 0.13 0.31 -0.21 -0.55 8.47 8.15 2cmlA1 GLN 171 HA 0.07 0.01 0.52 -0.75 4.36 4.21 2cmlA1 GLN 171 HB2 0.29 0.05 -0.04 -0.04 2.15 2.41 2cmlA1 GLN 171 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 2cmlA1 GLN 171 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 2cmlA1 GLN 171 HG3 0.08 0.05 -0.01 -0.04 2.39 2.47 2cmlA1 GLN 171 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 2cmlA1 GLN 171 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2cmlA1 ALA 172 H -0.02 0.07 0.15 -0.55 8.40 8.05 2cmlA1 ALA 172 HA -0.06 0.10 0.67 -0.75 4.34 4.29 2cmlA1 ALA 172 HB3 -0.10 0.04 0.01 -0.04 1.41 1.33 2cmlA1 PRO 173 HA -1.17 0.09 0.49 -0.51 4.44 3.34 2cmlA1 PRO 173 HB2 -0.84 0.01 -0.07 -0.04 2.28 1.35 2cmlA1 PRO 173 HB3 -2.65 0.04 -0.12 -0.04 2.02 -0.75 2cmlA1 PRO 173 HG2 -0.49 0.13 0.05 -0.04 2.03 1.68 2cmlA1 PRO 173 HG3 -0.76 0.04 -0.06 -0.04 2.03 1.20 2cmlA1 PRO 173 HD2 -0.32 0.05 0.13 -0.04 3.68 3.49 2cmlA1 PRO 173 HD3 -0.35 0.12 0.11 -0.04 3.65 3.49 2cmlA1 SER 174 H -0.38 0.15 0.15 -0.55 8.46 7.84 2cmlA1 SER 174 HA -0.31 0.26 1.07 -0.75 4.49 4.76 2cmlA1 SER 174 HB2 -0.32 0.13 0.22 -0.04 3.95 3.93 2cmlA1 SER 174 HB3 -0.15 0.02 -0.04 -0.04 3.93 3.73 2cmlA1 PRO 175 HA -0.27 0.16 0.64 -0.51 4.44 4.45 2cmlA1 PRO 175 HB2 -0.54 0.04 0.01 -0.04 2.28 1.75 2cmlA1 PRO 175 HB3 -0.25 0.05 0.09 -0.04 2.02 1.87 2cmlA1 PRO 175 HG2 -0.40 0.03 0.01 -0.04 2.03 1.62 2cmlA1 PRO 175 HG3 -0.28 0.01 -0.06 -0.04 2.03 1.65 2cmlA1 PRO 175 HD2 -1.04 0.07 0.23 -0.04 3.68 2.90 2cmlA1 PRO 175 HD3 -0.37 0.34 0.22 -0.04 3.65 3.80 2cmlA1 TYR 176 H -0.35 -0.06 -0.57 -0.55 8.29 6.77 2cmlA1 TYR 176 HA -0.06 0.23 0.62 -0.75 4.56 4.60 2cmlA1 TYR 176 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.94 2cmlA1 TYR 176 HB3 -0.05 0.04 0.08 -0.04 2.98 3.01 2cmlA1 TYR 176 HD2 -0.05 0.05 -0.09 -0.04 7.15 7.03 2cmlA1 TYR 176 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.78 2cmlA1 ASN 177 H -0.10 0.09 -0.08 -0.55 8.53 7.90 2cmlA1 ASN 177 HA 0.01 0.29 0.99 -0.75 4.76 5.29 2cmlA1 ASN 177 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 2cmlA1 ASN 177 HB3 0.01 -0.01 -0.09 -0.04 2.79 2.66 2cmlA1 ASN 177 HD21 -0.24 0.48 0.01 -0.04 7.03 7.24 2cmlA1 ASN 177 HD22 0.02 -0.07 0.01 -0.04 7.74 7.66 2cmlA1 THR 178 H -0.07 0.18 -0.11 -0.55 8.28 7.73 2cmlA1 THR 178 HA 0.04 0.27 0.83 -0.75 4.39 4.78 2cmlA1 THR 178 HB -0.06 0.02 -0.08 -0.04 4.32 4.16 2cmlA1 THR 178 HG23 -0.33 -0.05 -0.18 -0.04 1.22 0.61 2cmlA1 ARG 179 H -0.03 0.73 0.32 -0.55 8.46 8.93 2cmlA1 ARG 179 HA -0.06 0.13 0.77 -0.75 4.34 4.42 2cmlA1 ARG 179 HB2 -0.07 -0.01 -0.00 -0.04 1.90 1.78 2cmlA1 ARG 179 HB3 -0.11 -0.10 -0.01 -0.04 1.80 1.55 2cmlA1 ARG 179 HG2 -0.09 0.15 -0.23 -0.04 1.67 1.46 2cmlA1 ARG 179 HG3 -0.05 0.01 -0.02 -0.04 1.67 1.57 2cmlA1 ARG 179 HD2 -0.07 -0.07 -0.14 -0.04 3.22 2.90 2cmlA1 ARG 179 HD3 -0.05 0.03 -0.10 -0.04 3.22 3.06 2cmlA1 VAL 180 H -0.08 0.16 0.04 -0.55 8.24 7.81 2cmlA1 VAL 180 HA -0.11 0.18 0.85 -0.75 4.13 4.30 2cmlA1 VAL 180 HB -0.11 -0.01 0.08 -0.04 2.12 2.04 2cmlA1 VAL 180 HG13 -0.16 0.01 -0.24 -0.04 0.97 0.54 2cmlA1 VAL 180 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 2cmlA1 GLU 181 H -0.16 0.84 0.31 -0.55 8.60 9.04 2cmlA1 GLU 181 HA -0.30 0.07 0.58 -0.75 4.29 3.89 2cmlA1 GLU 181 HB2 -0.12 0.04 -0.03 -0.04 2.09 1.94 2cmlA1 GLU 181 HB3 -0.14 -0.09 -0.12 -0.04 1.99 1.59 2cmlA1 GLU 181 HG2 -0.09 0.09 -0.22 -0.04 2.34 2.08 2cmlA1 GLU 181 HG3 0.14 -0.03 -0.28 -0.04 2.34 2.13 2cmlA1 CYS 182 H -0.30 0.41 0.16 -0.55 8.50 8.22 2cmlA1 CYS 182 HA -0.77 0.10 0.28 -0.75 4.58 3.43 2cmlA1 CYS 182 HB2 -0.11 0.04 0.03 -0.04 2.97 2.88 2cmlA1 CYS 182 HB3 -1.13 0.15 0.04 -0.04 2.97 1.99 2cmlA1 ILE 183 H -0.01 0.18 0.11 -0.55 8.25 7.98 2cmlA1 ILE 183 HA -0.06 0.13 0.97 -0.75 4.18 4.47 2cmlA1 ILE 183 HB 0.02 -0.03 0.11 -0.04 1.89 1.94 2cmlA1 ILE 183 HG12 0.02 -0.10 -0.08 -0.04 1.49 1.29 2cmlA1 ILE 183 HG13 0.04 0.02 -0.04 -0.04 1.21 1.20 2cmlA1 ILE 183 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.85 2cmlA1 ILE 183 HD13 -0.03 0.03 -0.18 -0.04 0.88 0.65 2cmlA1 GLY 184 H -0.07 0.52 0.25 -0.55 8.43 8.59 2cmlA1 GLY 184 HA2 -0.36 -0.05 0.40 -0.51 4.01 3.48 2cmlA1 GLY 184 HA3 -0.32 0.13 0.47 -0.51 4.01 3.77 2cmlA1 TRP 185 H -0.93 0.55 0.33 -0.55 7.97 7.37 2cmlA1 TRP 185 HA -0.01 0.22 0.95 -0.75 4.62 5.02 2cmlA1 TRP 185 HB2 -0.04 0.11 0.27 -0.04 3.23 3.52 2cmlA1 TRP 185 HB3 -0.05 -0.02 0.18 -0.04 3.23 3.30 2cmlA1 TRP 185 HD1 -0.08 0.09 -0.01 -0.04 7.22 7.18 2cmlA1 TRP 185 HE1 -0.06 0.08 -0.08 -0.04 10.20 10.11 2cmlA1 TRP 185 HE3 -0.02 0.02 -0.45 -0.04 7.59 7.09 2cmlA1 TRP 185 HZ2 -0.05 0.06 -0.42 -0.04 7.44 6.98 2cmlA1 TRP 185 HZ3 -0.04 0.11 -0.07 -0.04 7.13 7.08 2cmlA1 TRP 185 HH2 -0.07 -0.05 -0.10 -0.04 7.19 6.93 2cmlA1 SER 186 H -0.12 0.31 0.15 -0.55 8.46 8.26 2cmlA1 SER 186 HA 0.19 0.16 0.53 -0.75 4.49 4.62 2cmlA1 SER 186 HB2 0.57 0.17 -0.11 -0.04 3.95 4.54 2cmlA1 SER 186 HB3 0.03 -0.11 0.09 -0.04 3.93 3.91 2cmlA1 SER 187 H 0.09 0.23 0.16 -0.55 8.46 8.40 2cmlA1 SER 187 HA 0.00 0.30 0.83 -0.75 4.49 4.87 2cmlA1 SER 187 HB2 0.06 0.10 0.08 -0.04 3.95 4.14 2cmlA1 SER 187 HB3 0.07 -0.04 -0.39 -0.04 3.93 3.53 2cmlA1 THR 188 H -0.00 0.56 0.37 -0.55 8.28 8.66 2cmlA1 THR 188 HA -0.20 0.20 0.24 -0.75 4.39 3.87 2cmlA1 THR 188 HB -0.08 -0.09 0.21 -0.04 4.32 4.32 2cmlA1 THR 188 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 2cmlA1 SER 189 H -0.16 0.32 0.19 -0.55 8.46 8.27 2cmlA1 SER 189 HA -0.05 0.37 0.75 -0.75 4.49 4.80 2cmlA1 SER 189 HB2 -0.05 0.06 -0.17 -0.04 3.95 3.75 2cmlA1 SER 189 HB3 -0.38 -0.04 -0.16 -0.04 3.93 3.31 2cmlA1 CYS 190 H 0.00 0.73 0.37 -0.55 8.50 9.06 2cmlA1 CYS 190 HA 0.08 0.08 0.47 -0.75 4.58 4.46 2cmlA1 CYS 190 HB2 0.14 0.03 -0.03 -0.04 2.97 3.07 2cmlA1 CYS 190 HB3 0.05 0.22 0.15 -0.04 2.97 3.35 2cmlA1 HIS 191 H 0.33 0.30 0.22 -0.55 8.41 8.72 2cmlA1 HIS 191 HA 0.09 0.17 0.89 -0.75 4.63 5.03 2cmlA1 HIS 191 HB2 -0.02 0.08 0.04 -0.04 3.26 3.33 2cmlA1 HIS 191 HB3 -0.03 0.06 0.20 -0.04 3.20 3.40 2cmlA1 HIS 191 HD2 -0.10 0.01 -0.19 -0.04 6.97 6.65 2cmlA1 HIS 191 HE1 -0.15 0.26 -0.78 -0.04 7.75 7.04 2cmlA1 ASP 192 H -0.07 0.55 0.27 -0.55 8.40 8.59 2cmlA1 ASP 192 HA 0.33 0.24 0.69 -0.75 4.63 5.13 2cmlA1 ASP 192 HB2 0.27 -0.02 0.14 -0.04 2.71 3.07 2cmlA1 ASP 192 HB3 0.23 0.07 0.00 -0.04 2.70 2.96 2cmlA1 GLY 193 H 0.77 0.11 -0.41 -0.55 8.43 8.34 2cmlA1 GLY 193 HA2 0.50 0.04 0.34 -0.51 4.01 4.38 2cmlA1 GLY 193 HA3 0.49 0.20 0.92 -0.51 4.01 5.11 2cmlA1 MET 194 H 0.19 -0.04 -0.45 -0.55 8.47 7.63 2cmlA1 MET 194 HA 0.00 0.27 0.74 -0.75 4.52 4.78 2cmlA1 MET 194 HB2 0.12 -0.11 0.03 -0.04 2.15 2.15 2cmlA1 MET 194 HB3 -0.04 0.06 -0.09 -0.04 2.03 1.92 2cmlA1 MET 194 HG2 -0.74 -0.06 -0.26 -0.04 2.63 1.52 2cmlA1 MET 194 HG3 -0.66 0.03 -0.10 -0.04 2.56 1.79 2cmlA1 MET 194 HE3 -0.12 0.01 -0.06 -0.04 2.10 1.90 2cmlA1 SER 195 H -0.18 0.05 0.15 -0.55 8.46 7.93 2cmlA1 SER 195 HA -0.34 0.22 0.67 -0.75 4.49 4.28 2cmlA1 SER 195 HB2 -1.08 -0.03 -0.07 -0.04 3.95 2.74 2cmlA1 SER 195 HB3 -0.65 -0.09 0.12 -0.04 3.93 3.26 2cmlA1 ARG 196 H -0.26 0.19 0.16 -0.55 8.46 7.99 2cmlA1 ARG 196 HA -0.15 0.19 1.03 -0.75 4.34 4.65 2cmlA1 ARG 196 HB2 0.15 -0.01 -0.06 -0.04 1.90 1.94 2cmlA1 ARG 196 HB3 0.01 -0.02 0.03 -0.04 1.80 1.77 2cmlA1 ARG 196 HG2 0.04 -0.00 -0.53 -0.04 1.67 1.14 2cmlA1 ARG 196 HG3 0.05 0.08 -0.23 -0.04 1.67 1.53 2cmlA1 ARG 196 HD2 0.15 0.00 -0.19 -0.04 3.22 3.15 2cmlA1 ARG 196 HD3 0.16 0.02 -0.23 -0.04 3.22 3.12 2cmlA1 MET 197 H 0.06 0.74 0.42 -0.55 8.47 9.13 2cmlA1 MET 197 HA 0.15 0.37 1.05 -0.75 4.52 5.34 2cmlA1 MET 197 HB2 0.31 -0.11 0.06 -0.04 2.15 2.36 2cmlA1 MET 197 HB3 0.09 -0.02 0.15 -0.04 2.03 2.21 2cmlA1 MET 197 HG2 -0.08 -0.02 -0.31 -0.04 2.63 2.18 2cmlA1 MET 197 HG3 -0.02 0.16 -0.02 -0.04 2.56 2.64 2cmlA1 MET 197 HE3 -0.06 0.02 -0.20 -0.04 2.10 1.82 2cmlA1 SER 198 H 0.12 0.40 0.22 -0.55 8.46 8.65 2cmlA1 SER 198 HA -0.01 0.24 0.96 -0.75 4.49 4.92 2cmlA1 SER 198 HB2 -0.11 0.07 -0.03 -0.04 3.95 3.84 2cmlA1 SER 198 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.84 2cmlA1 ILE 199 H -0.02 0.63 0.32 -0.55 8.25 8.64 2cmlA1 ILE 199 HA 0.07 0.39 1.12 -0.75 4.18 5.02 2cmlA1 ILE 199 HB -0.05 -0.11 -0.01 -0.04 1.89 1.68 2cmlA1 ILE 199 HG12 -0.19 0.03 -0.24 -0.04 1.49 1.06 2cmlA1 ILE 199 HG13 -0.13 -0.06 -0.44 -0.04 1.21 0.55 2cmlA1 ILE 199 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.61 2cmlA1 ILE 199 HD13 -0.38 -0.00 -0.21 -0.04 0.88 0.25 2cmlA1 CYS 200 H 0.03 0.44 0.29 -0.55 8.50 8.72 2cmlA1 CYS 200 HA -0.09 0.35 1.01 -0.75 4.58 5.10 2cmlA1 CYS 200 HB2 -0.05 -0.02 -0.04 -0.04 2.97 2.82 2cmlA1 CYS 200 HB3 -0.16 0.13 -0.36 -0.04 2.97 2.53 2cmlA1 MET 201 H -0.27 0.40 0.21 -0.55 8.47 8.27 2cmlA1 MET 201 HA -0.37 0.44 0.96 -0.75 4.52 4.80 2cmlA1 MET 201 HB2 -0.56 -0.09 0.10 -0.04 2.15 1.56 2cmlA1 MET 201 HB3 -0.91 0.08 -0.01 -0.04 2.03 1.16 2cmlA1 MET 201 HG2 -0.13 0.09 -0.55 -0.04 2.63 2.01 2cmlA1 MET 201 HG3 -0.20 -0.01 -0.37 -0.04 2.56 1.94 2cmlA1 MET 201 HE3 0.00 0.01 -0.35 -0.04 2.10 1.72 2cmlA1 SER 202 H -0.47 0.44 0.36 -0.55 8.46 8.25 2cmlA1 SER 202 HA -1.52 0.06 0.33 -0.75 4.49 2.60 2cmlA1 SER 202 HB2 -0.20 -0.06 0.15 -0.04 3.95 3.80 2cmlA1 SER 202 HB3 -0.36 0.17 0.00 -0.04 3.93 3.70 2cmlA1 GLY 203 H 0.18 0.12 0.08 -0.55 8.43 8.27 2cmlA1 GLY 203 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 2cmlA1 GLY 203 HA3 0.11 0.23 0.79 -0.51 4.01 4.63 2cmlA1 PRO 204 HA 0.06 0.17 0.53 -0.51 4.44 4.69 2cmlA1 PRO 204 HB2 0.02 -0.07 0.03 -0.04 2.28 2.22 2cmlA1 PRO 204 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 2cmlA1 PRO 204 HG2 0.03 -0.04 -0.13 -0.04 2.03 1.86 2cmlA1 PRO 204 HG3 0.03 0.09 -0.00 -0.04 2.03 2.11 2cmlA1 PRO 204 HD2 0.07 0.26 -0.16 -0.04 3.68 3.81 2cmlA1 PRO 204 HD3 0.06 0.13 0.10 -0.04 3.65 3.89 2cmlA1 ASN 205 H -0.03 0.18 0.12 -0.55 8.53 8.25 2cmlA1 ASN 205 HA -0.06 0.09 0.39 -0.75 4.76 4.43 2cmlA1 ASN 205 HB2 -0.05 0.00 0.11 -0.04 2.88 2.90 2cmlA1 ASN 205 HB3 -0.08 0.02 0.02 -0.04 2.79 2.72 2cmlA1 ASN 205 HD21 -0.12 0.04 0.03 -0.04 7.03 6.94 2cmlA1 ASN 205 HD22 -0.08 0.01 0.03 -0.04 7.74 7.66 2cmlA1 ASN 206 H -0.00 0.07 -0.20 -0.55 8.53 7.84 2cmlA1 ASN 206 HA -0.02 0.39 0.63 -0.75 4.76 5.01 2cmlA1 ASN 206 HB2 -0.01 0.06 0.21 -0.04 2.88 3.10 2cmlA1 ASN 206 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 2cmlA1 ASN 206 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 2cmlA1 ASN 206 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 2cmlA1 ASN 207 H 0.04 0.30 -0.43 -0.55 8.53 7.89 2cmlA1 ASN 207 HA 0.00 0.12 0.75 -0.75 4.76 4.88 2cmlA1 ASN 207 HB2 0.02 -0.14 -0.63 -0.04 2.88 2.08 2cmlA1 ASN 207 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.75 2cmlA1 ASN 207 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2cmlA1 ASN 207 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 2cmlA1 ALA 208 H 0.06 -0.09 0.06 -0.55 8.40 7.88 2cmlA1 ALA 208 HA 0.10 0.22 0.64 -0.75 4.34 4.54 2cmlA1 ALA 208 HB3 0.21 -0.03 0.04 -0.04 1.41 1.59 2cmlA1 SER 209 H -0.13 0.52 0.41 -0.55 8.46 8.71 2cmlA1 SER 209 HA -0.07 0.10 0.64 -0.75 4.49 4.41 2cmlA1 SER 209 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.88 2cmlA1 SER 209 HB3 -0.02 0.08 -0.11 -0.04 3.93 3.83 2cmlA1 ALA 210 H -0.03 0.62 0.27 -0.55 8.40 8.71 2cmlA1 ALA 210 HA -0.09 0.33 0.93 -0.75 4.34 4.76 2cmlA1 ALA 210 HB3 0.02 -0.03 -0.09 -0.04 1.41 1.27 2cmlA1 VAL 211 H 0.03 0.48 0.31 -0.55 8.24 8.50 2cmlA1 VAL 211 HA -0.00 0.28 0.92 -0.75 4.13 4.58 2cmlA1 VAL 211 HB 0.24 -0.03 0.18 -0.04 2.12 2.47 2cmlA1 VAL 211 HG13 -0.23 -0.00 -0.08 -0.04 0.97 0.62 2cmlA1 VAL 211 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.82 2cmlA1 VAL 212 H -0.03 0.80 0.33 -0.55 8.24 8.79 2cmlA1 VAL 212 HA 0.04 0.13 0.77 -0.75 4.13 4.32 2cmlA1 VAL 212 HB -0.03 -0.03 0.23 -0.04 2.12 2.24 2cmlA1 VAL 212 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.40 2cmlA1 VAL 212 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.66 2cmlA1 TRP 213 H 0.36 0.76 0.42 -0.55 7.97 8.97 2cmlA1 TRP 213 HA 0.02 0.26 0.94 -0.75 4.62 5.08 2cmlA1 TRP 213 HB2 -0.01 -0.08 0.14 -0.04 3.23 3.24 2cmlA1 TRP 213 HB3 0.00 -0.09 -0.13 -0.04 3.23 2.97 2cmlA1 TRP 213 HD1 -0.04 0.15 -0.21 -0.04 7.22 7.07 2cmlA1 TRP 213 HE1 -0.04 -0.05 -0.04 -0.04 10.20 10.04 2cmlA1 TRP 213 HE3 -0.00 -0.15 -0.68 -0.04 7.59 6.71 2cmlA1 TRP 213 HZ2 -0.02 -0.07 -0.03 -0.04 7.44 7.28 2cmlA1 TRP 213 HZ3 -0.01 0.13 -0.07 -0.04 7.13 7.15 2cmlA1 TRP 213 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.05 2cmlA1 TYR 214 H 0.23 0.76 0.27 -0.55 8.29 9.00 2cmlA1 TYR 214 HA 0.07 0.18 0.78 -0.75 4.56 4.83 2cmlA1 TYR 214 HB2 0.03 -0.04 -0.36 -0.04 3.06 2.66 2cmlA1 TYR 214 HB3 0.03 0.13 -0.07 -0.04 2.98 3.03 2cmlA1 TYR 214 HD2 0.03 0.07 -0.18 -0.04 7.15 7.03 2cmlA1 TYR 214 HE2 0.05 0.04 -0.08 -0.04 6.85 6.81 2cmlA1 GLY 215 H -0.43 0.33 0.14 -0.55 8.43 7.92 2cmlA1 GLY 215 HA2 -0.21 -0.06 0.36 -0.51 4.01 3.59 2cmlA1 GLY 215 HA3 -0.17 0.12 0.53 -0.51 4.01 3.98 2cmlA1 GLY 216 H 0.08 0.10 -0.20 -0.55 8.43 7.86 2cmlA1 GLY 216 HA2 0.20 0.04 0.21 -0.51 4.01 3.95 2cmlA1 GLY 216 HA3 0.11 0.06 0.43 -0.51 4.01 4.10 2cmlA1 ARG 217 H 0.21 0.17 -0.49 -0.55 8.46 7.80 2cmlA1 ARG 217 HA 0.05 0.20 0.78 -0.75 4.34 4.62 2cmlA1 ARG 217 HB2 0.06 0.09 0.01 -0.04 1.90 2.02 2cmlA1 ARG 217 HB3 -0.02 0.06 -0.10 -0.04 1.80 1.70 2cmlA1 ARG 217 HG2 -0.01 0.00 0.04 -0.04 1.67 1.66 2cmlA1 ARG 217 HG3 0.06 0.05 -0.12 -0.04 1.67 1.62 2cmlA1 ARG 217 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2cmlA1 ARG 217 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2cmlA1 PRO 218 HA -0.92 0.08 0.69 -0.51 4.44 3.78 2cmlA1 PRO 218 HB2 -0.60 0.03 -0.03 -0.04 2.28 1.64 2cmlA1 PRO 218 HB3 -1.67 0.01 0.03 -0.04 2.02 0.35 2cmlA1 PRO 218 HG2 -0.37 0.04 0.10 -0.04 2.03 1.75 2cmlA1 PRO 218 HG3 -0.57 0.02 0.06 -0.04 2.03 1.50 2cmlA1 PRO 218 HD2 -0.29 0.09 0.21 -0.04 3.68 3.65 2cmlA1 PRO 218 HD3 -0.81 0.16 0.14 -0.04 3.65 3.10 2cmlA1 ILE 219 H -0.23 0.56 0.47 -0.55 8.25 8.50 2cmlA1 ILE 219 HA -0.08 0.16 0.88 -0.75 4.18 4.38 2cmlA1 ILE 219 HB -0.01 0.06 0.11 -0.04 1.89 2.02 2cmlA1 ILE 219 HG12 0.04 0.05 -0.01 -0.04 1.49 1.52 2cmlA1 ILE 219 HG13 0.11 -0.08 -0.12 -0.04 1.21 1.08 2cmlA1 ILE 219 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.70 2cmlA1 ILE 219 HD13 0.05 0.04 -0.13 -0.04 0.88 0.80 2cmlA1 THR 220 H -0.09 0.33 0.38 -0.55 8.28 8.36 2cmlA1 THR 220 HA -0.01 0.16 0.91 -0.75 4.39 4.70 2cmlA1 THR 220 HB 0.09 -0.05 0.10 -0.04 4.32 4.41 2cmlA1 THR 220 HG23 0.12 -0.02 -0.08 -0.04 1.22 1.20 2cmlA1 GLU 221 H 0.01 0.24 0.23 -0.55 8.60 8.53 2cmlA1 GLU 221 HA 0.01 0.35 0.91 -0.75 4.29 4.81 2cmlA1 GLU 221 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.07 2cmlA1 GLU 221 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 2cmlA1 GLU 221 HG2 -0.05 -0.00 -0.05 -0.04 2.34 2.20 2cmlA1 GLU 221 HG3 -0.07 0.05 -0.11 -0.04 2.34 2.17 2cmlA1 ILE 222 H 0.04 0.57 0.22 -0.55 8.25 8.53 2cmlA1 ILE 222 HA 0.10 0.24 0.89 -0.75 4.18 4.65 2cmlA1 ILE 222 HB 0.15 -0.14 0.04 -0.04 1.89 1.90 2cmlA1 ILE 222 HG12 0.15 0.10 -0.19 -0.04 1.49 1.51 2cmlA1 ILE 222 HG13 0.15 -0.10 -0.62 -0.04 1.21 0.60 2cmlA1 ILE 222 HG23 0.33 0.04 -0.14 -0.04 0.93 1.11 2cmlA1 ILE 222 HD13 0.32 -0.01 -0.19 -0.04 0.88 0.96 2cmlA1 PRO 223 HA -0.00 0.14 0.85 -0.51 4.44 4.92 2cmlA1 PRO 223 HB2 0.03 0.14 0.03 -0.04 2.28 2.44 2cmlA1 PRO 223 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 2cmlA1 PRO 223 HG2 0.10 0.06 0.00 -0.04 2.03 2.15 2cmlA1 PRO 223 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 2cmlA1 PRO 223 HD2 0.11 0.08 0.18 -0.04 3.68 4.01 2cmlA1 PRO 223 HD3 0.06 0.13 0.04 -0.04 3.65 3.83 2cmlA1 SER 224 H -0.07 0.48 0.19 -0.55 8.46 8.52 2cmlA1 SER 224 HA -0.49 -0.05 0.41 -0.75 4.49 3.60 2cmlA1 SER 224 HB2 -0.10 0.28 0.11 -0.04 3.95 4.21 2cmlA1 SER 224 HB3 -0.08 0.10 0.01 -0.04 3.93 3.93 2cmlA1 TRP 225 H -0.91 0.05 0.18 -0.55 7.97 6.75 2cmlA1 TRP 225 HA 0.01 0.26 0.81 -0.75 4.62 4.95 2cmlA1 TRP 225 HB2 0.00 0.02 0.04 -0.04 3.23 3.25 2cmlA1 TRP 225 HB3 0.01 0.07 0.02 -0.04 3.23 3.29 2cmlA1 TRP 225 HD1 0.00 0.02 -0.16 -0.04 7.22 7.04 2cmlA1 TRP 225 HE1 -0.01 0.46 0.08 -0.04 10.20 10.69 2cmlA1 TRP 225 HE3 0.01 0.16 -0.08 -0.04 7.59 7.64 2cmlA1 TRP 225 HZ2 -0.01 0.05 -0.24 -0.04 7.44 7.20 2cmlA1 TRP 225 HZ3 0.02 0.00 -0.15 -0.04 7.13 6.96 2cmlA1 TRP 225 HH2 0.01 -0.02 -0.15 -0.04 7.19 6.98 2cmlA1 ALA 226 H -0.31 -0.16 0.06 -0.55 8.40 7.44 2cmlA1 ALA 226 HA 0.10 0.31 0.84 -0.75 4.34 4.83 2cmlA1 ALA 226 HB3 0.10 -0.01 -0.11 -0.04 1.41 1.36 2cmlA1 GLY 227 H -0.12 -0.13 -0.15 -0.55 8.43 7.49 2cmlA1 GLY 227 HA2 -0.05 0.05 0.11 -0.51 4.01 3.61 2cmlA1 GLY 227 HA3 -0.02 0.15 0.24 -0.51 4.01 3.88 2cmlA1 ASN 228 H -0.11 -0.10 -0.25 -0.55 8.53 7.52 2cmlA1 ASN 228 HA -0.05 0.23 0.74 -0.75 4.76 4.93 2cmlA1 ASN 228 HB2 -0.04 0.16 -0.34 -0.04 2.88 2.63 2cmlA1 ASN 228 HB3 -0.04 -0.18 0.00 -0.04 2.79 2.53 2cmlA1 ASN 228 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.78 2cmlA1 ASN 228 HD22 -0.04 0.03 -0.13 -0.04 7.74 7.56 2cmlA1 ILE 229 H -0.04 0.72 0.23 -0.55 8.25 8.61 2cmlA1 ILE 229 HA 0.06 0.05 0.36 -0.75 4.18 3.90 2cmlA1 ILE 229 HB -0.07 0.12 -0.01 -0.04 1.89 1.90 2cmlA1 ILE 229 HG12 -0.21 -0.04 0.07 -0.04 1.49 1.27 2cmlA1 ILE 229 HG13 -0.10 -0.09 -0.14 -0.04 1.21 0.84 2cmlA1 ILE 229 HG23 -0.26 0.01 -0.03 -0.04 0.93 0.61 2cmlA1 ILE 229 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.64 2cmlA1 LEU 230 H -0.06 -0.12 -0.13 -0.55 8.37 7.51 2cmlA1 LEU 230 HA -0.23 0.27 0.78 -0.75 4.35 4.40 2cmlA1 LEU 230 HB2 -0.39 -0.18 0.07 -0.04 1.64 1.11 2cmlA1 LEU 230 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.41 2cmlA1 LEU 230 HG -0.19 0.03 -0.37 -0.04 1.64 1.06 2cmlA1 LEU 230 HD13 -0.87 0.01 -0.09 -0.04 0.93 -0.06 2cmlA1 LEU 230 HD23 -0.22 -0.02 -0.32 -0.04 0.89 0.28 2cmlA1 ARG 231 H -0.03 0.49 0.41 -0.55 8.46 8.77 2cmlA1 ARG 231 HA 0.13 0.02 0.63 -0.75 4.34 4.36 2cmlA1 ARG 231 HB2 0.14 -0.05 0.11 -0.04 1.90 2.07 2cmlA1 ARG 231 HB3 0.27 0.07 -0.12 -0.04 1.80 1.98 2cmlA1 ARG 231 HG2 0.05 0.22 0.11 -0.04 1.67 2.00 2cmlA1 ARG 231 HG3 0.06 -0.12 -0.04 -0.04 1.67 1.53 2cmlA1 ARG 231 HD2 0.08 -0.06 -0.01 -0.04 3.22 3.18 2cmlA1 ARG 231 HD3 0.04 0.11 0.01 -0.04 3.22 3.34 2cmlA1 THR 232 H 0.09 0.17 0.12 -0.55 8.28 8.11 2cmlA1 THR 232 HA 0.05 0.24 0.91 -0.75 4.39 4.83 2cmlA1 THR 232 HB 0.04 0.03 -0.34 -0.04 4.32 4.01 2cmlA1 THR 232 HG23 0.01 0.02 -0.33 -0.04 1.22 0.88 2cmlA1 GLN 233 H -0.01 0.13 0.16 -0.55 8.47 8.21 2cmlA1 GLN 233 HA -0.01 -0.16 0.28 -0.75 4.36 3.71 2cmlA1 GLN 233 HB2 -0.10 0.06 0.29 -0.04 2.15 2.35 2cmlA1 GLN 233 HB3 -0.07 0.34 0.15 -0.04 2.02 2.40 2cmlA1 GLN 233 HG2 -0.03 -0.13 0.14 -0.04 2.40 2.34 2cmlA1 GLN 233 HG3 -0.02 0.02 0.21 -0.04 2.39 2.56 2cmlA1 GLN 233 HE21 -0.04 -0.07 0.09 -0.04 6.97 6.91 2cmlA1 GLN 233 HE22 -0.08 0.19 -0.12 -0.04 7.69 7.63 2cmlA1 GLU 234 H -0.01 0.42 0.16 -0.55 8.60 8.62 2cmlA1 GLU 234 HA 0.08 -0.03 0.35 -0.75 4.29 3.94 2cmlA1 GLU 234 HB2 0.18 0.17 0.41 -0.04 2.09 2.81 2cmlA1 GLU 234 HB3 0.28 -0.03 0.25 -0.04 1.99 2.44 2cmlA1 GLU 234 HG2 0.13 0.13 -0.34 -0.04 2.34 2.22 2cmlA1 GLU 234 HG3 0.32 -0.03 0.08 -0.04 2.34 2.66 2cmlA1 SER 235 H -0.30 0.19 -0.03 -0.55 8.46 7.77 2cmlA1 SER 235 HA -1.23 0.03 0.16 -0.75 4.49 2.70 2cmlA1 SER 235 HB2 0.10 -0.11 0.25 -0.04 3.95 4.15 2cmlA1 SER 235 HB3 0.12 0.19 0.02 -0.04 3.93 4.23 2cmlA1 GLU 236 H -0.18 0.19 0.26 -0.55 8.60 8.32 2cmlA1 GLU 236 HA -0.25 -0.02 0.55 -0.75 4.29 3.82 2cmlA1 GLU 236 HB2 0.02 0.04 0.40 -0.04 2.09 2.51 2cmlA1 GLU 236 HB3 0.03 0.06 0.33 -0.04 1.99 2.37 2cmlA1 GLU 236 HG2 0.20 0.15 0.40 -0.04 2.34 3.04 2cmlA1 GLU 236 HG3 0.14 0.12 0.02 -0.04 2.34 2.58 2cmlA1 CYS 237 H -0.06 0.16 0.17 -0.55 8.50 8.22 2cmlA1 CYS 237 HA -0.02 0.19 0.86 -0.75 4.58 4.86 2cmlA1 CYS 237 HB2 0.01 0.07 0.06 -0.04 2.97 3.07 2cmlA1 CYS 237 HB3 -0.02 0.00 0.11 -0.04 2.97 3.02 2cmlA1 VAL 238 H 0.00 0.39 0.14 -0.55 8.24 8.22 2cmlA1 VAL 238 HA -0.02 0.09 0.81 -0.75 4.13 4.26 2cmlA1 VAL 238 HB -0.06 0.01 -0.11 -0.04 2.12 1.92 2cmlA1 VAL 238 HG13 -0.32 0.00 -0.05 -0.04 0.97 0.56 2cmlA1 VAL 238 HG23 0.05 0.01 -0.48 -0.04 0.95 0.49 2cmlA1 CYS 239 H -0.07 0.18 0.13 -0.55 8.50 8.20 2cmlA1 CYS 239 HA 0.04 0.38 0.85 -0.75 4.58 5.10 2cmlA1 CYS 239 HB2 0.13 0.03 0.02 -0.04 2.97 3.11 2cmlA1 CYS 239 HB3 0.09 -0.03 -0.19 -0.04 2.97 2.79 2cmlA1 HIS 240 H 0.08 0.84 0.22 -0.55 8.41 9.01 2cmlA1 HIS 240 HA -0.02 0.12 0.60 -0.75 4.63 4.58 2cmlA1 HIS 240 HB2 -0.04 0.01 -0.11 -0.04 3.26 3.08 2cmlA1 HIS 240 HB3 -0.01 0.09 0.07 -0.04 3.20 3.30 2cmlA1 HIS 240 HD2 -0.01 0.07 -0.25 -0.04 6.97 6.74 2cmlA1 HIS 240 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 2cmlA1 LYS 241 H -0.19 0.73 0.27 -0.55 8.42 8.68 2cmlA1 LYS 241 HA -0.11 0.06 0.27 -0.75 4.32 3.77 2cmlA1 LYS 241 HB2 -0.27 0.10 -0.20 -0.04 1.87 1.46 2cmlA1 LYS 241 HB3 -0.16 0.03 0.20 -0.04 1.79 1.82 2cmlA1 LYS 241 HG2 -0.20 0.05 0.02 -0.04 1.46 1.29 2cmlA1 LYS 241 HG3 -0.95 -0.13 0.00 -0.04 1.46 0.34 2cmlA1 LYS 241 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.51 2cmlA1 LYS 241 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.53 2cmlA1 LYS 241 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2cmlA1 LYS 241 HE3 -0.06 0.03 0.04 -0.04 2.99 2.96 2cmlA1 GLY 242 H -0.18 0.12 -0.26 -0.55 8.43 7.56 2cmlA1 GLY 242 HA2 -0.75 -0.08 0.35 -0.51 4.01 3.01 2cmlA1 GLY 242 HA3 -1.21 0.14 0.62 -0.51 4.01 3.05 2cmlA1 VAL 243 H -0.13 0.53 -0.40 -0.55 8.24 7.68 2cmlA1 VAL 243 HA -0.03 0.29 0.99 -0.75 4.13 4.63 2cmlA1 VAL 243 HB 0.03 0.14 0.20 -0.04 2.12 2.45 2cmlA1 VAL 243 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.87 2cmlA1 VAL 243 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2cmlA1 CYS 244 H 0.09 0.76 0.31 -0.55 8.50 9.11 2cmlA1 CYS 244 HA 0.07 0.35 1.05 -0.75 4.58 5.30 2cmlA1 CYS 244 HB2 0.14 -0.09 0.06 -0.04 2.97 3.04 2cmlA1 CYS 244 HB3 0.08 0.02 -0.19 -0.04 2.97 2.83 2cmlA1 PRO 245 HA -0.20 0.29 0.84 -0.51 4.44 4.87 2cmlA1 PRO 245 HB2 -0.18 -0.02 -0.18 -0.04 2.28 1.86 2cmlA1 PRO 245 HB3 -0.60 0.03 -0.11 -0.04 2.02 1.29 2cmlA1 PRO 245 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.95 2cmlA1 PRO 245 HG3 0.18 0.02 -0.09 -0.04 2.03 2.10 2cmlA1 PRO 245 HD2 0.01 0.33 0.33 -0.04 3.68 4.30 2cmlA1 PRO 245 HD3 0.07 0.21 0.13 -0.04 3.65 4.03 2cmlA1 VAL 246 H -0.14 0.61 0.30 -0.55 8.24 8.46 2cmlA1 VAL 246 HA -0.02 0.10 0.83 -0.75 4.13 4.29 2cmlA1 VAL 246 HB 0.27 -0.00 0.01 -0.04 2.12 2.36 2cmlA1 VAL 246 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2cmlA1 VAL 246 HG23 0.08 0.02 -0.32 -0.04 0.95 0.69 2cmlA1 VAL 247 H -0.04 0.16 0.12 -0.55 8.24 7.92 2cmlA1 VAL 247 HA -0.08 0.26 0.96 -0.75 4.13 4.52 2cmlA1 VAL 247 HB -0.04 -0.08 0.02 -0.04 2.12 1.99 2cmlA1 VAL 247 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.68 2cmlA1 VAL 247 HG23 -0.10 0.00 -0.10 -0.04 0.95 0.71 2cmlA1 MET 248 H 0.06 0.62 0.35 -0.55 8.47 8.95 2cmlA1 MET 248 HA 0.10 0.21 1.01 -0.75 4.52 5.08 2cmlA1 MET 248 HB2 0.47 -0.05 -0.01 -0.04 2.15 2.52 2cmlA1 MET 248 HB3 0.25 0.05 0.03 -0.04 2.03 2.32 2cmlA1 MET 248 HG2 0.12 -0.00 -0.30 -0.04 2.63 2.41 2cmlA1 MET 248 HG3 0.15 -0.02 -0.48 -0.04 2.56 2.17 2cmlA1 MET 248 HE3 0.28 -0.01 -0.21 -0.04 2.10 2.13 2cmlA1 THR 249 H 0.09 0.62 0.39 -0.55 8.28 8.83 2cmlA1 THR 249 HA 0.22 0.19 0.90 -0.75 4.39 4.95 2cmlA1 THR 249 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 2cmlA1 THR 249 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.97 2cmlA1 ASP 250 H 0.16 0.41 0.15 -0.55 8.40 8.56 2cmlA1 ASP 250 HA -0.15 0.26 0.47 -0.75 4.63 4.46 2cmlA1 ASP 250 HB2 -1.02 0.05 -0.12 -0.04 2.71 1.59 2cmlA1 ASP 250 HB3 -0.62 0.06 0.13 -0.04 2.70 2.23 2cmlA1 GLY 251 H -0.05 0.70 0.14 -0.55 8.43 8.68 2cmlA1 GLY 251 HA2 -0.02 0.02 0.31 -0.51 4.01 3.80 2cmlA1 GLY 251 HA3 0.01 0.10 0.90 -0.51 4.01 4.50 2cmlA1 PRO 252 HA -0.04 -0.03 0.28 -0.51 4.44 4.14 2cmlA1 PRO 252 HB2 -0.19 0.00 -0.12 -0.04 2.28 1.94 2cmlA1 PRO 252 HB3 -0.12 -0.04 0.04 -0.04 2.02 1.87 2cmlA1 PRO 252 HG2 -0.13 0.09 0.02 -0.04 2.03 1.98 2cmlA1 PRO 252 HG3 -0.07 0.00 0.05 -0.04 2.03 1.97 2cmlA1 PRO 252 HD2 -0.06 0.38 0.21 -0.04 3.68 4.17 2cmlA1 PRO 252 HD3 -0.04 0.06 0.22 -0.04 3.65 3.85 2cmlA1 ALA 253 H -0.03 0.09 0.14 -0.55 8.40 8.05 2cmlA1 ALA 253 HA 0.10 0.15 0.62 -0.75 4.34 4.46 2cmlA1 ALA 253 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2cmlA1 ASN 254 H -0.13 -0.06 -0.13 -0.55 8.53 7.66 2cmlA1 ASN 254 HA -0.08 0.35 0.52 -0.75 4.76 4.80 2cmlA1 ASN 254 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 2cmlA1 ASN 254 HB3 -0.02 0.03 -0.06 -0.04 2.79 2.70 2cmlA1 ASN 254 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.92 2cmlA1 ASN 254 HD22 -0.02 0.05 -0.00 -0.04 7.74 7.73 2cmlA1 ASN 255 H -0.45 0.28 -0.29 -0.55 8.53 7.53 2cmlA1 ASN 255 HA -2.34 0.13 0.51 -0.75 4.76 2.30 2cmlA1 ASN 255 HB2 -0.36 -0.04 -0.25 -0.04 2.88 2.18 2cmlA1 ASN 255 HB3 -0.44 0.13 -0.03 -0.04 2.79 2.41 2cmlA1 ASN 255 HD21 0.09 -0.03 0.06 -0.04 7.03 7.10 2cmlA1 ASN 255 HD22 -0.09 0.09 0.05 -0.04 7.74 7.75 2cmlA1 ARG 256 H -1.49 0.08 0.11 -0.55 8.46 6.61 2cmlA1 ARG 256 HA -0.20 0.11 0.52 -0.75 4.34 4.02 2cmlA1 ARG 256 HB2 -0.39 -0.06 0.18 -0.04 1.90 1.59 2cmlA1 ARG 256 HB3 -0.15 -0.02 0.05 -0.04 1.80 1.64 2cmlA1 ARG 256 HG2 0.08 0.14 0.11 -0.04 1.67 1.96 2cmlA1 ARG 256 HG3 0.28 0.01 0.10 -0.04 1.67 2.03 2cmlA1 ARG 256 HD2 0.13 -0.05 0.03 -0.04 3.22 3.29 2cmlA1 ARG 256 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2cmlA1 ALA 257 H 0.05 0.13 0.25 -0.55 8.40 8.28 2cmlA1 ALA 257 HA -0.00 0.13 0.79 -0.75 4.34 4.50 2cmlA1 ALA 257 HB3 -0.00 0.06 -0.14 -0.04 1.41 1.28 2cmlA1 ALA 258 H 0.12 0.58 0.26 -0.55 8.40 8.81 2cmlA1 ALA 258 HA 0.09 0.15 0.93 -0.75 4.34 4.76 2cmlA1 ALA 258 HB3 0.24 0.01 0.09 -0.04 1.41 1.71 2cmlA1 THR 259 H 0.06 0.23 0.13 -0.55 8.28 8.15 2cmlA1 THR 259 HA 0.16 0.31 0.87 -0.75 4.39 4.97 2cmlA1 THR 259 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2cmlA1 THR 259 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 2cmlA1 LYS 260 H 0.10 0.51 0.34 -0.55 8.42 8.82 2cmlA1 LYS 260 HA -0.18 0.21 0.94 -0.75 4.32 4.53 2cmlA1 LYS 260 HB2 -0.39 -0.06 -0.04 -0.04 1.87 1.34 2cmlA1 LYS 260 HB3 -0.38 0.01 -0.04 -0.04 1.79 1.33 2cmlA1 LYS 260 HG2 -0.57 0.02 -0.36 -0.04 1.46 0.52 2cmlA1 LYS 260 HG3 -1.72 -0.00 -0.18 -0.04 1.46 -0.48 2cmlA1 LYS 260 HD2 -0.93 -0.02 -0.14 -0.04 1.69 0.56 2cmlA1 LYS 260 HD3 -0.53 -0.01 -0.22 -0.04 1.68 0.87 2cmlA1 LYS 260 HE2 -1.51 -0.01 -0.10 -0.04 2.99 1.33 2cmlA1 LYS 260 HE3 -0.56 0.01 -0.11 -0.04 2.99 2.29 2cmlA1 ILE 261 H -0.20 0.70 0.23 -0.55 8.25 8.44 2cmlA1 ILE 261 HA -0.24 0.21 0.96 -0.75 4.18 4.35 2cmlA1 ILE 261 HB -0.25 -0.01 -0.05 -0.04 1.89 1.54 2cmlA1 ILE 261 HG12 -0.75 0.03 -0.22 -0.04 1.49 0.51 2cmlA1 ILE 261 HG13 -0.52 -0.01 -0.21 -0.04 1.21 0.42 2cmlA1 ILE 261 HG23 -0.65 -0.01 -0.30 -0.04 0.93 -0.06 2cmlA1 ILE 261 HD13 -0.29 -0.04 -0.42 -0.04 0.88 0.09 2cmlA1 ILE 262 H -0.22 0.66 0.26 -0.55 8.25 8.40 2cmlA1 ILE 262 HA -0.23 0.27 1.08 -0.75 4.18 4.54 2cmlA1 ILE 262 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 2cmlA1 ILE 262 HG12 -0.18 0.02 -0.06 -0.04 1.49 1.23 2cmlA1 ILE 262 HG13 -0.14 -0.09 -0.45 -0.04 1.21 0.48 2cmlA1 ILE 262 HG23 -0.65 0.01 -0.14 -0.04 0.93 0.12 2cmlA1 ILE 262 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.80 2cmlA1 TYR 263 H -0.15 0.59 0.29 -0.55 8.29 8.47 2cmlA1 TYR 263 HA -0.10 0.11 0.67 -0.75 4.56 4.49 2cmlA1 TYR 263 HB2 -0.14 -0.05 0.10 -0.04 3.06 2.93 2cmlA1 TYR 263 HB3 -0.09 0.05 -0.08 -0.04 2.98 2.82 2cmlA1 TYR 263 HD2 -0.08 0.05 -0.22 -0.04 7.15 6.85 2cmlA1 TYR 263 HE2 -0.04 0.01 -0.28 -0.04 6.85 6.50 2cmlA1 PHE 264 H 0.14 0.53 0.16 -0.55 8.34 8.62 2cmlA1 PHE 264 HA -0.01 0.29 0.86 -0.75 4.62 5.00 2cmlA1 PHE 264 HB2 -0.01 0.07 0.04 -0.04 3.15 3.21 2cmlA1 PHE 264 HB3 -0.03 -0.17 -0.17 -0.04 3.06 2.64 2cmlA1 PHE 264 HD2 -0.02 0.12 -0.41 -0.04 7.28 6.93 2cmlA1 PHE 264 HE2 0.00 0.01 -0.21 -0.04 7.38 7.14 2cmlA1 PHE 264 HZ 0.03 -0.01 -0.21 -0.04 7.32 7.09 2cmlA1 LYS 265 H 0.05 0.72 0.18 -0.55 8.42 8.82 2cmlA1 LYS 265 HA -0.08 0.28 0.55 -0.75 4.32 4.32 2cmlA1 LYS 265 HB2 -0.08 0.05 -0.01 -0.04 1.87 1.79 2cmlA1 LYS 265 HB3 -0.06 0.02 0.07 -0.04 1.79 1.77 2cmlA1 LYS 265 HG2 -0.11 -0.04 -0.19 -0.04 1.46 1.08 2cmlA1 LYS 265 HG3 -0.24 0.06 0.02 -0.04 1.46 1.26 2cmlA1 LYS 265 HD2 -0.12 0.03 -0.07 -0.04 1.69 1.49 2cmlA1 LYS 265 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.50 2cmlA1 LYS 265 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 2cmlA1 LYS 265 HE3 -0.35 0.01 0.02 -0.04 2.99 2.62 2cmlA1 GLU 266 H -0.29 0.20 0.09 -0.55 8.60 8.06 2cmlA1 GLU 266 HA -1.91 -0.02 0.28 -0.75 4.29 1.89 2cmlA1 GLU 266 HB2 -0.21 0.14 0.04 -0.04 2.09 2.02 2cmlA1 GLU 266 HB3 -0.45 0.03 0.16 -0.04 1.99 1.69 2cmlA1 GLU 266 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.20 2cmlA1 GLU 266 HG3 -0.13 -0.06 -0.08 -0.04 2.34 2.03 2cmlA1 GLY 267 H -0.18 0.03 -0.37 -0.55 8.43 7.37 2cmlA1 GLY 267 HA2 -0.03 -0.02 0.08 -0.51 4.01 3.53 2cmlA1 GLY 267 HA3 -0.00 0.11 0.23 -0.51 4.01 3.84 2cmlA1 LYS 268 H 0.00 0.51 -0.47 -0.55 8.42 7.90 2cmlA1 LYS 268 HA 0.09 0.11 0.66 -0.75 4.32 4.42 2cmlA1 LYS 268 HB2 -0.01 0.09 0.05 -0.04 1.87 1.96 2cmlA1 LYS 268 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2cmlA1 LYS 268 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 2cmlA1 LYS 268 HG3 -0.01 0.07 -0.14 -0.04 1.46 1.33 2cmlA1 LYS 268 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 2cmlA1 LYS 268 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2cmlA1 LYS 268 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2cmlA1 LYS 268 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2cmlA1 ILE 269 H 0.04 0.14 0.11 -0.55 8.25 7.99 2cmlA1 ILE 269 HA -0.33 0.11 0.53 -0.75 4.18 3.74 2cmlA1 ILE 269 HB -0.05 0.00 0.10 -0.04 1.89 1.90 2cmlA1 ILE 269 HG12 -0.29 -0.00 -0.09 -0.04 1.49 1.07 2cmlA1 ILE 269 HG13 0.08 -0.03 -0.04 -0.04 1.21 1.18 2cmlA1 ILE 269 HG23 -0.15 0.01 -0.29 -0.04 0.93 0.46 2cmlA1 ILE 269 HD13 0.04 0.00 -0.05 -0.04 0.88 0.84 2cmlA1 GLN 270 H -0.16 0.68 0.39 -0.55 8.47 8.84 2cmlA1 GLN 270 HA -0.06 0.13 0.76 -0.75 4.36 4.44 2cmlA1 GLN 270 HB2 -0.04 -0.00 -0.05 -0.04 2.15 2.01 2cmlA1 GLN 270 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.89 2cmlA1 GLN 270 HG2 -0.04 -0.00 -0.20 -0.04 2.40 2.12 2cmlA1 GLN 270 HG3 -0.05 -0.01 -0.19 -0.04 2.39 2.11 2cmlA1 GLN 270 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.82 2cmlA1 GLN 270 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.55 2cmlA1 LYS 271 H -0.08 0.28 0.22 -0.55 8.42 8.29 2cmlA1 LYS 271 HA -0.06 0.11 0.61 -0.75 4.32 4.23 2cmlA1 LYS 271 HB2 -0.12 0.10 -0.22 -0.04 1.87 1.60 2cmlA1 LYS 271 HB3 -0.01 -0.10 -0.09 -0.04 1.79 1.56 2cmlA1 LYS 271 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 2cmlA1 LYS 271 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 2cmlA1 LYS 271 HD2 -0.21 -0.02 -0.00 -0.04 1.69 1.42 2cmlA1 LYS 271 HD3 -0.42 0.00 -0.03 -0.04 1.68 1.19 2cmlA1 LYS 271 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.84 2cmlA1 LYS 271 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.83 2cmlA1 ILE 272 H -0.05 0.24 0.18 -0.55 8.25 8.06 2cmlA1 ILE 272 HA -0.08 0.28 0.88 -0.75 4.18 4.50 2cmlA1 ILE 272 HB -0.12 -0.02 0.05 -0.04 1.89 1.77 2cmlA1 ILE 272 HG12 -0.17 0.02 -0.01 -0.04 1.49 1.29 2cmlA1 ILE 272 HG13 -0.12 -0.08 -0.34 -0.04 1.21 0.63 2cmlA1 ILE 272 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.43 2cmlA1 ILE 272 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.65 2cmlA1 GLU 273 H -0.11 0.41 0.22 -0.55 8.60 8.57 2cmlA1 GLU 273 HA -0.02 0.17 1.01 -0.75 4.29 4.70 2cmlA1 GLU 273 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 2cmlA1 GLU 273 HB3 0.14 0.11 -0.15 -0.04 1.99 2.05 2cmlA1 GLU 273 HG2 0.06 0.05 -0.04 -0.04 2.34 2.37 2cmlA1 GLU 273 HG3 0.20 -0.02 -0.30 -0.04 2.34 2.18 2cmlA1 GLU 274 H -0.04 0.13 0.14 -0.55 8.60 8.29 2cmlA1 GLU 274 HA -0.12 0.10 0.73 -0.75 4.29 4.25 2cmlA1 GLU 274 HB2 -0.03 -0.07 0.14 -0.04 2.09 2.09 2cmlA1 GLU 274 HB3 -0.01 0.20 -0.06 -0.04 1.99 2.07 2cmlA1 GLU 274 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 2cmlA1 GLU 274 HG3 -0.17 -0.05 0.01 -0.04 2.34 2.10 2cmlA1 LEU 275 H -0.04 0.75 0.30 -0.55 8.37 8.83 2cmlA1 LEU 275 HA 0.08 -0.07 0.36 -0.75 4.35 3.97 2cmlA1 LEU 275 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 2cmlA1 LEU 275 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 2cmlA1 LEU 275 HG 0.09 0.16 -0.28 -0.04 1.64 1.58 2cmlA1 LEU 275 HD13 0.05 -0.05 -0.11 -0.04 0.93 0.77 2cmlA1 LEU 275 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.65 2cmlA1 ALA 276 H 0.78 0.06 0.11 -0.55 8.40 8.80 2cmlA1 ALA 276 HA 0.04 0.21 0.77 -0.75 4.34 4.60 2cmlA1 ALA 276 HB3 -0.19 0.00 0.09 -0.04 1.41 1.27 2cmlA1 GLY 277 H -0.01 0.10 0.16 -0.55 8.43 8.13 2cmlA1 GLY 277 HA2 -0.00 0.01 0.43 -0.51 4.01 3.94 2cmlA1 GLY 277 HA3 0.01 -0.04 0.72 -0.51 4.01 4.19 2cmlA1 ASN 278 H 0.04 0.45 0.17 -0.55 8.53 8.65 2cmlA1 ASN 278 HA 0.08 0.22 0.57 -0.75 4.76 4.88 2cmlA1 ASN 278 HB2 0.10 -0.02 0.16 -0.04 2.88 3.08 2cmlA1 ASN 278 HB3 0.12 0.16 0.12 -0.04 2.79 3.15 2cmlA1 ASN 278 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 2cmlA1 ASN 278 HD22 0.05 -0.00 0.08 -0.04 7.74 7.83 2cmlA1 ALA 279 H 0.01 0.00 -0.35 -0.55 8.40 7.51 2cmlA1 ALA 279 HA -0.20 0.04 0.40 -0.75 4.34 3.82 2cmlA1 ALA 279 HB3 -0.15 0.04 -0.03 -0.04 1.41 1.22 2cmlA1 GLN 280 H 0.30 0.08 0.12 -0.55 8.47 8.44 2cmlA1 GLN 280 HA 0.23 0.23 0.55 -0.75 4.36 4.61 2cmlA1 GLN 280 HB2 0.22 -0.06 0.08 -0.04 2.15 2.35 2cmlA1 GLN 280 HB3 0.23 -0.04 0.04 -0.04 2.02 2.21 2cmlA1 GLN 280 HG2 0.13 0.02 -0.06 -0.04 2.40 2.45 2cmlA1 GLN 280 HG3 0.18 0.22 -0.04 -0.04 2.39 2.70 2cmlA1 GLN 280 HE21 -0.11 -0.03 0.05 -0.04 6.97 6.83 2cmlA1 GLN 280 HE22 -0.01 0.12 0.07 -0.04 7.69 7.83 2cmlA1 HIS 281 H 0.23 0.19 -0.06 -0.55 8.41 8.22 2cmlA1 HIS 281 HA 0.18 0.12 0.54 -0.75 4.63 4.71 2cmlA1 HIS 281 HB2 0.54 0.10 -0.25 -0.04 3.26 3.61 2cmlA1 HIS 281 HB3 0.29 -0.18 0.01 -0.04 3.20 3.27 2cmlA1 HIS 281 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2cmlA1 HIS 281 HE1 0.05 0.04 -0.08 -0.04 7.75 7.71 2cmlA1 ILE 282 H -0.47 0.28 0.04 -0.55 8.25 7.54 2cmlA1 ILE 282 HA -0.03 0.17 0.79 -0.75 4.18 4.35 2cmlA1 ILE 282 HB -0.07 -0.02 -0.07 -0.04 1.89 1.68 2cmlA1 ILE 282 HG12 -0.02 -0.08 -0.66 -0.04 1.49 0.68 2cmlA1 ILE 282 HG13 -0.03 0.01 -0.25 -0.04 1.21 0.90 2cmlA1 ILE 282 HG23 -0.05 -0.01 -0.36 -0.04 0.93 0.48 2cmlA1 ILE 282 HD13 -0.07 0.02 -0.18 -0.04 0.88 0.61 2cmlA1 GLU 283 H 0.00 0.34 0.20 -0.55 8.60 8.60 2cmlA1 GLU 283 HA -0.01 0.07 0.51 -0.75 4.29 4.10 2cmlA1 GLU 283 HB2 0.08 0.10 0.02 -0.04 2.09 2.25 2cmlA1 GLU 283 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 2cmlA1 GLU 283 HG2 0.02 0.04 0.00 -0.04 2.34 2.37 2cmlA1 GLU 283 HG3 0.02 -0.11 -0.40 -0.04 2.34 1.81 2cmlA1 GLU 284 H 0.02 0.17 -0.01 -0.55 8.60 8.23 2cmlA1 GLU 284 HA 0.01 0.18 0.41 -0.75 4.29 4.13 2cmlA1 GLU 284 HB2 -0.05 -0.02 -0.29 -0.04 2.09 1.68 2cmlA1 GLU 284 HB3 -0.10 0.07 0.21 -0.04 1.99 2.13 2cmlA1 GLU 284 HG2 0.09 0.13 0.05 -0.04 2.34 2.57 2cmlA1 GLU 284 HG3 0.06 -0.09 0.00 -0.04 2.34 2.27 2cmlA1 CYS 285 H -0.02 -0.03 -0.05 -0.55 8.50 7.86 2cmlA1 CYS 285 HA -0.02 0.19 0.30 -0.75 4.58 4.29 2cmlA1 CYS 285 HB2 -0.03 -0.08 0.03 -0.04 2.97 2.84 2cmlA1 CYS 285 HB3 -0.03 -0.02 -0.18 -0.04 2.97 2.70 2cmlA1 SER 286 H 0.00 0.65 0.46 -0.55 8.46 9.03 2cmlA1 SER 286 HA 0.02 0.11 1.04 -0.75 4.49 4.91 2cmlA1 SER 286 HB2 0.07 0.05 0.55 -0.04 3.95 4.58 2cmlA1 SER 286 HB3 0.04 -0.37 0.33 -0.04 3.93 3.89 2cmlA1 CYS 287 H 0.05 0.32 0.27 -0.55 8.50 8.60 2cmlA1 CYS 287 HA -0.01 0.41 1.07 -0.75 4.58 5.30 2cmlA1 CYS 287 HB2 0.01 0.10 0.05 -0.04 2.97 3.09 2cmlA1 CYS 287 HB3 -0.04 -0.05 -0.10 -0.04 2.97 2.74 2cmlA1 TYR 288 H -0.28 0.54 0.39 -0.55 8.29 8.38 2cmlA1 TYR 288 HA 0.23 0.07 0.51 -0.75 4.56 4.61 2cmlA1 TYR 288 HB2 0.34 -0.03 0.06 -0.04 3.06 3.39 2cmlA1 TYR 288 HB3 0.17 0.07 -0.17 -0.04 2.98 3.01 2cmlA1 TYR 288 HD2 0.07 0.08 -0.20 -0.04 7.15 7.06 2cmlA1 TYR 288 HE2 0.10 0.07 0.00 -0.04 6.85 6.98 2cmlA1 GLY 289 H 0.28 0.13 0.17 -0.55 8.43 8.47 2cmlA1 GLY 289 HA2 -0.07 0.36 1.27 -0.51 4.01 5.06 2cmlA1 GLY 289 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.77 2cmlA1 ALA 290 H 0.12 0.67 0.34 -0.55 8.40 8.98 2cmlA1 ALA 290 HA 0.54 0.15 0.61 -0.75 4.34 4.89 2cmlA1 ALA 290 HB3 0.38 -0.01 -0.05 -0.04 1.41 1.69 2cmlA1 GLY 291 H 0.14 0.73 0.23 -0.55 8.43 8.98 2cmlA1 GLY 291 HA2 0.05 0.07 0.23 -0.51 4.01 3.84 2cmlA1 GLY 291 HA3 0.06 -0.00 0.33 -0.51 4.01 3.89 2cmlA1 GLY 292 H 0.08 0.52 -0.23 -0.55 8.43 8.25 2cmlA1 GLY 292 HA2 -0.16 -0.15 0.15 -0.51 4.01 3.33 2cmlA1 GLY 292 HA3 -0.07 0.07 0.33 -0.51 4.01 3.84 2cmlA1 VAL 293 H -0.01 0.36 -0.33 -0.55 8.24 7.71 2cmlA1 VAL 293 HA -0.07 0.15 0.76 -0.75 4.13 4.22 2cmlA1 VAL 293 HB 0.00 0.15 0.06 -0.04 2.12 2.29 2cmlA1 VAL 293 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 2cmlA1 VAL 293 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2cmlA1 ILE 294 H -0.06 0.60 0.35 -0.55 8.25 8.58 2cmlA1 ILE 294 HA -0.17 0.25 1.09 -0.75 4.18 4.60 2cmlA1 ILE 294 HB -0.06 -0.01 0.15 -0.04 1.89 1.94 2cmlA1 ILE 294 HG12 -0.08 -0.05 -0.21 -0.04 1.49 1.11 2cmlA1 ILE 294 HG13 -0.08 -0.08 -0.33 -0.04 1.21 0.68 2cmlA1 ILE 294 HG23 -0.09 -0.00 -0.25 -0.04 0.93 0.54 2cmlA1 ILE 294 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 2cmlA1 LYS 295 H -0.51 0.56 0.35 -0.55 8.42 8.28 2cmlA1 LYS 295 HA -0.12 0.26 1.18 -0.75 4.32 4.89 2cmlA1 LYS 295 HB2 -0.55 -0.01 0.18 -0.04 1.87 1.45 2cmlA1 LYS 295 HB3 -0.08 0.02 -0.02 -0.04 1.79 1.67 2cmlA1 LYS 295 HG2 -0.04 0.01 -0.05 -0.04 1.46 1.34 2cmlA1 LYS 295 HG3 -0.10 -0.05 -0.21 -0.04 1.46 1.06 2cmlA1 LYS 295 HD2 0.13 -0.01 0.03 -0.04 1.69 1.80 2cmlA1 LYS 295 HD3 0.09 -0.05 -0.03 -0.04 1.68 1.65 2cmlA1 LYS 295 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.89 2cmlA1 LYS 295 HE3 0.07 0.01 -0.04 -0.04 2.99 3.00 2cmlA1 CYS 296 H -0.07 0.76 0.36 -0.55 8.50 9.00 2cmlA1 CYS 296 HA -0.04 0.33 0.96 -0.75 4.58 5.08 2cmlA1 CYS 296 HB2 -0.05 -0.06 0.11 -0.04 2.97 2.93 2cmlA1 CYS 296 HB3 -0.04 -0.03 -0.15 -0.04 2.97 2.71 2cmlA1 ILE 297 H 0.00 0.76 0.39 -0.55 8.25 8.86 2cmlA1 ILE 297 HA -0.02 0.22 0.99 -0.75 4.18 4.62 2cmlA1 ILE 297 HB 0.02 -0.01 0.28 -0.04 1.89 2.14 2cmlA1 ILE 297 HG12 0.02 -0.06 -0.11 -0.04 1.49 1.30 2cmlA1 ILE 297 HG13 0.01 0.03 -0.09 -0.04 1.21 1.12 2cmlA1 ILE 297 HG23 -0.03 0.02 -0.27 -0.04 0.93 0.61 2cmlA1 ILE 297 HD13 0.09 -0.02 -0.28 -0.04 0.88 0.63 2cmlA1 CYS 298 H -0.03 0.61 0.24 -0.55 8.50 8.77 2cmlA1 CYS 298 HA -0.02 0.29 0.65 -0.75 4.58 4.75 2cmlA1 CYS 298 HB2 -0.04 -0.02 -0.07 -0.04 2.97 2.81 2cmlA1 CYS 298 HB3 -0.02 0.09 -0.03 -0.04 2.97 2.97 2cmlA1 ARG 299 H 0.01 0.55 0.24 -0.55 8.46 8.70 2cmlA1 ARG 299 HA 0.04 0.23 0.92 -0.75 4.34 4.77 2cmlA1 ARG 299 HB2 -0.01 0.15 -0.07 -0.04 1.90 1.92 2cmlA1 ARG 299 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 2cmlA1 ARG 299 HG2 0.11 -0.10 -0.52 -0.04 1.67 1.13 2cmlA1 ARG 299 HG3 0.06 0.09 -0.16 -0.04 1.67 1.62 2cmlA1 ARG 299 HD2 -0.02 -0.07 -0.52 -0.04 3.22 2.57 2cmlA1 ARG 299 HD3 0.05 -0.08 -0.22 -0.04 3.22 2.93 2cmlA1 ASP 300 H 0.11 0.31 0.09 -0.55 8.40 8.36 2cmlA1 ASP 300 HA 0.32 0.03 0.55 -0.75 4.63 4.78 2cmlA1 ASP 300 HB2 0.19 0.04 0.20 -0.04 2.71 3.10 2cmlA1 ASP 300 HB3 0.21 0.27 0.29 -0.04 2.70 3.44 2cmlA1 ASN 301 H 0.55 0.13 -0.14 -0.55 8.53 8.52 2cmlA1 ASN 301 HA 0.10 0.43 0.48 -0.75 4.76 5.02 2cmlA1 ASN 301 HB2 0.20 -0.09 -0.11 -0.04 2.88 2.84 2cmlA1 ASN 301 HB3 0.06 0.19 -0.03 -0.04 2.79 2.98 2cmlA1 ASN 301 HD21 0.05 -0.12 -0.03 -0.04 7.03 6.89 2cmlA1 ASN 301 HD22 0.02 0.41 -0.01 -0.04 7.74 8.12 2cmlA1 TRP 302 H 0.10 -0.15 -0.32 -0.55 7.97 7.04 2cmlA1 TRP 302 HA -0.22 0.16 0.42 -0.75 4.62 4.23 2cmlA1 TRP 302 HB2 -0.55 0.04 -0.19 -0.04 3.23 2.48 2cmlA1 TRP 302 HB3 -0.05 -0.16 -0.05 -0.04 3.23 2.93 2cmlA1 TRP 302 HD1 -0.07 0.10 -0.13 -0.04 7.22 7.08 2cmlA1 TRP 302 HE1 -0.01 0.01 0.00 -0.04 10.20 10.15 2cmlA1 TRP 302 HE3 0.12 0.10 -0.23 -0.04 7.59 7.53 2cmlA1 TRP 302 HZ2 0.02 0.01 0.02 -0.04 7.44 7.44 2cmlA1 TRP 302 HZ3 0.08 0.10 0.03 -0.04 7.13 7.29 2cmlA1 TRP 302 HH2 0.04 0.01 0.03 -0.04 7.19 7.22 2cmlA1 LYS 303 H 0.08 -0.16 -0.04 -0.55 8.42 7.74 2cmlA1 LYS 303 HA -0.11 0.27 0.85 -0.75 4.32 4.58 2cmlA1 LYS 303 HB2 -0.35 -0.08 -0.05 -0.04 1.87 1.36 2cmlA1 LYS 303 HB3 -0.30 -0.01 -0.12 -0.04 1.79 1.32 2cmlA1 LYS 303 HG2 -0.67 0.14 -0.24 -0.04 1.46 0.65 2cmlA1 LYS 303 HG3 -1.79 -0.09 -0.31 -0.04 1.46 -0.78 2cmlA1 LYS 303 HD2 -0.51 0.01 -0.07 -0.04 1.69 1.07 2cmlA1 LYS 303 HD3 -0.75 0.00 -0.07 -0.04 1.68 0.82 2cmlA1 LYS 303 HE2 -2.55 -0.02 -0.09 -0.04 2.99 0.29 2cmlA1 LYS 303 HE3 -0.75 -0.00 -0.05 -0.04 2.99 2.15 2cmlA1 GLY 304 H 0.06 -0.13 0.07 -0.55 8.43 7.87 2cmlA1 GLY 304 HA2 -0.05 0.12 0.35 -0.51 4.01 3.92 2cmlA1 GLY 304 HA3 0.07 -0.06 0.38 -0.51 4.01 3.89 2cmlA1 ALA 305 H -0.02 0.70 0.42 -0.55 8.40 8.96 2cmlA1 ALA 305 HA 0.03 0.25 0.83 -0.75 4.34 4.69 2cmlA1 ALA 305 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 2cmlA1 ASN 306 H 0.02 -0.05 0.13 -0.55 8.53 8.08 2cmlA1 ASN 306 HA 0.05 0.04 0.88 -0.75 4.76 4.97 2cmlA1 ASN 306 HB2 0.10 0.09 0.10 -0.04 2.88 3.13 2cmlA1 ASN 306 HB3 0.01 0.07 0.11 -0.04 2.79 2.94 2cmlA1 ASN 306 HD21 -0.35 0.27 0.14 -0.04 7.03 7.06 2cmlA1 ASN 306 HD22 0.00 0.24 0.06 -0.04 7.74 8.00 2cmlA1 ARG 307 H 0.08 0.10 0.14 -0.55 8.46 8.22 2cmlA1 ARG 307 HA 0.07 0.21 0.59 -0.75 4.34 4.46 2cmlA1 ARG 307 HB2 0.01 -0.13 0.12 -0.04 1.90 1.86 2cmlA1 ARG 307 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 2cmlA1 ARG 307 HG2 0.02 0.20 0.05 -0.04 1.67 1.89 2cmlA1 ARG 307 HG3 0.01 -0.13 -0.16 -0.04 1.67 1.35 2cmlA1 ARG 307 HD2 -0.05 -0.09 -0.11 -0.04 3.22 2.93 2cmlA1 ARG 307 HD3 -0.02 0.06 -0.20 -0.04 3.22 3.03 2cmlA1 PRO 308 HA -0.54 0.23 0.91 -0.51 4.44 4.53 2cmlA1 PRO 308 HB2 -0.15 -0.08 -0.09 -0.04 2.28 1.92 2cmlA1 PRO 308 HB3 -0.37 -0.01 0.08 -0.04 2.02 1.67 2cmlA1 PRO 308 HG2 -0.05 0.18 -0.01 -0.04 2.03 2.10 2cmlA1 PRO 308 HG3 -0.32 -0.03 0.09 -0.04 2.03 1.73 2cmlA1 PRO 308 HD2 -0.02 0.11 -0.13 -0.04 3.68 3.60 2cmlA1 PRO 308 HD3 0.06 0.28 0.24 -0.04 3.65 4.19 2cmlA1 VAL 309 H -0.16 0.67 0.24 -0.55 8.24 8.45 2cmlA1 VAL 309 HA -0.04 0.36 1.00 -0.75 4.13 4.70 2cmlA1 VAL 309 HB -0.02 -0.06 -0.11 -0.04 2.12 1.89 2cmlA1 VAL 309 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 2cmlA1 VAL 309 HG23 -0.00 -0.00 -0.28 -0.04 0.95 0.62 2cmlA1 ILE 310 H -0.03 0.70 0.31 -0.55 8.25 8.67 2cmlA1 ILE 310 HA 0.03 0.30 1.14 -0.75 4.18 4.89 2cmlA1 ILE 310 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 2cmlA1 ILE 310 HG12 0.00 0.05 -0.10 -0.04 1.49 1.39 2cmlA1 ILE 310 HG13 -0.04 -0.08 -0.30 -0.04 1.21 0.74 2cmlA1 ILE 310 HG23 0.03 0.01 -0.19 -0.04 0.93 0.75 2cmlA1 ILE 310 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 2cmlA1 THR 311 H 0.03 0.47 0.27 -0.55 8.28 8.50 2cmlA1 THR 311 HA -0.02 0.25 0.95 -0.75 4.39 4.82 2cmlA1 THR 311 HB 0.01 -0.08 0.10 -0.04 4.32 4.31 2cmlA1 THR 311 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 2cmlA1 ILE 312 H -0.02 0.65 0.34 -0.55 8.25 8.67 2cmlA1 ILE 312 HA 0.11 0.24 0.97 -0.75 4.18 4.75 2cmlA1 ILE 312 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 2cmlA1 ILE 312 HG12 0.03 0.02 -0.27 -0.04 1.49 1.23 2cmlA1 ILE 312 HG13 0.00 -0.04 -0.50 -0.04 1.21 0.64 2cmlA1 ILE 312 HG23 0.15 -0.02 -0.33 -0.04 0.93 0.69 2cmlA1 ILE 312 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.51 2cmlA1 ASP 313 H 0.05 0.58 0.28 -0.55 8.40 8.76 2cmlA1 ASP 313 HA -0.03 0.23 0.95 -0.75 4.63 5.02 2cmlA1 ASP 313 HB2 -0.02 0.07 0.11 -0.04 2.71 2.84 2cmlA1 ASP 313 HB3 -0.02 -0.13 0.21 -0.04 2.70 2.72 2cmlA1 PRO 314 HA 0.11 0.11 0.41 -0.51 4.44 4.57 2cmlA1 PRO 314 HB2 0.12 0.09 0.02 -0.04 2.28 2.47 2cmlA1 PRO 314 HB3 0.07 0.06 0.00 -0.04 2.02 2.11 2cmlA1 PRO 314 HG2 -0.36 -0.01 -0.03 -0.04 2.03 1.58 2cmlA1 PRO 314 HG3 -0.12 0.01 -0.10 -0.04 2.03 1.78 2cmlA1 PRO 314 HD2 -0.16 0.20 0.31 -0.04 3.68 3.99 2cmlA1 PRO 314 HD3 -0.08 0.27 0.28 -0.04 3.65 4.07 2cmlA1 GLU 315 H -0.04 0.07 -0.18 -0.55 8.60 7.91 2cmlA1 GLU 315 HA 0.02 0.26 0.84 -0.75 4.29 4.66 2cmlA1 GLU 315 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.08 2cmlA1 GLU 315 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2cmlA1 GLU 315 HG2 0.16 0.07 -0.00 -0.04 2.34 2.53 2cmlA1 GLU 315 HG3 0.18 -0.04 -0.06 -0.04 2.34 2.38 2cmlA1 MET 316 H -0.05 0.04 -0.05 -0.55 8.47 7.86 2cmlA1 MET 316 HA -0.07 0.15 0.48 -0.75 4.52 4.32 2cmlA1 MET 316 HB2 -0.05 -0.07 0.04 -0.04 2.15 2.03 2cmlA1 MET 316 HB3 -0.06 0.05 0.00 -0.04 2.03 1.98 2cmlA1 MET 316 HG2 -0.04 0.05 -0.01 -0.04 2.63 2.59 2cmlA1 MET 316 HG3 -0.03 -0.07 -0.01 -0.04 2.56 2.41 2cmlA1 MET 316 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 2cmlA1 MET 317 H -0.15 -0.06 -0.60 -0.55 8.47 7.11 2cmlA1 MET 317 HA -0.56 0.08 0.22 -0.75 4.52 3.51 2cmlA1 MET 317 HB2 -0.49 0.10 0.05 -0.04 2.15 1.77 2cmlA1 MET 317 HB3 -1.64 -0.07 -0.01 -0.04 2.03 0.27 2cmlA1 MET 317 HG2 -0.33 0.07 -0.18 -0.04 2.63 2.15 2cmlA1 MET 317 HG3 -0.24 0.09 -0.45 -0.04 2.56 1.92 2cmlA1 MET 317 HE3 -0.14 0.02 -0.11 -0.04 2.10 1.82 2cmlA1 THR 318 H -0.05 0.20 0.04 -0.55 8.28 7.92 2cmlA1 THR 318 HA 0.07 0.21 0.61 -0.75 4.39 4.52 2cmlA1 THR 318 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 2cmlA1 THR 318 HG23 -0.06 0.06 -0.18 -0.04 1.22 1.01 2cmlA1 HIS 319 H -0.02 0.29 0.19 -0.55 8.41 8.32 2cmlA1 HIS 319 HA 0.02 0.26 1.03 -0.75 4.63 5.18 2cmlA1 HIS 319 HB2 0.01 0.09 -0.05 -0.04 3.26 3.27 2cmlA1 HIS 319 HB3 0.08 -0.06 -0.42 -0.04 3.20 2.77 2cmlA1 HIS 319 HD2 -0.01 0.12 -0.36 -0.04 6.97 6.67 2cmlA1 HIS 319 HE1 -0.01 0.39 -0.11 -0.04 7.75 7.97 2cmlA1 THR 320 H 0.05 0.60 0.41 -0.55 8.28 8.79 2cmlA1 THR 320 HA -0.18 0.11 0.70 -0.75 4.39 4.27 2cmlA1 THR 320 HB -0.04 0.01 0.13 -0.04 4.32 4.39 2cmlA1 THR 320 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.98 2cmlA1 SER 321 H -0.01 0.15 0.22 -0.55 8.46 8.28 2cmlA1 SER 321 HA 0.01 0.37 0.90 -0.75 4.49 5.02 2cmlA1 SER 321 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 2cmlA1 SER 321 HB3 0.11 0.02 -0.10 -0.04 3.93 3.92 2cmlA1 LYS 322 H -0.06 0.59 0.35 -0.55 8.42 8.75 2cmlA1 LYS 322 HA 0.05 -0.04 0.24 -0.75 4.32 3.81 2cmlA1 LYS 322 HB2 0.09 0.25 0.35 -0.04 1.87 2.51 2cmlA1 LYS 322 HB3 0.04 0.02 0.22 -0.04 1.79 2.03 2cmlA1 LYS 322 HG2 0.01 -0.07 -0.12 -0.04 1.46 1.24 2cmlA1 LYS 322 HG3 0.04 0.26 0.02 -0.04 1.46 1.73 2cmlA1 LYS 322 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 2cmlA1 LYS 322 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2cmlA1 LYS 322 HE2 0.04 0.11 0.07 -0.04 2.99 3.16 2cmlA1 LYS 322 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 2cmlA1 TYR 323 H 0.19 0.70 0.27 -0.55 8.29 8.90 2cmlA1 TYR 323 HA 0.01 0.09 0.97 -0.75 4.56 4.88 2cmlA1 TYR 323 HB2 0.00 0.02 -0.25 -0.04 3.06 2.79 2cmlA1 TYR 323 HB3 -0.00 0.17 -0.11 -0.04 2.98 3.00 2cmlA1 TYR 323 HD2 0.01 0.01 -0.53 -0.04 7.15 6.59 2cmlA1 TYR 323 HE2 0.02 0.20 -0.09 -0.04 6.85 6.94 2cmlA1 LEU 324 H 0.08 0.66 0.18 -0.55 8.37 8.75 2cmlA1 LEU 324 HA 0.05 -0.06 0.54 -0.75 4.35 4.13 2cmlA1 LEU 324 HB2 0.06 0.00 0.20 -0.04 1.64 1.86 2cmlA1 LEU 324 HB3 0.03 0.05 -0.05 -0.04 1.64 1.63 2cmlA1 LEU 324 HG 0.02 0.03 -0.04 -0.04 1.64 1.60 2cmlA1 LEU 324 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2cmlA1 LEU 324 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2cmlA1 CYS 325 H 0.04 0.15 0.16 -0.55 8.50 8.30 2cmlA1 CYS 325 HA 0.03 0.02 0.09 -0.75 4.58 3.97 2cmlA1 CYS 325 HB2 0.02 0.03 -0.37 -0.04 2.97 2.61 2cmlA1 CYS 325 HB3 0.01 -0.16 -0.57 -0.04 2.97 2.21 2cmlA1 SER 326 H 0.01 0.22 -0.06 -0.55 8.46 8.08 2cmlA1 SER 326 HA -0.01 0.01 0.26 -0.75 4.49 4.00 2cmlA1 SER 326 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.93 2cmlA1 SER 326 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2cmlA1 LYS 327 H -0.02 0.25 0.06 -0.55 8.42 8.15 2cmlA1 LYS 327 HA -0.02 0.05 0.42 -0.75 4.32 4.02 2cmlA1 LYS 327 HB2 -0.02 0.19 -0.24 -0.04 1.87 1.76 2cmlA1 LYS 327 HB3 -0.02 0.04 -0.09 -0.04 1.79 1.68 2cmlA1 LYS 327 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.28 2cmlA1 LYS 327 HG3 -0.02 -0.07 -0.31 -0.04 1.46 1.02 2cmlA1 LYS 327 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.68 2cmlA1 LYS 327 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.46 2cmlA1 LYS 327 HE2 -0.02 0.00 -0.40 -0.04 2.99 2.53 2cmlA1 LYS 327 HE3 -0.02 -0.11 -0.09 -0.04 2.99 2.73 2cmlA1 VAL 328 H -0.02 0.08 -0.29 -0.55 8.24 7.46 2cmlA1 VAL 328 HA -0.03 0.05 0.55 -0.75 4.13 3.95 2cmlA1 VAL 328 HB -0.03 -0.07 0.04 -0.04 2.12 2.01 2cmlA1 VAL 328 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.73 2cmlA1 VAL 328 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 2cmlA1 LEU 329 H -0.02 0.20 0.14 -0.55 8.37 8.14 2cmlA1 LEU 329 HA -0.01 0.01 0.55 -0.75 4.35 4.14 2cmlA1 LEU 329 HB2 -0.01 0.03 0.03 -0.04 1.64 1.64 2cmlA1 LEU 329 HB3 -0.01 0.13 -0.09 -0.04 1.64 1.63 2cmlA1 LEU 329 HG -0.02 0.20 0.02 -0.04 1.64 1.81 2cmlA1 LEU 329 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2cmlA1 LEU 329 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 2cmlA1 THR 330 H -0.01 0.04 0.26 -0.55 8.28 8.02 2cmlA1 THR 330 HA -0.05 0.25 0.91 -0.75 4.39 4.74 2cmlA1 THR 330 HB -0.11 0.28 0.23 -0.04 4.32 4.67 2cmlA1 THR 330 HG23 -0.07 0.02 -0.29 -0.04 1.22 0.83 2cmlA1 ASP 331 H 0.01 0.39 0.10 -0.55 8.40 8.36 2cmlA1 ASP 331 HA 0.02 0.09 0.68 -0.75 4.63 4.66 2cmlA1 ASP 331 HB2 0.04 -0.09 -0.09 -0.04 2.71 2.53 2cmlA1 ASP 331 HB3 0.03 0.12 0.05 -0.04 2.70 2.86 2cmlA1 THR 332 H 0.05 0.05 0.07 -0.55 8.28 7.90 2cmlA1 THR 332 HA 0.04 0.32 0.79 -0.75 4.39 4.78 2cmlA1 THR 332 HB 0.09 -0.09 -0.27 -0.04 4.32 4.01 2cmlA1 THR 332 HG23 0.08 0.01 -0.63 -0.04 1.22 0.64 2cmlA1 SER 333 H 0.06 0.07 -0.19 -0.55 8.46 7.85 2cmlA1 SER 333 HA 0.03 0.24 0.48 -0.75 4.49 4.49 2cmlA1 SER 333 HB2 0.04 0.74 0.09 -0.04 3.95 4.77 2cmlA1 SER 333 HB3 0.03 -0.19 -0.31 -0.04 3.93 3.41 2cmlA1 ARG 334 H 0.02 0.58 0.29 -0.55 8.46 8.80 2cmlA1 ARG 334 HA 0.01 0.23 0.42 -0.75 4.34 4.24 2cmlA1 ARG 334 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 2cmlA1 ARG 334 HB3 0.01 0.11 -0.12 -0.04 1.80 1.76 2cmlA1 ARG 334 HG2 0.01 -0.05 0.07 -0.04 1.67 1.66 2cmlA1 ARG 334 HG3 -0.00 -0.06 -0.06 -0.04 1.67 1.51 2cmlA1 ARG 334 HD2 -0.01 -0.08 -0.10 -0.04 3.22 2.98 2cmlA1 ARG 334 HD3 -0.01 0.20 -0.15 -0.04 3.22 3.22 2cmlA1 PRO 335 HA -0.00 -0.03 0.63 -0.51 4.44 4.53 2cmlA1 PRO 335 HB2 -0.01 0.12 0.10 -0.04 2.28 2.44 2cmlA1 PRO 335 HB3 -0.01 -0.14 0.12 -0.04 2.02 1.95 2cmlA1 PRO 335 HG2 -0.02 0.12 -0.07 -0.04 2.03 2.02 2cmlA1 PRO 335 HG3 -0.02 0.21 -0.02 -0.04 2.03 2.15 2cmlA1 PRO 335 HD2 -0.01 0.11 0.02 -0.04 3.68 3.76 2cmlA1 PRO 335 HD3 -0.01 0.20 -0.46 -0.04 3.65 3.34 2cmlA1 ASN 336 H -0.01 -0.02 0.10 -0.55 8.53 8.06 2cmlA1 ASN 336 HA -0.01 0.04 0.58 -0.75 4.76 4.61 2cmlA1 ASN 336 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.81 2cmlA1 ASN 336 HB3 -0.01 0.10 -0.01 -0.04 2.79 2.83 2cmlA1 ASN 336 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 2cmlA1 ASN 336 HD22 -0.01 0.01 0.01 -0.04 7.74 7.72 2cmlA1 ASP 337 H -0.01 0.02 0.11 -0.55 8.40 7.96 2cmlA1 ASP 337 HA -0.02 0.18 0.55 -0.75 4.63 4.58 2cmlA1 ASP 337 HB2 -0.02 -0.15 0.12 -0.04 2.71 2.62 2cmlA1 ASP 337 HB3 -0.02 0.18 -0.04 -0.04 2.70 2.77 2cmlA1 PRO 338 HA -0.02 0.00 0.44 -0.51 4.44 4.36 2cmlA1 PRO 338 HB2 -0.02 -0.08 0.12 -0.04 2.28 2.25 2cmlA1 PRO 338 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 2cmlA1 PRO 338 HG2 -0.02 -0.02 -0.25 -0.04 2.03 1.70 2cmlA1 PRO 338 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2cmlA1 PRO 338 HD2 -0.02 0.33 0.27 -0.04 3.68 4.22 2cmlA1 PRO 338 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 2cmlA1 THR 339 H -0.02 0.06 0.14 -0.55 8.28 7.91 2cmlA1 THR 339 HA -0.02 0.15 0.67 -0.75 4.39 4.44 2cmlA1 THR 339 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2cmlA1 THR 339 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 2cmlA1 ASN 340 H -0.02 0.06 -0.04 -0.55 8.53 7.99 2cmlA1 ASN 340 HA -0.02 0.28 0.85 -0.75 4.76 5.12 2cmlA1 ASN 340 HB2 -0.02 -0.06 0.07 -0.04 2.88 2.83 2cmlA1 ASN 340 HB3 -0.02 0.08 -0.00 -0.04 2.79 2.80 2cmlA1 ASN 340 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 2cmlA1 ASN 340 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2cmlA1 GLY 341 H -0.02 0.47 0.19 -0.55 8.43 8.52 2cmlA1 GLY 341 HA2 -0.03 0.09 0.61 -0.51 4.01 4.17 2cmlA1 GLY 341 HA3 -0.01 0.34 0.03 -0.51 4.01 3.86 2cmlA1 ASN 342 H -0.02 0.41 -0.02 -0.55 8.53 8.35 2cmlA1 ASN 342 HA -0.03 0.00 0.76 -0.75 4.76 4.74 2cmlA1 ASN 342 HB2 -0.07 0.07 -0.32 -0.04 2.88 2.51 2cmlA1 ASN 342 HB3 -0.13 0.20 0.05 -0.04 2.79 2.87 2cmlA1 ASN 342 HD21 -0.07 -0.04 -0.08 -0.04 7.03 6.81 2cmlA1 ASN 342 HD22 -0.08 0.05 -0.09 -0.04 7.74 7.58 2cmlA1 CYS 343 H 0.00 0.12 0.05 -0.55 8.50 8.12 2cmlA1 CYS 343 HA 0.07 0.27 0.31 -0.75 4.58 4.48 2cmlA1 CYS 343 HB2 0.03 -0.04 -0.01 -0.04 2.97 2.91 2cmlA1 CYS 343 HB3 0.04 0.04 0.05 -0.04 2.97 3.06 2cmlA1 ASP 344 H -0.01 0.04 -0.32 -0.55 8.40 7.56 2cmlA1 ASP 344 HA 0.15 0.18 1.00 -0.75 4.63 5.21 2cmlA1 ASP 344 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.64 2cmlA1 ASP 344 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 2cmlA1 ALA 345 H -0.20 0.40 -0.10 -0.55 8.40 7.96 2cmlA1 ALA 345 HA -0.21 0.17 0.50 -0.75 4.34 4.05 2cmlA1 ALA 345 HB3 -0.14 0.01 -0.05 -0.04 1.41 1.20 2cmlA1 PRO 346 HA -0.65 0.07 0.55 -0.51 4.44 3.90 2cmlA1 PRO 346 HB2 -0.21 0.09 -0.31 -0.04 2.28 1.81 2cmlA1 PRO 346 HB3 -0.14 -0.04 0.06 -0.04 2.02 1.86 2cmlA1 PRO 346 HG2 -0.26 0.05 0.04 -0.04 2.03 1.82 2cmlA1 PRO 346 HG3 -0.22 0.01 0.03 -0.04 2.03 1.81 2cmlA1 PRO 346 HD2 -0.22 0.12 0.22 -0.04 3.68 3.76 2cmlA1 PRO 346 HD3 -0.22 0.15 0.09 -0.04 3.65 3.63 2cmlA1 ILE 347 H -0.18 0.09 0.23 -0.55 8.25 7.84 2cmlA1 ILE 347 HA -0.12 0.09 0.73 -0.75 4.18 4.13 2cmlA1 ILE 347 HB -0.07 -0.11 0.21 -0.04 1.89 1.88 2cmlA1 ILE 347 HG12 -0.09 0.01 -0.03 -0.04 1.49 1.34 2cmlA1 ILE 347 HG13 -0.14 0.03 -0.09 -0.04 1.21 0.97 2cmlA1 ILE 347 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.80 2cmlA1 ILE 347 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 2cmlA1 THR 348 H -0.09 0.07 0.11 -0.55 8.28 7.82 2cmlA1 THR 348 HA -0.06 0.45 0.65 -0.75 4.39 4.67 2cmlA1 THR 348 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 2cmlA1 THR 348 HG23 -0.14 0.05 -0.10 -0.04 1.22 0.99 2cmlA1 GLY 349 H -0.03 0.21 0.14 -0.55 8.43 8.21 2cmlA1 GLY 349 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 2cmlA1 GLY 349 HA3 -0.02 0.13 0.84 -0.51 4.01 4.45 2cmlA1 GLY 350 H -0.00 -0.03 -0.05 -0.55 8.43 7.81 2cmlA1 GLY 350 HA2 0.01 -0.00 0.03 -0.51 4.01 3.54 2cmlA1 GLY 350 HA3 0.01 0.28 0.18 -0.51 4.01 3.97 2cmlA1 SER 351 H 0.02 0.27 0.12 -0.55 8.46 8.32 2cmlA1 SER 351 HA 0.02 0.21 0.58 -0.75 4.49 4.55 2cmlA1 SER 351 HB2 0.01 0.04 -0.13 -0.04 3.95 3.83 2cmlA1 SER 351 HB3 0.01 -0.07 0.00 -0.04 3.93 3.84 2cmlA1 PRO 352 HA 0.02 0.07 0.32 -0.51 4.44 4.35 2cmlA1 PRO 352 HB2 0.02 0.04 0.07 -0.04 2.28 2.36 2cmlA1 PRO 352 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 2cmlA1 PRO 352 HG2 0.02 0.03 0.03 -0.04 2.03 2.06 2cmlA1 PRO 352 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 2cmlA1 PRO 352 HD2 0.04 0.15 0.28 -0.04 3.68 4.11 2cmlA1 PRO 352 HD3 0.04 0.11 0.63 -0.04 3.65 4.39 2cmlA1 ASP 353 H 0.04 0.18 0.01 -0.55 8.40 8.09 2cmlA1 ASP 353 HA 0.04 0.07 0.41 -0.75 4.63 4.39 2cmlA1 ASP 353 HB2 0.05 0.09 0.20 -0.04 2.71 3.01 2cmlA1 ASP 353 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 2cmlA1 PRO 354 HA 0.05 0.18 0.53 -0.51 4.44 4.69 2cmlA1 PRO 354 HB2 0.06 0.20 0.08 -0.04 2.28 2.57 2cmlA1 PRO 354 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 2cmlA1 PRO 354 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2cmlA1 PRO 354 HG3 0.04 -0.04 0.08 -0.04 2.03 2.07 2cmlA1 PRO 354 HD2 0.04 0.03 0.27 -0.04 3.68 3.98 2cmlA1 PRO 354 HD3 0.03 0.15 0.25 -0.04 3.65 4.05 2cmlA1 GLY 355 H 0.07 0.09 0.01 -0.55 8.43 8.06 2cmlA1 GLY 355 HA2 0.07 0.18 0.26 -0.51 4.01 4.01 2cmlA1 GLY 355 HA3 0.08 0.00 0.42 -0.51 4.01 4.00 2cmlA1 VAL 356 H 0.05 0.32 0.21 -0.55 8.24 8.27 2cmlA1 VAL 356 HA 0.15 -0.00 0.43 -0.75 4.13 3.96 2cmlA1 VAL 356 HB 0.15 0.06 -0.05 -0.04 2.12 2.25 2cmlA1 VAL 356 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.91 2cmlA1 VAL 356 HG23 0.30 0.03 -0.03 -0.04 0.95 1.20 2cmlA1 LYS 357 H -0.81 0.03 0.15 -0.55 8.42 7.23 2cmlA1 LYS 357 HA -0.21 0.14 0.72 -0.75 4.32 4.22 2cmlA1 LYS 357 HB2 -0.85 -0.02 0.21 -0.04 1.87 1.17 2cmlA1 LYS 357 HB3 -1.30 -0.20 0.23 -0.04 1.79 0.48 2cmlA1 LYS 357 HG2 -0.11 0.26 0.00 -0.04 1.46 1.57 2cmlA1 LYS 357 HG3 -0.13 0.25 0.21 -0.04 1.46 1.75 2cmlA1 LYS 357 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 2cmlA1 LYS 357 HD3 0.13 -0.17 -0.03 -0.04 1.68 1.57 2cmlA1 LYS 357 HE2 0.14 0.12 -0.47 -0.04 2.99 2.74 2cmlA1 LYS 357 HE3 0.13 -0.12 -0.11 -0.04 2.99 2.86 2cmlA1 GLY 358 H -0.04 0.33 0.31 -0.55 8.43 8.49 2cmlA1 GLY 358 HA2 0.13 -0.00 0.61 -0.51 4.01 4.24 2cmlA1 GLY 358 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 2cmlA1 PHE 359 H -0.19 0.35 0.23 -0.55 8.34 8.17 2cmlA1 PHE 359 HA -0.09 0.21 0.86 -0.75 4.62 4.84 2cmlA1 PHE 359 HB2 -0.23 -0.02 0.07 -0.04 3.15 2.94 2cmlA1 PHE 359 HB3 -0.13 0.05 -0.38 -0.04 3.06 2.56 2cmlA1 PHE 359 HD2 -0.31 0.01 -0.33 -0.04 7.28 6.61 2cmlA1 PHE 359 HE2 -0.16 0.00 -0.19 -0.04 7.38 7.00 2cmlA1 PHE 359 HZ -1.55 -0.03 -0.20 -0.04 7.32 5.50 2cmlA1 ALA 360 H -0.04 0.42 0.27 -0.55 8.40 8.50 2cmlA1 ALA 360 HA -0.26 0.12 0.59 -0.75 4.34 4.04 2cmlA1 ALA 360 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 2cmlA1 PHE 361 H 0.33 0.67 0.34 -0.55 8.34 9.12 2cmlA1 PHE 361 HA -0.02 0.14 0.80 -0.75 4.62 4.78 2cmlA1 PHE 361 HB2 0.25 -0.04 0.16 -0.04 3.15 3.47 2cmlA1 PHE 361 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 2cmlA1 PHE 361 HD2 -0.46 -0.00 -0.08 -0.04 7.28 6.70 2cmlA1 PHE 361 HE2 -0.21 0.00 -0.14 -0.04 7.38 6.99 2cmlA1 PHE 361 HZ -0.17 0.25 0.20 -0.04 7.32 7.56 2cmlA1 LEU 362 H 0.45 0.26 0.00 -0.55 8.37 8.53 2cmlA1 LEU 362 HA 0.18 0.05 0.77 -0.75 4.35 4.59 2cmlA1 LEU 362 HB2 0.19 0.05 0.08 -0.04 1.64 1.92 2cmlA1 LEU 362 HB3 0.12 -0.09 -0.02 -0.04 1.64 1.61 2cmlA1 LEU 362 HG 0.17 0.03 -0.41 -0.04 1.64 1.39 2cmlA1 LEU 362 HD13 0.07 0.02 -0.14 -0.04 0.93 0.83 2cmlA1 LEU 362 HD23 0.08 0.03 -0.23 -0.04 0.89 0.73 2cmlA1 ASP 363 H 0.16 0.18 -0.23 -0.55 8.40 7.96 2cmlA1 ASP 363 HA 0.14 0.21 0.79 -0.75 4.63 5.02 2cmlA1 ASP 363 HB2 0.20 0.01 -0.26 -0.04 2.71 2.63 2cmlA1 ASP 363 HB3 0.15 0.30 -0.06 -0.04 2.70 3.06 2cmlA1 GLY 364 H 0.08 0.14 -0.11 -0.55 8.43 7.99 2cmlA1 GLY 364 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 2cmlA1 GLY 364 HA3 0.04 0.10 0.53 -0.51 4.01 4.17 2cmlA1 GLU 365 H 0.02 0.21 0.22 -0.55 8.60 8.50 2cmlA1 GLU 365 HA -0.02 -0.03 0.52 -0.75 4.29 4.00 2cmlA1 GLU 365 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 2cmlA1 GLU 365 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 2cmlA1 GLU 365 HG2 0.01 -0.08 0.15 -0.04 2.34 2.38 2cmlA1 GLU 365 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 2cmlA1 ASN 366 H 0.05 0.28 -0.18 -0.55 8.53 8.13 2cmlA1 ASN 366 HA 0.07 0.16 0.46 -0.75 4.76 4.70 2cmlA1 ASN 366 HB2 0.06 -0.06 0.07 -0.04 2.88 2.92 2cmlA1 ASN 366 HB3 0.09 0.11 0.13 -0.04 2.79 3.08 2cmlA1 ASN 366 HD21 0.04 0.62 0.04 -0.04 7.03 7.69 2cmlA1 ASN 366 HD22 0.08 -0.05 -0.09 -0.04 7.74 7.64 2cmlA1 SER 367 H -0.03 0.49 -0.55 -0.55 8.46 7.82 2cmlA1 SER 367 HA 0.23 0.15 0.76 -0.75 4.49 4.87 2cmlA1 SER 367 HB2 -0.00 0.17 0.04 -0.04 3.95 4.11 2cmlA1 SER 367 HB3 0.07 0.09 0.01 -0.04 3.93 4.06 2cmlA1 TRP 368 H 0.48 0.43 0.28 -0.55 7.97 8.62 2cmlA1 TRP 368 HA 0.12 0.22 1.08 -0.75 4.62 5.28 2cmlA1 TRP 368 HB2 0.50 -0.06 -0.00 -0.04 3.23 3.62 2cmlA1 TRP 368 HB3 0.31 0.00 -0.21 -0.04 3.23 3.30 2cmlA1 TRP 368 HD1 0.14 -0.01 -0.41 -0.04 7.22 6.91 2cmlA1 TRP 368 HE1 -0.07 0.29 -0.09 -0.04 10.20 10.30 2cmlA1 TRP 368 HE3 0.35 -0.05 -0.49 -0.04 7.59 7.36 2cmlA1 TRP 368 HZ2 -0.07 0.08 -0.36 -0.04 7.44 7.06 2cmlA1 TRP 368 HZ3 0.32 -0.01 -0.46 -0.04 7.13 6.94 2cmlA1 TRP 368 HH2 0.12 0.11 -0.31 -0.04 7.19 7.07 2cmlA1 LEU 369 H 0.11 0.80 0.35 -0.55 8.37 9.09 2cmlA1 LEU 369 HA -0.14 0.11 1.04 -0.75 4.35 4.60 2cmlA1 LEU 369 HB2 -0.06 -0.00 0.05 -0.04 1.64 1.58 2cmlA1 LEU 369 HB3 -0.11 0.16 0.04 -0.04 1.64 1.70 2cmlA1 LEU 369 HG -0.02 -0.05 -0.05 -0.04 1.64 1.47 2cmlA1 LEU 369 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2cmlA1 LEU 369 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 2cmlA1 GLY 370 H -0.66 0.31 0.23 -0.55 8.43 7.77 2cmlA1 GLY 370 HA2 -0.32 0.25 1.02 -0.51 4.01 4.45 2cmlA1 GLY 370 HA3 -0.53 -0.06 0.34 -0.51 4.01 3.25 2cmlA1 ARG 371 H -0.84 0.45 0.32 -0.55 8.46 7.84 2cmlA1 ARG 371 HA -0.22 0.09 0.36 -0.75 4.34 3.81 2cmlA1 ARG 371 HB2 -0.13 0.14 0.09 -0.04 1.90 1.96 2cmlA1 ARG 371 HB3 -0.16 0.16 0.10 -0.04 1.80 1.86 2cmlA1 ARG 371 HG2 -0.18 -0.12 -0.33 -0.04 1.67 1.00 2cmlA1 ARG 371 HG3 -0.19 -0.04 -0.23 -0.04 1.67 1.18 2cmlA1 ARG 371 HD2 -0.08 0.19 -0.04 -0.04 3.22 3.25 2cmlA1 ARG 371 HD3 -0.08 -0.02 -0.21 -0.04 3.22 2.87 2cmlA1 THR 372 H -0.06 0.20 0.06 -0.55 8.28 7.93 2cmlA1 THR 372 HA -0.02 0.18 0.70 -0.75 4.39 4.49 2cmlA1 THR 372 HB 0.12 0.01 0.17 -0.04 4.32 4.58 2cmlA1 THR 372 HG23 0.21 -0.03 0.02 -0.04 1.22 1.38 2cmlA1 ILE 373 H 0.01 0.21 -0.01 -0.55 8.25 7.91 2cmlA1 ILE 373 HA -0.05 0.12 0.42 -0.75 4.18 3.92 2cmlA1 ILE 373 HB -0.00 -0.07 0.10 -0.04 1.89 1.88 2cmlA1 ILE 373 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.35 2cmlA1 ILE 373 HG13 -0.03 -0.01 -0.29 -0.04 1.21 0.83 2cmlA1 ILE 373 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2cmlA1 ILE 373 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2cmlA1 SER 374 H 0.02 0.27 0.11 -0.55 8.46 8.31 2cmlA1 SER 374 HA 0.01 -0.03 0.60 -0.75 4.49 4.32 2cmlA1 SER 374 HB2 0.04 0.01 0.17 -0.04 3.95 4.13 2cmlA1 SER 374 HB3 0.08 0.40 0.21 -0.04 3.93 4.58 2cmlA1 LYS 375 H 0.01 0.07 0.20 -0.55 8.42 8.15 2cmlA1 LYS 375 HA 0.01 0.30 0.60 -0.75 4.32 4.48 2cmlA1 LYS 375 HB2 0.01 -0.16 0.07 -0.04 1.87 1.76 2cmlA1 LYS 375 HB3 0.01 0.34 0.09 -0.04 1.79 2.18 2cmlA1 LYS 375 HG2 -0.00 0.19 -0.05 -0.04 1.46 1.55 2cmlA1 LYS 375 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2cmlA1 LYS 375 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 2cmlA1 LYS 375 HD3 -0.00 0.02 -0.29 -0.04 1.68 1.37 2cmlA1 LYS 375 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 2cmlA1 LYS 375 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2cmlA1 ASP 376 H 0.04 -0.11 -0.07 -0.55 8.40 7.72 2cmlA1 ASP 376 HA 0.04 0.26 0.87 -0.75 4.63 5.05 2cmlA1 ASP 376 HB2 0.06 -0.10 0.12 -0.04 2.71 2.75 2cmlA1 ASP 376 HB3 0.05 0.12 0.19 -0.04 2.70 3.02 2cmlA1 SER 377 H 0.09 -0.02 -0.01 -0.55 8.46 7.97 2cmlA1 SER 377 HA 0.11 0.23 0.62 -0.75 4.49 4.70 2cmlA1 SER 377 HB2 0.22 -0.05 -0.06 -0.04 3.95 4.02 2cmlA1 SER 377 HB3 0.28 0.01 -0.05 -0.04 3.93 4.13 2cmlA1 ARG 378 H 0.17 0.17 0.06 -0.55 8.46 8.30 2cmlA1 ARG 378 HA 0.20 0.20 0.47 -0.75 4.34 4.46 2cmlA1 ARG 378 HB2 0.15 -0.02 0.18 -0.04 1.90 2.16 2cmlA1 ARG 378 HB3 0.22 -0.01 0.05 -0.04 1.80 2.02 2cmlA1 ARG 378 HG2 0.20 0.06 0.00 -0.04 1.67 1.89 2cmlA1 ARG 378 HG3 0.15 0.03 -0.06 -0.04 1.67 1.74 2cmlA1 ARG 378 HD2 0.07 -0.03 0.07 -0.04 3.22 3.30 2cmlA1 ARG 378 HD3 0.12 -0.05 0.09 -0.04 3.22 3.34 2cmlA1 SER 379 H 0.19 0.63 0.04 -0.55 8.46 8.77 2cmlA1 SER 379 HA 0.23 0.02 0.94 -0.75 4.49 4.93 2cmlA1 SER 379 HB2 -0.22 0.10 -0.07 -0.04 3.95 3.73 2cmlA1 SER 379 HB3 -0.01 -0.03 -0.18 -0.04 3.93 3.67 2cmlA1 GLY 380 H 0.06 0.61 0.17 -0.55 8.43 8.73 2cmlA1 GLY 380 HA2 0.07 0.16 0.01 -0.51 4.01 3.74 2cmlA1 GLY 380 HA3 0.03 -0.10 0.32 -0.51 4.01 3.75 2cmlA1 TYR 381 H 0.15 0.74 0.34 -0.55 8.29 8.98 2cmlA1 TYR 381 HA 0.07 0.37 0.75 -0.75 4.56 4.99 2cmlA1 TYR 381 HB2 0.14 0.01 -0.26 -0.04 3.06 2.90 2cmlA1 TYR 381 HB3 0.16 -0.20 -0.04 -0.04 2.98 2.86 2cmlA1 TYR 381 HD2 0.09 -0.05 -0.18 -0.04 7.15 6.97 2cmlA1 TYR 381 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.61 2cmlA1 GLU 382 H -0.61 0.88 0.31 -0.55 8.60 8.63 2cmlA1 GLU 382 HA 0.07 0.07 1.02 -0.75 4.29 4.70 2cmlA1 GLU 382 HB2 0.01 0.04 -0.05 -0.04 2.09 2.06 2cmlA1 GLU 382 HB3 -0.01 -0.11 -0.11 -0.04 1.99 1.72 2cmlA1 GLU 382 HG2 -0.19 0.11 -0.18 -0.04 2.34 2.04 2cmlA1 GLU 382 HG3 -0.15 0.02 -0.16 -0.04 2.34 2.02 2cmlA1 MET 383 H 0.14 0.57 0.29 -0.55 8.47 8.93 2cmlA1 MET 383 HA 0.02 0.25 0.76 -0.75 4.52 4.80 2cmlA1 MET 383 HB2 0.26 -0.04 0.06 -0.04 2.15 2.38 2cmlA1 MET 383 HB3 0.46 0.01 -0.15 -0.04 2.03 2.31 2cmlA1 MET 383 HG2 -0.17 -0.04 -0.21 -0.04 2.63 2.17 2cmlA1 MET 383 HG3 -1.14 -0.01 -0.19 -0.04 2.56 1.18 2cmlA1 MET 383 HE3 -0.19 -0.01 -0.36 -0.04 2.10 1.50 2cmlA1 LEU 384 H 0.24 0.60 0.17 -0.55 8.37 8.82 2cmlA1 LEU 384 HA 0.07 0.23 1.02 -0.75 4.35 4.92 2cmlA1 LEU 384 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 2cmlA1 LEU 384 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.54 2cmlA1 LEU 384 HG -0.02 0.02 -0.39 -0.04 1.64 1.20 2cmlA1 LEU 384 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 2cmlA1 LEU 384 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 2cmlA1 LYS 385 H -0.50 0.48 0.21 -0.55 8.42 8.06 2cmlA1 LYS 385 HA -1.04 0.19 0.92 -0.75 4.32 3.63 2cmlA1 LYS 385 HB2 -2.04 -0.00 0.07 -0.04 1.87 -0.14 2cmlA1 LYS 385 HB3 -0.65 -0.17 0.22 -0.04 1.79 1.15 2cmlA1 LYS 385 HG2 -0.57 0.04 -0.02 -0.04 1.46 0.88 2cmlA1 LYS 385 HG3 -1.63 0.03 -0.04 -0.04 1.46 -0.23 2cmlA1 LYS 385 HD2 -0.37 0.03 -0.01 -0.04 1.69 1.31 2cmlA1 LYS 385 HD3 -0.30 -0.07 -0.00 -0.04 1.68 1.27 2cmlA1 LYS 385 HE2 -0.12 0.02 0.01 -0.04 2.99 2.87 2cmlA1 LYS 385 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.88 2cmlA1 VAL 386 H -0.25 0.44 0.12 -0.55 8.24 8.00 2cmlA1 VAL 386 HA -0.13 0.32 0.78 -0.75 4.13 4.35 2cmlA1 VAL 386 HB -0.06 -0.10 0.01 -0.04 2.12 1.93 2cmlA1 VAL 386 HG13 -0.05 0.02 -0.36 -0.04 0.97 0.54 2cmlA1 VAL 386 HG23 -0.09 0.04 -0.42 -0.04 0.95 0.44 2cmlA1 PRO 387 HA -0.05 0.12 0.62 -0.51 4.44 4.62 2cmlA1 PRO 387 HB2 -0.04 -0.00 0.04 -0.04 2.28 2.23 2cmlA1 PRO 387 HB3 -0.04 -0.09 0.16 -0.04 2.02 2.00 2cmlA1 PRO 387 HG2 -0.08 0.02 0.10 -0.04 2.03 2.03 2cmlA1 PRO 387 HG3 -0.11 0.16 0.15 -0.04 2.03 2.19 2cmlA1 PRO 387 HD2 -0.09 0.19 0.21 -0.04 3.68 3.95 2cmlA1 PRO 387 HD3 -0.18 0.18 -0.10 -0.04 3.65 3.52 2cmlA1 ASN 388 H -0.00 0.55 0.03 -0.55 8.53 8.56 2cmlA1 ASN 388 HA 0.01 -0.09 0.31 -0.75 4.76 4.24 2cmlA1 ASN 388 HB2 -0.01 0.18 -0.04 -0.04 2.88 2.97 2cmlA1 ASN 388 HB3 0.00 -0.09 0.14 -0.04 2.79 2.80 2cmlA1 ASN 388 HD21 -0.00 0.00 -0.11 -0.04 7.03 6.88 2cmlA1 ASN 388 HD22 -0.01 0.09 -0.19 -0.04 7.74 7.59 2cmlA1 ALA 389 H -0.00 0.51 -0.28 -0.55 8.40 8.09 2cmlA1 ALA 389 HA -0.00 0.11 0.37 -0.75 4.34 4.06 2cmlA1 ALA 389 HB3 0.00 0.04 0.03 -0.04 1.41 1.43 2cmlA1 GLU 390 H 0.03 0.02 -0.35 -0.55 8.60 7.76 2cmlA1 GLU 390 HA 0.03 0.09 0.50 -0.75 4.29 4.16 2cmlA1 GLU 390 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 2cmlA1 GLU 390 HB3 0.05 -0.06 -0.07 -0.04 1.99 1.86 2cmlA1 GLU 390 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 2cmlA1 GLU 390 HG3 0.04 0.05 0.01 -0.04 2.34 2.41 2cmlA1 THR 391 H 0.02 0.37 -0.26 -0.55 8.28 7.86 2cmlA1 THR 391 HA 0.02 0.24 0.91 -0.75 4.39 4.81 2cmlA1 THR 391 HB 0.01 0.01 0.08 -0.04 4.32 4.38 2cmlA1 THR 391 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2cmlA1 ASP 392 H 0.01 0.50 0.10 -0.55 8.40 8.45 2cmlA1 ASP 392 HA 0.00 0.14 0.84 -0.75 4.63 4.86 2cmlA1 ASP 392 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.59 2cmlA1 ASP 392 HB3 -0.01 0.13 0.11 -0.04 2.70 2.90 2cmlA1 ILE 393 H -0.00 0.22 0.09 -0.55 8.25 8.00 2cmlA1 ILE 393 HA -0.00 0.34 0.08 -0.75 4.18 3.85 2cmlA1 ILE 393 HB -0.01 0.09 0.02 -0.04 1.89 1.95 2cmlA1 ILE 393 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.42 2cmlA1 ILE 393 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.00 2cmlA1 ILE 393 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 2cmlA1 ILE 393 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2cmlA1 GLN 394 H -0.01 -0.03 -0.52 -0.55 8.47 7.36 2cmlA1 GLN 394 HA -0.01 0.35 0.80 -0.75 4.36 4.74 2cmlA1 GLN 394 HB2 -0.01 -0.06 -0.04 -0.04 2.15 2.00 2cmlA1 GLN 394 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 2cmlA1 GLN 394 HG2 -0.01 0.14 -0.11 -0.04 2.40 2.37 2cmlA1 GLN 394 HG3 -0.01 -0.11 -0.08 -0.04 2.39 2.15 2cmlA1 GLN 394 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2cmlA1 GLN 394 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 2cmlA1 SER 395 H -0.01 0.29 -0.28 -0.55 8.46 7.92 2cmlA1 SER 395 HA -0.03 0.00 0.23 -0.75 4.49 3.94 2cmlA1 SER 395 HB2 -0.03 0.15 -0.12 -0.04 3.95 3.90 2cmlA1 SER 395 HB3 -0.02 -0.08 -0.02 -0.04 3.93 3.77 2cmlA1 GLY 396 H -0.04 0.16 0.20 -0.55 8.43 8.21 2cmlA1 GLY 396 HA2 -0.04 0.11 0.63 -0.51 4.01 4.20 2cmlA1 GLY 396 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 2cmlA1 PRO 397 HA -0.12 0.34 0.40 -0.51 4.44 4.55 2cmlA1 PRO 397 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.13 2cmlA1 PRO 397 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 2cmlA1 PRO 397 HG2 -0.03 0.03 0.03 -0.04 2.03 2.01 2cmlA1 PRO 397 HG3 -0.05 0.05 0.00 -0.04 2.03 1.99 2cmlA1 PRO 397 HD2 -0.04 0.09 0.15 -0.04 3.68 3.85 2cmlA1 PRO 397 HD3 -0.04 0.12 0.20 -0.04 3.65 3.89 2cmlA1 ILE 398 H -0.17 0.59 0.46 -0.55 8.25 8.58 2cmlA1 ILE 398 HA -0.06 0.18 0.88 -0.75 4.18 4.43 2cmlA1 ILE 398 HB -0.07 -0.06 0.19 -0.04 1.89 1.91 2cmlA1 ILE 398 HG12 -0.17 0.11 0.10 -0.04 1.49 1.49 2cmlA1 ILE 398 HG13 -0.20 -0.01 -0.00 -0.04 1.21 0.96 2cmlA1 ILE 398 HG23 -0.06 0.02 0.02 -0.04 0.93 0.86 2cmlA1 ILE 398 HD13 -0.10 -0.02 0.02 -0.04 0.88 0.74 2cmlA1 SER 399 H -0.15 0.20 0.29 -0.55 8.46 8.26 2cmlA1 SER 399 HA 0.01 0.08 0.42 -0.75 4.49 4.25 2cmlA1 SER 399 HB2 0.09 0.04 0.17 -0.04 3.95 4.21 2cmlA1 SER 399 HB3 -0.02 0.15 0.04 -0.04 3.93 4.06 2cmlA1 ASN 400 H 0.12 0.27 0.22 -0.55 8.53 8.58 2cmlA1 ASN 400 HA 0.20 0.35 0.99 -0.75 4.76 5.55 2cmlA1 ASN 400 HB2 0.10 0.03 0.02 -0.04 2.88 3.00 2cmlA1 ASN 400 HB3 0.06 0.01 -0.07 -0.04 2.79 2.75 2cmlA1 ASN 400 HD21 0.09 -0.03 -0.10 -0.04 7.03 6.95 2cmlA1 ASN 400 HD22 0.11 -0.03 -0.30 -0.04 7.74 7.48 2cmlA1 GLN 401 H 0.34 0.61 0.26 -0.55 8.47 9.14 2cmlA1 GLN 401 HA 0.24 0.12 0.49 -0.75 4.36 4.46 2cmlA1 GLN 401 HB2 0.41 0.08 -0.02 -0.04 2.15 2.58 2cmlA1 GLN 401 HB3 0.45 -0.07 0.02 -0.04 2.02 2.38 2cmlA1 GLN 401 HG2 0.33 0.06 -0.40 -0.04 2.40 2.35 2cmlA1 GLN 401 HG3 0.28 -0.00 -0.01 -0.04 2.39 2.62 2cmlA1 GLN 401 HE21 0.37 0.38 0.07 -0.04 6.97 7.75 2cmlA1 GLN 401 HE22 0.40 0.03 -0.06 -0.04 7.69 8.03 2cmlA1 VAL 402 H 0.18 0.15 0.02 -0.55 8.24 8.05 2cmlA1 VAL 402 HA 0.15 0.15 0.83 -0.75 4.13 4.51 2cmlA1 VAL 402 HB 0.13 -0.01 0.06 -0.04 2.12 2.26 2cmlA1 VAL 402 HG13 0.11 0.00 -0.28 -0.04 0.97 0.76 2cmlA1 VAL 402 HG23 0.08 0.01 -0.04 -0.04 0.95 0.95 2cmlA1 ILE 403 H 0.25 0.60 0.30 -0.55 8.25 8.85 2cmlA1 ILE 403 HA 0.42 0.22 0.79 -0.75 4.18 4.86 2cmlA1 ILE 403 HB 0.47 -0.00 -0.12 -0.04 1.89 2.20 2cmlA1 ILE 403 HG12 0.32 0.02 -0.22 -0.04 1.49 1.56 2cmlA1 ILE 403 HG13 0.49 0.01 -0.23 -0.04 1.21 1.44 2cmlA1 ILE 403 HG23 0.35 -0.01 -0.18 -0.04 0.93 1.05 2cmlA1 ILE 403 HD13 0.31 0.00 -0.30 -0.04 0.88 0.85 2cmlA1 VAL 404 H 0.26 0.51 0.24 -0.55 8.24 8.71 2cmlA1 VAL 404 HA 0.20 -0.06 0.66 -0.75 4.13 4.18 2cmlA1 VAL 404 HB 0.26 -0.01 -0.10 -0.04 2.12 2.23 2cmlA1 VAL 404 HG13 0.14 0.05 -0.25 -0.04 0.97 0.88 2cmlA1 VAL 404 HG23 0.25 0.02 -0.35 -0.04 0.95 0.84 2cmlA1 ASN 405 H 0.03 0.06 0.08 -0.55 8.53 8.16 2cmlA1 ASN 405 HA 0.03 0.18 0.43 -0.75 4.76 4.64 2cmlA1 ASN 405 HB2 -0.05 -0.00 0.14 -0.04 2.88 2.93 2cmlA1 ASN 405 HB3 -0.01 0.07 0.07 -0.04 2.79 2.88 2cmlA1 ASN 405 HD21 -0.26 0.06 0.01 -0.04 7.03 6.79 2cmlA1 ASN 405 HD22 -0.07 0.04 0.04 -0.04 7.74 7.71 2cmlA1 ASN 406 H -0.03 0.19 0.16 -0.55 8.53 8.30 2cmlA1 ASN 406 HA -0.06 0.14 0.31 -0.75 4.76 4.40 2cmlA1 ASN 406 HB2 -0.03 0.02 0.10 -0.04 2.88 2.93 2cmlA1 ASN 406 HB3 -0.05 0.03 0.03 -0.04 2.79 2.75 2cmlA1 ASN 406 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.93 2cmlA1 ASN 406 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.65 2cmlA1 GLN 407 H -0.14 -0.03 -0.48 -0.55 8.47 7.27 2cmlA1 GLN 407 HA -0.25 0.24 0.83 -0.75 4.36 4.43 2cmlA1 GLN 407 HB2 -0.18 -0.04 0.03 -0.04 2.15 1.91 2cmlA1 GLN 407 HB3 -0.18 0.03 0.15 -0.04 2.02 1.98 2cmlA1 GLN 407 HG2 -0.10 0.03 -0.00 -0.04 2.40 2.28 2cmlA1 GLN 407 HG3 -0.11 0.08 -0.07 -0.04 2.39 2.25 2cmlA1 GLN 407 HE21 -0.07 -0.04 -0.00 -0.04 6.97 6.82 2cmlA1 GLN 407 HE22 -0.11 0.05 -0.01 -0.04 7.69 7.57 2cmlA1 ASN 408 H -0.23 0.43 -0.20 -0.55 8.53 7.99 2cmlA1 ASN 408 HA -0.45 0.16 0.89 -0.75 4.76 4.61 2cmlA1 ASN 408 HB2 -0.11 -0.00 0.02 -0.04 2.88 2.75 2cmlA1 ASN 408 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 2cmlA1 ASN 408 HD21 -0.58 0.06 -0.12 -0.04 7.03 6.34 2cmlA1 ASN 408 HD22 -0.38 -0.11 -0.18 -0.04 7.74 7.03 2cmlA1 TRP 409 H -0.11 0.07 0.19 -0.55 7.97 7.58 2cmlA1 TRP 409 HA 0.07 0.11 0.65 -0.75 4.62 4.69 2cmlA1 TRP 409 HB2 0.06 -0.00 0.21 -0.04 3.23 3.46 2cmlA1 TRP 409 HB3 0.06 0.21 0.22 -0.04 3.23 3.67 2cmlA1 TRP 409 HD1 0.02 -0.07 0.12 -0.04 7.22 7.25 2cmlA1 TRP 409 HE1 -0.01 -0.04 -0.00 -0.04 10.20 10.11 2cmlA1 TRP 409 HE3 0.04 0.28 -0.10 -0.04 7.59 7.78 2cmlA1 TRP 409 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.38 2cmlA1 TRP 409 HZ3 0.02 -0.06 -0.17 -0.04 7.13 6.87 2cmlA1 TRP 409 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 2cmlA1 SER 410 H 0.38 0.60 0.17 -0.55 8.46 9.06 2cmlA1 SER 410 HA 0.23 0.07 0.79 -0.75 4.49 4.83 2cmlA1 SER 410 HB2 0.28 -0.04 0.10 -0.04 3.95 4.26 2cmlA1 SER 410 HB3 0.28 -0.11 -0.22 -0.04 3.93 3.83 2cmlA1 GLY 411 H 0.24 0.26 0.15 -0.55 8.43 8.54 2cmlA1 GLY 411 HA2 0.22 0.00 0.44 -0.51 4.01 4.16 2cmlA1 GLY 411 HA3 0.19 -0.01 0.65 -0.51 4.01 4.33 2cmlA1 TYR 412 H 0.32 0.04 0.22 -0.55 8.29 8.31 2cmlA1 TYR 412 HA 0.13 0.29 0.60 -0.75 4.56 4.83 2cmlA1 TYR 412 HB2 0.19 -0.12 0.19 -0.04 3.06 3.27 2cmlA1 TYR 412 HB3 0.23 0.13 0.03 -0.04 2.98 3.32 2cmlA1 TYR 412 HD2 0.14 0.02 0.08 -0.04 7.15 7.35 2cmlA1 TYR 412 HE2 0.09 0.07 0.11 -0.04 6.85 7.08 2cmlA1 SER 413 H 0.05 0.45 0.12 -0.55 8.46 8.54 2cmlA1 SER 413 HA -0.44 0.14 0.74 -0.75 4.49 4.18 2cmlA1 SER 413 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 2cmlA1 SER 413 HB3 -0.25 0.00 -0.08 -0.04 3.93 3.55 2cmlA1 GLY 414 H -1.10 0.33 0.31 -0.55 8.43 7.42 2cmlA1 GLY 414 HA2 -0.10 0.20 0.61 -0.51 4.01 4.20 2cmlA1 GLY 414 HA3 -0.12 0.09 0.30 -0.51 4.01 3.77 2cmlA1 ALA 415 H -0.01 0.17 0.27 -0.55 8.40 8.29 2cmlA1 ALA 415 HA -0.16 0.22 0.83 -0.75 4.34 4.48 2cmlA1 ALA 415 HB3 -0.11 -0.00 -0.01 -0.04 1.41 1.24 2cmlA1 PHE 416 H -0.02 0.66 0.39 -0.55 8.34 8.81 2cmlA1 PHE 416 HA 0.15 0.17 0.39 -0.75 4.62 4.58 2cmlA1 PHE 416 HB2 0.10 -0.06 0.16 -0.04 3.15 3.32 2cmlA1 PHE 416 HB3 0.14 0.14 0.09 -0.04 3.06 3.39 2cmlA1 PHE 416 HD2 0.10 0.00 -0.32 -0.04 7.28 7.02 2cmlA1 PHE 416 HE2 -0.02 0.01 -0.33 -0.04 7.38 6.99 2cmlA1 PHE 416 HZ -0.09 -0.02 -0.21 -0.04 7.32 6.96 2cmlA1 ILE 417 H 0.06 0.31 0.26 -0.55 8.25 8.33 2cmlA1 ILE 417 HA -0.37 0.20 0.73 -0.75 4.18 3.99 2cmlA1 ILE 417 HB -1.39 -0.04 0.03 -0.04 1.89 0.45 2cmlA1 ILE 417 HG12 -0.21 0.05 -0.05 -0.04 1.49 1.25 2cmlA1 ILE 417 HG13 0.10 -0.03 -0.32 -0.04 1.21 0.92 2cmlA1 ILE 417 HG23 -0.66 0.00 -0.31 -0.04 0.93 -0.08 2cmlA1 ILE 417 HD13 0.11 0.00 -0.18 -0.04 0.88 0.78 2cmlA1 ASP 418 H -0.14 0.26 0.07 -0.55 8.40 8.04 2cmlA1 ASP 418 HA 0.19 0.09 0.79 -0.75 4.63 4.95 2cmlA1 ASP 418 HB2 0.14 0.03 0.05 -0.04 2.71 2.89 2cmlA1 ASP 418 HB3 0.04 0.04 0.21 -0.04 2.70 2.95 2cmlA1 TYR 419 H -0.25 0.33 0.00 -0.55 8.29 7.82 2cmlA1 TYR 419 HA -0.43 0.08 0.31 -0.75 4.56 3.77 2cmlA1 TYR 419 HB2 -1.77 -0.01 0.06 -0.04 3.06 1.30 2cmlA1 TYR 419 HB3 -0.99 0.05 0.09 -0.04 2.98 2.08 2cmlA1 TYR 419 HD2 -1.21 0.01 0.09 -0.04 7.15 6.00 2cmlA1 TYR 419 HE2 -0.18 0.20 0.15 -0.04 6.85 6.97 2cmlA1 TRP 420 H 0.38 -0.03 -0.56 -0.55 7.97 7.21 2cmlA1 TRP 420 HA 0.14 0.22 0.69 -0.75 4.62 4.92 2cmlA1 TRP 420 HB2 0.05 0.05 -0.11 -0.04 3.23 3.18 2cmlA1 TRP 420 HB3 0.05 0.07 0.10 -0.04 3.23 3.41 2cmlA1 TRP 420 HD1 0.08 0.07 -0.01 -0.04 7.22 7.33 2cmlA1 TRP 420 HE1 0.13 0.03 -0.01 -0.04 10.20 10.31 2cmlA1 TRP 420 HE3 0.09 0.00 -0.16 -0.04 7.59 7.48 2cmlA1 TRP 420 HZ2 0.21 -0.08 -0.17 -0.04 7.44 7.36 2cmlA1 TRP 420 HZ3 0.21 0.03 -0.08 -0.04 7.13 7.24 2cmlA1 TRP 420 HH2 0.20 0.18 0.10 -0.04 7.19 7.63 2cmlA1 ALA 421 H 0.14 0.38 -0.22 -0.55 8.40 8.15 2cmlA1 ALA 421 HA 0.12 0.01 0.41 -0.75 4.34 4.13 2cmlA1 ALA 421 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 2cmlA1 ASN 422 H 0.07 0.10 0.11 -0.55 8.53 8.26 2cmlA1 ASN 422 HA 0.06 0.23 0.78 -0.75 4.76 5.08 2cmlA1 ASN 422 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 2cmlA1 ASN 422 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2cmlA1 ASN 422 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 2cmlA1 ASN 422 HD22 0.02 -0.02 0.08 -0.04 7.74 7.78 2cmlA1 LYS 423 H 0.04 0.61 -0.15 -0.55 8.42 8.37 2cmlA1 LYS 423 HA 0.00 0.12 0.65 -0.75 4.32 4.35 2cmlA1 LYS 423 HB2 0.02 0.26 -0.01 -0.04 1.87 2.10 2cmlA1 LYS 423 HB3 -0.01 -0.22 0.17 -0.04 1.79 1.69 2cmlA1 LYS 423 HG2 0.00 0.09 -0.02 -0.04 1.46 1.49 2cmlA1 LYS 423 HG3 0.03 -0.11 -0.46 -0.04 1.46 0.87 2cmlA1 LYS 423 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2cmlA1 LYS 423 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2cmlA1 LYS 423 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2cmlA1 LYS 423 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2cmlA1 GLU 424 H -0.03 0.10 0.16 -0.55 8.60 8.28 2cmlA1 GLU 424 HA -0.06 0.17 0.65 -0.75 4.29 4.30 2cmlA1 GLU 424 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 2cmlA1 GLU 424 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 2cmlA1 GLU 424 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 2cmlA1 GLU 424 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.25 2cmlA1 CYS 425 H -0.06 0.02 -0.07 -0.55 8.50 7.85 2cmlA1 CYS 425 HA -0.23 0.27 0.84 -0.75 4.58 4.70 2cmlA1 CYS 425 HB2 -0.04 0.10 -0.39 -0.04 2.97 2.60 2cmlA1 CYS 425 HB3 -0.06 0.02 -0.26 -0.04 2.97 2.62 2cmlA1 PHE 426 H -0.07 0.71 0.17 -0.55 8.34 8.59 2cmlA1 PHE 426 HA -0.05 0.10 0.71 -0.75 4.62 4.62 2cmlA1 PHE 426 HB2 0.09 0.00 0.08 -0.04 3.15 3.28 2cmlA1 PHE 426 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.96 2cmlA1 PHE 426 HD2 0.10 0.06 -0.01 -0.04 7.28 7.39 2cmlA1 PHE 426 HE2 0.04 0.06 0.00 -0.04 7.38 7.44 2cmlA1 PHE 426 HZ 0.01 0.13 0.11 -0.04 7.32 7.54 2cmlA1 ASN 427 H 0.02 0.19 0.11 -0.55 8.53 8.30 2cmlA1 ASN 427 HA -0.12 0.14 0.72 -0.75 4.76 4.75 2cmlA1 ASN 427 HB2 -0.05 -0.00 0.04 -0.04 2.88 2.82 2cmlA1 ASN 427 HB3 -0.08 -0.05 0.13 -0.04 2.79 2.75 2cmlA1 ASN 427 HD21 -0.09 0.60 0.13 -0.04 7.03 7.63 2cmlA1 ASN 427 HD22 -0.02 -0.09 0.01 -0.04 7.74 7.59 2cmlA1 PRO 428 HA -0.57 0.07 0.50 -0.51 4.44 3.94 2cmlA1 PRO 428 HB2 -0.46 -0.04 -0.01 -0.04 2.28 1.73 2cmlA1 PRO 428 HB3 -2.97 0.06 0.03 -0.04 2.02 -0.90 2cmlA1 PRO 428 HG2 -0.46 0.07 0.05 -0.04 2.03 1.64 2cmlA1 PRO 428 HG3 -0.61 0.04 0.07 -0.04 2.03 1.49 2cmlA1 PRO 428 HD2 -0.35 0.04 0.18 -0.04 3.68 3.50 2cmlA1 PRO 428 HD3 -0.20 0.23 0.37 -0.04 3.65 4.01 2cmlA1 CYS 429 H -0.34 0.49 0.51 -0.55 8.50 8.61 2cmlA1 CYS 429 HA -0.20 0.21 1.05 -0.75 4.58 4.89 2cmlA1 CYS 429 HB2 -2.05 -0.03 -0.07 -0.04 2.97 0.78 2cmlA1 CYS 429 HB3 -0.85 0.03 0.06 -0.04 2.97 2.16 2cmlA1 PHE 430 H -0.53 0.58 0.42 -0.55 8.34 8.26 2cmlA1 PHE 430 HA -0.33 0.25 0.94 -0.75 4.62 4.73 2cmlA1 PHE 430 HB2 -1.46 0.10 0.09 -0.04 3.15 1.84 2cmlA1 PHE 430 HB3 -0.83 -0.02 -0.25 -0.04 3.06 1.92 2cmlA1 PHE 430 HD2 -0.77 0.09 -0.34 -0.04 7.28 6.22 2cmlA1 PHE 430 HE2 -1.02 -0.02 -0.26 -0.04 7.38 6.04 2cmlA1 PHE 430 HZ -0.28 -0.02 -0.21 -0.04 7.32 6.76 2cmlA1 TYR 431 H -0.34 0.42 0.35 -0.55 8.29 8.17 2cmlA1 TYR 431 HA -0.14 0.25 1.16 -0.75 4.56 5.07 2cmlA1 TYR 431 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 2cmlA1 TYR 431 HB3 0.02 -0.10 -0.08 -0.04 2.98 2.78 2cmlA1 TYR 431 HD2 0.12 -0.03 -0.34 -0.04 7.15 6.87 2cmlA1 TYR 431 HE2 0.13 -0.00 -0.19 -0.04 6.85 6.75 2cmlA1 VAL 432 H 0.08 0.53 0.32 -0.55 8.24 8.61 2cmlA1 VAL 432 HA -0.12 0.29 0.93 -0.75 4.13 4.48 2cmlA1 VAL 432 HB 0.02 -0.09 -0.03 -0.04 2.12 1.98 2cmlA1 VAL 432 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.73 2cmlA1 VAL 432 HG23 -0.26 -0.01 -0.23 -0.04 0.95 0.41 2cmlA1 GLU 433 H 0.21 0.96 0.17 -0.55 8.60 9.39 2cmlA1 GLU 433 HA 0.19 0.10 0.71 -0.75 4.29 4.53 2cmlA1 GLU 433 HB2 0.27 0.05 0.04 -0.04 2.09 2.40 2cmlA1 GLU 433 HB3 0.28 0.06 0.20 -0.04 1.99 2.49 2cmlA1 GLU 433 HG2 0.12 -0.02 -0.40 -0.04 2.34 2.00 2cmlA1 GLU 433 HG3 0.11 0.01 -0.14 -0.04 2.34 2.27 2cmlA1 LEU 434 H 0.13 0.71 0.23 -0.55 8.37 8.90 2cmlA1 LEU 434 HA 0.18 0.25 0.80 -0.75 4.35 4.82 2cmlA1 LEU 434 HB2 0.14 -0.26 0.14 -0.04 1.64 1.63 2cmlA1 LEU 434 HB3 0.18 0.03 0.05 -0.04 1.64 1.86 2cmlA1 LEU 434 HG 0.13 0.09 -0.27 -0.04 1.64 1.55 2cmlA1 LEU 434 HD13 0.14 -0.06 -0.22 -0.04 0.93 0.75 2cmlA1 LEU 434 HD23 0.17 0.02 -0.18 -0.04 0.89 0.86 2cmlA1 ILE 435 H 0.17 0.59 0.03 -0.55 8.25 8.50 2cmlA1 ILE 435 HA 0.09 0.13 0.52 -0.75 4.18 4.17 2cmlA1 ILE 435 HB 0.05 0.05 0.21 -0.04 1.89 2.15 2cmlA1 ILE 435 HG12 0.03 -0.05 0.01 -0.04 1.49 1.44 2cmlA1 ILE 435 HG13 0.10 0.07 0.07 -0.04 1.21 1.41 2cmlA1 ILE 435 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.79 2cmlA1 ILE 435 HD13 -0.00 -0.02 0.16 -0.04 0.88 0.98 2cmlA1 ARG 436 H 0.13 0.53 0.26 -0.55 8.46 8.83 2cmlA1 ARG 436 HA 0.03 0.13 0.89 -0.75 4.34 4.64 2cmlA1 ARG 436 HB2 0.38 -0.04 -0.08 -0.04 1.90 2.11 2cmlA1 ARG 436 HB3 0.21 -0.04 0.00 -0.04 1.80 1.94 2cmlA1 ARG 436 HG2 0.18 0.11 -0.20 -0.04 1.67 1.72 2cmlA1 ARG 436 HG3 0.20 -0.11 -0.10 -0.04 1.67 1.62 2cmlA1 ARG 436 HD2 0.27 0.33 -0.19 -0.04 3.22 3.59 2cmlA1 ARG 436 HD3 0.23 -0.17 -0.07 -0.04 3.22 3.17 2cmlA1 GLY 437 H -0.25 0.04 0.17 -0.55 8.43 7.84 2cmlA1 GLY 437 HA2 -0.67 0.03 0.37 -0.51 4.01 3.22 2cmlA1 GLY 437 HA3 -0.67 0.22 0.68 -0.51 4.01 3.72 2cmlA1 ARG 438 H -0.30 0.53 0.28 -0.55 8.46 8.42 2cmlA1 ARG 438 HA -0.23 -0.03 0.09 -0.75 4.34 3.41 2cmlA1 ARG 438 HB2 -0.12 -0.03 -0.06 -0.04 1.90 1.65 2cmlA1 ARG 438 HB3 -0.12 -0.02 -0.00 -0.04 1.80 1.62 2cmlA1 ARG 438 HG2 -0.21 -0.02 -0.08 -0.04 1.67 1.32 2cmlA1 ARG 438 HG3 -0.26 0.11 -0.08 -0.04 1.67 1.40 2cmlA1 ARG 438 HD2 -0.09 -0.05 -0.06 -0.04 3.22 2.98 2cmlA1 ARG 438 HD3 -0.10 -0.04 -0.00 -0.04 3.22 3.03 2cmlA1 PRO 439 HA -0.15 0.04 0.30 -0.51 4.44 4.13 2cmlA1 PRO 439 HB2 -0.11 0.03 -0.00 -0.04 2.28 2.15 2cmlA1 PRO 439 HB3 -0.09 0.03 0.08 -0.04 2.02 2.00 2cmlA1 PRO 439 HG2 -0.14 0.00 0.08 -0.04 2.03 1.93 2cmlA1 PRO 439 HG3 -0.08 0.06 0.08 -0.04 2.03 2.06 2cmlA1 PRO 439 HD2 -0.17 0.06 0.26 -0.04 3.68 3.79 2cmlA1 PRO 439 HD3 -0.10 0.16 0.27 -0.04 3.65 3.94 2cmlA1 LYS 440 H -0.40 0.23 -0.04 -0.55 8.42 7.66 2cmlA1 LYS 440 HA -0.32 0.04 0.20 -0.75 4.32 3.48 2cmlA1 LYS 440 HB2 -1.43 0.08 0.07 -0.04 1.87 0.55 2cmlA1 LYS 440 HB3 -1.65 -0.04 0.05 -0.04 1.79 0.10 2cmlA1 LYS 440 HG2 -0.51 0.00 0.05 -0.04 1.46 0.96 2cmlA1 LYS 440 HG3 -1.15 0.02 0.01 -0.04 1.46 0.30 2cmlA1 LYS 440 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.35 2cmlA1 LYS 440 HD3 -0.24 0.01 -0.04 -0.04 1.68 1.37 2cmlA1 LYS 440 HE2 -0.06 -0.06 0.00 -0.04 2.99 2.83 2cmlA1 LYS 440 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2cmlA1 GLU 441 H -0.36 0.75 -0.20 -0.55 8.60 8.24 2cmlA1 GLU 441 HA -0.10 0.10 0.84 -0.75 4.29 4.38 2cmlA1 GLU 441 HB2 -0.28 -0.10 0.23 -0.04 2.09 1.90 2cmlA1 GLU 441 HB3 -0.11 -0.07 0.07 -0.04 1.99 1.84 2cmlA1 GLU 441 HG2 0.14 0.07 -0.09 -0.04 2.34 2.42 2cmlA1 GLU 441 HG3 -0.41 0.04 -0.15 -0.04 2.34 1.77 2cmlA1 SER 442 H -0.11 0.21 0.00 -0.55 8.46 8.01 2cmlA1 SER 442 HA -0.20 0.30 0.64 -0.75 4.49 4.47 2cmlA1 SER 442 HB2 -0.10 0.01 0.16 -0.04 3.95 3.99 2cmlA1 SER 442 HB3 -0.12 0.11 -0.03 -0.04 3.93 3.85 2cmlA1 SER 443 H -0.13 0.01 -0.26 -0.55 8.46 7.54 2cmlA1 SER 443 HA -0.06 0.16 0.73 -0.75 4.49 4.56 2cmlA1 SER 443 HB2 -0.02 0.01 0.06 -0.04 3.95 3.96 2cmlA1 SER 443 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.89 2cmlA1 VAL 444 H -0.30 0.13 -0.24 -0.55 8.24 7.29 2cmlA1 VAL 444 HA -0.18 0.24 0.60 -0.75 4.13 4.03 2cmlA1 VAL 444 HB -0.99 -0.06 0.11 -0.04 2.12 1.13 2cmlA1 VAL 444 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.63 2cmlA1 VAL 444 HG23 -1.46 0.03 -0.05 -0.04 0.95 -0.57 2cmlA1 LEU 445 H -0.21 0.17 0.11 -0.55 8.37 7.89 2cmlA1 LEU 445 HA -0.11 0.18 0.52 -0.75 4.35 4.19 2cmlA1 LEU 445 HB2 0.07 0.04 0.08 -0.04 1.64 1.80 2cmlA1 LEU 445 HB3 0.04 -0.11 0.12 -0.04 1.64 1.66 2cmlA1 LEU 445 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2cmlA1 LEU 445 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.70 2cmlA1 LEU 445 HD23 0.03 0.01 0.02 -0.04 0.89 0.92 2cmlA1 TRP 446 H -0.74 0.01 -0.09 -0.55 7.97 6.60 2cmlA1 TRP 446 HA -0.03 0.16 0.77 -0.75 4.62 4.76 2cmlA1 TRP 446 HB2 -0.06 0.07 0.00 -0.04 3.23 3.21 2cmlA1 TRP 446 HB3 -0.03 0.03 -0.18 -0.04 3.23 3.01 2cmlA1 TRP 446 HD1 -0.01 -0.00 -0.03 -0.04 7.22 7.13 2cmlA1 TRP 446 HE1 -0.01 0.10 -0.00 -0.04 10.20 10.24 2cmlA1 TRP 446 HE3 -0.13 0.05 -0.55 -0.04 7.59 6.91 2cmlA1 TRP 446 HZ2 -1.74 0.03 -0.10 -0.04 7.44 5.59 2cmlA1 TRP 446 HZ3 -0.19 -0.06 -0.35 -0.04 7.13 6.49 2cmlA1 TRP 446 HH2 -0.54 -0.09 -0.17 -0.04 7.19 6.35 2cmlA1 THR 447 H 0.26 0.31 0.07 -0.55 8.28 8.37 2cmlA1 THR 447 HA 0.13 0.18 0.73 -0.75 4.39 4.68 2cmlA1 THR 447 HB 0.06 0.15 -0.16 -0.04 4.32 4.33 2cmlA1 THR 447 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2cmlA1 SER 448 H 0.36 0.50 0.22 -0.55 8.46 9.00 2cmlA1 SER 448 HA 0.06 0.51 0.66 -0.75 4.49 4.97 2cmlA1 SER 448 HB2 -0.11 0.04 -0.10 -0.04 3.95 3.75 2cmlA1 SER 448 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.73 2cmlA1 ASN 449 H 0.00 0.26 0.21 -0.55 8.53 8.45 2cmlA1 ASN 449 HA 0.10 0.25 0.68 -0.75 4.76 5.04 2cmlA1 ASN 449 HB2 0.09 -0.05 -0.25 -0.04 2.88 2.63 2cmlA1 ASN 449 HB3 0.06 0.14 -0.53 -0.04 2.79 2.42 2cmlA1 ASN 449 HD21 0.10 -0.03 -0.30 -0.04 7.03 6.75 2cmlA1 ASN 449 HD22 0.10 0.25 -0.24 -0.04 7.74 7.81 2cmlA1 SER 450 H 0.11 0.46 0.30 -0.55 8.46 8.78 2cmlA1 SER 450 HA 0.08 0.21 0.73 -0.75 4.49 4.75 2cmlA1 SER 450 HB2 0.07 -0.29 0.28 -0.04 3.95 3.97 2cmlA1 SER 450 HB3 0.07 -0.10 0.06 -0.04 3.93 3.92 2cmlA1 ILE 451 H 0.09 0.03 0.24 -0.55 8.25 8.06 2cmlA1 ILE 451 HA 0.10 0.35 1.10 -0.75 4.18 4.97 2cmlA1 ILE 451 HB 0.06 -0.09 0.01 -0.04 1.89 1.83 2cmlA1 ILE 451 HG12 0.04 0.10 -0.15 -0.04 1.49 1.43 2cmlA1 ILE 451 HG13 0.12 -0.16 -0.49 -0.04 1.21 0.64 2cmlA1 ILE 451 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.64 2cmlA1 ILE 451 HD13 0.05 0.03 -0.10 -0.04 0.88 0.82 2cmlA1 VAL 452 H 0.06 0.55 0.34 -0.55 8.24 8.64 2cmlA1 VAL 452 HA -0.08 0.18 0.79 -0.75 4.13 4.27 2cmlA1 VAL 452 HB 0.06 0.04 0.12 -0.04 2.12 2.30 2cmlA1 VAL 452 HG13 0.07 0.01 -0.03 -0.04 0.97 0.98 2cmlA1 VAL 452 HG23 -0.31 0.01 0.10 -0.04 0.95 0.70 2cmlA1 ALA 453 H -0.24 0.60 0.40 -0.55 8.40 8.61 2cmlA1 ALA 453 HA -0.20 0.31 1.12 -0.75 4.34 4.81 2cmlA1 ALA 453 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.29 2cmlA1 LEU 454 H -0.65 0.69 0.42 -0.55 8.37 8.29 2cmlA1 LEU 454 HA -0.38 0.12 1.05 -0.75 4.35 4.40 2cmlA1 LEU 454 HB2 -1.12 -0.04 -0.06 -0.04 1.64 0.38 2cmlA1 LEU 454 HB3 -0.17 0.08 -0.12 -0.04 1.64 1.39 2cmlA1 LEU 454 HG -0.40 -0.02 -0.16 -0.04 1.64 1.02 2cmlA1 LEU 454 HD13 -0.42 -0.05 -0.32 -0.04 0.93 0.10 2cmlA1 LEU 454 HD23 0.12 0.01 -0.28 -0.04 0.89 0.71 2cmlA1 CYS 455 H -0.61 0.42 0.22 -0.55 8.50 7.98 2cmlA1 CYS 455 HA -0.01 0.26 1.02 -0.75 4.58 5.10 2cmlA1 CYS 455 HB2 -0.36 -0.01 0.03 -0.04 2.97 2.59 2cmlA1 CYS 455 HB3 -0.17 0.06 0.10 -0.04 2.97 2.91 2cmlA1 GLY 456 H -0.20 0.53 0.19 -0.55 8.43 8.41 2cmlA1 GLY 456 HA2 -1.08 0.13 0.60 -0.51 4.01 3.14 2cmlA1 GLY 456 HA3 -0.60 0.02 0.33 -0.51 4.01 3.24 2cmlA1 SER 457 H -0.50 0.72 0.41 -0.55 8.46 8.56 2cmlA1 SER 457 HA -0.08 0.11 0.58 -0.75 4.49 4.35 2cmlA1 SER 457 HB2 0.05 0.08 -0.03 -0.04 3.95 4.01 2cmlA1 SER 457 HB3 -0.09 0.05 -0.09 -0.04 3.93 3.76 2cmlA1 LYS 458 H -0.08 0.17 0.11 -0.55 8.42 8.06 2cmlA1 LYS 458 HA -0.07 0.08 0.61 -0.75 4.32 4.19 2cmlA1 LYS 458 HB2 -0.05 0.00 0.13 -0.04 1.87 1.91 2cmlA1 LYS 458 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.71 2cmlA1 LYS 458 HG2 -0.02 0.00 0.03 -0.04 1.46 1.42 2cmlA1 LYS 458 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.40 2cmlA1 LYS 458 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.63 2cmlA1 LYS 458 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2cmlA1 LYS 458 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2cmlA1 LYS 458 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2cmlA1 LYS 459 H -0.05 -0.05 -0.25 -0.55 8.42 7.51 2cmlA1 LYS 459 HA -0.01 0.16 0.29 -0.75 4.32 4.00 2cmlA1 LYS 459 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.69 2cmlA1 LYS 459 HB3 -0.01 0.00 -0.00 -0.04 1.79 1.74 2cmlA1 LYS 459 HG2 -0.03 -0.11 -0.02 -0.04 1.46 1.26 2cmlA1 LYS 459 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 2cmlA1 LYS 459 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2cmlA1 LYS 459 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2cmlA1 LYS 459 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2cmlA1 LYS 459 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2cmlA1 ARG 460 H 0.01 0.15 -0.01 -0.55 8.46 8.06 2cmlA1 ARG 460 HA 0.05 0.23 0.69 -0.75 4.34 4.55 2cmlA1 ARG 460 HB2 0.05 0.11 0.05 -0.04 1.90 2.07 2cmlA1 ARG 460 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 2cmlA1 ARG 460 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 2cmlA1 ARG 460 HG3 0.03 -0.01 0.12 -0.04 1.67 1.77 2cmlA1 ARG 460 HD2 0.05 0.05 -0.00 -0.04 3.22 3.27 2cmlA1 ARG 460 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2cmlA1 LEU 461 H 0.04 0.21 -0.28 -0.55 8.37 7.80 2cmlA1 LEU 461 HA 0.04 0.03 0.61 -0.75 4.35 4.27 2cmlA1 LEU 461 HB2 0.09 0.01 -0.06 -0.04 1.64 1.63 2cmlA1 LEU 461 HB3 0.08 0.11 0.01 -0.04 1.64 1.80 2cmlA1 LEU 461 HG 0.02 -0.08 -0.28 -0.04 1.64 1.25 2cmlA1 LEU 461 HD13 0.07 0.00 -0.17 -0.04 0.93 0.80 2cmlA1 LEU 461 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 2cmlA1 GLY 462 H 0.03 0.06 0.15 -0.55 8.43 8.12 2cmlA1 GLY 462 HA2 0.07 0.11 0.69 -0.51 4.01 4.37 2cmlA1 GLY 462 HA3 0.02 -0.01 0.34 -0.51 4.01 3.86 2cmlA1 SER 463 H 0.08 0.21 0.21 -0.55 8.46 8.41 2cmlA1 SER 463 HA 0.21 0.19 0.96 -0.75 4.49 5.10 2cmlA1 SER 463 HB2 0.31 0.16 0.04 -0.04 3.95 4.42 2cmlA1 SER 463 HB3 0.24 0.06 -0.24 -0.04 3.93 3.95 2cmlA1 TRP 464 H 0.41 0.24 0.18 -0.55 7.97 8.25 2cmlA1 TRP 464 HA -0.05 0.09 0.19 -0.75 4.62 4.09 2cmlA1 TRP 464 HB2 -0.17 -0.09 0.21 -0.04 3.23 3.13 2cmlA1 TRP 464 HB3 -0.12 0.07 0.14 -0.04 3.23 3.28 2cmlA1 TRP 464 HD1 -0.90 -0.04 -0.02 -0.04 7.22 6.22 2cmlA1 TRP 464 HE1 -1.82 -0.01 -0.06 -0.04 10.20 8.27 2cmlA1 TRP 464 HE3 -0.12 -0.02 0.02 -0.04 7.59 7.42 2cmlA1 TRP 464 HZ2 -0.19 -0.00 -0.03 -0.04 7.44 7.18 2cmlA1 TRP 464 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 2cmlA1 TRP 464 HH2 -0.08 -0.01 -0.01 -0.04 7.19 7.05 2cmlA1 SER 465 H 0.00 0.06 0.07 -0.55 8.46 8.05 2cmlA1 SER 465 HA 0.06 0.27 0.42 -0.75 4.49 4.48 2cmlA1 SER 465 HB2 0.02 0.00 0.05 -0.04 3.95 3.99 2cmlA1 SER 465 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2cmlA1 TRP 466 H 0.25 0.58 0.30 -0.55 7.97 8.56 2cmlA1 TRP 466 HA -0.23 0.17 0.74 -0.75 4.62 4.54 2cmlA1 TRP 466 HB2 0.06 0.07 0.16 -0.04 3.23 3.48 2cmlA1 TRP 466 HB3 0.00 -0.05 0.18 -0.04 3.23 3.32 2cmlA1 TRP 466 HD1 0.17 0.09 0.10 -0.04 7.22 7.54 2cmlA1 TRP 466 HE1 0.30 -0.02 0.03 -0.04 10.20 10.46 2cmlA1 TRP 466 HE3 -0.03 0.01 0.00 -0.04 7.59 7.53 2cmlA1 TRP 466 HZ2 0.35 -0.02 0.01 -0.04 7.44 7.73 2cmlA1 TRP 466 HZ3 0.17 -0.01 -0.04 -0.04 7.13 7.22 2cmlA1 TRP 466 HH2 0.39 -0.01 -0.03 -0.04 7.19 7.50 2cmlA1 HIS 467 H 0.03 0.06 -0.27 -0.55 8.41 7.68 2cmlA1 HIS 467 HA 0.10 0.14 0.38 -0.75 4.63 4.50 2cmlA1 HIS 467 HB2 0.02 -0.11 0.07 -0.04 3.26 3.20 2cmlA1 HIS 467 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 2cmlA1 HIS 467 HD2 -0.04 -0.10 -0.10 -0.04 6.97 6.68 2cmlA1 HIS 467 HE1 -0.29 0.04 -0.03 -0.04 7.75 7.43 2cmlA1 ASP 468 H 0.20 0.16 0.13 -0.55 8.40 8.34 2cmlA1 ASP 468 HA 0.11 0.06 0.37 -0.75 4.63 4.41 2cmlA1 ASP 468 HB2 0.17 0.14 0.09 -0.04 2.71 3.07 2cmlA1 ASP 468 HB3 0.18 -0.04 0.13 -0.04 2.70 2.93 2cmlA1 GLY 469 H 0.18 0.05 -0.10 -0.55 8.43 8.01 2cmlA1 GLY 469 HA2 0.12 0.01 0.19 -0.51 4.01 3.83 2cmlA1 GLY 469 HA3 0.01 0.18 0.43 -0.51 4.01 4.11 2cmlA1 ALA 470 H 0.15 0.01 -0.20 -0.55 8.40 7.81 2cmlA1 ALA 470 HA 0.16 0.25 0.86 -0.75 4.34 4.85 2cmlA1 ALA 470 HB3 0.28 0.00 -0.21 -0.04 1.41 1.44 2cmlA1 GLU 471 H 0.07 0.25 0.04 -0.55 8.60 8.42 2cmlA1 GLU 471 HA -0.05 0.12 0.68 -0.75 4.29 4.29 2cmlA1 GLU 471 HB2 -1.18 0.05 0.17 -0.04 2.09 1.09 2cmlA1 GLU 471 HB3 -0.56 -0.08 0.02 -0.04 1.99 1.33 2cmlA1 GLU 471 HG2 -0.22 0.06 -0.01 -0.04 2.34 2.14 2cmlA1 GLU 471 HG3 -0.42 0.04 -0.00 -0.04 2.34 1.92 2cmlA1 ILE 472 H 0.08 0.26 0.12 -0.55 8.25 8.15 2cmlA1 ILE 472 HA 0.33 0.10 0.27 -0.75 4.18 4.12 2cmlA1 ILE 472 HB 0.09 0.04 0.10 -0.04 1.89 2.08 2cmlA1 ILE 472 HG12 -0.08 -0.02 -0.04 -0.04 1.49 1.30 2cmlA1 ILE 472 HG13 0.01 0.03 -0.08 -0.04 1.21 1.13 2cmlA1 ILE 472 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 2cmlA1 ILE 472 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 2cmlA1 ILE 473 H -0.03 0.04 -0.32 -0.55 8.25 7.40 2cmlA1 ILE 473 HA 0.06 0.06 0.24 -0.75 4.18 3.79 2cmlA1 ILE 473 HB -0.09 0.00 -0.02 -0.04 1.89 1.74 2cmlA1 ILE 473 HG12 -0.03 -0.08 0.03 -0.04 1.49 1.36 2cmlA1 ILE 473 HG13 -0.01 0.05 0.01 -0.04 1.21 1.21 2cmlA1 ILE 473 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 2cmlA1 ILE 473 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 2cmlA1 TYR 474 H -0.07 0.37 -0.33 -0.55 8.29 7.70 2cmlA1 TYR 474 HA -0.03 0.07 0.57 -0.75 4.56 4.41 2cmlA1 TYR 474 HB2 -0.13 0.09 0.06 -0.04 3.06 3.03 2cmlA1 TYR 474 HB3 -0.23 0.03 0.09 -0.04 2.98 2.83 2cmlA1 TYR 474 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2cmlA1 TYR 474 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2cmlA1 PHE 475 H 0.36 0.53 -0.23 -0.55 8.34 8.44 2cmlA1 PHE 475 HA 0.19 0.19 0.75 -0.75 4.62 5.00 2cmlA1 PHE 475 HB2 0.24 0.05 0.03 -0.04 3.15 3.43 2cmlA1 PHE 475 HB3 0.41 -0.06 0.10 -0.04 3.06 3.47 2cmlA1 PHE 475 HD2 0.30 0.03 -0.08 -0.04 7.28 7.49 2cmlA1 PHE 475 HE2 0.04 -0.03 -0.20 -0.04 7.38 7.15 2cmlA1 PHE 475 HZ -0.01 0.14 -0.14 -0.04 7.32 7.26 2cmlA1 GLU 476 H 0.17 0.20 -0.35 -0.55 8.60 8.07 2cmlA1 GLU 476 HA 0.10 0.22 0.49 -0.75 4.29 4.34 2cmlA1 GLU 476 HB2 0.08 0.15 0.12 -0.04 2.09 2.40 2cmlA1 GLU 476 HB3 0.05 -0.03 0.07 -0.04 1.99 2.05 2cmlA1 GLU 476 HG2 0.03 0.17 -0.02 -0.04 2.34 2.48 2cmlA1 GLU 476 HG3 0.08 -0.01 -0.22 -0.04 2.34 2.15