============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 -12.897 -3.165 6.387 -99.200 -91.000 PHE 4 1.000 -17.358 -6.310 4.945 -99.200 -91.000 TRP 10 1.040 -11.038 -2.102 -6.989 -99.200 -91.000 TRP6 10 1.020 -10.535 0.044 -7.934 -99.200 -91.000 HIS 14 0.900 -6.753 -12.006 -13.441 -99.200 -91.000 TYR 17 0.840 2.237 -3.012 -9.244 -99.200 -91.000 TYR 22 0.840 7.914 5.251 -11.083 -99.200 -91.000 TRP 42 1.040 -0.727 -5.977 -0.139 -99.200 -91.000 TRP6 42 1.020 0.764 -6.704 1.586 -99.200 -91.000 PHE 50 1.000 -3.348 -6.698 -5.856 -99.200 -91.000 TYR 54 0.840 -3.147 -6.504 -16.684 -99.200 -91.000 PHE 64 1.000 7.193 12.107 -7.925 -99.200 -91.000 HIS 69 0.900 -0.190 16.855 -1.079 -99.200 -91.000 PHE 72 1.000 -7.113 11.124 4.544 -99.200 -91.000 TYR 73 0.840 -2.333 8.310 9.229 -99.200 -91.000 PHE 75 1.000 5.416 18.166 6.631 -99.200 -91.000 HIS 84 0.900 0.304 13.517 2.588 -99.200 -91.000 TYR 86 0.840 -6.542 10.782 0.049 -99.200 -91.000 HIS 97 0.900 -1.002 12.667 -2.118 -99.200 -91.000 PHE 98 1.000 3.143 5.068 -1.582 -99.200 -91.000 TRP 104 1.040 11.025 7.078 -0.145 -99.200 -91.000 TRP6 104 1.020 9.635 6.098 1.459 -99.200 -91.000 PHE 114 1.000 6.445 -4.213 1.815 -99.200 -91.000 HIS 119 0.900 -0.983 3.834 5.804 -99.200 -91.000 HIS 123 0.900 -4.753 3.353 5.019 -99.200 -91.000 PHE 128 1.000 -9.239 3.435 5.939 -99.200 -91.000 HIS 129 0.900 -6.369 3.347 9.225 -99.200 -91.000 TYR 138 0.840 4.800 -5.167 12.999 -99.200 -91.000 TYR 141 0.840 8.309 1.677 6.089 -99.200 -91.000 HIS 142 0.900 11.252 -4.619 14.257 -99.200 -91.000 PHE 150 1.000 3.233 -7.874 5.596 -99.200 -91.000 TYR 164 0.840 -10.979 -15.715 -0.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA15 PHE 83 HA -0.12 -0.06 0.14 -0.75 4.62 3.83 1umsA15 PHE 83 HB2 -0.00 -0.10 0.17 -0.04 3.15 3.18 1umsA15 PHE 83 HB3 0.02 -0.00 0.09 -0.04 3.06 3.13 1umsA15 PHE 83 HD2 0.15 -0.02 0.08 -0.04 7.28 7.44 1umsA15 PHE 83 HE2 0.20 0.01 -0.04 -0.04 7.38 7.51 1umsA15 PHE 83 HZ 0.10 0.14 -0.17 -0.04 7.32 7.35 1umsA15 ARG 84 H 0.16 0.04 0.14 -0.55 8.46 8.24 1umsA15 ARG 84 HA -0.26 0.01 0.46 -0.75 4.34 3.79 1umsA15 ARG 84 HB2 0.00 -0.09 0.23 -0.04 1.90 2.01 1umsA15 ARG 84 HB3 -0.20 0.04 0.14 -0.04 1.80 1.74 1umsA15 ARG 84 HG2 -0.69 -0.02 0.19 -0.04 1.67 1.11 1umsA15 ARG 84 HG3 -0.35 -0.02 0.17 -0.04 1.67 1.43 1umsA15 ARG 84 HD2 -0.12 0.02 0.09 -0.04 3.22 3.16 1umsA15 ARG 84 HD3 0.04 0.04 0.16 -0.04 3.22 3.42 1umsA15 THR 85 H -1.33 -0.06 -0.15 -0.55 8.28 6.19 1umsA15 THR 85 HA -0.32 0.01 0.40 -0.75 4.39 3.73 1umsA15 THR 85 HB -0.74 0.12 -0.07 -0.04 4.32 3.60 1umsA15 THR 85 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 1umsA15 PHE 86 H -0.09 -0.05 0.06 -0.55 8.34 7.71 1umsA15 PHE 86 HA -0.09 -0.17 0.26 -0.75 4.62 3.87 1umsA15 PHE 86 HB2 -0.07 -0.07 0.01 -0.04 3.15 2.98 1umsA15 PHE 86 HB3 -0.13 -0.07 -0.13 -0.04 3.06 2.68 1umsA15 PHE 86 HD2 -0.11 -0.04 -0.26 -0.04 7.28 6.82 1umsA15 PHE 86 HE2 0.14 -0.08 -0.02 -0.04 7.38 7.37 1umsA15 PHE 86 HZ 0.07 -0.09 -0.00 -0.04 7.32 7.26 1umsA15 PRO 87 HA 0.11 -0.06 0.35 -0.51 4.44 4.33 1umsA15 PRO 87 HB2 0.06 0.03 0.09 -0.04 2.28 2.41 1umsA15 PRO 87 HB3 0.11 0.02 0.07 -0.04 2.02 2.17 1umsA15 PRO 87 HG2 0.06 0.04 -0.03 -0.04 2.03 2.06 1umsA15 PRO 87 HG3 0.12 0.01 0.01 -0.04 2.03 2.13 1umsA15 PRO 87 HD2 0.04 0.10 0.36 -0.04 3.68 4.14 1umsA15 PRO 87 HD3 0.19 0.19 0.03 -0.04 3.65 4.02 1umsA15 GLY 88 H 0.06 0.16 0.18 -0.55 8.43 8.29 1umsA15 GLY 88 HA2 0.05 -0.03 0.42 -0.51 4.01 3.94 1umsA15 GLY 88 HA3 0.04 0.09 0.54 -0.51 4.01 4.16 1umsA15 ILE 89 H 0.05 -0.25 -0.94 -0.55 8.25 6.56 1umsA15 ILE 89 HA 0.06 -0.18 0.19 -0.75 4.18 3.49 1umsA15 ILE 89 HB 0.08 0.34 0.46 -0.04 1.89 2.73 1umsA15 ILE 89 HG12 0.11 -0.26 0.10 -0.04 1.49 1.40 1umsA15 ILE 89 HG13 0.08 -0.03 -0.20 -0.04 1.21 1.03 1umsA15 ILE 89 HG23 0.21 -0.10 -0.20 -0.04 0.93 0.80 1umsA15 ILE 89 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.79 1umsA15 PRO 90 HA -0.18 0.20 0.41 -0.51 4.44 4.36 1umsA15 PRO 90 HB2 -0.29 -0.02 0.09 -0.04 2.28 2.02 1umsA15 PRO 90 HB3 -0.28 0.08 0.17 -0.04 2.02 1.94 1umsA15 PRO 90 HG2 -0.07 -0.03 0.04 -0.04 2.03 1.94 1umsA15 PRO 90 HG3 -0.18 0.26 0.11 -0.04 2.03 2.18 1umsA15 PRO 90 HD2 0.07 0.11 0.15 -0.04 3.68 3.96 1umsA15 PRO 90 HD3 -0.02 -0.10 0.05 -0.04 3.65 3.54 1umsA15 LYS 91 H -0.57 0.09 0.03 -0.55 8.42 7.42 1umsA15 LYS 91 HA -0.29 0.16 0.39 -0.75 4.32 3.82 1umsA15 LYS 91 HB2 -0.47 -0.02 0.09 -0.04 1.87 1.44 1umsA15 LYS 91 HB3 -1.06 0.03 0.10 -0.04 1.79 0.82 1umsA15 LYS 91 HG2 -0.32 -0.01 0.12 -0.04 1.46 1.21 1umsA15 LYS 91 HG3 -0.24 0.02 0.04 -0.04 1.46 1.24 1umsA15 LYS 91 HD2 -0.17 -0.04 0.04 -0.04 1.69 1.48 1umsA15 LYS 91 HD3 -0.26 -0.02 0.05 -0.04 1.68 1.41 1umsA15 LYS 91 HE2 -0.53 0.06 0.04 -0.04 2.99 2.53 1umsA15 LYS 91 HE3 -0.29 -0.02 0.07 -0.04 2.99 2.71 1umsA15 TRP 92 H -0.11 0.60 -0.71 -0.55 7.97 7.21 1umsA15 TRP 92 HA 0.00 0.07 0.55 -0.75 4.62 4.49 1umsA15 TRP 92 HB2 -0.01 0.08 -0.14 -0.04 3.23 3.13 1umsA15 TRP 92 HB3 0.01 -0.09 0.09 -0.04 3.23 3.19 1umsA15 TRP 92 HD1 0.00 0.02 -0.11 -0.04 7.22 7.10 1umsA15 TRP 92 HE1 0.04 -0.06 -0.07 -0.04 10.20 10.07 1umsA15 TRP 92 HE3 0.01 -0.03 0.06 -0.04 7.59 7.59 1umsA15 TRP 92 HZ2 0.03 0.05 -0.01 -0.04 7.44 7.47 1umsA15 TRP 92 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.04 1umsA15 TRP 92 HH2 0.01 0.23 0.09 -0.04 7.19 7.48 1umsA15 ARG 93 H 0.23 -0.09 0.16 -0.55 8.46 8.21 1umsA15 ARG 93 HA 0.10 0.32 0.82 -0.75 4.34 4.82 1umsA15 ARG 93 HB2 0.09 -0.08 0.04 -0.04 1.90 1.91 1umsA15 ARG 93 HB3 0.07 0.01 0.02 -0.04 1.80 1.86 1umsA15 ARG 93 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.59 1umsA15 ARG 93 HG3 0.06 0.23 -0.17 -0.04 1.67 1.74 1umsA15 ARG 93 HD2 0.11 -0.14 -0.31 -0.04 3.22 2.84 1umsA15 ARG 93 HD3 0.08 -0.04 -0.08 -0.04 3.22 3.14 1umsA15 LYS 94 H 0.13 -0.13 0.15 -0.55 8.42 8.01 1umsA15 LYS 94 HA 0.09 0.12 0.45 -0.75 4.32 4.23 1umsA15 LYS 94 HB2 0.05 -0.03 0.01 -0.04 1.87 1.86 1umsA15 LYS 94 HB3 0.11 0.02 -0.06 -0.04 1.79 1.82 1umsA15 LYS 94 HG2 0.09 0.05 -0.01 -0.04 1.46 1.55 1umsA15 LYS 94 HG3 0.09 -0.07 0.03 -0.04 1.46 1.47 1umsA15 LYS 94 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.71 1umsA15 LYS 94 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 1umsA15 LYS 94 HE2 0.16 0.14 -0.01 -0.04 2.99 3.24 1umsA15 LYS 94 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.01 1umsA15 THR 95 H 0.08 0.21 0.03 -0.55 8.28 8.05 1umsA15 THR 95 HA -0.17 0.07 0.63 -0.75 4.39 4.16 1umsA15 THR 95 HB -0.22 0.28 -0.04 -0.04 4.32 4.29 1umsA15 THR 95 HG23 -0.05 -0.00 -0.30 -0.04 1.22 0.83 1umsA15 HIS 96 H -0.09 0.17 -0.69 -0.55 8.41 7.26 1umsA15 HIS 96 HA -0.19 0.01 0.48 -0.75 4.63 4.18 1umsA15 HIS 96 HB2 0.03 -0.06 0.04 -0.04 3.26 3.23 1umsA15 HIS 96 HB3 -0.03 0.08 0.07 -0.04 3.20 3.27 1umsA15 HIS 96 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 1umsA15 HIS 96 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 1umsA15 LEU 97 H -0.40 -0.13 0.05 -0.55 8.37 7.33 1umsA15 LEU 97 HA -0.19 0.25 0.50 -0.75 4.35 4.15 1umsA15 LEU 97 HB2 -0.51 -0.06 0.11 -0.04 1.64 1.14 1umsA15 LEU 97 HB3 -0.33 -0.04 0.18 -0.04 1.64 1.41 1umsA15 LEU 97 HG -0.24 -0.03 -0.16 -0.04 1.64 1.17 1umsA15 LEU 97 HD13 -0.38 0.01 -0.01 -0.04 0.93 0.52 1umsA15 LEU 97 HD23 -0.82 0.01 0.01 -0.04 0.89 0.06 1umsA15 THR 98 H -0.19 0.17 0.20 -0.55 8.28 7.91 1umsA15 THR 98 HA -0.05 0.26 0.93 -0.75 4.39 4.77 1umsA15 THR 98 HB -0.10 -0.02 0.03 -0.04 4.32 4.18 1umsA15 THR 98 HG23 -0.07 0.03 -0.12 -0.04 1.22 1.02 1umsA15 TYR 99 H -0.16 0.41 -0.03 -0.55 8.29 7.96 1umsA15 TYR 99 HA -0.07 0.28 0.87 -0.75 4.56 4.89 1umsA15 TYR 99 HB2 -0.07 -0.00 0.01 -0.04 3.06 2.96 1umsA15 TYR 99 HB3 -0.08 0.05 -0.12 -0.04 2.98 2.79 1umsA15 TYR 99 HD2 -0.05 -0.07 -0.15 -0.04 7.15 6.84 1umsA15 TYR 99 HE2 -0.05 0.11 -0.02 -0.04 6.85 6.85 1umsA15 ARG 100 H -0.00 0.58 0.20 -0.55 8.46 8.68 1umsA15 ARG 100 HA -0.09 0.11 0.90 -0.75 4.34 4.51 1umsA15 ARG 100 HB2 -0.05 0.00 -0.06 -0.04 1.90 1.75 1umsA15 ARG 100 HB3 -0.05 0.02 0.18 -0.04 1.80 1.91 1umsA15 ARG 100 HG2 -0.06 0.06 -0.31 -0.04 1.67 1.32 1umsA15 ARG 100 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 1umsA15 ARG 100 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1umsA15 ARG 100 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.15 1umsA15 ILE 101 H -0.11 0.21 0.06 -0.55 8.25 7.87 1umsA15 ILE 101 HA -0.25 -0.13 0.57 -0.75 4.18 3.61 1umsA15 ILE 101 HB -1.21 0.24 0.09 -0.04 1.89 0.97 1umsA15 ILE 101 HG12 -0.08 0.05 0.15 -0.04 1.49 1.56 1umsA15 ILE 101 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 1umsA15 ILE 101 HG23 -0.33 -0.05 -0.14 -0.04 0.93 0.37 1umsA15 ILE 101 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.97 1umsA15 VAL 102 H -0.24 -0.08 0.30 -0.55 8.24 7.67 1umsA15 VAL 102 HA -0.05 0.20 0.63 -0.75 4.13 4.16 1umsA15 VAL 102 HB -0.15 -0.06 -0.27 -0.04 2.12 1.60 1umsA15 VAL 102 HG13 -0.05 -0.01 0.00 -0.04 0.97 0.87 1umsA15 VAL 102 HG23 -0.06 0.04 -0.08 -0.04 0.95 0.81 1umsA15 ASN 103 H -0.32 -0.17 -0.03 -0.55 8.53 7.46 1umsA15 ASN 103 HA -0.50 0.11 0.43 -0.75 4.76 4.04 1umsA15 ASN 103 HB2 -0.39 0.16 -0.21 -0.04 2.88 2.40 1umsA15 ASN 103 HB3 -0.37 -0.00 0.02 -0.04 2.79 2.39 1umsA15 ASN 103 HD21 -0.20 0.09 -0.14 -0.04 7.03 6.74 1umsA15 ASN 103 HD22 -0.25 0.00 0.02 -0.04 7.74 7.48 1umsA15 TYR 104 H -0.68 -0.07 0.09 -0.55 8.29 7.08 1umsA15 TYR 104 HA -0.11 -0.01 0.21 -0.75 4.56 3.89 1umsA15 TYR 104 HB2 0.24 0.06 -0.09 -0.04 3.06 3.23 1umsA15 TYR 104 HB3 0.09 -0.04 0.16 -0.04 2.98 3.15 1umsA15 TYR 104 HD2 0.05 -0.04 0.02 -0.04 7.15 7.13 1umsA15 TYR 104 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 1umsA15 THR 105 H -0.35 -0.10 0.16 -0.55 8.28 7.44 1umsA15 THR 105 HA -0.02 0.21 0.53 -0.75 4.39 4.36 1umsA15 THR 105 HB -0.12 -0.11 0.20 -0.04 4.32 4.25 1umsA15 THR 105 HG23 0.28 -0.03 -0.05 -0.04 1.22 1.38 1umsA15 PRO 106 HA 0.11 0.08 0.30 -0.51 4.44 4.42 1umsA15 PRO 106 HB2 0.09 0.03 0.19 -0.04 2.28 2.56 1umsA15 PRO 106 HB3 0.12 0.03 0.12 -0.04 2.02 2.25 1umsA15 PRO 106 HG2 0.13 0.06 0.05 -0.04 2.03 2.22 1umsA15 PRO 106 HG3 0.15 0.04 0.10 -0.04 2.03 2.27 1umsA15 PRO 106 HD2 0.20 0.09 0.18 -0.04 3.68 4.11 1umsA15 PRO 106 HD3 0.29 0.19 0.27 -0.04 3.65 4.36 1umsA15 ASP 107 H 0.18 0.32 -0.52 -0.55 8.40 7.84 1umsA15 ASP 107 HA 0.12 0.21 0.74 -0.75 4.63 4.95 1umsA15 ASP 107 HB2 0.50 -0.18 0.06 -0.04 2.71 3.04 1umsA15 ASP 107 HB3 0.17 -0.04 0.00 -0.04 2.70 2.79 1umsA15 LEU 108 H 0.24 -0.08 0.02 -0.55 8.37 8.01 1umsA15 LEU 108 HA 0.10 0.28 0.61 -0.75 4.35 4.58 1umsA15 LEU 108 HB2 0.11 -0.10 -0.12 -0.04 1.64 1.49 1umsA15 LEU 108 HB3 0.09 0.08 0.04 -0.04 1.64 1.81 1umsA15 LEU 108 HG 0.28 -0.15 -0.23 -0.04 1.64 1.50 1umsA15 LEU 108 HD13 0.18 -0.06 -0.15 -0.04 0.93 0.86 1umsA15 LEU 108 HD23 0.10 0.05 -0.21 -0.04 0.89 0.78 1umsA15 PRO 109 HA 0.03 0.16 0.48 -0.51 4.44 4.61 1umsA15 PRO 109 HB2 0.02 -0.20 0.07 -0.04 2.28 2.13 1umsA15 PRO 109 HB3 0.01 0.09 0.10 -0.04 2.02 2.19 1umsA15 PRO 109 HG2 0.02 0.09 0.07 -0.04 2.03 2.17 1umsA15 PRO 109 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 1umsA15 PRO 109 HD2 0.05 0.04 0.17 -0.04 3.68 3.91 1umsA15 PRO 109 HD3 0.05 0.28 0.14 -0.04 3.65 4.08 1umsA15 LYS 110 H 0.00 0.28 0.16 -0.55 8.42 8.31 1umsA15 LYS 110 HA 0.11 0.09 0.38 -0.75 4.32 4.15 1umsA15 LYS 110 HB2 -0.54 0.06 0.03 -0.04 1.87 1.38 1umsA15 LYS 110 HB3 -0.11 0.14 0.13 -0.04 1.79 1.91 1umsA15 LYS 110 HG2 -0.08 -0.06 0.13 -0.04 1.46 1.41 1umsA15 LYS 110 HG3 -0.17 0.03 -0.03 -0.04 1.46 1.24 1umsA15 LYS 110 HD2 -0.13 0.06 0.04 -0.04 1.69 1.62 1umsA15 LYS 110 HD3 -0.13 0.03 0.02 -0.04 1.68 1.57 1umsA15 LYS 110 HE2 -0.41 -0.02 -0.03 -0.04 2.99 2.50 1umsA15 LYS 110 HE3 -0.68 0.02 0.01 -0.04 2.99 2.30 1umsA15 ASP 111 H -0.03 0.14 -0.21 -0.55 8.40 7.75 1umsA15 ASP 111 HA 0.02 0.11 0.42 -0.75 4.63 4.43 1umsA15 ASP 111 HB2 -0.02 0.05 0.06 -0.04 2.71 2.76 1umsA15 ASP 111 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.64 1umsA15 ALA 112 H 0.03 0.30 -0.41 -0.55 8.40 7.77 1umsA15 ALA 112 HA 0.02 0.15 0.45 -0.75 4.34 4.21 1umsA15 ALA 112 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1umsA15 VAL 113 H 0.05 0.54 -0.22 -0.55 8.24 8.06 1umsA15 VAL 113 HA -0.03 -0.10 0.54 -0.75 4.13 3.78 1umsA15 VAL 113 HB 0.07 0.22 0.09 -0.04 2.12 2.47 1umsA15 VAL 113 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1umsA15 VAL 113 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.77 1umsA15 ASP 114 H 0.12 0.48 -0.15 -0.55 8.40 8.29 1umsA15 ASP 114 HA 0.13 -0.02 0.45 -0.75 4.63 4.44 1umsA15 ASP 114 HB2 0.30 0.10 0.12 -0.04 2.71 3.19 1umsA15 ASP 114 HB3 0.11 0.14 0.14 -0.04 2.70 3.04 1umsA15 SER 115 H 0.03 0.40 -0.37 -0.55 8.46 7.99 1umsA15 SER 115 HA -0.04 0.04 0.33 -0.75 4.49 4.06 1umsA15 SER 115 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 1umsA15 SER 115 HB3 -0.05 -0.01 0.00 -0.04 3.93 3.83 1umsA15 ALA 116 H -0.01 0.14 -0.68 -0.55 8.40 7.30 1umsA15 ALA 116 HA -0.05 0.09 0.36 -0.75 4.34 3.98 1umsA15 ALA 116 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 1umsA15 VAL 117 H -0.04 0.40 -0.17 -0.55 8.24 7.88 1umsA15 VAL 117 HA -0.08 -0.05 0.42 -0.75 4.13 3.67 1umsA15 VAL 117 HB -0.01 0.17 0.22 -0.04 2.12 2.45 1umsA15 VAL 117 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.72 1umsA15 VAL 117 HG23 0.09 -0.01 0.06 -0.04 0.95 1.06 1umsA15 GLU 118 H -0.24 0.45 0.04 -0.55 8.60 8.30 1umsA15 GLU 118 HA -0.76 -0.03 0.28 -0.75 4.29 3.03 1umsA15 GLU 118 HB2 0.06 -0.00 0.05 -0.04 2.09 2.16 1umsA15 GLU 118 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 1umsA15 GLU 118 HG2 -0.12 0.06 -0.26 -0.04 2.34 1.98 1umsA15 GLU 118 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1umsA15 LYS 119 H -0.36 0.32 -0.78 -0.55 8.42 7.04 1umsA15 LYS 119 HA -0.41 0.09 0.57 -0.75 4.32 3.82 1umsA15 LYS 119 HB2 -0.74 0.15 0.22 -0.04 1.87 1.47 1umsA15 LYS 119 HB3 -0.79 -0.07 0.04 -0.04 1.79 0.93 1umsA15 LYS 119 HG2 -0.30 0.05 0.05 -0.04 1.46 1.22 1umsA15 LYS 119 HG3 -0.26 0.05 0.04 -0.04 1.46 1.25 1umsA15 LYS 119 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.43 1umsA15 LYS 119 HD3 -0.27 -0.03 -0.02 -0.04 1.68 1.32 1umsA15 LYS 119 HE2 -0.75 -0.13 0.02 -0.04 2.99 2.09 1umsA15 LYS 119 HE3 -0.29 0.20 -0.01 -0.04 2.99 2.85 1umsA15 ALA 120 H -0.68 0.44 0.16 -0.55 8.40 7.77 1umsA15 ALA 120 HA -1.49 -0.11 0.38 -0.75 4.34 2.38 1umsA15 ALA 120 HB3 -0.07 -0.04 0.10 -0.04 1.41 1.36 1umsA15 LEU 121 H -0.83 0.31 -0.31 -0.55 8.37 7.00 1umsA15 LEU 121 HA -1.16 -0.03 0.15 -0.75 4.35 2.56 1umsA15 LEU 121 HB2 -0.68 0.20 -0.08 -0.04 1.64 1.04 1umsA15 LEU 121 HB3 -0.51 0.13 -0.29 -0.04 1.64 0.93 1umsA15 LEU 121 HG -0.99 0.01 -0.16 -0.04 1.64 0.46 1umsA15 LEU 121 HD13 -1.12 -0.01 -0.17 -0.04 0.93 -0.41 1umsA15 LEU 121 HD23 -1.05 -0.02 -0.32 -0.04 0.89 -0.55 1umsA15 LYS 122 H -0.58 0.32 -0.50 -0.55 8.42 7.10 1umsA15 LYS 122 HA -0.15 0.07 0.28 -0.75 4.32 3.77 1umsA15 LYS 122 HB2 -0.27 0.14 0.24 -0.04 1.87 1.93 1umsA15 LYS 122 HB3 -0.31 -0.02 0.14 -0.04 1.79 1.56 1umsA15 LYS 122 HG2 -0.10 -0.04 -0.15 -0.04 1.46 1.13 1umsA15 LYS 122 HG3 -0.09 0.01 0.03 -0.04 1.46 1.37 1umsA15 LYS 122 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.49 1umsA15 LYS 122 HD3 -0.15 -0.00 -0.03 -0.04 1.68 1.46 1umsA15 LYS 122 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1umsA15 LYS 122 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.86 1umsA15 VAL 123 H -0.53 0.37 -0.07 -0.55 8.24 7.47 1umsA15 VAL 123 HA 0.04 0.21 0.68 -0.75 4.13 4.30 1umsA15 VAL 123 HB -0.02 0.00 0.05 -0.04 2.12 2.11 1umsA15 VAL 123 HG13 0.30 -0.06 -0.00 -0.04 0.97 1.16 1umsA15 VAL 123 HG23 0.00 -0.02 -0.23 -0.04 0.95 0.66 1umsA15 TRP 124 H -0.31 0.52 -0.13 -0.55 7.97 7.50 1umsA15 TRP 124 HA 0.03 -0.09 0.46 -0.75 4.62 4.27 1umsA15 TRP 124 HB2 -0.28 0.16 -0.10 -0.04 3.23 2.97 1umsA15 TRP 124 HB3 0.04 -0.05 0.01 -0.04 3.23 3.20 1umsA15 TRP 124 HD1 -0.31 0.02 -0.28 -0.04 7.22 6.61 1umsA15 TRP 124 HE1 -0.17 -0.09 -0.16 -0.04 10.20 9.74 1umsA15 TRP 124 HE3 -0.12 -0.09 -0.28 -0.04 7.59 7.06 1umsA15 TRP 124 HZ2 -0.18 -0.12 0.03 -0.04 7.44 7.13 1umsA15 TRP 124 HZ3 -0.74 -0.08 -0.12 -0.04 7.13 6.14 1umsA15 TRP 124 HH2 -1.58 -0.03 -0.04 -0.04 7.19 5.50 1umsA15 GLU 125 H 0.18 0.18 -0.90 -0.55 8.60 7.51 1umsA15 GLU 125 HA 0.27 0.17 0.54 -0.75 4.29 4.52 1umsA15 GLU 125 HB2 0.29 -0.21 -0.35 -0.04 2.09 1.78 1umsA15 GLU 125 HB3 0.24 0.09 -0.09 -0.04 1.99 2.20 1umsA15 GLU 125 HG2 0.07 -0.01 -0.24 -0.04 2.34 2.12 1umsA15 GLU 125 HG3 0.05 0.16 0.00 -0.04 2.34 2.51 1umsA15 GLU 126 H 0.14 0.10 -0.09 -0.55 8.60 8.21 1umsA15 GLU 126 HA 0.07 0.07 0.43 -0.75 4.29 4.11 1umsA15 GLU 126 HB2 0.08 -0.04 0.21 -0.04 2.09 2.30 1umsA15 GLU 126 HB3 0.14 -0.05 0.14 -0.04 1.99 2.17 1umsA15 GLU 126 HG2 0.08 0.03 -0.10 -0.04 2.34 2.32 1umsA15 GLU 126 HG3 0.06 0.03 0.06 -0.04 2.34 2.44 1umsA15 VAL 127 H 0.19 0.14 -0.30 -0.55 8.24 7.72 1umsA15 VAL 127 HA 0.17 0.06 0.36 -0.75 4.13 3.97 1umsA15 VAL 127 HB 0.13 -0.01 -0.03 -0.04 2.12 2.18 1umsA15 VAL 127 HG13 0.15 -0.02 -0.04 -0.04 0.97 1.03 1umsA15 VAL 127 HG23 0.19 -0.04 0.07 -0.04 0.95 1.13 1umsA15 THR 128 H 0.20 0.11 0.03 -0.55 8.28 8.07 1umsA15 THR 128 HA 0.37 0.11 0.55 -0.75 4.39 4.66 1umsA15 THR 128 HB 0.14 0.12 0.29 -0.04 4.32 4.83 1umsA15 THR 128 HG23 0.18 -0.00 0.16 -0.04 1.22 1.52 1umsA15 PRO 129 HA -0.06 0.07 0.44 -0.51 4.44 4.37 1umsA15 PRO 129 HB2 0.04 -0.12 -0.06 -0.04 2.28 2.10 1umsA15 PRO 129 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.92 1umsA15 PRO 129 HG2 -0.05 0.18 0.11 -0.04 2.03 2.22 1umsA15 PRO 129 HG3 -0.11 0.04 0.12 -0.04 2.03 2.05 1umsA15 PRO 129 HD2 0.29 -0.01 0.34 -0.04 3.68 4.26 1umsA15 PRO 129 HD3 -0.03 0.30 0.14 -0.04 3.65 4.02 1umsA15 LEU 130 H -0.05 -0.09 -0.93 -0.55 8.37 6.75 1umsA15 LEU 130 HA -0.35 -0.06 0.27 -0.75 4.35 3.46 1umsA15 LEU 130 HB2 -0.37 0.16 -0.04 -0.04 1.64 1.34 1umsA15 LEU 130 HB3 -1.16 -0.29 -0.01 -0.04 1.64 0.14 1umsA15 LEU 130 HG -0.31 -0.00 0.02 -0.04 1.64 1.31 1umsA15 LEU 130 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 1umsA15 LEU 130 HD23 -0.39 -0.02 -0.01 -0.04 0.89 0.43 1umsA15 THR 131 H -0.56 -0.28 -0.02 -0.55 8.28 6.87 1umsA15 THR 131 HA -0.03 0.22 0.74 -0.75 4.39 4.56 1umsA15 THR 131 HB -0.31 0.00 0.15 -0.04 4.32 4.12 1umsA15 THR 131 HG23 0.07 0.02 -0.01 -0.04 1.22 1.25 1umsA15 PHE 132 H -0.55 -0.34 0.09 -0.55 8.34 6.99 1umsA15 PHE 132 HA -0.10 -0.07 0.03 -0.75 4.62 3.73 1umsA15 PHE 132 HB2 -0.04 0.17 -0.19 -0.04 3.15 3.05 1umsA15 PHE 132 HB3 0.07 -0.17 -0.15 -0.04 3.06 2.77 1umsA15 PHE 132 HD2 -0.06 0.08 -0.41 -0.04 7.28 6.86 1umsA15 PHE 132 HE2 0.05 0.11 -0.43 -0.04 7.38 7.07 1umsA15 PHE 132 HZ 0.14 0.05 -0.16 -0.04 7.32 7.31 1umsA15 SER 133 H 0.22 -0.10 -0.07 -0.55 8.46 7.96 1umsA15 SER 133 HA 0.02 -0.00 0.36 -0.75 4.49 4.12 1umsA15 SER 133 HB2 -0.36 0.03 -0.05 -0.04 3.95 3.53 1umsA15 SER 133 HB3 -0.39 0.20 0.14 -0.04 3.93 3.84 1umsA15 ARG 134 H -0.43 0.14 0.11 -0.55 8.46 7.73 1umsA15 ARG 134 HA -1.26 0.14 0.59 -0.75 4.34 3.07 1umsA15 ARG 134 HB2 -0.69 -0.05 0.18 -0.04 1.90 1.30 1umsA15 ARG 134 HB3 -0.25 0.06 0.11 -0.04 1.80 1.68 1umsA15 ARG 134 HG2 -0.17 0.08 -0.13 -0.04 1.67 1.41 1umsA15 ARG 134 HG3 -0.33 -0.05 0.15 -0.04 1.67 1.41 1umsA15 ARG 134 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1umsA15 ARG 134 HD3 -0.05 0.05 -0.01 -0.04 3.22 3.17 1umsA15 LEU 135 H -0.29 0.28 0.25 -0.55 8.37 8.07 1umsA15 LEU 135 HA -0.06 -0.02 0.32 -0.75 4.35 3.83 1umsA15 LEU 135 HB2 -0.07 -0.04 0.17 -0.04 1.64 1.67 1umsA15 LEU 135 HB3 -0.03 0.05 0.14 -0.04 1.64 1.75 1umsA15 LEU 135 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1umsA15 LEU 135 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 1umsA15 LEU 135 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1umsA15 TYR 136 H 0.04 0.10 -0.08 -0.55 8.29 7.80 1umsA15 TYR 136 HA -0.05 0.10 0.54 -0.75 4.56 4.40 1umsA15 TYR 136 HB2 -0.06 0.06 -0.05 -0.04 3.06 2.98 1umsA15 TYR 136 HB3 -0.04 0.10 -0.06 -0.04 2.98 2.93 1umsA15 TYR 136 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 1umsA15 TYR 136 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1umsA15 GLU 137 H 0.05 -0.13 -0.54 -0.55 8.60 7.42 1umsA15 GLU 137 HA 0.01 -0.05 0.22 -0.75 4.29 3.72 1umsA15 GLU 137 HB2 -0.02 0.16 0.17 -0.04 2.09 2.36 1umsA15 GLU 137 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.92 1umsA15 GLU 137 HG2 -0.03 0.07 -0.57 -0.04 2.34 1.76 1umsA15 GLU 137 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.16 1umsA15 GLY 138 H 0.01 0.02 0.04 -0.55 8.43 7.95 1umsA15 GLY 138 HA2 0.03 -0.04 0.34 -0.51 4.01 3.82 1umsA15 GLY 138 HA3 0.03 0.19 0.43 -0.51 4.01 4.15 1umsA15 GLU 139 H 0.05 0.06 0.09 -0.55 8.60 8.26 1umsA15 GLU 139 HA 0.03 -0.08 0.40 -0.75 4.29 3.90 1umsA15 GLU 139 HB2 0.11 0.12 0.06 -0.04 2.09 2.34 1umsA15 GLU 139 HB3 0.07 -0.06 0.14 -0.04 1.99 2.09 1umsA15 GLU 139 HG2 0.21 0.13 -0.04 -0.04 2.34 2.60 1umsA15 GLU 139 HG3 0.15 0.02 0.04 -0.04 2.34 2.51 1umsA15 ALA 140 H 0.00 -0.00 0.08 -0.55 8.40 7.93 1umsA15 ALA 140 HA -0.12 0.11 0.36 -0.75 4.34 3.94 1umsA15 ALA 140 HB3 -0.05 -0.01 -0.19 -0.04 1.41 1.12 1umsA15 ASP 141 H -0.22 0.31 0.19 -0.55 8.40 8.13 1umsA15 ASP 141 HA -1.56 0.16 0.57 -0.75 4.63 3.04 1umsA15 ASP 141 HB2 -0.55 -0.16 0.22 -0.04 2.71 2.18 1umsA15 ASP 141 HB3 -0.10 -0.03 0.27 -0.04 2.70 2.80 1umsA15 ILE 142 H -0.03 0.10 0.18 -0.55 8.25 7.95 1umsA15 ILE 142 HA 0.05 0.65 0.90 -0.75 4.18 5.02 1umsA15 ILE 142 HB 0.04 -0.09 -0.16 -0.04 1.89 1.64 1umsA15 ILE 142 HG12 0.07 -0.10 -0.09 -0.04 1.49 1.34 1umsA15 ILE 142 HG13 0.08 0.03 -0.01 -0.04 1.21 1.27 1umsA15 ILE 142 HG23 0.12 0.06 -0.17 -0.04 0.93 0.90 1umsA15 ILE 142 HD13 0.04 -0.01 0.13 -0.04 0.88 0.99 1umsA15 MET 143 H -0.04 0.84 0.20 -0.55 8.47 8.92 1umsA15 MET 143 HA -0.08 0.03 0.98 -0.75 4.52 4.69 1umsA15 MET 143 HB2 -0.07 0.06 0.22 -0.04 2.15 2.32 1umsA15 MET 143 HB3 -0.03 -0.11 -0.00 -0.04 2.03 1.85 1umsA15 MET 143 HG2 -0.07 0.10 0.00 -0.04 2.63 2.62 1umsA15 MET 143 HG3 -0.04 -0.06 0.02 -0.04 2.56 2.44 1umsA15 MET 143 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 1umsA15 ILE 144 H -0.19 0.28 0.22 -0.55 8.25 8.01 1umsA15 ILE 144 HA -0.42 0.12 0.68 -0.75 4.18 3.80 1umsA15 ILE 144 HB -0.40 -0.41 0.33 -0.04 1.89 1.37 1umsA15 ILE 144 HG12 -0.20 0.14 -0.06 -0.04 1.49 1.33 1umsA15 ILE 144 HG13 -0.25 -0.06 -0.01 -0.04 1.21 0.86 1umsA15 ILE 144 HG23 -1.45 0.03 0.10 -0.04 0.93 -0.43 1umsA15 ILE 144 HD13 -0.14 0.03 -0.28 -0.04 0.88 0.45 1umsA15 SER 145 H -0.49 0.07 0.31 -0.55 8.46 7.81 1umsA15 SER 145 HA -0.09 0.03 -0.24 -0.75 4.49 3.43 1umsA15 SER 145 HB2 -0.07 0.01 -0.03 -0.04 3.95 3.83 1umsA15 SER 145 HB3 -0.21 0.25 0.29 -0.04 3.93 4.22 1umsA15 PHE 146 H 0.40 0.40 0.07 -0.55 8.34 8.65 1umsA15 PHE 146 HA 0.06 0.08 0.99 -0.75 4.62 5.00 1umsA15 PHE 146 HB2 0.11 0.02 0.13 -0.04 3.15 3.36 1umsA15 PHE 146 HB3 0.04 -0.34 0.16 -0.04 3.06 2.89 1umsA15 PHE 146 HD2 0.04 0.09 0.11 -0.04 7.28 7.48 1umsA15 PHE 146 HE2 0.07 0.05 -0.22 -0.04 7.38 7.24 1umsA15 PHE 146 HZ 0.14 0.21 -0.31 -0.04 7.32 7.32 1umsA15 ALA 147 H 0.16 0.44 0.32 -0.55 8.40 8.77 1umsA15 ALA 147 HA 0.25 0.10 0.33 -0.75 4.34 4.26 1umsA15 ALA 147 HB3 0.31 0.07 -0.06 -0.04 1.41 1.69 1umsA15 VAL 148 H 0.18 0.33 0.02 -0.55 8.24 8.22 1umsA15 VAL 148 HA -0.14 0.07 0.33 -0.75 4.13 3.64 1umsA15 VAL 148 HB 0.04 -0.11 0.19 -0.04 2.12 2.20 1umsA15 VAL 148 HG13 0.04 0.04 0.16 -0.04 0.97 1.17 1umsA15 VAL 148 HG23 0.17 -0.00 -0.10 -0.04 0.95 0.98 1umsA15 ARG 149 H 0.12 0.06 0.07 -0.55 8.46 8.16 1umsA15 ARG 149 HA -0.08 0.05 0.35 -0.75 4.34 3.91 1umsA15 ARG 149 HB2 -0.02 0.16 0.08 -0.04 1.90 2.08 1umsA15 ARG 149 HB3 0.08 -0.03 0.11 -0.04 1.80 1.93 1umsA15 ARG 149 HG2 0.05 0.11 0.10 -0.04 1.67 1.89 1umsA15 ARG 149 HG3 0.07 0.13 0.02 -0.04 1.67 1.85 1umsA15 ARG 149 HD2 0.14 -0.10 -0.04 -0.04 3.22 3.18 1umsA15 ARG 149 HD3 0.15 -0.33 0.08 -0.04 3.22 3.07 1umsA15 GLU 150 H -1.29 0.10 0.44 -0.55 8.60 7.31 1umsA15 GLU 150 HA -0.69 -0.06 0.42 -0.75 4.29 3.21 1umsA15 GLU 150 HB2 -0.55 0.04 0.09 -0.04 2.09 1.64 1umsA15 GLU 150 HB3 -1.90 -0.03 0.13 -0.04 1.99 0.15 1umsA15 GLU 150 HG2 -0.19 0.05 0.12 -0.04 2.34 2.29 1umsA15 GLU 150 HG3 -0.24 0.02 0.01 -0.04 2.34 2.09 1umsA15 HIS 151 H 0.10 0.20 -0.05 -0.55 8.41 8.12 1umsA15 HIS 151 HA 0.05 0.20 0.55 -0.75 4.63 4.68 1umsA15 HIS 151 HB2 0.16 -0.05 -0.20 -0.04 3.26 3.12 1umsA15 HIS 151 HB3 0.30 -0.14 0.01 -0.04 3.20 3.33 1umsA15 HIS 151 HD2 0.05 0.01 -0.70 -0.04 6.97 6.29 1umsA15 HIS 151 HE1 0.36 0.03 -0.11 -0.04 7.75 8.00 1umsA15 GLY 152 H 0.40 -0.11 0.07 -0.55 8.43 8.25 1umsA15 GLY 152 HA2 0.26 -0.03 0.26 -0.51 4.01 3.99 1umsA15 GLY 152 HA3 0.15 0.20 0.37 -0.51 4.01 4.22 1umsA15 ASP 153 H 0.54 -0.12 0.01 -0.55 8.40 8.28 1umsA15 ASP 153 HA 0.06 0.29 0.76 -0.75 4.63 4.98 1umsA15 ASP 153 HB2 -0.63 -0.11 -0.09 -0.04 2.71 1.84 1umsA15 ASP 153 HB3 -0.43 -0.13 0.09 -0.04 2.70 2.19 1umsA15 PHE 154 H 0.41 -0.10 0.03 -0.55 8.34 8.13 1umsA15 PHE 154 HA -0.07 0.25 0.80 -0.75 4.62 4.84 1umsA15 PHE 154 HB2 0.19 -0.17 -0.06 -0.04 3.15 3.08 1umsA15 PHE 154 HB3 -0.08 0.06 0.02 -0.04 3.06 3.03 1umsA15 PHE 154 HD2 -0.14 -0.10 -0.28 -0.04 7.28 6.72 1umsA15 PHE 154 HE2 -0.35 -0.01 -0.07 -0.04 7.38 6.91 1umsA15 PHE 154 HZ -0.12 -0.01 -0.06 -0.04 7.32 7.09 1umsA15 TYR 155 H 0.47 0.01 0.09 -0.55 8.29 8.32 1umsA15 TYR 155 HA 0.13 0.25 0.75 -0.75 4.56 4.94 1umsA15 TYR 155 HB2 0.15 -0.00 0.18 -0.04 3.06 3.35 1umsA15 TYR 155 HB3 0.08 0.03 0.10 -0.04 2.98 3.15 1umsA15 TYR 155 HD2 0.20 0.05 0.07 -0.04 7.15 7.43 1umsA15 TYR 155 HE2 0.40 0.01 0.01 -0.04 6.85 7.22 1umsA15 PRO 156 HA -0.27 -0.09 0.21 -0.51 4.44 3.78 1umsA15 PRO 156 HB2 0.23 0.17 -0.13 -0.04 2.28 2.51 1umsA15 PRO 156 HB3 0.35 -0.15 0.17 -0.04 2.02 2.35 1umsA15 PRO 156 HG2 0.20 0.18 -0.05 -0.04 2.03 2.31 1umsA15 PRO 156 HG3 0.33 -0.27 -0.04 -0.04 2.03 2.01 1umsA15 PRO 156 HD2 0.12 0.19 0.01 -0.04 3.68 3.96 1umsA15 PRO 156 HD3 0.17 0.32 -0.53 -0.04 3.65 3.57 1umsA15 PHE 157 H -0.06 0.03 0.20 -0.55 8.34 7.96 1umsA15 PHE 157 HA -0.06 -0.01 0.40 -0.75 4.62 4.19 1umsA15 PHE 157 HB2 -0.02 -0.02 -0.00 -0.04 3.15 3.07 1umsA15 PHE 157 HB3 -0.05 -0.20 -0.49 -0.04 3.06 2.29 1umsA15 PHE 157 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.24 1umsA15 PHE 157 HE2 0.02 0.07 -0.00 -0.04 7.38 7.43 1umsA15 PHE 157 HZ 0.02 0.08 0.01 -0.04 7.32 7.39 1umsA15 ASP 158 H -0.11 0.16 0.14 -0.55 8.40 8.04 1umsA15 ASP 158 HA -0.37 0.15 0.84 -0.75 4.63 4.49 1umsA15 ASP 158 HB2 -0.13 -0.01 0.22 -0.04 2.71 2.75 1umsA15 ASP 158 HB3 -0.14 0.02 0.12 -0.04 2.70 2.65 1umsA15 GLY 159 H -0.09 -0.30 -0.80 -0.55 8.43 6.69 1umsA15 GLY 159 HA2 0.05 -0.12 0.17 -0.51 4.01 3.59 1umsA15 GLY 159 HA3 -0.04 0.16 0.24 -0.51 4.01 3.85 1umsA15 PRO 160 HA -0.27 -0.26 0.27 -0.51 4.44 3.68 1umsA15 PRO 160 HB2 -0.17 0.03 -0.08 -0.04 2.28 2.02 1umsA15 PRO 160 HB3 -0.21 -0.13 0.03 -0.04 2.02 1.67 1umsA15 PRO 160 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 1umsA15 PRO 160 HG3 -0.07 0.10 0.02 -0.04 2.03 2.04 1umsA15 PRO 160 HD2 -0.03 0.12 0.16 -0.04 3.68 3.88 1umsA15 PRO 160 HD3 -0.04 0.16 0.03 -0.04 3.65 3.76 1umsA15 GLY 161 H -0.36 -0.15 0.08 -0.55 8.43 7.45 1umsA15 GLY 161 HA2 -0.25 -0.25 0.40 -0.51 4.01 3.39 1umsA15 GLY 161 HA3 -0.15 0.25 0.58 -0.51 4.01 4.18 1umsA15 ASN 162 H -0.18 -0.06 0.10 -0.55 8.53 7.84 1umsA15 ASN 162 HA -0.04 -0.04 0.31 -0.75 4.76 4.24 1umsA15 ASN 162 HB2 -0.07 0.31 0.45 -0.04 2.88 3.54 1umsA15 ASN 162 HB3 -0.04 -0.13 0.25 -0.04 2.79 2.83 1umsA15 ASN 162 HD21 -0.05 -0.17 -0.10 -0.04 7.03 6.67 1umsA15 ASN 162 HD22 -0.06 0.07 -0.12 -0.04 7.74 7.59 1umsA15 VAL 163 H -0.01 0.31 0.22 -0.55 8.24 8.22 1umsA15 VAL 163 HA 0.24 0.09 0.89 -0.75 4.13 4.60 1umsA15 VAL 163 HB 0.11 -0.13 0.17 -0.04 2.12 2.22 1umsA15 VAL 163 HG13 0.15 0.02 -0.05 -0.04 0.97 1.05 1umsA15 VAL 163 HG23 -0.17 0.03 0.04 -0.04 0.95 0.82 1umsA15 LEU 164 H 0.04 -0.01 0.17 -0.55 8.37 8.03 1umsA15 LEU 164 HA 0.08 0.29 0.54 -0.75 4.35 4.50 1umsA15 LEU 164 HB2 0.31 -0.33 0.11 -0.04 1.64 1.69 1umsA15 LEU 164 HB3 0.12 0.37 -0.18 -0.04 1.64 1.90 1umsA15 LEU 164 HG 0.79 -0.09 -0.18 -0.04 1.64 2.12 1umsA15 LEU 164 HD13 -0.06 0.09 -0.61 -0.04 0.93 0.32 1umsA15 LEU 164 HD23 0.36 0.02 0.03 -0.04 0.89 1.26 1umsA15 ALA 165 H -0.11 -0.03 0.21 -0.55 8.40 7.92 1umsA15 ALA 165 HA 0.43 0.28 0.76 -0.75 4.34 5.06 1umsA15 ALA 165 HB3 0.11 -0.01 0.08 -0.04 1.41 1.55 1umsA15 HIS 166 H 0.47 0.52 0.07 -0.55 8.41 8.92 1umsA15 HIS 166 HA 0.38 0.17 0.95 -0.75 4.63 5.37 1umsA15 HIS 166 HB2 0.27 -0.42 0.07 -0.04 3.26 3.14 1umsA15 HIS 166 HB3 0.24 0.33 -0.27 -0.04 3.20 3.45 1umsA15 HIS 166 HD2 0.11 0.31 0.06 -0.04 6.97 7.40 1umsA15 HIS 166 HE1 0.07 -0.09 -0.00 -0.04 7.75 7.69 1umsA15 ALA 167 H 0.39 0.29 -0.42 -0.55 8.40 8.11 1umsA15 ALA 167 HA -0.01 0.25 0.76 -0.75 4.34 4.58 1umsA15 ALA 167 HB3 0.22 -0.01 -0.05 -0.04 1.41 1.53 1umsA15 TYR 168 H -0.29 0.74 0.23 -0.55 8.29 8.42 1umsA15 TYR 168 HA 0.02 -0.04 0.60 -0.75 4.56 4.39 1umsA15 TYR 168 HB2 -0.40 0.04 -0.11 -0.04 3.06 2.54 1umsA15 TYR 168 HB3 -1.73 0.05 -0.09 -0.04 2.98 1.17 1umsA15 TYR 168 HD2 -0.34 0.01 -0.59 -0.04 7.15 6.19 1umsA15 TYR 168 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 1umsA15 ALA 169 H 0.12 0.02 0.07 -0.55 8.40 8.07 1umsA15 ALA 169 HA 0.06 0.09 0.07 -0.75 4.34 3.81 1umsA15 ALA 169 HB3 -0.40 -0.00 0.16 -0.04 1.41 1.13 1umsA15 PRO 170 HA 0.15 0.05 0.25 -0.51 4.44 4.38 1umsA15 PRO 170 HB2 -0.21 0.01 -0.04 -0.04 2.28 2.00 1umsA15 PRO 170 HB3 0.11 -0.02 -0.23 -0.04 2.02 1.83 1umsA15 PRO 170 HG2 -0.18 0.04 0.18 -0.04 2.03 2.03 1umsA15 PRO 170 HG3 -0.10 0.09 0.17 -0.04 2.03 2.15 1umsA15 PRO 170 HD2 -0.17 0.05 0.24 -0.04 3.68 3.76 1umsA15 PRO 170 HD3 -0.09 0.27 0.46 -0.04 3.65 4.24 1umsA15 GLY 171 H -0.14 0.11 0.07 -0.55 8.43 7.93 1umsA15 GLY 171 HA2 -0.17 0.08 0.56 -0.51 4.01 3.97 1umsA15 GLY 171 HA3 -0.15 0.01 0.32 -0.51 4.01 3.69 1umsA15 PRO 172 HA 0.04 -0.05 0.34 -0.51 4.44 4.26 1umsA15 PRO 172 HB2 0.02 -0.06 -0.11 -0.04 2.28 2.09 1umsA15 PRO 172 HB3 0.07 0.01 -0.02 -0.04 2.02 2.03 1umsA15 PRO 172 HG2 -0.12 0.01 0.05 -0.04 2.03 1.93 1umsA15 PRO 172 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1umsA15 PRO 172 HD2 -0.12 -0.02 0.05 -0.04 3.68 3.55 1umsA15 PRO 172 HD3 -0.10 0.14 0.13 -0.04 3.65 3.78 1umsA15 GLY 173 H 0.13 0.04 0.13 -0.55 8.43 8.19 1umsA15 GLY 173 HA2 0.34 -0.06 0.28 -0.51 4.01 4.05 1umsA15 GLY 173 HA3 0.13 0.18 0.57 -0.51 4.01 4.39 1umsA15 ILE 174 H 0.03 0.08 0.06 -0.55 8.25 7.88 1umsA15 ILE 174 HA 0.04 0.05 0.68 -0.75 4.18 4.19 1umsA15 ILE 174 HB 0.02 0.05 0.05 -0.04 1.89 1.96 1umsA15 ILE 174 HG12 -0.02 -0.04 0.07 -0.04 1.49 1.46 1umsA15 ILE 174 HG13 -0.04 -0.11 0.15 -0.04 1.21 1.17 1umsA15 ILE 174 HG23 0.04 -0.02 0.04 -0.04 0.93 0.96 1umsA15 ILE 174 HD13 -0.10 0.02 0.05 -0.04 0.88 0.81 1umsA15 ASN 175 H 0.04 0.07 0.22 -0.55 8.53 8.32 1umsA15 ASN 175 HA 0.03 0.21 0.12 -0.75 4.76 4.36 1umsA15 ASN 175 HB2 0.15 0.05 0.17 -0.04 2.88 3.21 1umsA15 ASN 175 HB3 -0.04 -0.03 0.30 -0.04 2.79 2.99 1umsA15 ASN 175 HD21 0.32 0.18 0.04 -0.04 7.03 7.53 1umsA15 ASN 175 HD22 0.21 -0.17 -0.01 -0.04 7.74 7.73 1umsA15 GLY 176 H 0.05 0.51 0.23 -0.55 8.43 8.67 1umsA15 GLY 176 HA2 0.07 -0.08 0.24 -0.51 4.01 3.73 1umsA15 GLY 176 HA3 0.17 0.04 0.66 -0.51 4.01 4.38 1umsA15 ASP 177 H -0.21 0.50 0.22 -0.55 8.40 8.36 1umsA15 ASP 177 HA -0.20 0.32 0.88 -0.75 4.63 4.89 1umsA15 ASP 177 HB2 -0.30 -0.05 0.17 -0.04 2.71 2.49 1umsA15 ASP 177 HB3 -1.16 -0.04 0.22 -0.04 2.70 1.68 1umsA15 ALA 178 H -0.28 0.49 0.29 -0.55 8.40 8.36 1umsA15 ALA 178 HA -0.02 0.07 0.60 -0.75 4.34 4.24 1umsA15 ALA 178 HB3 -0.09 -0.02 -0.14 -0.04 1.41 1.12 1umsA15 HIS 179 H 0.33 0.29 -0.14 -0.55 8.41 8.35 1umsA15 HIS 179 HA -0.14 0.35 0.94 -0.75 4.63 5.02 1umsA15 HIS 179 HB2 0.22 -0.09 -0.02 -0.04 3.26 3.33 1umsA15 HIS 179 HB3 0.04 -0.03 -0.21 -0.04 3.20 2.95 1umsA15 HIS 179 HD2 -0.09 0.15 0.03 -0.04 6.97 7.02 1umsA15 HIS 179 HE1 0.29 0.05 -0.11 -0.04 7.75 7.93 1umsA15 PHE 180 H -0.01 0.49 0.35 -0.55 8.34 8.61 1umsA15 PHE 180 HA 0.10 0.06 0.63 -0.75 4.62 4.67 1umsA15 PHE 180 HB2 -0.22 -0.04 0.14 -0.04 3.15 3.00 1umsA15 PHE 180 HB3 -0.33 -0.06 -0.04 -0.04 3.06 2.59 1umsA15 PHE 180 HD2 -0.13 -0.01 -0.28 -0.04 7.28 6.82 1umsA15 PHE 180 HE2 -0.06 0.05 -0.11 -0.04 7.38 7.21 1umsA15 PHE 180 HZ -0.04 0.06 -0.12 -0.04 7.32 7.18 1umsA15 ASP 181 H 0.43 0.25 0.10 -0.55 8.40 8.63 1umsA15 ASP 181 HA 0.27 0.11 0.36 -0.75 4.63 4.61 1umsA15 ASP 181 HB2 0.34 -0.04 0.05 -0.04 2.71 3.02 1umsA15 ASP 181 HB3 0.13 -0.20 -0.01 -0.04 2.70 2.59 1umsA15 ASP 182 H 0.25 0.37 0.24 -0.55 8.40 8.70 1umsA15 ASP 182 HA 0.31 0.03 0.51 -0.75 4.63 4.72 1umsA15 ASP 182 HB2 0.07 -0.13 0.12 -0.04 2.71 2.74 1umsA15 ASP 182 HB3 0.21 -0.14 -0.03 -0.04 2.70 2.69 1umsA15 ASP 183 H 0.18 -0.18 -0.60 -0.55 8.40 7.26 1umsA15 ASP 183 HA 0.10 0.12 0.31 -0.75 4.63 4.41 1umsA15 ASP 183 HB2 0.14 -0.23 0.04 -0.04 2.71 2.62 1umsA15 ASP 183 HB3 0.09 -0.03 -0.13 -0.04 2.70 2.59 1umsA15 GLU 184 H -0.02 0.26 -0.33 -0.55 8.60 7.97 1umsA15 GLU 184 HA -0.32 0.06 0.19 -0.75 4.29 3.47 1umsA15 GLU 184 HB2 -0.94 0.25 0.05 -0.04 2.09 1.42 1umsA15 GLU 184 HB3 -2.12 -0.18 -0.06 -0.04 1.99 -0.41 1umsA15 GLU 184 HG2 -1.56 -0.07 -0.10 -0.04 2.34 0.57 1umsA15 GLU 184 HG3 -0.78 -0.18 0.01 -0.04 2.34 1.35 1umsA15 GLN 185 H -0.63 -0.01 -0.19 -0.55 8.47 7.09 1umsA15 GLN 185 HA -0.07 0.15 0.55 -0.75 4.36 4.23 1umsA15 GLN 185 HB2 -0.10 0.14 -0.06 -0.04 2.15 2.10 1umsA15 GLN 185 HB3 -0.16 -0.08 0.12 -0.04 2.02 1.86 1umsA15 GLN 185 HG2 -0.06 0.05 0.05 -0.04 2.40 2.41 1umsA15 GLN 185 HG3 -0.02 0.06 0.07 -0.04 2.39 2.45 1umsA15 GLN 185 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1umsA15 GLN 185 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1umsA15 TRP 186 H -0.26 0.13 -0.12 -0.55 7.97 7.17 1umsA15 TRP 186 HA -0.07 -0.14 0.18 -0.75 4.62 3.83 1umsA15 TRP 186 HB2 -0.00 -0.02 0.05 -0.04 3.23 3.21 1umsA15 TRP 186 HB3 -0.01 -0.10 0.01 -0.04 3.23 3.09 1umsA15 TRP 186 HD1 0.00 0.13 -0.15 -0.04 7.22 7.17 1umsA15 TRP 186 HE1 0.02 0.32 -0.26 -0.04 10.20 10.24 1umsA15 TRP 186 HE3 -0.10 -0.13 -0.22 -0.04 7.59 7.10 1umsA15 TRP 186 HZ2 0.00 -0.01 -0.10 -0.04 7.44 7.29 1umsA15 TRP 186 HZ3 -0.24 -0.07 -0.21 -0.04 7.13 6.57 1umsA15 TRP 186 HH2 -0.16 0.09 -0.13 -0.04 7.19 6.95 1umsA15 THR 187 H 0.15 -0.06 -0.12 -0.55 8.28 7.69 1umsA15 THR 187 HA 0.02 0.33 0.91 -0.75 4.39 4.89 1umsA15 THR 187 HB -0.03 0.15 -0.12 -0.04 4.32 4.28 1umsA15 THR 187 HG23 -0.18 0.01 -0.08 -0.04 1.22 0.92 1umsA15 LYS 188 H 0.03 0.52 0.24 -0.55 8.42 8.66 1umsA15 LYS 188 HA 0.11 -0.13 0.39 -0.75 4.32 3.94 1umsA15 LYS 188 HB2 0.10 0.10 0.17 -0.04 1.87 2.20 1umsA15 LYS 188 HB3 0.17 -0.13 0.14 -0.04 1.79 1.93 1umsA15 LYS 188 HG2 0.12 -0.23 -0.40 -0.04 1.46 0.91 1umsA15 LYS 188 HG3 0.07 0.28 0.25 -0.04 1.46 2.02 1umsA15 LYS 188 HD2 0.06 0.09 0.03 -0.04 1.69 1.83 1umsA15 LYS 188 HD3 0.11 -0.11 0.00 -0.04 1.68 1.64 1umsA15 LYS 188 HE2 0.08 -0.14 -0.07 -0.04 2.99 2.82 1umsA15 LYS 188 HE3 0.05 0.09 -0.01 -0.04 2.99 3.08 1umsA15 ASP 189 H 0.04 -0.01 0.03 -0.55 8.40 7.91 1umsA15 ASP 189 HA 0.03 0.26 0.64 -0.75 4.63 4.81 1umsA15 ASP 189 HB2 -0.00 -0.03 -0.19 -0.04 2.71 2.45 1umsA15 ASP 189 HB3 -0.00 0.01 -0.32 -0.04 2.70 2.35 1umsA15 THR 190 H 0.08 -0.11 -0.05 -0.55 8.28 7.65 1umsA15 THR 190 HA 0.11 0.08 0.41 -0.75 4.39 4.23 1umsA15 THR 190 HB 0.04 0.19 0.13 -0.04 4.32 4.64 1umsA15 THR 190 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.19 1umsA15 THR 191 H 0.08 -0.07 -0.05 -0.55 8.28 7.70 1umsA15 THR 191 HA 0.07 -0.19 0.35 -0.75 4.39 3.87 1umsA15 THR 191 HB 0.06 -0.06 0.03 -0.04 4.32 4.32 1umsA15 THR 191 HG23 0.21 -0.03 -0.54 -0.04 1.22 0.82 1umsA15 GLY 192 H -0.07 0.32 0.26 -0.55 8.43 8.40 1umsA15 GLY 192 HA2 -0.14 0.08 0.34 -0.51 4.01 3.78 1umsA15 GLY 192 HA3 -0.10 0.17 0.33 -0.51 4.01 3.91 1umsA15 THR 193 H -0.41 0.18 0.13 -0.55 8.28 7.62 1umsA15 THR 193 HA -0.95 0.21 0.47 -0.75 4.39 3.37 1umsA15 THR 193 HB -0.71 0.00 0.13 -0.04 4.32 3.70 1umsA15 THR 193 HG23 -0.51 0.04 -0.01 -0.04 1.22 0.70 1umsA15 ASN 194 H -0.21 0.27 0.20 -0.55 8.53 8.24 1umsA15 ASN 194 HA 0.42 -0.01 0.52 -0.75 4.76 4.93 1umsA15 ASN 194 HB2 0.20 0.12 0.19 -0.04 2.88 3.34 1umsA15 ASN 194 HB3 0.48 -0.03 0.17 -0.04 2.79 3.37 1umsA15 ASN 194 HD21 0.41 0.00 0.07 -0.04 7.03 7.47 1umsA15 ASN 194 HD22 0.27 0.18 0.03 -0.04 7.74 8.18 1umsA15 LEU 195 H 0.21 0.28 0.11 -0.55 8.37 8.42 1umsA15 LEU 195 HA -1.15 0.03 0.26 -0.75 4.35 2.74 1umsA15 LEU 195 HB2 -0.53 -0.02 0.15 -0.04 1.64 1.20 1umsA15 LEU 195 HB3 -0.21 0.11 0.17 -0.04 1.64 1.66 1umsA15 LEU 195 HG -0.43 0.05 0.06 -0.04 1.64 1.27 1umsA15 LEU 195 HD13 -0.21 0.03 0.07 -0.04 0.93 0.79 1umsA15 LEU 195 HD23 -1.75 -0.00 -0.05 -0.04 0.89 -0.95 1umsA15 PHE 196 H 0.19 -0.03 -0.89 -0.55 8.34 7.06 1umsA15 PHE 196 HA -0.13 0.15 0.25 -0.75 4.62 4.14 1umsA15 PHE 196 HB2 -0.01 0.09 0.13 -0.04 3.15 3.31 1umsA15 PHE 196 HB3 0.11 -0.10 0.13 -0.04 3.06 3.16 1umsA15 PHE 196 HD2 -0.05 0.04 0.06 -0.04 7.28 7.28 1umsA15 PHE 196 HE2 -0.04 -0.09 0.05 -0.04 7.38 7.26 1umsA15 PHE 196 HZ 0.12 0.00 -0.01 -0.04 7.32 7.39 1umsA15 LEU 197 H -0.11 0.20 0.12 -0.55 8.37 8.03 1umsA15 LEU 197 HA -0.68 0.04 0.48 -0.75 4.35 3.44 1umsA15 LEU 197 HB2 -1.95 -0.01 0.10 -0.04 1.64 -0.26 1umsA15 LEU 197 HB3 -0.66 0.12 0.05 -0.04 1.64 1.11 1umsA15 LEU 197 HG -1.37 -0.03 -0.04 -0.04 1.64 0.16 1umsA15 LEU 197 HD13 -0.46 -0.02 0.08 -0.04 0.93 0.49 1umsA15 LEU 197 HD23 -0.19 0.06 -0.01 -0.04 0.89 0.71 1umsA15 VAL 198 H -0.05 0.19 -0.28 -0.55 8.24 7.54 1umsA15 VAL 198 HA -0.24 0.00 0.47 -0.75 4.13 3.61 1umsA15 VAL 198 HB -2.25 0.11 -0.21 -0.04 2.12 -0.28 1umsA15 VAL 198 HG13 -0.09 -0.04 -0.12 -0.04 0.97 0.68 1umsA15 VAL 198 HG23 -0.74 -0.01 -0.11 -0.04 0.95 0.05 1umsA15 ALA 199 H -0.48 0.14 -0.49 -0.55 8.40 7.03 1umsA15 ALA 199 HA 0.07 0.00 0.45 -0.75 4.34 4.11 1umsA15 ALA 199 HB3 0.01 0.05 0.18 -0.04 1.41 1.61 1umsA15 ALA 200 H -0.05 0.57 0.08 -0.55 8.40 8.45 1umsA15 ALA 200 HA 0.52 -0.03 0.32 -0.75 4.34 4.40 1umsA15 ALA 200 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1umsA15 HIS 201 H -0.04 0.56 -0.11 -0.55 8.41 8.27 1umsA15 HIS 201 HA -0.15 -0.01 0.37 -0.75 4.63 4.08 1umsA15 HIS 201 HB2 -0.19 0.02 0.12 -0.04 3.26 3.18 1umsA15 HIS 201 HB3 -0.16 0.04 0.19 -0.04 3.20 3.22 1umsA15 HIS 201 HD2 -0.28 0.00 -0.33 -0.04 6.97 6.32 1umsA15 HIS 201 HE1 0.14 0.04 0.02 -0.04 7.75 7.91 1umsA15 GLU 202 H 0.15 0.60 -0.14 -0.55 8.60 8.66 1umsA15 GLU 202 HA 0.17 0.01 0.33 -0.75 4.29 4.04 1umsA15 GLU 202 HB2 0.42 -0.12 -0.01 -0.04 2.09 2.35 1umsA15 GLU 202 HB3 0.41 0.11 0.20 -0.04 1.99 2.68 1umsA15 GLU 202 HG2 0.14 -0.10 -0.20 -0.04 2.34 2.14 1umsA15 GLU 202 HG3 0.16 -0.00 -0.45 -0.04 2.34 2.00 1umsA15 ILE 203 H 0.18 0.71 -0.00 -0.55 8.25 8.59 1umsA15 ILE 203 HA 0.14 0.05 0.27 -0.75 4.18 3.88 1umsA15 ILE 203 HB 0.48 0.02 -0.17 -0.04 1.89 2.18 1umsA15 ILE 203 HG12 0.35 0.04 -0.46 -0.04 1.49 1.37 1umsA15 ILE 203 HG13 0.05 -0.07 -0.22 -0.04 1.21 0.93 1umsA15 ILE 203 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 1umsA15 ILE 203 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 1umsA15 GLY 204 H 0.03 0.70 -0.21 -0.55 8.43 8.40 1umsA15 GLY 204 HA2 -0.12 0.05 0.20 -0.51 4.01 3.63 1umsA15 GLY 204 HA3 -0.26 -0.01 0.12 -0.51 4.01 3.34 1umsA15 HIS 205 H 0.10 0.33 -0.44 -0.55 8.41 7.85 1umsA15 HIS 205 HA 0.02 -0.14 0.46 -0.75 4.63 4.22 1umsA15 HIS 205 HB2 0.04 0.06 0.16 -0.04 3.26 3.48 1umsA15 HIS 205 HB3 0.19 -0.09 -0.18 -0.04 3.20 3.08 1umsA15 HIS 205 HD2 -0.64 -0.08 -0.01 -0.04 6.97 6.19 1umsA15 HIS 205 HE1 0.09 0.04 -0.02 -0.04 7.75 7.82 1umsA15 SER 206 H 0.20 0.71 -0.17 -0.55 8.46 8.65 1umsA15 SER 206 HA 0.14 -0.10 0.09 -0.75 4.49 3.86 1umsA15 SER 206 HB2 0.16 0.01 -0.04 -0.04 3.95 4.04 1umsA15 SER 206 HB3 0.19 0.02 0.11 -0.04 3.93 4.22 1umsA15 LEU 207 H 0.22 0.35 -0.03 -0.55 8.37 8.36 1umsA15 LEU 207 HA 0.19 0.20 0.63 -0.75 4.35 4.61 1umsA15 LEU 207 HB2 0.41 0.01 0.18 -0.04 1.64 2.19 1umsA15 LEU 207 HB3 0.52 0.02 0.02 -0.04 1.64 2.16 1umsA15 LEU 207 HG 0.30 -0.01 0.01 -0.04 1.64 1.90 1umsA15 LEU 207 HD13 0.22 -0.03 -0.27 -0.04 0.93 0.81 1umsA15 LEU 207 HD23 0.31 -0.01 0.01 -0.04 0.89 1.16 1umsA15 GLY 208 H 0.13 0.25 -0.28 -0.55 8.43 7.98 1umsA15 GLY 208 HA2 0.09 0.14 0.64 -0.51 4.01 4.37 1umsA15 GLY 208 HA3 0.07 -0.01 0.06 -0.51 4.01 3.62 1umsA15 LEU 209 H 0.13 0.56 0.14 -0.55 8.37 8.66 1umsA15 LEU 209 HA 0.27 0.28 0.33 -0.75 4.35 4.48 1umsA15 LEU 209 HB2 -0.06 -0.22 -0.05 -0.04 1.64 1.27 1umsA15 LEU 209 HB3 -0.00 0.13 -0.39 -0.04 1.64 1.33 1umsA15 LEU 209 HG -0.16 0.06 -0.26 -0.04 1.64 1.23 1umsA15 LEU 209 HD13 -0.36 -0.06 -0.02 -0.04 0.93 0.45 1umsA15 LEU 209 HD23 -0.23 0.08 -0.17 -0.04 0.89 0.53 1umsA15 PHE 210 H 0.35 0.07 0.11 -0.55 8.34 8.32 1umsA15 PHE 210 HA -0.40 -0.08 0.42 -0.75 4.62 3.81 1umsA15 PHE 210 HB2 -0.01 0.30 0.32 -0.04 3.15 3.72 1umsA15 PHE 210 HB3 0.21 -0.05 0.26 -0.04 3.06 3.44 1umsA15 PHE 210 HD2 -0.19 0.05 0.08 -0.04 7.28 7.17 1umsA15 PHE 210 HE2 0.02 -0.04 0.03 -0.04 7.38 7.35 1umsA15 PHE 210 HZ 0.19 0.01 0.03 -0.04 7.32 7.51 1umsA15 HIS 211 H -0.65 -0.01 0.23 -0.55 8.41 7.43 1umsA15 HIS 211 HA -0.23 -0.08 0.44 -0.75 4.63 4.01 1umsA15 HIS 211 HB2 -0.36 0.15 -0.12 -0.04 3.26 2.89 1umsA15 HIS 211 HB3 -0.19 0.03 0.08 -0.04 3.20 3.08 1umsA15 HIS 211 HD2 -0.07 0.01 0.10 -0.04 6.97 6.96 1umsA15 HIS 211 HE1 -0.08 0.02 0.00 -0.04 7.75 7.65 1umsA15 SER 212 H 0.02 0.29 0.25 -0.55 8.46 8.47 1umsA15 SER 212 HA -0.07 0.19 0.44 -0.75 4.49 4.30 1umsA15 SER 212 HB2 -0.09 0.16 -0.21 -0.04 3.95 3.78 1umsA15 SER 212 HB3 -0.03 -0.14 -0.01 -0.04 3.93 3.70 1umsA15 ALA 213 H -0.03 0.11 -0.01 -0.55 8.40 7.93 1umsA15 ALA 213 HA -0.02 0.15 0.48 -0.75 4.34 4.20 1umsA15 ALA 213 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1umsA15 ASN 214 H 0.01 0.21 -0.03 -0.55 8.53 8.17 1umsA15 ASN 214 HA 0.01 0.22 0.70 -0.75 4.76 4.94 1umsA15 ASN 214 HB2 0.02 -0.26 0.05 -0.04 2.88 2.65 1umsA15 ASN 214 HB3 0.03 0.13 -0.04 -0.04 2.79 2.86 1umsA15 ASN 214 HD21 0.01 0.03 0.06 -0.04 7.03 7.08 1umsA15 ASN 214 HD22 -0.00 0.07 0.00 -0.04 7.74 7.77 1umsA15 THR 215 H 0.04 0.27 0.06 -0.55 8.28 8.10 1umsA15 THR 215 HA 0.19 0.05 0.63 -0.75 4.39 4.50 1umsA15 THR 215 HB 0.06 0.05 0.23 -0.04 4.32 4.62 1umsA15 THR 215 HG23 0.11 0.02 0.04 -0.04 1.22 1.35 1umsA15 GLU 216 H 0.22 0.09 0.14 -0.55 8.60 8.50 1umsA15 GLU 216 HA -0.02 0.10 0.45 -0.75 4.29 4.07 1umsA15 GLU 216 HB2 0.02 0.14 -0.00 -0.04 2.09 2.21 1umsA15 GLU 216 HB3 0.03 0.18 -0.04 -0.04 1.99 2.13 1umsA15 GLU 216 HG2 0.05 -0.27 -0.48 -0.04 2.34 1.61 1umsA15 GLU 216 HG3 0.05 0.01 -0.33 -0.04 2.34 2.03 1umsA15 ALA 217 H 0.12 0.07 0.02 -0.55 8.40 8.06 1umsA15 ALA 217 HA 0.11 0.17 -0.06 -0.75 4.34 3.80 1umsA15 ALA 217 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 1umsA15 LEU 218 H -0.06 -0.07 0.21 -0.55 8.37 7.91 1umsA15 LEU 218 HA 0.08 0.17 0.56 -0.75 4.35 4.40 1umsA15 LEU 218 HB2 -0.32 -0.04 0.03 -0.04 1.64 1.27 1umsA15 LEU 218 HB3 -0.24 0.08 -0.18 -0.04 1.64 1.26 1umsA15 LEU 218 HG -0.72 -0.01 -0.01 -0.04 1.64 0.85 1umsA15 LEU 218 HD13 -1.56 -0.01 -0.03 -0.04 0.93 -0.70 1umsA15 LEU 218 HD23 -0.86 0.02 -0.10 -0.04 0.89 -0.10 1umsA15 MET 219 H -0.02 -0.20 -0.06 -0.55 8.47 7.64 1umsA15 MET 219 HA -0.00 0.18 0.35 -0.75 4.52 4.29 1umsA15 MET 219 HB2 -0.01 -0.19 0.03 -0.04 2.15 1.94 1umsA15 MET 219 HB3 0.00 0.10 -0.05 -0.04 2.03 2.05 1umsA15 MET 219 HG2 -0.08 0.09 -0.25 -0.04 2.63 2.36 1umsA15 MET 219 HG3 -0.06 0.05 0.05 -0.04 2.56 2.56 1umsA15 MET 219 HE3 -0.17 0.01 -0.22 -0.04 2.10 1.69 1umsA15 TYR 220 H 0.19 -0.13 -0.93 -0.55 8.29 6.87 1umsA15 TYR 220 HA 0.00 0.06 0.36 -0.75 4.56 4.23 1umsA15 TYR 220 HB2 0.02 -0.20 0.06 -0.04 3.06 2.90 1umsA15 TYR 220 HB3 0.05 0.13 -0.04 -0.04 2.98 3.08 1umsA15 TYR 220 HD2 0.00 -0.06 -0.15 -0.04 7.15 6.90 1umsA15 TYR 220 HE2 0.05 -0.04 -0.18 -0.04 6.85 6.64 1umsA15 PRO 221 HA -0.16 0.09 0.30 -0.51 4.44 4.16 1umsA15 PRO 221 HB2 -0.56 -0.05 0.02 -0.04 2.28 1.65 1umsA15 PRO 221 HB3 -0.23 0.03 0.01 -0.04 2.02 1.80 1umsA15 PRO 221 HG2 -0.46 0.05 0.05 -0.04 2.03 1.63 1umsA15 PRO 221 HG3 -0.25 0.07 0.07 -0.04 2.03 1.88 1umsA15 PRO 221 HD2 -1.26 0.06 0.17 -0.04 3.68 2.60 1umsA15 PRO 221 HD3 -0.27 0.11 0.12 -0.04 3.65 3.57 1umsA15 LEU 222 H 0.11 0.19 -0.19 -0.55 8.37 7.94 1umsA15 LEU 222 HA 0.01 0.18 0.63 -0.75 4.35 4.41 1umsA15 LEU 222 HB2 -0.01 0.24 -0.53 -0.04 1.64 1.30 1umsA15 LEU 222 HB3 0.10 -0.01 -0.19 -0.04 1.64 1.50 1umsA15 LEU 222 HG 0.05 0.14 -0.03 -0.04 1.64 1.76 1umsA15 LEU 222 HD13 0.17 0.02 -0.12 -0.04 0.93 0.96 1umsA15 LEU 222 HD23 0.18 0.07 0.03 -0.04 0.89 1.13 1umsA15 TYR 223 H 0.20 0.24 0.08 -0.55 8.29 8.26 1umsA15 TYR 223 HA 0.05 0.06 0.49 -0.75 4.56 4.41 1umsA15 TYR 223 HB2 0.04 0.07 0.13 -0.04 3.06 3.26 1umsA15 TYR 223 HB3 0.05 -0.03 0.24 -0.04 2.98 3.21 1umsA15 TYR 223 HD2 0.02 0.09 0.06 -0.04 7.15 7.28 1umsA15 TYR 223 HE2 0.02 -0.09 0.19 -0.04 6.85 6.93 1umsA15 HIS 224 H 0.29 0.22 -1.21 -0.55 8.41 7.16 1umsA15 HIS 224 HA 0.10 0.24 0.59 -0.75 4.63 4.81 1umsA15 HIS 224 HB2 0.11 -0.00 -0.10 -0.04 3.26 3.23 1umsA15 HIS 224 HB3 0.24 -0.03 -0.02 -0.04 3.20 3.34 1umsA15 HIS 224 HD2 0.06 0.13 -0.00 -0.04 6.97 7.11 1umsA15 HIS 224 HE1 0.06 0.02 0.00 -0.04 7.75 7.78 1umsA15 SER 225 H 0.04 0.04 -0.77 -0.55 8.46 7.23 1umsA15 SER 225 HA -0.30 0.08 0.29 -0.75 4.49 3.81 1umsA15 SER 225 HB2 0.04 -0.05 0.07 -0.04 3.95 3.97 1umsA15 SER 225 HB3 -0.06 -0.01 0.11 -0.04 3.93 3.92 1umsA15 LEU 226 H -0.66 0.24 0.38 -0.55 8.37 7.78 1umsA15 LEU 226 HA -0.26 0.10 0.37 -0.75 4.35 3.80 1umsA15 LEU 226 HB2 -0.38 0.12 0.03 -0.04 1.64 1.37 1umsA15 LEU 226 HB3 -0.43 0.05 0.10 -0.04 1.64 1.32 1umsA15 LEU 226 HG -1.71 -0.01 0.07 -0.04 1.64 -0.05 1umsA15 LEU 226 HD13 -0.81 0.01 -0.14 -0.04 0.93 -0.04 1umsA15 LEU 226 HD23 -0.42 0.07 -0.09 -0.04 0.89 0.40 1umsA15 THR 227 H -0.49 -0.00 -0.13 -0.55 8.28 7.10 1umsA15 THR 227 HA -0.16 0.14 0.48 -0.75 4.39 4.09 1umsA15 THR 227 HB -0.33 0.11 0.09 -0.04 4.32 4.15 1umsA15 THR 227 HG23 -0.85 -0.07 -0.12 -0.04 1.22 0.15 1umsA15 ASP 228 H -0.20 -0.02 -0.18 -0.55 8.40 7.45 1umsA15 ASP 228 HA 0.19 -0.18 0.33 -0.75 4.63 4.22 1umsA15 ASP 228 HB2 -0.00 0.10 -0.11 -0.04 2.71 2.65 1umsA15 ASP 228 HB3 -0.01 0.21 0.14 -0.04 2.70 3.00 1umsA15 LEU 229 H 0.45 0.02 -0.01 -0.55 8.37 8.28 1umsA15 LEU 229 HA 0.25 -0.15 0.16 -0.75 4.35 3.86 1umsA15 LEU 229 HB2 -0.08 -0.08 0.06 -0.04 1.64 1.50 1umsA15 LEU 229 HB3 -0.61 0.06 0.08 -0.04 1.64 1.13 1umsA15 LEU 229 HG -0.91 -0.11 -0.78 -0.04 1.64 -0.20 1umsA15 LEU 229 HD13 -0.32 -0.07 -0.18 -0.04 0.93 0.31 1umsA15 LEU 229 HD23 -0.94 0.01 -0.01 -0.04 0.89 -0.10 1umsA15 THR 230 H 0.05 -0.18 -0.04 -0.55 8.28 7.56 1umsA15 THR 230 HA -0.06 0.14 0.64 -0.75 4.39 4.36 1umsA15 THR 230 HB -0.03 0.10 -0.02 -0.04 4.32 4.33 1umsA15 THR 230 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1umsA15 ARG 231 H 0.05 -0.15 -0.16 -0.55 8.46 7.65 1umsA15 ARG 231 HA 0.08 0.03 0.33 -0.75 4.34 4.03 1umsA15 ARG 231 HB2 0.03 0.18 0.13 -0.04 1.90 2.19 1umsA15 ARG 231 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1umsA15 ARG 231 HG2 0.05 0.01 -0.04 -0.04 1.67 1.65 1umsA15 ARG 231 HG3 0.07 -0.06 -0.04 -0.04 1.67 1.60 1umsA15 ARG 231 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1umsA15 ARG 231 HD3 0.04 0.00 -0.02 -0.04 3.22 3.19 1umsA15 PHE 232 H 0.28 0.12 -0.01 -0.55 8.34 8.19 1umsA15 PHE 232 HA 0.08 0.08 0.24 -0.75 4.62 4.27 1umsA15 PHE 232 HB2 0.19 -0.10 0.02 -0.04 3.15 3.22 1umsA15 PHE 232 HB3 0.45 -0.04 -0.02 -0.04 3.06 3.41 1umsA15 PHE 232 HD2 0.27 -0.06 -0.39 -0.04 7.28 7.06 1umsA15 PHE 232 HE2 0.13 -0.08 -0.33 -0.04 7.38 7.06 1umsA15 PHE 232 HZ 0.00 0.08 -0.06 -0.04 7.32 7.29 1umsA15 ARG 233 H 0.38 -0.03 -0.12 -0.55 8.46 8.13 1umsA15 ARG 233 HA 0.19 -0.04 0.29 -0.75 4.34 4.03 1umsA15 ARG 233 HB2 0.07 0.18 0.24 -0.04 1.90 2.35 1umsA15 ARG 233 HB3 0.09 0.01 0.03 -0.04 1.80 1.89 1umsA15 ARG 233 HG2 0.11 -0.06 -0.17 -0.04 1.67 1.52 1umsA15 ARG 233 HG3 0.08 0.14 -0.59 -0.04 1.67 1.26 1umsA15 ARG 233 HD2 0.04 0.02 -0.09 -0.04 3.22 3.15 1umsA15 ARG 233 HD3 0.03 0.01 -0.06 -0.04 3.22 3.17 1umsA15 LEU 234 H 0.18 0.06 -0.01 -0.55 8.37 8.05 1umsA15 LEU 234 HA 0.14 -0.01 0.19 -0.75 4.35 3.92 1umsA15 LEU 234 HB2 -0.05 0.14 -0.02 -0.04 1.64 1.66 1umsA15 LEU 234 HB3 -0.28 -0.21 0.13 -0.04 1.64 1.23 1umsA15 LEU 234 HG -0.73 -0.04 -0.07 -0.04 1.64 0.76 1umsA15 LEU 234 HD13 0.33 0.01 -0.11 -0.04 0.93 1.12 1umsA15 LEU 234 HD23 -0.52 0.02 -0.04 -0.04 0.89 0.32 1umsA15 SER 235 H -0.10 -0.07 0.18 -0.55 8.46 7.92 1umsA15 SER 235 HA 0.02 0.13 0.32 -0.75 4.49 4.21 1umsA15 SER 235 HB2 -0.03 0.05 0.21 -0.04 3.95 4.14 1umsA15 SER 235 HB3 -0.07 -0.17 0.24 -0.04 3.93 3.89 1umsA15 GLN 236 H -0.00 0.11 0.17 -0.55 8.47 8.20 1umsA15 GLN 236 HA 0.00 0.24 0.64 -0.75 4.36 4.49 1umsA15 GLN 236 HB2 0.00 0.04 0.07 -0.04 2.15 2.23 1umsA15 GLN 236 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1umsA15 GLN 236 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.37 1umsA15 GLN 236 HG3 0.00 0.06 0.07 -0.04 2.39 2.48 1umsA15 GLN 236 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1umsA15 GLN 236 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 1umsA15 ASP 237 H -0.03 -0.13 -0.05 -0.55 8.40 7.64 1umsA15 ASP 237 HA -0.02 0.25 0.53 -0.75 4.63 4.64 1umsA15 ASP 237 HB2 -0.14 -0.05 0.08 -0.04 2.71 2.56 1umsA15 ASP 237 HB3 -0.10 -0.09 -0.05 -0.04 2.70 2.41 1umsA15 ASP 238 H -0.01 -0.26 -0.49 -0.55 8.40 7.09 1umsA15 ASP 238 HA 0.05 0.31 0.44 -0.75 4.63 4.67 1umsA15 ASP 238 HB2 -0.10 -0.13 -0.02 -0.04 2.71 2.42 1umsA15 ASP 238 HB3 -0.05 0.13 -0.15 -0.04 2.70 2.59 1umsA15 ILE 239 H 0.00 0.07 -0.49 -0.55 8.25 7.28 1umsA15 ILE 239 HA -0.03 0.08 0.50 -0.75 4.18 3.98 1umsA15 ILE 239 HB -0.00 0.03 0.16 -0.04 1.89 2.04 1umsA15 ILE 239 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 1umsA15 ILE 239 HG13 0.01 0.02 0.02 -0.04 1.21 1.21 1umsA15 ILE 239 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 1umsA15 ILE 239 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.75 1umsA15 ASN 240 H 0.02 0.28 -0.38 -0.55 8.53 7.90 1umsA15 ASN 240 HA -0.07 0.12 0.35 -0.75 4.76 4.40 1umsA15 ASN 240 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.83 1umsA15 ASN 240 HB3 0.07 0.03 0.15 -0.04 2.79 3.00 1umsA15 ASN 240 HD21 -0.12 -0.02 -0.05 -0.04 7.03 6.80 1umsA15 ASN 240 HD22 -0.22 0.01 -0.03 -0.04 7.74 7.47 1umsA15 GLY 241 H 0.02 0.18 -0.79 -0.55 8.43 7.29 1umsA15 GLY 241 HA2 0.21 0.06 0.39 -0.51 4.01 4.16 1umsA15 GLY 241 HA3 0.28 0.30 0.37 -0.51 4.01 4.45 1umsA15 ILE 242 H 0.01 0.64 0.22 -0.55 8.25 8.57 1umsA15 ILE 242 HA 0.03 0.04 0.71 -0.75 4.18 4.21 1umsA15 ILE 242 HB 0.00 0.07 0.23 -0.04 1.89 2.15 1umsA15 ILE 242 HG12 0.06 -0.07 0.07 -0.04 1.49 1.50 1umsA15 ILE 242 HG13 0.11 0.01 0.19 -0.04 1.21 1.48 1umsA15 ILE 242 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1umsA15 ILE 242 HD13 0.04 0.04 -0.01 -0.04 0.88 0.91 1umsA15 GLN 243 H -0.19 0.25 -0.10 -0.55 8.47 7.88 1umsA15 GLN 243 HA -1.83 0.13 0.44 -0.75 4.36 2.34 1umsA15 GLN 243 HB2 -0.41 0.03 0.17 -0.04 2.15 1.90 1umsA15 GLN 243 HB3 -0.30 0.01 0.07 -0.04 2.02 1.76 1umsA15 GLN 243 HG2 -0.37 0.02 0.11 -0.04 2.40 2.12 1umsA15 GLN 243 HG3 -0.53 -0.00 0.05 -0.04 2.39 1.87 1umsA15 GLN 243 HE21 -0.10 -0.00 -0.01 -0.04 6.97 6.82 1umsA15 GLN 243 HE22 -0.05 -0.06 -0.07 -0.04 7.69 7.47 1umsA15 SER 244 H -0.10 0.00 -1.05 -0.55 8.46 6.77 1umsA15 SER 244 HA -0.00 0.18 0.76 -0.75 4.49 4.67 1umsA15 SER 244 HB2 0.08 0.09 0.11 -0.04 3.95 4.20 1umsA15 SER 244 HB3 0.09 -0.14 0.11 -0.04 3.93 3.95 1umsA15 LEU 245 H 0.03 0.23 0.18 -0.55 8.37 8.27 1umsA15 LEU 245 HA 0.09 0.07 0.46 -0.75 4.35 4.22 1umsA15 LEU 245 HB2 0.08 0.07 0.38 -0.04 1.64 2.12 1umsA15 LEU 245 HB3 0.08 0.00 0.09 -0.04 1.64 1.78 1umsA15 LEU 245 HG 0.13 -0.02 0.19 -0.04 1.64 1.90 1umsA15 LEU 245 HD13 0.18 -0.00 0.11 -0.04 0.93 1.18 1umsA15 LEU 245 HD23 0.08 -0.04 0.10 -0.04 0.89 0.98 1umsA15 TYR 246 H 0.14 0.28 -0.00 -0.55 8.29 8.15 1umsA15 TYR 246 HA 0.00 -0.01 0.31 -0.75 4.56 4.10 1umsA15 TYR 246 HB2 0.03 0.06 0.28 -0.04 3.06 3.39 1umsA15 TYR 246 HB3 0.03 -0.22 -0.16 -0.04 2.98 2.58 1umsA15 TYR 246 HD2 0.02 0.08 -0.25 -0.04 7.15 6.97 1umsA15 TYR 246 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.80 1umsA15 GLY 247 H 0.12 0.45 -1.15 -0.55 8.43 7.30 1umsA15 GLY 247 HA2 0.12 -0.07 0.34 -0.51 4.01 3.89 1umsA15 GLY 247 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 1umsA15 PRO 248 HA 0.02 0.05 0.20 -0.51 4.44 4.21 1umsA15 PRO 248 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 1umsA15 PRO 248 HB3 0.02 -0.03 0.04 -0.04 2.02 2.02 1umsA15 PRO 248 HG2 0.03 -0.01 -0.06 -0.04 2.03 1.95 1umsA15 PRO 248 HG3 0.04 0.06 0.00 -0.04 2.03 2.09 1umsA15 PRO 248 HD2 0.05 0.00 -0.10 -0.04 3.68 3.59 1umsA15 PRO 248 HD3 0.07 0.24 0.08 -0.04 3.65 3.99