============================================================================= 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 -12.236 -3.692 7.552 -99.200 -91.000 PHE 4 1.000 -16.857 -5.718 5.124 -99.200 -91.000 TRP 10 1.040 -11.046 -0.770 -8.343 -99.200 -91.000 TRP6 10 1.020 -10.456 1.438 -7.631 -99.200 -91.000 HIS 14 0.900 -9.054 -12.090 -12.690 -99.200 -91.000 TYR 17 0.840 1.764 -2.049 -9.148 -99.200 -91.000 TYR 22 0.840 9.197 6.001 -11.620 -99.200 -91.000 TRP 42 1.040 -1.653 -6.342 -0.802 -99.200 -91.000 TRP6 42 1.020 -3.952 -6.260 -0.214 -99.200 -91.000 PHE 50 1.000 -3.917 -6.681 -5.326 -99.200 -91.000 TYR 54 0.840 -3.632 -5.827 -15.163 -99.200 -91.000 PHE 64 1.000 8.018 12.049 -6.488 -99.200 -91.000 HIS 69 0.900 0.765 17.561 -1.398 -99.200 -91.000 PHE 72 1.000 -4.851 8.669 5.497 -99.200 -91.000 TYR 73 0.840 -3.055 8.971 9.779 -99.200 -91.000 PHE 75 1.000 1.002 16.162 7.071 -99.200 -91.000 HIS 84 0.900 0.878 12.943 0.787 -99.200 -91.000 TYR 86 0.840 -6.343 11.234 1.146 -99.200 -91.000 HIS 97 0.900 -0.741 12.600 -2.612 -99.200 -91.000 PHE 98 1.000 4.432 5.500 -2.221 -99.200 -91.000 TRP 104 1.040 10.912 7.215 0.365 -99.200 -91.000 TRP6 104 1.020 9.252 6.366 1.784 -99.200 -91.000 PHE 114 1.000 7.054 -4.598 1.300 -99.200 -91.000 HIS 119 0.900 -0.871 3.256 5.710 -99.200 -91.000 HIS 123 0.900 -4.795 2.756 5.048 -99.200 -91.000 PHE 128 1.000 -9.257 3.482 5.774 -99.200 -91.000 HIS 129 0.900 -6.700 3.476 9.110 -99.200 -91.000 TYR 138 0.840 3.214 -5.814 15.184 -99.200 -91.000 TYR 141 0.840 10.503 0.147 6.723 -99.200 -91.000 HIS 142 0.900 11.516 -2.706 14.695 -99.200 -91.000 PHE 150 1.000 3.059 -7.411 5.446 -99.200 -91.000 TYR 164 0.840 -11.137 -15.679 -0.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA12 PHE 83 HA 0.19 -0.12 0.16 -0.75 4.62 4.10 1umsA12 PHE 83 HB2 0.36 -0.03 0.17 -0.04 3.15 3.60 1umsA12 PHE 83 HB3 0.22 -0.03 0.09 -0.04 3.06 3.30 1umsA12 PHE 83 HD2 0.23 -0.16 -0.10 -0.04 7.28 7.20 1umsA12 PHE 83 HE2 0.20 -0.05 -0.23 -0.04 7.38 7.27 1umsA12 PHE 83 HZ 0.23 -0.09 -0.11 -0.04 7.32 7.31 1umsA12 ARG 84 H 0.43 0.00 0.08 -0.55 8.46 8.42 1umsA12 ARG 84 HA -0.24 0.11 0.48 -0.75 4.34 3.93 1umsA12 ARG 84 HB2 0.14 -0.08 0.08 -0.04 1.90 2.00 1umsA12 ARG 84 HB3 -0.12 -0.11 0.18 -0.04 1.80 1.71 1umsA12 ARG 84 HG2 -0.40 -0.00 0.09 -0.04 1.67 1.33 1umsA12 ARG 84 HG3 -0.87 -0.02 0.12 -0.04 1.67 0.86 1umsA12 ARG 84 HD2 -0.28 -0.04 0.08 -0.04 3.22 2.95 1umsA12 ARG 84 HD3 -0.22 0.11 0.03 -0.04 3.22 3.09 1umsA12 THR 85 H -0.19 -0.00 0.05 -0.55 8.28 7.60 1umsA12 THR 85 HA -0.08 -0.01 0.23 -0.75 4.39 3.78 1umsA12 THR 85 HB -0.03 0.27 -0.09 -0.04 4.32 4.44 1umsA12 THR 85 HG23 0.26 0.07 0.05 -0.04 1.22 1.56 1umsA12 PHE 86 H 0.03 0.01 0.07 -0.55 8.34 7.90 1umsA12 PHE 86 HA -0.01 -0.04 0.34 -0.75 4.62 4.15 1umsA12 PHE 86 HB2 -0.04 0.01 0.06 -0.04 3.15 3.15 1umsA12 PHE 86 HB3 -0.03 -0.03 0.06 -0.04 3.06 3.01 1umsA12 PHE 86 HD2 -0.15 -0.12 -0.24 -0.04 7.28 6.73 1umsA12 PHE 86 HE2 -0.56 -0.05 -0.07 -0.04 7.38 6.66 1umsA12 PHE 86 HZ -0.21 -0.02 -0.03 -0.04 7.32 7.03 1umsA12 PRO 87 HA 0.13 0.05 0.38 -0.51 4.44 4.49 1umsA12 PRO 87 HB2 0.07 0.08 0.03 -0.04 2.28 2.42 1umsA12 PRO 87 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 1umsA12 PRO 87 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1umsA12 PRO 87 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1umsA12 PRO 87 HD2 0.01 0.01 0.44 -0.04 3.68 4.10 1umsA12 PRO 87 HD3 0.15 0.21 -0.10 -0.04 3.65 3.87 1umsA12 GLY 88 H 0.01 0.25 0.02 -0.55 8.43 8.16 1umsA12 GLY 88 HA2 0.01 0.14 0.52 -0.51 4.01 4.18 1umsA12 GLY 88 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 1umsA12 ILE 89 H 0.02 0.36 -0.97 -0.55 8.25 7.11 1umsA12 ILE 89 HA -0.03 -0.03 0.21 -0.75 4.18 3.58 1umsA12 ILE 89 HB 0.06 0.18 0.10 -0.04 1.89 2.18 1umsA12 ILE 89 HG12 0.11 -0.05 0.10 -0.04 1.49 1.62 1umsA12 ILE 89 HG13 0.07 0.00 0.06 -0.04 1.21 1.30 1umsA12 ILE 89 HG23 0.12 -0.04 -0.15 -0.04 0.93 0.82 1umsA12 ILE 89 HD13 0.07 0.04 -0.17 -0.04 0.88 0.78 1umsA12 PRO 90 HA 0.13 -0.04 -0.05 -0.51 4.44 3.97 1umsA12 PRO 90 HB2 0.03 0.15 0.01 -0.04 2.28 2.43 1umsA12 PRO 90 HB3 0.13 -0.21 -0.40 -0.04 2.02 1.51 1umsA12 PRO 90 HG2 0.05 0.08 0.00 -0.04 2.03 2.12 1umsA12 PRO 90 HG3 0.08 -0.02 -0.08 -0.04 2.03 1.97 1umsA12 PRO 90 HD2 0.00 0.16 -0.24 -0.04 3.68 3.56 1umsA12 PRO 90 HD3 0.04 0.12 -0.07 -0.04 3.65 3.69 1umsA12 LYS 91 H -0.72 0.24 0.24 -0.55 8.42 7.63 1umsA12 LYS 91 HA -0.40 0.18 0.77 -0.75 4.32 4.11 1umsA12 LYS 91 HB2 -1.54 -0.01 0.16 -0.04 1.87 0.45 1umsA12 LYS 91 HB3 -0.83 0.00 0.21 -0.04 1.79 1.13 1umsA12 LYS 91 HG2 -0.34 -0.01 -0.01 -0.04 1.46 1.06 1umsA12 LYS 91 HG3 -0.38 0.22 -0.03 -0.04 1.46 1.23 1umsA12 LYS 91 HD2 -0.26 -0.01 -0.03 -0.04 1.69 1.34 1umsA12 LYS 91 HD3 -0.41 -0.05 -0.00 -0.04 1.68 1.18 1umsA12 LYS 91 HE2 -0.46 0.07 -0.01 -0.04 2.99 2.55 1umsA12 LYS 91 HE3 -0.28 -0.01 0.01 -0.04 2.99 2.67 1umsA12 TRP 92 H -0.09 -0.00 -0.96 -0.55 7.97 6.38 1umsA12 TRP 92 HA -0.02 0.14 0.57 -0.75 4.62 4.56 1umsA12 TRP 92 HB2 -0.01 -0.10 -0.10 -0.04 3.23 2.98 1umsA12 TRP 92 HB3 -0.02 0.20 0.02 -0.04 3.23 3.39 1umsA12 TRP 92 HD1 -0.04 -0.12 -0.05 -0.04 7.22 6.97 1umsA12 TRP 92 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.12 1umsA12 TRP 92 HE3 -0.03 0.01 0.10 -0.04 7.59 7.63 1umsA12 TRP 92 HZ2 -0.03 -0.02 0.01 -0.04 7.44 7.36 1umsA12 TRP 92 HZ3 -0.04 0.06 0.08 -0.04 7.13 7.19 1umsA12 TRP 92 HH2 -0.04 0.08 -0.29 -0.04 7.19 6.90 1umsA12 ARG 93 H 0.37 -0.02 -0.04 -0.55 8.46 8.21 1umsA12 ARG 93 HA 0.11 0.20 0.78 -0.75 4.34 4.67 1umsA12 ARG 93 HB2 0.15 0.05 -0.32 -0.04 1.90 1.74 1umsA12 ARG 93 HB3 0.14 -0.08 0.09 -0.04 1.80 1.90 1umsA12 ARG 93 HG2 0.07 0.02 0.03 -0.04 1.67 1.75 1umsA12 ARG 93 HG3 0.10 0.02 -0.01 -0.04 1.67 1.73 1umsA12 ARG 93 HD2 0.14 -0.01 -0.06 -0.04 3.22 3.26 1umsA12 ARG 93 HD3 0.09 -0.01 -0.33 -0.04 3.22 2.93 1umsA12 LYS 94 H 0.13 0.20 0.10 -0.55 8.42 8.30 1umsA12 LYS 94 HA 0.09 0.16 0.44 -0.75 4.32 4.25 1umsA12 LYS 94 HB2 0.11 0.15 -0.38 -0.04 1.87 1.71 1umsA12 LYS 94 HB3 0.25 -0.02 -0.06 -0.04 1.79 1.91 1umsA12 LYS 94 HG2 0.13 0.03 0.02 -0.04 1.46 1.60 1umsA12 LYS 94 HG3 0.09 -0.04 0.13 -0.04 1.46 1.60 1umsA12 LYS 94 HD2 0.06 0.06 0.18 -0.04 1.69 1.95 1umsA12 LYS 94 HD3 0.06 0.03 0.07 -0.04 1.68 1.79 1umsA12 LYS 94 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1umsA12 LYS 94 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 1umsA12 THR 95 H 0.07 0.26 0.00 -0.55 8.28 8.06 1umsA12 THR 95 HA -0.12 0.07 0.61 -0.75 4.39 4.19 1umsA12 THR 95 HB -0.14 0.00 -0.47 -0.04 4.32 3.67 1umsA12 THR 95 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 1umsA12 HIS 96 H 0.01 0.30 -1.15 -0.55 8.41 7.03 1umsA12 HIS 96 HA 0.01 0.05 0.53 -0.75 4.63 4.47 1umsA12 HIS 96 HB2 0.01 -0.05 0.02 -0.04 3.26 3.20 1umsA12 HIS 96 HB3 0.01 0.05 0.05 -0.04 3.20 3.26 1umsA12 HIS 96 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.94 1umsA12 HIS 96 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.62 1umsA12 LEU 97 H -0.15 -0.11 0.12 -0.55 8.37 7.68 1umsA12 LEU 97 HA -0.03 0.25 0.83 -0.75 4.35 4.65 1umsA12 LEU 97 HB2 -0.49 -0.06 0.09 -0.04 1.64 1.14 1umsA12 LEU 97 HB3 -0.33 0.03 0.16 -0.04 1.64 1.46 1umsA12 LEU 97 HG -0.03 -0.04 -0.33 -0.04 1.64 1.20 1umsA12 LEU 97 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1umsA12 LEU 97 HD23 -0.25 -0.02 0.02 -0.04 0.89 0.60 1umsA12 THR 98 H -0.30 0.21 0.21 -0.55 8.28 7.84 1umsA12 THR 98 HA -0.41 0.20 1.00 -0.75 4.39 4.42 1umsA12 THR 98 HB -0.85 0.01 -0.33 -0.04 4.32 3.11 1umsA12 THR 98 HG23 -0.33 -0.01 -0.13 -0.04 1.22 0.71 1umsA12 TYR 99 H -0.61 0.62 0.33 -0.55 8.29 8.08 1umsA12 TYR 99 HA -0.22 0.20 0.77 -0.75 4.56 4.55 1umsA12 TYR 99 HB2 -0.13 0.02 0.12 -0.04 3.06 3.02 1umsA12 TYR 99 HB3 -0.16 0.01 -0.11 -0.04 2.98 2.68 1umsA12 TYR 99 HD2 -0.09 -0.02 -0.27 -0.04 7.15 6.72 1umsA12 TYR 99 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.71 1umsA12 ARG 100 H 0.06 0.48 0.22 -0.55 8.46 8.67 1umsA12 ARG 100 HA -0.10 0.08 0.78 -0.75 4.34 4.35 1umsA12 ARG 100 HB2 -0.15 0.08 -0.21 -0.04 1.90 1.57 1umsA12 ARG 100 HB3 -0.09 -0.03 0.15 -0.04 1.80 1.78 1umsA12 ARG 100 HG2 -0.08 -0.01 -0.34 -0.04 1.67 1.20 1umsA12 ARG 100 HG3 -0.11 0.04 -0.02 -0.04 1.67 1.54 1umsA12 ARG 100 HD2 -0.09 0.09 0.01 -0.04 3.22 3.19 1umsA12 ARG 100 HD3 -0.08 -0.06 0.02 -0.04 3.22 3.06 1umsA12 ILE 101 H 0.12 0.17 0.06 -0.55 8.25 8.06 1umsA12 ILE 101 HA 0.08 -0.09 0.66 -0.75 4.18 4.08 1umsA12 ILE 101 HB -0.04 0.22 0.15 -0.04 1.89 2.18 1umsA12 ILE 101 HG12 0.19 0.01 0.15 -0.04 1.49 1.80 1umsA12 ILE 101 HG13 0.15 -0.04 0.11 -0.04 1.21 1.38 1umsA12 ILE 101 HG23 0.21 -0.04 0.00 -0.04 0.93 1.06 1umsA12 ILE 101 HD13 0.08 -0.00 0.05 -0.04 0.88 0.97 1umsA12 VAL 102 H -0.02 0.01 0.11 -0.55 8.24 7.79 1umsA12 VAL 102 HA -0.08 0.09 0.32 -0.75 4.13 3.71 1umsA12 VAL 102 HB -0.06 -0.16 -0.14 -0.04 2.12 1.72 1umsA12 VAL 102 HG13 -0.07 0.01 0.00 -0.04 0.97 0.87 1umsA12 VAL 102 HG23 -0.07 0.01 0.05 -0.04 0.95 0.89 1umsA12 ASN 103 H 0.03 -0.12 -0.08 -0.55 8.53 7.81 1umsA12 ASN 103 HA 0.03 0.27 0.62 -0.75 4.76 4.92 1umsA12 ASN 103 HB2 0.20 -0.21 0.09 -0.04 2.88 2.92 1umsA12 ASN 103 HB3 0.42 0.02 0.10 -0.04 2.79 3.28 1umsA12 ASN 103 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 1umsA12 ASN 103 HD22 0.08 0.04 0.00 -0.04 7.74 7.83 1umsA12 TYR 104 H 0.74 0.20 -0.09 -0.55 8.29 8.59 1umsA12 TYR 104 HA 0.11 -0.10 0.25 -0.75 4.56 4.07 1umsA12 TYR 104 HB2 -0.07 -0.00 0.07 -0.04 3.06 3.02 1umsA12 TYR 104 HB3 0.03 0.07 0.23 -0.04 2.98 3.27 1umsA12 TYR 104 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.03 1umsA12 TYR 104 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 1umsA12 THR 105 H -0.25 0.02 0.06 -0.55 8.28 7.57 1umsA12 THR 105 HA -2.14 0.17 0.33 -0.75 4.39 1.99 1umsA12 THR 105 HB -0.39 -0.09 0.02 -0.04 4.32 3.82 1umsA12 THR 105 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.93 1umsA12 PRO 106 HA -0.17 0.07 0.56 -0.51 4.44 4.39 1umsA12 PRO 106 HB2 -0.05 0.07 0.21 -0.04 2.28 2.47 1umsA12 PRO 106 HB3 -0.08 0.00 0.13 -0.04 2.02 2.03 1umsA12 PRO 106 HG2 -0.03 0.09 0.10 -0.04 2.03 2.15 1umsA12 PRO 106 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1umsA12 PRO 106 HD2 -0.35 0.07 0.16 -0.04 3.68 3.52 1umsA12 PRO 106 HD3 -0.32 0.15 0.18 -0.04 3.65 3.62 1umsA12 ASP 107 H -0.12 0.28 -0.58 -0.55 8.40 7.44 1umsA12 ASP 107 HA 0.05 0.20 0.58 -0.75 4.63 4.71 1umsA12 ASP 107 HB2 0.31 -0.08 0.05 -0.04 2.71 2.94 1umsA12 ASP 107 HB3 0.34 0.09 -0.08 -0.04 2.70 3.01 1umsA12 LEU 108 H 0.01 -0.08 -0.04 -0.55 8.37 7.71 1umsA12 LEU 108 HA -0.01 0.23 0.56 -0.75 4.35 4.38 1umsA12 LEU 108 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.57 1umsA12 LEU 108 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 1umsA12 LEU 108 HG 0.10 0.00 -0.18 -0.04 1.64 1.52 1umsA12 LEU 108 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.82 1umsA12 LEU 108 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1umsA12 PRO 109 HA -0.10 0.19 0.68 -0.51 4.44 4.70 1umsA12 PRO 109 HB2 -0.07 -0.18 0.04 -0.04 2.28 2.03 1umsA12 PRO 109 HB3 -0.07 0.11 0.10 -0.04 2.02 2.12 1umsA12 PRO 109 HG2 -0.04 0.08 0.05 -0.04 2.03 2.09 1umsA12 PRO 109 HG3 -0.04 0.14 0.05 -0.04 2.03 2.14 1umsA12 PRO 109 HD2 -0.04 0.03 0.17 -0.04 3.68 3.81 1umsA12 PRO 109 HD3 -0.03 0.22 0.10 -0.04 3.65 3.90 1umsA12 LYS 110 H -0.22 0.30 0.14 -0.55 8.42 8.08 1umsA12 LYS 110 HA -0.34 0.18 0.37 -0.75 4.32 3.77 1umsA12 LYS 110 HB2 -1.71 0.08 -0.03 -0.04 1.87 0.18 1umsA12 LYS 110 HB3 -0.51 0.13 0.07 -0.04 1.79 1.44 1umsA12 LYS 110 HG2 -0.30 -0.10 0.13 -0.04 1.46 1.15 1umsA12 LYS 110 HG3 -0.57 0.05 -0.07 -0.04 1.46 0.82 1umsA12 LYS 110 HD2 -0.61 0.06 -0.02 -0.04 1.69 1.08 1umsA12 LYS 110 HD3 -0.26 0.05 0.02 -0.04 1.68 1.45 1umsA12 LYS 110 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.85 1umsA12 LYS 110 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1umsA12 ASP 111 H -0.21 0.16 -0.12 -0.55 8.40 7.67 1umsA12 ASP 111 HA 0.04 0.14 0.43 -0.75 4.63 4.48 1umsA12 ASP 111 HB2 -0.05 0.06 0.07 -0.04 2.71 2.76 1umsA12 ASP 111 HB3 -0.05 0.01 -0.04 -0.04 2.70 2.58 1umsA12 ALA 112 H -0.09 0.25 -0.73 -0.55 8.40 7.28 1umsA12 ALA 112 HA -0.04 0.16 0.51 -0.75 4.34 4.21 1umsA12 ALA 112 HB3 -0.05 0.05 0.05 -0.04 1.41 1.43 1umsA12 VAL 113 H -0.10 0.39 -0.21 -0.55 8.24 7.76 1umsA12 VAL 113 HA -0.21 -0.06 0.60 -0.75 4.13 3.71 1umsA12 VAL 113 HB -0.15 0.26 0.22 -0.04 2.12 2.41 1umsA12 VAL 113 HG13 -0.24 -0.02 -0.01 -0.04 0.97 0.66 1umsA12 VAL 113 HG23 -0.28 -0.00 0.00 -0.04 0.95 0.63 1umsA12 ASP 114 H 0.02 0.43 -0.09 -0.55 8.40 8.22 1umsA12 ASP 114 HA 0.05 0.02 0.51 -0.75 4.63 4.46 1umsA12 ASP 114 HB2 0.27 0.07 0.12 -0.04 2.71 3.13 1umsA12 ASP 114 HB3 0.11 0.08 0.16 -0.04 2.70 3.02 1umsA12 SER 115 H -0.02 0.25 -0.50 -0.55 8.46 7.64 1umsA12 SER 115 HA -0.04 0.06 0.38 -0.75 4.49 4.14 1umsA12 SER 115 HB2 -0.04 0.03 0.08 -0.04 3.95 3.97 1umsA12 SER 115 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 1umsA12 ALA 116 H -0.10 0.10 -0.58 -0.55 8.40 7.28 1umsA12 ALA 116 HA -0.05 0.07 0.40 -0.75 4.34 4.00 1umsA12 ALA 116 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.33 1umsA12 VAL 117 H -0.13 0.41 -0.19 -0.55 8.24 7.78 1umsA12 VAL 117 HA -0.05 -0.04 0.37 -0.75 4.13 3.66 1umsA12 VAL 117 HB -0.23 0.21 0.19 -0.04 2.12 2.25 1umsA12 VAL 117 HG13 -0.62 -0.00 -0.07 -0.04 0.97 0.23 1umsA12 VAL 117 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.90 1umsA12 GLU 118 H -0.34 0.43 0.01 -0.55 8.60 8.15 1umsA12 GLU 118 HA -0.18 -0.01 0.25 -0.75 4.29 3.60 1umsA12 GLU 118 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 1umsA12 GLU 118 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1umsA12 GLU 118 HG2 0.03 0.05 -0.13 -0.04 2.34 2.26 1umsA12 GLU 118 HG3 0.17 -0.03 0.03 -0.04 2.34 2.46 1umsA12 LYS 119 H -0.19 0.34 -0.77 -0.55 8.42 7.25 1umsA12 LYS 119 HA -0.15 0.09 0.60 -0.75 4.32 4.11 1umsA12 LYS 119 HB2 -0.48 0.25 0.23 -0.04 1.87 1.83 1umsA12 LYS 119 HB3 -0.89 -0.15 0.07 -0.04 1.79 0.78 1umsA12 LYS 119 HG2 -0.32 -0.11 0.05 -0.04 1.46 1.03 1umsA12 LYS 119 HG3 -0.21 0.06 0.09 -0.04 1.46 1.36 1umsA12 LYS 119 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.44 1umsA12 LYS 119 HD3 -0.15 0.05 -0.00 -0.04 1.68 1.54 1umsA12 LYS 119 HE2 -0.07 0.05 0.00 -0.04 2.99 2.93 1umsA12 LYS 119 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1umsA12 ALA 120 H -0.17 0.45 0.17 -0.55 8.40 8.30 1umsA12 ALA 120 HA 0.35 -0.08 0.41 -0.75 4.34 4.26 1umsA12 ALA 120 HB3 0.34 -0.03 0.11 -0.04 1.41 1.79 1umsA12 LEU 121 H -0.11 0.28 -0.26 -0.55 8.37 7.73 1umsA12 LEU 121 HA -0.51 -0.04 0.18 -0.75 4.35 3.23 1umsA12 LEU 121 HB2 -0.09 0.20 -0.11 -0.04 1.64 1.60 1umsA12 LEU 121 HB3 -0.03 0.18 -0.30 -0.04 1.64 1.45 1umsA12 LEU 121 HG 0.04 0.02 -0.24 -0.04 1.64 1.41 1umsA12 LEU 121 HD13 -0.75 -0.00 -0.17 -0.04 0.93 -0.04 1umsA12 LEU 121 HD23 -0.59 -0.05 -0.42 -0.04 0.89 -0.22 1umsA12 LYS 122 H -0.00 0.30 -0.57 -0.55 8.42 7.60 1umsA12 LYS 122 HA 0.09 0.10 0.41 -0.75 4.32 4.16 1umsA12 LYS 122 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 1umsA12 LYS 122 HB3 -0.01 0.07 0.24 -0.04 1.79 2.05 1umsA12 LYS 122 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1umsA12 LYS 122 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 1umsA12 LYS 122 HD2 0.07 0.06 0.12 -0.04 1.69 1.89 1umsA12 LYS 122 HD3 0.05 -0.01 0.05 -0.04 1.68 1.73 1umsA12 LYS 122 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1umsA12 LYS 122 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1umsA12 VAL 123 H 0.08 0.40 -0.00 -0.55 8.24 8.17 1umsA12 VAL 123 HA 0.08 0.18 0.74 -0.75 4.13 4.37 1umsA12 VAL 123 HB 0.09 -0.01 0.09 -0.04 2.12 2.25 1umsA12 VAL 123 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.64 1umsA12 VAL 123 HG23 0.07 -0.06 -0.22 -0.04 0.95 0.70 1umsA12 TRP 124 H 0.20 0.51 -0.01 -0.55 7.97 8.12 1umsA12 TRP 124 HA -0.01 -0.11 0.35 -0.75 4.62 4.09 1umsA12 TRP 124 HB2 -0.28 0.03 0.02 -0.04 3.23 2.96 1umsA12 TRP 124 HB3 -0.47 0.08 -0.23 -0.04 3.23 2.58 1umsA12 TRP 124 HD1 -0.21 -0.12 -0.63 -0.04 7.22 6.22 1umsA12 TRP 124 HE1 -0.14 -0.11 -0.06 -0.04 10.20 9.84 1umsA12 TRP 124 HE3 0.30 0.08 0.01 -0.04 7.59 7.94 1umsA12 TRP 124 HZ2 0.00 -0.11 -0.16 -0.04 7.44 7.13 1umsA12 TRP 124 HZ3 0.24 0.05 -0.05 -0.04 7.13 7.33 1umsA12 TRP 124 HH2 0.15 -0.07 -0.16 -0.04 7.19 7.06 1umsA12 GLU 125 H 0.28 0.24 -0.86 -0.55 8.60 7.72 1umsA12 GLU 125 HA 0.42 0.20 0.50 -0.75 4.29 4.65 1umsA12 GLU 125 HB2 0.40 -0.04 -0.11 -0.04 2.09 2.29 1umsA12 GLU 125 HB3 0.23 0.06 0.08 -0.04 1.99 2.32 1umsA12 GLU 125 HG2 0.14 -0.10 -0.22 -0.04 2.34 2.11 1umsA12 GLU 125 HG3 0.15 0.17 0.17 -0.04 2.34 2.78 1umsA12 GLU 126 H 0.16 0.39 -0.12 -0.55 8.60 8.48 1umsA12 GLU 126 HA 0.10 0.06 0.46 -0.75 4.29 4.15 1umsA12 GLU 126 HB2 0.08 -0.00 0.16 -0.04 2.09 2.30 1umsA12 GLU 126 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 1umsA12 GLU 126 HG2 0.05 -0.10 -0.02 -0.04 2.34 2.23 1umsA12 GLU 126 HG3 0.06 -0.00 -0.12 -0.04 2.34 2.24 1umsA12 VAL 127 H 0.14 0.14 -0.31 -0.55 8.24 7.67 1umsA12 VAL 127 HA 0.12 0.04 0.36 -0.75 4.13 3.89 1umsA12 VAL 127 HB 0.01 -0.07 0.01 -0.04 2.12 2.02 1umsA12 VAL 127 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 1umsA12 VAL 127 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.98 1umsA12 THR 128 H 0.33 0.20 0.09 -0.55 8.28 8.35 1umsA12 THR 128 HA 0.42 0.13 0.62 -0.75 4.39 4.81 1umsA12 THR 128 HB 0.27 0.12 0.26 -0.04 4.32 4.92 1umsA12 THR 128 HG23 0.53 0.02 0.13 -0.04 1.22 1.85 1umsA12 PRO 129 HA 0.01 0.07 0.45 -0.51 4.44 4.46 1umsA12 PRO 129 HB2 0.09 -0.17 0.01 -0.04 2.28 2.17 1umsA12 PRO 129 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 1umsA12 PRO 129 HG2 0.00 0.24 0.17 -0.04 2.03 2.40 1umsA12 PRO 129 HG3 -0.05 0.04 0.14 -0.04 2.03 2.11 1umsA12 PRO 129 HD2 0.45 -0.03 0.36 -0.04 3.68 4.42 1umsA12 PRO 129 HD3 0.10 0.28 0.10 -0.04 3.65 4.09 1umsA12 LEU 130 H 0.07 -0.11 -0.84 -0.55 8.37 6.95 1umsA12 LEU 130 HA -0.24 -0.03 0.23 -0.75 4.35 3.55 1umsA12 LEU 130 HB2 -0.22 0.14 -0.06 -0.04 1.64 1.45 1umsA12 LEU 130 HB3 -1.10 -0.18 -0.08 -0.04 1.64 0.25 1umsA12 LEU 130 HG -0.34 -0.06 0.05 -0.04 1.64 1.24 1umsA12 LEU 130 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1umsA12 LEU 130 HD23 -0.71 -0.00 -0.03 -0.04 0.89 0.10 1umsA12 THR 131 H -0.24 -0.20 0.03 -0.55 8.28 7.32 1umsA12 THR 131 HA 0.11 0.28 0.71 -0.75 4.39 4.74 1umsA12 THR 131 HB 0.12 -0.22 0.14 -0.04 4.32 4.32 1umsA12 THR 131 HG23 0.17 0.03 -0.11 -0.04 1.22 1.26 1umsA12 PHE 132 H -0.02 -0.25 0.12 -0.55 8.34 7.64 1umsA12 PHE 132 HA -0.05 0.10 0.16 -0.75 4.62 4.08 1umsA12 PHE 132 HB2 0.03 0.16 -0.13 -0.04 3.15 3.18 1umsA12 PHE 132 HB3 -0.00 -0.10 -0.15 -0.04 3.06 2.76 1umsA12 PHE 132 HD2 -0.08 0.13 -0.44 -0.04 7.28 6.84 1umsA12 PHE 132 HE2 -0.14 0.14 -0.22 -0.04 7.38 7.11 1umsA12 PHE 132 HZ -0.87 -0.00 -0.14 -0.04 7.32 6.27 1umsA12 SER 133 H 0.03 0.14 0.15 -0.55 8.46 8.23 1umsA12 SER 133 HA 0.14 0.02 0.36 -0.75 4.49 4.26 1umsA12 SER 133 HB2 0.15 0.24 -0.11 -0.04 3.95 4.19 1umsA12 SER 133 HB3 0.03 0.07 -0.14 -0.04 3.93 3.85 1umsA12 ARG 134 H -0.30 0.11 0.13 -0.55 8.46 7.84 1umsA12 ARG 134 HA -1.44 0.02 0.53 -0.75 4.34 2.70 1umsA12 ARG 134 HB2 -0.20 0.07 0.02 -0.04 1.90 1.75 1umsA12 ARG 134 HB3 -0.29 0.01 0.12 -0.04 1.80 1.59 1umsA12 ARG 134 HG2 -0.15 -0.07 0.08 -0.04 1.67 1.48 1umsA12 ARG 134 HG3 -0.05 -0.02 0.10 -0.04 1.67 1.65 1umsA12 ARG 134 HD2 0.06 -0.05 0.01 -0.04 3.22 3.20 1umsA12 ARG 134 HD3 -0.01 0.05 0.02 -0.04 3.22 3.23 1umsA12 LEU 135 H -0.43 0.12 0.32 -0.55 8.37 7.83 1umsA12 LEU 135 HA -0.33 -0.05 0.32 -0.75 4.35 3.53 1umsA12 LEU 135 HB2 -0.19 0.01 0.14 -0.04 1.64 1.56 1umsA12 LEU 135 HB3 -0.14 -0.04 0.08 -0.04 1.64 1.50 1umsA12 LEU 135 HG -0.10 -0.03 -0.11 -0.04 1.64 1.36 1umsA12 LEU 135 HD13 -0.08 -0.00 -0.13 -0.04 0.93 0.68 1umsA12 LEU 135 HD23 -0.04 -0.02 -0.42 -0.04 0.89 0.38 1umsA12 TYR 136 H -0.16 0.09 0.14 -0.55 8.29 7.81 1umsA12 TYR 136 HA -0.06 0.15 0.70 -0.75 4.56 4.59 1umsA12 TYR 136 HB2 -0.06 0.01 -0.01 -0.04 3.06 2.97 1umsA12 TYR 136 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 1umsA12 TYR 136 HD2 -0.05 0.03 -0.14 -0.04 7.15 6.94 1umsA12 TYR 136 HE2 -0.02 -0.03 -0.30 -0.04 6.85 6.46 1umsA12 GLU 137 H 0.00 0.12 0.05 -0.55 8.60 8.23 1umsA12 GLU 137 HA 0.00 0.05 0.31 -0.75 4.29 3.89 1umsA12 GLU 137 HB2 0.01 -0.11 0.07 -0.04 2.09 2.02 1umsA12 GLU 137 HB3 0.02 0.17 0.17 -0.04 1.99 2.32 1umsA12 GLU 137 HG2 0.09 -0.07 -0.52 -0.04 2.34 1.80 1umsA12 GLU 137 HG3 0.04 0.06 -0.29 -0.04 2.34 2.11 1umsA12 GLY 138 H -0.00 0.09 0.08 -0.55 8.43 8.05 1umsA12 GLY 138 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1umsA12 GLY 138 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1umsA12 GLU 139 H 0.00 0.06 0.16 -0.55 8.60 8.28 1umsA12 GLU 139 HA -0.04 0.01 0.68 -0.75 4.29 4.19 1umsA12 GLU 139 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1umsA12 GLU 139 HB3 0.04 0.15 0.05 -0.04 1.99 2.19 1umsA12 GLU 139 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1umsA12 GLU 139 HG3 0.01 -0.11 0.04 -0.04 2.34 2.23 1umsA12 ALA 140 H -0.12 0.06 0.01 -0.55 8.40 7.80 1umsA12 ALA 140 HA -0.24 0.11 0.46 -0.75 4.34 3.92 1umsA12 ALA 140 HB3 -0.24 0.02 -0.29 -0.04 1.41 0.86 1umsA12 ASP 141 H -0.51 0.08 -0.06 -0.55 8.40 7.37 1umsA12 ASP 141 HA -3.27 0.22 0.74 -0.75 4.63 1.57 1umsA12 ASP 141 HB2 -1.02 -0.12 0.13 -0.04 2.71 1.66 1umsA12 ASP 141 HB3 -0.53 0.03 0.33 -0.04 2.70 2.49 1umsA12 ILE 142 H -0.36 0.09 0.23 -0.55 8.25 7.66 1umsA12 ILE 142 HA -0.12 0.60 1.03 -0.75 4.18 4.93 1umsA12 ILE 142 HB -0.08 -0.19 -0.03 -0.04 1.89 1.56 1umsA12 ILE 142 HG12 -0.10 0.01 0.07 -0.04 1.49 1.43 1umsA12 ILE 142 HG13 -0.15 0.04 0.03 -0.04 1.21 1.09 1umsA12 ILE 142 HG23 -0.02 0.04 -0.17 -0.04 0.93 0.73 1umsA12 ILE 142 HD13 -0.13 -0.03 0.11 -0.04 0.88 0.79 1umsA12 MET 143 H -0.09 0.96 0.34 -0.55 8.47 9.13 1umsA12 MET 143 HA -0.07 -0.01 1.08 -0.75 4.52 4.76 1umsA12 MET 143 HB2 -0.08 0.07 0.14 -0.04 2.15 2.24 1umsA12 MET 143 HB3 -0.08 -0.02 0.20 -0.04 2.03 2.09 1umsA12 MET 143 HG2 -0.07 0.02 0.06 -0.04 2.63 2.59 1umsA12 MET 143 HG3 -0.12 -0.14 -0.04 -0.04 2.56 2.22 1umsA12 MET 143 HE3 -0.03 0.05 0.03 -0.04 2.10 2.11 1umsA12 ILE 144 H -0.05 0.46 0.29 -0.55 8.25 8.40 1umsA12 ILE 144 HA -0.16 0.09 0.76 -0.75 4.18 4.11 1umsA12 ILE 144 HB 0.01 -0.15 0.32 -0.04 1.89 2.04 1umsA12 ILE 144 HG12 0.03 0.13 -0.17 -0.04 1.49 1.44 1umsA12 ILE 144 HG13 0.09 -0.07 -0.04 -0.04 1.21 1.14 1umsA12 ILE 144 HG23 -0.37 0.02 0.10 -0.04 0.93 0.63 1umsA12 ILE 144 HD13 -0.05 -0.01 -0.41 -0.04 0.88 0.37 1umsA12 SER 145 H -0.14 0.29 0.43 -0.55 8.46 8.49 1umsA12 SER 145 HA 0.00 -0.29 0.36 -0.75 4.49 3.81 1umsA12 SER 145 HB2 -0.16 0.25 0.47 -0.04 3.95 4.47 1umsA12 SER 145 HB3 -0.29 0.03 -0.11 -0.04 3.93 3.51 1umsA12 PHE 146 H -0.08 0.47 0.28 -0.55 8.34 8.45 1umsA12 PHE 146 HA 0.13 -0.15 0.59 -0.75 4.62 4.44 1umsA12 PHE 146 HB2 0.21 0.10 0.17 -0.04 3.15 3.60 1umsA12 PHE 146 HB3 0.21 -0.07 -0.13 -0.04 3.06 3.04 1umsA12 PHE 146 HD2 0.16 -0.15 -0.12 -0.04 7.28 7.13 1umsA12 PHE 146 HE2 0.14 0.11 -0.07 -0.04 7.38 7.52 1umsA12 PHE 146 HZ 0.10 0.09 -0.03 -0.04 7.32 7.45 1umsA12 ALA 147 H 0.43 0.55 0.08 -0.55 8.40 8.91 1umsA12 ALA 147 HA -0.16 0.21 0.48 -0.75 4.34 4.11 1umsA12 ALA 147 HB3 0.03 0.08 0.00 -0.04 1.41 1.49 1umsA12 VAL 148 H 0.13 0.17 0.09 -0.55 8.24 8.09 1umsA12 VAL 148 HA 0.17 0.04 0.33 -0.75 4.13 3.91 1umsA12 VAL 148 HB 0.06 0.11 0.16 -0.04 2.12 2.40 1umsA12 VAL 148 HG13 -0.34 0.02 -0.04 -0.04 0.97 0.56 1umsA12 VAL 148 HG23 0.12 0.01 0.05 -0.04 0.95 1.09 1umsA12 ARG 149 H 0.15 0.17 0.17 -0.55 8.46 8.39 1umsA12 ARG 149 HA 0.12 0.08 0.54 -0.75 4.34 4.32 1umsA12 ARG 149 HB2 0.14 0.00 0.02 -0.04 1.90 2.03 1umsA12 ARG 149 HB3 0.10 0.09 -0.02 -0.04 1.80 1.93 1umsA12 ARG 149 HG2 0.08 0.03 0.02 -0.04 1.67 1.76 1umsA12 ARG 149 HG3 0.08 0.05 0.13 -0.04 1.67 1.89 1umsA12 ARG 149 HD2 0.15 -0.16 -0.43 -0.04 3.22 2.74 1umsA12 ARG 149 HD3 0.13 -0.02 -0.08 -0.04 3.22 3.21 1umsA12 GLU 150 H 0.15 -0.36 0.00 -0.55 8.60 7.84 1umsA12 GLU 150 HA 0.18 -0.16 0.35 -0.75 4.29 3.91 1umsA12 GLU 150 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 1umsA12 GLU 150 HB3 0.13 0.18 0.14 -0.04 1.99 2.40 1umsA12 GLU 150 HG2 0.06 -0.01 0.08 -0.04 2.34 2.42 1umsA12 GLU 150 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 1umsA12 HIS 151 H 0.24 -0.09 0.14 -0.55 8.41 8.15 1umsA12 HIS 151 HA 0.02 0.20 0.56 -0.75 4.63 4.66 1umsA12 HIS 151 HB2 0.16 -0.15 0.06 -0.04 3.26 3.29 1umsA12 HIS 151 HB3 0.29 -0.18 0.18 -0.04 3.20 3.46 1umsA12 HIS 151 HD2 -0.03 0.02 -0.41 -0.04 6.97 6.50 1umsA12 HIS 151 HE1 0.07 0.05 -0.05 -0.04 7.75 7.77 1umsA12 GLY 152 H 0.28 -0.16 0.05 -0.55 8.43 8.04 1umsA12 GLY 152 HA2 -0.72 0.07 0.19 -0.51 4.01 3.03 1umsA12 GLY 152 HA3 -0.20 0.26 0.72 -0.51 4.01 4.27 1umsA12 ASP 153 H 0.63 -0.06 -0.07 -0.55 8.40 8.35 1umsA12 ASP 153 HA 0.30 0.24 0.73 -0.75 4.63 5.15 1umsA12 ASP 153 HB2 0.29 -0.19 0.13 -0.04 2.71 2.91 1umsA12 ASP 153 HB3 0.32 0.10 0.08 -0.04 2.70 3.15 1umsA12 PHE 154 H 0.41 -0.07 0.01 -0.55 8.34 8.14 1umsA12 PHE 154 HA -0.06 0.19 0.45 -0.75 4.62 4.45 1umsA12 PHE 154 HB2 -0.65 0.14 0.02 -0.04 3.15 2.62 1umsA12 PHE 154 HB3 -0.05 -0.21 0.21 -0.04 3.06 2.97 1umsA12 PHE 154 HD2 -0.02 -0.07 0.11 -0.04 7.28 7.25 1umsA12 PHE 154 HE2 0.34 -0.04 0.02 -0.04 7.38 7.66 1umsA12 PHE 154 HZ 0.38 -0.03 -0.02 -0.04 7.32 7.60 1umsA12 TYR 155 H 0.07 0.06 0.12 -0.55 8.29 7.99 1umsA12 TYR 155 HA -0.27 0.23 0.72 -0.75 4.56 4.49 1umsA12 TYR 155 HB2 -0.17 -0.08 0.03 -0.04 3.06 2.79 1umsA12 TYR 155 HB3 -0.25 0.06 -0.01 -0.04 2.98 2.74 1umsA12 TYR 155 HD2 -0.16 -0.00 0.04 -0.04 7.15 6.99 1umsA12 TYR 155 HE2 -0.13 0.01 0.00 -0.04 6.85 6.69 1umsA12 PRO 156 HA -0.15 0.07 -0.07 -0.51 4.44 3.78 1umsA12 PRO 156 HB2 -0.09 -0.05 -0.01 -0.04 2.28 2.09 1umsA12 PRO 156 HB3 0.01 0.09 -0.29 -0.04 2.02 1.79 1umsA12 PRO 156 HG2 0.20 0.13 -0.78 -0.04 2.03 1.53 1umsA12 PRO 156 HG3 0.09 -0.04 -0.16 -0.04 2.03 1.88 1umsA12 PRO 156 HD2 0.31 0.00 0.02 -0.04 3.68 3.98 1umsA12 PRO 156 HD3 0.40 0.11 0.17 -0.04 3.65 4.29 1umsA12 PHE 157 H -0.07 0.05 0.06 -0.55 8.34 7.83 1umsA12 PHE 157 HA -0.03 -0.13 0.26 -0.75 4.62 3.97 1umsA12 PHE 157 HB2 0.07 0.06 0.15 -0.04 3.15 3.39 1umsA12 PHE 157 HB3 0.07 -0.35 0.08 -0.04 3.06 2.82 1umsA12 PHE 157 HD2 0.14 -0.19 -0.22 -0.04 7.28 6.98 1umsA12 PHE 157 HE2 0.11 0.04 -0.26 -0.04 7.38 7.23 1umsA12 PHE 157 HZ 0.08 0.03 -0.08 -0.04 7.32 7.31 1umsA12 ASP 158 H -0.01 0.05 -0.74 -0.55 8.40 7.15 1umsA12 ASP 158 HA 0.11 0.13 0.50 -0.75 4.63 4.62 1umsA12 ASP 158 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 1umsA12 ASP 158 HB3 -0.04 0.06 -0.00 -0.04 2.70 2.67 1umsA12 GLY 159 H 0.05 -0.19 -0.40 -0.55 8.43 7.35 1umsA12 GLY 159 HA2 -0.00 -0.08 0.09 -0.51 4.01 3.51 1umsA12 GLY 159 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 1umsA12 PRO 160 HA -0.25 -0.19 -0.28 -0.51 4.44 3.21 1umsA12 PRO 160 HB2 -0.15 0.02 -0.09 -0.04 2.28 2.02 1umsA12 PRO 160 HB3 -0.27 -0.26 -0.00 -0.04 2.02 1.45 1umsA12 PRO 160 HG2 -0.08 0.01 0.05 -0.04 2.03 1.97 1umsA12 PRO 160 HG3 -0.10 0.25 0.06 -0.04 2.03 2.21 1umsA12 PRO 160 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 1umsA12 PRO 160 HD3 -0.04 0.24 0.17 -0.04 3.65 3.98 1umsA12 GLY 161 H -0.32 -0.11 -0.11 -0.55 8.43 7.34 1umsA12 GLY 161 HA2 -0.15 -0.22 0.16 -0.51 4.01 3.29 1umsA12 GLY 161 HA3 -0.10 0.23 0.68 -0.51 4.01 4.31 1umsA12 ASN 162 H -0.06 0.15 0.09 -0.55 8.53 8.16 1umsA12 ASN 162 HA -0.03 -0.07 0.32 -0.75 4.76 4.23 1umsA12 ASN 162 HB2 -0.05 0.43 -0.08 -0.04 2.88 3.13 1umsA12 ASN 162 HB3 -0.06 -0.17 0.14 -0.04 2.79 2.66 1umsA12 ASN 162 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 1umsA12 ASN 162 HD22 -0.05 0.02 -0.04 -0.04 7.74 7.63 1umsA12 VAL 163 H -0.05 0.16 0.12 -0.55 8.24 7.92 1umsA12 VAL 163 HA 0.08 0.02 0.23 -0.75 4.13 3.70 1umsA12 VAL 163 HB -0.02 -0.07 0.17 -0.04 2.12 2.15 1umsA12 VAL 163 HG13 -0.07 0.03 0.00 -0.04 0.97 0.89 1umsA12 VAL 163 HG23 -0.13 0.06 0.07 -0.04 0.95 0.90 1umsA12 LEU 164 H 0.15 0.05 0.18 -0.55 8.37 8.20 1umsA12 LEU 164 HA 0.26 0.08 0.71 -0.75 4.35 4.65 1umsA12 LEU 164 HB2 0.53 -0.08 -0.06 -0.04 1.64 1.98 1umsA12 LEU 164 HB3 0.78 0.21 -0.06 -0.04 1.64 2.54 1umsA12 LEU 164 HG 0.42 -0.03 0.00 -0.04 1.64 1.99 1umsA12 LEU 164 HD13 0.36 0.11 -0.13 -0.04 0.93 1.23 1umsA12 LEU 164 HD23 0.12 0.05 0.14 -0.04 0.89 1.16 1umsA12 ALA 165 H 0.28 0.07 0.12 -0.55 8.40 8.32 1umsA12 ALA 165 HA 0.07 0.17 0.20 -0.75 4.34 4.02 1umsA12 ALA 165 HB3 0.14 0.03 -0.08 -0.04 1.41 1.47 1umsA12 HIS 166 H 0.46 0.56 0.26 -0.55 8.41 9.15 1umsA12 HIS 166 HA 0.18 0.15 0.93 -0.75 4.63 5.14 1umsA12 HIS 166 HB2 0.10 -0.15 0.17 -0.04 3.26 3.34 1umsA12 HIS 166 HB3 0.16 -0.02 0.04 -0.04 3.20 3.33 1umsA12 HIS 166 HD2 0.23 -0.14 0.01 -0.04 6.97 7.02 1umsA12 HIS 166 HE1 -0.24 -0.17 -0.10 -0.04 7.75 7.20 1umsA12 ALA 167 H 0.07 0.52 -0.42 -0.55 8.40 8.03 1umsA12 ALA 167 HA -0.09 0.23 0.58 -0.75 4.34 4.31 1umsA12 ALA 167 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.28 1umsA12 TYR 168 H -0.03 0.61 0.24 -0.55 8.29 8.55 1umsA12 TYR 168 HA -0.23 -0.04 0.48 -0.75 4.56 4.03 1umsA12 TYR 168 HB2 -0.07 0.01 -0.05 -0.04 3.06 2.91 1umsA12 TYR 168 HB3 -0.06 -0.03 -0.36 -0.04 2.98 2.49 1umsA12 TYR 168 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.98 1umsA12 TYR 168 HE2 0.13 -0.02 -0.09 -0.04 6.85 6.83 1umsA12 ALA 169 H 0.03 0.02 0.04 -0.55 8.40 7.94 1umsA12 ALA 169 HA 0.06 0.08 -0.12 -0.75 4.34 3.61 1umsA12 ALA 169 HB3 -0.40 -0.01 0.15 -0.04 1.41 1.11 1umsA12 PRO 170 HA 0.40 0.10 0.35 -0.51 4.44 4.78 1umsA12 PRO 170 HB2 -0.18 0.03 0.04 -0.04 2.28 2.13 1umsA12 PRO 170 HB3 0.27 0.08 0.27 -0.04 2.02 2.60 1umsA12 PRO 170 HG2 -0.10 -0.02 0.15 -0.04 2.03 2.02 1umsA12 PRO 170 HG3 0.02 -0.03 0.17 -0.04 2.03 2.14 1umsA12 PRO 170 HD2 -0.13 0.00 0.17 -0.04 3.68 3.69 1umsA12 PRO 170 HD3 0.01 0.20 0.14 -0.04 3.65 3.95 1umsA12 GLY 171 H -0.08 0.05 -0.04 -0.55 8.43 7.80 1umsA12 GLY 171 HA2 -0.14 0.09 0.56 -0.51 4.01 4.01 1umsA12 GLY 171 HA3 -0.12 -0.04 0.28 -0.51 4.01 3.62 1umsA12 PRO 172 HA -0.05 -0.01 0.33 -0.51 4.44 4.19 1umsA12 PRO 172 HB2 0.08 -0.13 -0.04 -0.04 2.28 2.14 1umsA12 PRO 172 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 1umsA12 PRO 172 HG2 -0.08 -0.03 0.06 -0.04 2.03 1.94 1umsA12 PRO 172 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 1umsA12 PRO 172 HD2 -0.10 -0.05 -0.11 -0.04 3.68 3.38 1umsA12 PRO 172 HD3 -0.10 0.13 0.09 -0.04 3.65 3.73 1umsA12 GLY 173 H -0.17 0.03 0.12 -0.55 8.43 7.87 1umsA12 GLY 173 HA2 -0.30 -0.02 0.27 -0.51 4.01 3.45 1umsA12 GLY 173 HA3 -0.19 0.06 0.34 -0.51 4.01 3.71 1umsA12 ILE 174 H -0.08 0.06 0.04 -0.55 8.25 7.72 1umsA12 ILE 174 HA -0.02 0.05 0.63 -0.75 4.18 4.09 1umsA12 ILE 174 HB -0.02 0.09 0.03 -0.04 1.89 1.95 1umsA12 ILE 174 HG12 -0.09 -0.09 0.09 -0.04 1.49 1.35 1umsA12 ILE 174 HG13 -0.06 -0.05 0.17 -0.04 1.21 1.23 1umsA12 ILE 174 HG23 -0.04 -0.02 0.04 -0.04 0.93 0.86 1umsA12 ILE 174 HD13 -0.10 0.04 0.08 -0.04 0.88 0.86 1umsA12 ASN 175 H 0.02 0.20 0.15 -0.55 8.53 8.35 1umsA12 ASN 175 HA 0.08 0.21 0.04 -0.75 4.76 4.34 1umsA12 ASN 175 HB2 0.20 0.05 0.22 -0.04 2.88 3.30 1umsA12 ASN 175 HB3 -0.01 0.00 0.31 -0.04 2.79 3.05 1umsA12 ASN 175 HD21 -0.01 0.05 0.14 -0.04 7.03 7.16 1umsA12 ASN 175 HD22 0.04 -0.11 0.08 -0.04 7.74 7.70 1umsA12 GLY 176 H 0.15 0.58 0.00 -0.55 8.43 8.62 1umsA12 GLY 176 HA2 0.14 -0.02 0.24 -0.51 4.01 3.85 1umsA12 GLY 176 HA3 0.14 0.05 0.65 -0.51 4.01 4.34 1umsA12 ASP 177 H 0.09 0.23 0.04 -0.55 8.40 8.22 1umsA12 ASP 177 HA -0.05 0.41 0.95 -0.75 4.63 5.19 1umsA12 ASP 177 HB2 -0.00 -0.12 0.08 -0.04 2.71 2.63 1umsA12 ASP 177 HB3 0.21 -0.11 0.03 -0.04 2.70 2.79 1umsA12 ALA 178 H -0.14 0.49 0.27 -0.55 8.40 8.47 1umsA12 ALA 178 HA -0.00 0.16 0.35 -0.75 4.34 4.10 1umsA12 ALA 178 HB3 -0.16 -0.01 -0.14 -0.04 1.41 1.06 1umsA12 HIS 179 H 0.33 0.21 -0.19 -0.55 8.41 8.23 1umsA12 HIS 179 HA -0.25 0.32 0.55 -0.75 4.63 4.50 1umsA12 HIS 179 HB2 0.15 -0.14 -0.27 -0.04 3.26 2.96 1umsA12 HIS 179 HB3 -0.07 0.05 -0.28 -0.04 3.20 2.85 1umsA12 HIS 179 HD2 -0.28 -0.02 -0.12 -0.04 6.97 6.50 1umsA12 HIS 179 HE1 -0.01 0.08 -0.08 -0.04 7.75 7.69 1umsA12 PHE 180 H -0.11 0.43 0.22 -0.55 8.34 8.32 1umsA12 PHE 180 HA 0.08 -0.01 0.23 -0.75 4.62 4.16 1umsA12 PHE 180 HB2 -0.05 -0.05 0.10 -0.04 3.15 3.10 1umsA12 PHE 180 HB3 -0.44 0.02 -0.09 -0.04 3.06 2.51 1umsA12 PHE 180 HD2 -0.09 -0.06 -0.01 -0.04 7.28 7.08 1umsA12 PHE 180 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 1umsA12 PHE 180 HZ -0.08 0.03 -0.00 -0.04 7.32 7.23 1umsA12 ASP 181 H 0.46 0.09 0.04 -0.55 8.40 8.45 1umsA12 ASP 181 HA 0.25 0.11 0.62 -0.75 4.63 4.86 1umsA12 ASP 181 HB2 0.38 -0.08 0.16 -0.04 2.71 3.12 1umsA12 ASP 181 HB3 0.19 0.06 0.12 -0.04 2.70 3.03 1umsA12 ASP 182 H 0.42 0.13 -0.18 -0.55 8.40 8.22 1umsA12 ASP 182 HA 0.37 -0.06 0.38 -0.75 4.63 4.57 1umsA12 ASP 182 HB2 0.61 -0.15 0.08 -0.04 2.71 3.21 1umsA12 ASP 182 HB3 0.34 0.17 -0.06 -0.04 2.70 3.11 1umsA12 ASP 183 H 0.23 0.26 -0.54 -0.55 8.40 7.81 1umsA12 ASP 183 HA 0.10 0.04 0.37 -0.75 4.63 4.38 1umsA12 ASP 183 HB2 0.12 0.00 0.13 -0.04 2.71 2.92 1umsA12 ASP 183 HB3 0.05 -0.08 -0.09 -0.04 2.70 2.54 1umsA12 GLU 184 H 0.06 0.27 -0.33 -0.55 8.60 8.05 1umsA12 GLU 184 HA -0.30 0.06 0.29 -0.75 4.29 3.59 1umsA12 GLU 184 HB2 -0.75 0.26 0.04 -0.04 2.09 1.60 1umsA12 GLU 184 HB3 -2.06 -0.25 -0.03 -0.04 1.99 -0.39 1umsA12 GLU 184 HG2 -1.77 -0.10 -0.15 -0.04 2.34 0.28 1umsA12 GLU 184 HG3 -0.73 -0.26 -0.11 -0.04 2.34 1.20 1umsA12 GLN 185 H -0.62 0.00 -0.28 -0.55 8.47 7.02 1umsA12 GLN 185 HA 0.00 0.04 0.43 -0.75 4.36 4.08 1umsA12 GLN 185 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 1umsA12 GLN 185 HB3 -0.05 0.21 0.12 -0.04 2.02 2.27 1umsA12 GLN 185 HG2 -0.14 -0.04 -0.19 -0.04 2.40 1.98 1umsA12 GLN 185 HG3 -0.13 -0.07 0.08 -0.04 2.39 2.23 1umsA12 GLN 185 HE21 -0.04 0.13 -0.03 -0.04 6.97 6.98 1umsA12 GLN 185 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1umsA12 TRP 186 H 0.05 0.11 0.00 -0.55 7.97 7.58 1umsA12 TRP 186 HA -0.11 0.06 0.40 -0.75 4.62 4.22 1umsA12 TRP 186 HB2 -0.11 -0.04 0.09 -0.04 3.23 3.12 1umsA12 TRP 186 HB3 -0.15 -0.11 0.18 -0.04 3.23 3.11 1umsA12 TRP 186 HD1 -0.07 0.12 -0.15 -0.04 7.22 7.09 1umsA12 TRP 186 HE1 0.04 0.29 -0.30 -0.04 10.20 10.19 1umsA12 TRP 186 HE3 -0.22 -0.03 -0.41 -0.04 7.59 6.89 1umsA12 TRP 186 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.43 1umsA12 TRP 186 HZ3 -0.15 0.01 -0.56 -0.04 7.13 6.38 1umsA12 TRP 186 HH2 -0.01 0.20 -0.16 -0.04 7.19 7.17 1umsA12 THR 187 H 0.01 0.50 0.52 -0.55 8.28 8.75 1umsA12 THR 187 HA -0.01 0.14 0.51 -0.75 4.39 4.27 1umsA12 THR 187 HB -0.06 0.40 0.02 -0.04 4.32 4.64 1umsA12 THR 187 HG23 -0.16 -0.03 -0.14 -0.04 1.22 0.85 1umsA12 LYS 188 H -0.00 0.30 -0.11 -0.55 8.42 8.06 1umsA12 LYS 188 HA 0.15 -0.07 0.27 -0.75 4.32 3.92 1umsA12 LYS 188 HB2 0.17 0.05 0.15 -0.04 1.87 2.19 1umsA12 LYS 188 HB3 0.03 0.00 0.27 -0.04 1.79 2.05 1umsA12 LYS 188 HG2 0.01 -0.04 -0.39 -0.04 1.46 1.00 1umsA12 LYS 188 HG3 0.03 0.08 0.05 -0.04 1.46 1.58 1umsA12 LYS 188 HD2 0.08 0.06 0.03 -0.04 1.69 1.82 1umsA12 LYS 188 HD3 0.11 -0.06 0.02 -0.04 1.68 1.71 1umsA12 LYS 188 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1umsA12 LYS 188 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1umsA12 ASP 189 H 0.18 0.03 -0.16 -0.55 8.40 7.90 1umsA12 ASP 189 HA 0.01 0.27 0.82 -0.75 4.63 4.98 1umsA12 ASP 189 HB2 0.01 0.19 0.09 -0.04 2.71 2.95 1umsA12 ASP 189 HB3 -0.02 0.10 0.22 -0.04 2.70 2.96 1umsA12 THR 190 H 0.06 0.06 -0.45 -0.55 8.28 7.40 1umsA12 THR 190 HA -0.24 -0.01 0.29 -0.75 4.39 3.67 1umsA12 THR 190 HB -0.22 0.22 0.02 -0.04 4.32 4.29 1umsA12 THR 190 HG23 -0.77 -0.01 0.10 -0.04 1.22 0.49 1umsA12 THR 191 H 0.08 -0.33 -0.76 -0.55 8.28 6.72 1umsA12 THR 191 HA 0.02 -0.10 0.15 -0.75 4.39 3.70 1umsA12 THR 191 HB -0.01 0.00 -0.07 -0.04 4.32 4.20 1umsA12 THR 191 HG23 -0.10 0.01 -0.19 -0.04 1.22 0.91 1umsA12 GLY 192 H 0.19 0.40 -0.02 -0.55 8.43 8.45 1umsA12 GLY 192 HA2 -0.07 0.17 0.32 -0.51 4.01 3.92 1umsA12 GLY 192 HA3 -0.06 0.05 0.33 -0.51 4.01 3.82 1umsA12 THR 193 H -0.29 0.31 0.03 -0.55 8.28 7.78 1umsA12 THR 193 HA -0.10 0.13 0.70 -0.75 4.39 4.37 1umsA12 THR 193 HB -0.58 0.01 -0.05 -0.04 4.32 3.65 1umsA12 THR 193 HG23 -0.37 0.08 -0.32 -0.04 1.22 0.57 1umsA12 ASN 194 H -0.90 0.16 0.14 -0.55 8.53 7.38 1umsA12 ASN 194 HA -0.02 0.23 1.13 -0.75 4.76 5.35 1umsA12 ASN 194 HB2 -1.14 0.11 0.24 -0.04 2.88 2.05 1umsA12 ASN 194 HB3 -0.49 -0.24 0.26 -0.04 2.79 2.27 1umsA12 ASN 194 HD21 0.18 0.00 0.10 -0.04 7.03 7.28 1umsA12 ASN 194 HD22 0.23 0.10 0.06 -0.04 7.74 8.09 1umsA12 LEU 195 H 0.07 0.29 0.19 -0.55 8.37 8.38 1umsA12 LEU 195 HA -1.03 0.04 0.30 -0.75 4.35 2.91 1umsA12 LEU 195 HB2 -0.54 0.02 0.16 -0.04 1.64 1.24 1umsA12 LEU 195 HB3 -0.45 0.07 0.17 -0.04 1.64 1.39 1umsA12 LEU 195 HG -0.80 0.03 0.08 -0.04 1.64 0.90 1umsA12 LEU 195 HD13 -1.71 0.02 0.07 -0.04 0.93 -0.73 1umsA12 LEU 195 HD23 -2.15 -0.00 -0.05 -0.04 0.89 -1.36 1umsA12 PHE 196 H 0.01 0.04 -0.38 -0.55 8.34 7.45 1umsA12 PHE 196 HA -0.09 0.12 0.17 -0.75 4.62 4.06 1umsA12 PHE 196 HB2 -0.04 0.07 0.18 -0.04 3.15 3.31 1umsA12 PHE 196 HB3 -0.01 -0.11 0.12 -0.04 3.06 3.03 1umsA12 PHE 196 HD2 0.06 0.02 0.03 -0.04 7.28 7.35 1umsA12 PHE 196 HE2 0.14 -0.07 0.01 -0.04 7.38 7.42 1umsA12 PHE 196 HZ 0.36 0.00 -0.11 -0.04 7.32 7.53 1umsA12 LEU 197 H -0.22 0.13 0.04 -0.55 8.37 7.77 1umsA12 LEU 197 HA -0.45 0.09 0.39 -0.75 4.35 3.62 1umsA12 LEU 197 HB2 -0.04 -0.03 0.15 -0.04 1.64 1.69 1umsA12 LEU 197 HB3 0.18 -0.02 0.02 -0.04 1.64 1.78 1umsA12 LEU 197 HG -0.11 -0.00 0.02 -0.04 1.64 1.51 1umsA12 LEU 197 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1umsA12 LEU 197 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 1umsA12 VAL 198 H 0.06 0.31 -0.18 -0.55 8.24 7.88 1umsA12 VAL 198 HA 0.14 0.10 0.45 -0.75 4.13 4.06 1umsA12 VAL 198 HB 0.19 0.01 0.10 -0.04 2.12 2.37 1umsA12 VAL 198 HG13 -0.16 0.05 -0.05 -0.04 0.97 0.76 1umsA12 VAL 198 HG23 0.37 0.02 -0.05 -0.04 0.95 1.25 1umsA12 ALA 199 H 0.04 0.11 -0.54 -0.55 8.40 7.46 1umsA12 ALA 199 HA 0.27 -0.00 0.36 -0.75 4.34 4.22 1umsA12 ALA 199 HB3 0.08 0.06 0.15 -0.04 1.41 1.66 1umsA12 ALA 200 H 0.17 0.52 -0.07 -0.55 8.40 8.48 1umsA12 ALA 200 HA 0.37 -0.04 0.48 -0.75 4.34 4.40 1umsA12 ALA 200 HB3 0.12 0.04 0.10 -0.04 1.41 1.63 1umsA12 HIS 201 H 0.18 0.61 -0.05 -0.55 8.41 8.60 1umsA12 HIS 201 HA -0.04 -0.00 0.38 -0.75 4.63 4.21 1umsA12 HIS 201 HB2 -0.04 0.05 0.10 -0.04 3.26 3.34 1umsA12 HIS 201 HB3 -0.01 0.03 0.22 -0.04 3.20 3.39 1umsA12 HIS 201 HD2 -0.21 0.03 0.03 -0.04 6.97 6.77 1umsA12 HIS 201 HE1 0.23 0.01 0.04 -0.04 7.75 7.99 1umsA12 GLU 202 H 0.12 0.49 -0.51 -0.55 8.60 8.16 1umsA12 GLU 202 HA -0.05 0.02 0.51 -0.75 4.29 4.02 1umsA12 GLU 202 HB2 0.03 -0.13 -0.02 -0.04 2.09 1.92 1umsA12 GLU 202 HB3 0.16 0.10 0.11 -0.04 1.99 2.32 1umsA12 GLU 202 HG2 0.01 0.08 -0.34 -0.04 2.34 2.06 1umsA12 GLU 202 HG3 -0.02 0.02 -0.25 -0.04 2.34 2.05 1umsA12 ILE 203 H 0.10 0.54 0.22 -0.55 8.25 8.55 1umsA12 ILE 203 HA -0.15 0.08 0.39 -0.75 4.18 3.75 1umsA12 ILE 203 HB 0.08 -0.00 0.03 -0.04 1.89 1.96 1umsA12 ILE 203 HG12 0.09 -0.03 -0.47 -0.04 1.49 1.04 1umsA12 ILE 203 HG13 -0.25 -0.06 -0.16 -0.04 1.21 0.70 1umsA12 ILE 203 HG23 -1.23 0.01 -0.12 -0.04 0.93 -0.46 1umsA12 ILE 203 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.54 1umsA12 GLY 204 H 0.34 0.66 -0.07 -0.55 8.43 8.82 1umsA12 GLY 204 HA2 0.69 0.05 0.40 -0.51 4.01 4.64 1umsA12 GLY 204 HA3 0.53 0.08 0.15 -0.51 4.01 4.26 1umsA12 HIS 205 H 0.21 0.16 -0.56 -0.55 8.41 7.69 1umsA12 HIS 205 HA 0.34 -0.05 0.61 -0.75 4.63 4.78 1umsA12 HIS 205 HB2 -0.06 0.03 0.22 -0.04 3.26 3.41 1umsA12 HIS 205 HB3 0.15 -0.05 -0.13 -0.04 3.20 3.13 1umsA12 HIS 205 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.81 1umsA12 HIS 205 HE1 -0.85 -0.12 0.07 -0.04 7.75 6.80 1umsA12 SER 206 H 0.14 0.58 -0.35 -0.55 8.46 8.29 1umsA12 SER 206 HA 0.14 -0.01 0.20 -0.75 4.49 4.06 1umsA12 SER 206 HB2 0.04 0.10 0.10 -0.04 3.95 4.15 1umsA12 SER 206 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 1umsA12 LEU 207 H 0.21 0.06 -0.47 -0.55 8.37 7.62 1umsA12 LEU 207 HA 0.16 0.12 0.61 -0.75 4.35 4.48 1umsA12 LEU 207 HB2 0.21 -0.04 0.19 -0.04 1.64 1.95 1umsA12 LEU 207 HB3 0.25 0.15 -0.32 -0.04 1.64 1.68 1umsA12 LEU 207 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 1umsA12 LEU 207 HD13 -0.03 -0.05 -0.29 -0.04 0.93 0.51 1umsA12 LEU 207 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1umsA12 GLY 208 H 0.35 0.34 0.21 -0.55 8.43 8.78 1umsA12 GLY 208 HA2 0.36 0.17 0.77 -0.51 4.01 4.80 1umsA12 GLY 208 HA3 0.59 -0.01 0.16 -0.51 4.01 4.24 1umsA12 LEU 209 H 0.40 0.27 0.21 -0.55 8.37 8.71 1umsA12 LEU 209 HA 0.16 0.28 0.44 -0.75 4.35 4.49 1umsA12 LEU 209 HB2 -0.02 -0.18 0.06 -0.04 1.64 1.46 1umsA12 LEU 209 HB3 0.06 0.23 -0.18 -0.04 1.64 1.71 1umsA12 LEU 209 HG 0.11 0.00 -0.20 -0.04 1.64 1.51 1umsA12 LEU 209 HD13 -0.23 -0.02 -0.04 -0.04 0.93 0.59 1umsA12 LEU 209 HD23 0.22 0.05 -0.19 -0.04 0.89 0.93 1umsA12 PHE 210 H 0.43 0.01 0.07 -0.55 8.34 8.30 1umsA12 PHE 210 HA -0.11 -0.06 0.32 -0.75 4.62 4.01 1umsA12 PHE 210 HB2 0.05 0.14 0.26 -0.04 3.15 3.56 1umsA12 PHE 210 HB3 0.25 -0.04 0.19 -0.04 3.06 3.43 1umsA12 PHE 210 HD2 -0.17 -0.02 0.09 -0.04 7.28 7.14 1umsA12 PHE 210 HE2 0.08 -0.00 -0.01 -0.04 7.38 7.41 1umsA12 PHE 210 HZ 0.27 0.01 -0.00 -0.04 7.32 7.56 1umsA12 HIS 211 H -0.26 -0.01 0.20 -0.55 8.41 7.79 1umsA12 HIS 211 HA -0.02 -0.08 0.45 -0.75 4.63 4.22 1umsA12 HIS 211 HB2 -0.19 0.19 0.07 -0.04 3.26 3.29 1umsA12 HIS 211 HB3 -0.09 0.02 0.05 -0.04 3.20 3.13 1umsA12 HIS 211 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 1umsA12 HIS 211 HE1 -0.42 -0.00 -0.02 -0.04 7.75 7.26 1umsA12 SER 212 H 0.03 0.20 0.19 -0.55 8.46 8.34 1umsA12 SER 212 HA -0.09 0.24 0.54 -0.75 4.49 4.43 1umsA12 SER 212 HB2 -0.17 0.28 -0.43 -0.04 3.95 3.59 1umsA12 SER 212 HB3 -0.05 -0.27 -0.12 -0.04 3.93 3.44 1umsA12 ALA 213 H -0.03 0.22 0.06 -0.55 8.40 8.11 1umsA12 ALA 213 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 1umsA12 ALA 213 HB3 0.01 0.09 -0.00 -0.04 1.41 1.46 1umsA12 ASN 214 H 0.07 0.14 -0.04 -0.55 8.53 8.16 1umsA12 ASN 214 HA 0.02 0.26 0.49 -0.75 4.76 4.78 1umsA12 ASN 214 HB2 0.01 -0.05 -0.09 -0.04 2.88 2.70 1umsA12 ASN 214 HB3 0.01 -0.14 0.10 -0.04 2.79 2.73 1umsA12 ASN 214 HD21 0.01 0.13 0.11 -0.04 7.03 7.24 1umsA12 ASN 214 HD22 0.00 0.10 0.01 -0.04 7.74 7.82 1umsA12 THR 215 H 0.00 0.05 0.11 -0.55 8.28 7.90 1umsA12 THR 215 HA 0.02 0.22 0.75 -0.75 4.39 4.63 1umsA12 THR 215 HB -0.05 0.10 0.06 -0.04 4.32 4.39 1umsA12 THR 215 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1umsA12 GLU 216 H -0.08 0.09 -0.02 -0.55 8.60 8.05 1umsA12 GLU 216 HA -0.50 0.12 0.57 -0.75 4.29 3.73 1umsA12 GLU 216 HB2 -0.25 -0.02 0.03 -0.04 2.09 1.80 1umsA12 GLU 216 HB3 -0.31 0.03 0.12 -0.04 1.99 1.79 1umsA12 GLU 216 HG2 -1.70 -0.04 0.12 -0.04 2.34 0.68 1umsA12 GLU 216 HG3 -0.90 0.19 -0.03 -0.04 2.34 1.56 1umsA12 ALA 217 H 0.09 0.06 -0.14 -0.55 8.40 7.86 1umsA12 ALA 217 HA 0.04 0.31 0.33 -0.75 4.34 4.27 1umsA12 ALA 217 HB3 0.05 -0.02 0.01 -0.04 1.41 1.40 1umsA12 LEU 218 H -0.02 -0.04 0.14 -0.55 8.37 7.90 1umsA12 LEU 218 HA 0.22 0.21 0.47 -0.75 4.35 4.49 1umsA12 LEU 218 HB2 -0.31 -0.23 0.14 -0.04 1.64 1.20 1umsA12 LEU 218 HB3 -0.08 0.09 -0.09 -0.04 1.64 1.53 1umsA12 LEU 218 HG -0.13 0.04 0.00 -0.04 1.64 1.52 1umsA12 LEU 218 HD13 -1.28 0.01 -0.04 -0.04 0.93 -0.43 1umsA12 LEU 218 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.54 1umsA12 MET 219 H 0.05 -0.16 -0.26 -0.55 8.47 7.55 1umsA12 MET 219 HA 0.09 0.23 0.57 -0.75 4.52 4.65 1umsA12 MET 219 HB2 0.03 -0.12 -0.14 -0.04 2.15 1.87 1umsA12 MET 219 HB3 0.05 0.10 0.15 -0.04 2.03 2.30 1umsA12 MET 219 HG2 0.02 -0.16 -0.15 -0.04 2.63 2.30 1umsA12 MET 219 HG3 -0.00 0.12 -0.04 -0.04 2.56 2.59 1umsA12 MET 219 HE3 0.11 0.00 -0.24 -0.04 2.10 1.93 1umsA12 TYR 220 H 0.20 0.03 -0.63 -0.55 8.29 7.34 1umsA12 TYR 220 HA -0.01 0.11 0.44 -0.75 4.56 4.34 1umsA12 TYR 220 HB2 -0.00 -0.35 0.00 -0.04 3.06 2.67 1umsA12 TYR 220 HB3 0.01 0.19 -0.02 -0.04 2.98 3.12 1umsA12 TYR 220 HD2 -0.04 -0.05 -0.12 -0.04 7.15 6.90 1umsA12 TYR 220 HE2 -0.06 0.03 0.06 -0.04 6.85 6.85 1umsA12 PRO 221 HA -0.24 0.04 0.38 -0.51 4.44 4.11 1umsA12 PRO 221 HB2 -0.41 -0.03 -0.00 -0.04 2.28 1.80 1umsA12 PRO 221 HB3 -0.32 0.01 0.03 -0.04 2.02 1.70 1umsA12 PRO 221 HG2 -1.63 0.06 0.06 -0.04 2.03 0.48 1umsA12 PRO 221 HG3 -0.53 0.05 0.11 -0.04 2.03 1.62 1umsA12 PRO 221 HD2 -0.96 0.05 0.22 -0.04 3.68 2.95 1umsA12 PRO 221 HD3 -0.37 0.15 0.24 -0.04 3.65 3.63 1umsA12 LEU 222 H -0.02 0.21 0.08 -0.55 8.37 8.09 1umsA12 LEU 222 HA -0.06 0.16 0.63 -0.75 4.35 4.32 1umsA12 LEU 222 HB2 -0.10 0.21 -0.54 -0.04 1.64 1.16 1umsA12 LEU 222 HB3 -0.08 0.01 -0.13 -0.04 1.64 1.40 1umsA12 LEU 222 HG -0.07 0.14 0.02 -0.04 1.64 1.69 1umsA12 LEU 222 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.84 1umsA12 LEU 222 HD23 -0.02 0.04 0.08 -0.04 0.89 0.95 1umsA12 TYR 223 H -0.08 0.24 0.08 -0.55 8.29 7.98 1umsA12 TYR 223 HA -0.05 0.06 0.45 -0.75 4.56 4.27 1umsA12 TYR 223 HB2 -0.02 0.01 0.10 -0.04 3.06 3.11 1umsA12 TYR 223 HB3 -0.03 0.13 0.10 -0.04 2.98 3.14 1umsA12 TYR 223 HD2 -0.06 0.05 -0.14 -0.04 7.15 6.96 1umsA12 TYR 223 HE2 -0.07 -0.11 -0.08 -0.04 6.85 6.55 1umsA12 HIS 224 H -0.19 0.23 -1.18 -0.55 8.41 6.73 1umsA12 HIS 224 HA -0.29 0.29 0.62 -0.75 4.63 4.50 1umsA12 HIS 224 HB2 -0.17 -0.03 -0.02 -0.04 3.26 3.00 1umsA12 HIS 224 HB3 -0.12 -0.07 0.04 -0.04 3.20 3.01 1umsA12 HIS 224 HD2 -0.08 -0.03 0.04 -0.04 6.97 6.85 1umsA12 HIS 224 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1umsA12 SER 225 H -0.38 0.04 -0.56 -0.55 8.46 7.00 1umsA12 SER 225 HA -0.14 0.07 0.36 -0.75 4.49 4.03 1umsA12 SER 225 HB2 -0.24 -0.05 -0.03 -0.04 3.95 3.60 1umsA12 SER 225 HB3 -0.27 -0.13 0.05 -0.04 3.93 3.54 1umsA12 LEU 226 H -0.07 0.15 0.19 -0.55 8.37 8.09 1umsA12 LEU 226 HA -0.12 0.09 0.41 -0.75 4.35 3.98 1umsA12 LEU 226 HB2 -0.36 0.03 0.01 -0.04 1.64 1.28 1umsA12 LEU 226 HB3 -0.38 0.02 0.11 -0.04 1.64 1.34 1umsA12 LEU 226 HG -0.40 -0.22 -0.06 -0.04 1.64 0.92 1umsA12 LEU 226 HD13 -0.09 -0.04 -0.24 -0.04 0.93 0.52 1umsA12 LEU 226 HD23 0.10 0.01 -0.02 -0.04 0.89 0.95 1umsA12 THR 227 H -0.31 -0.10 -0.70 -0.55 8.28 6.63 1umsA12 THR 227 HA -0.15 0.20 0.62 -0.75 4.39 4.31 1umsA12 THR 227 HB -0.28 0.13 -0.26 -0.04 4.32 3.87 1umsA12 THR 227 HG23 -1.15 -0.01 -0.18 -0.04 1.22 -0.16 1umsA12 ASP 228 H -0.16 0.33 0.12 -0.55 8.40 8.15 1umsA12 ASP 228 HA 0.09 0.03 0.35 -0.75 4.63 4.34 1umsA12 ASP 228 HB2 0.01 0.24 0.01 -0.04 2.71 2.92 1umsA12 ASP 228 HB3 0.00 0.00 -0.14 -0.04 2.70 2.52 1umsA12 LEU 229 H 0.18 0.20 0.04 -0.55 8.37 8.24 1umsA12 LEU 229 HA 0.19 0.02 0.52 -0.75 4.35 4.32 1umsA12 LEU 229 HB2 -0.26 -0.08 0.05 -0.04 1.64 1.31 1umsA12 LEU 229 HB3 -0.26 0.08 0.15 -0.04 1.64 1.57 1umsA12 LEU 229 HG -0.30 -0.12 -0.73 -0.04 1.64 0.45 1umsA12 LEU 229 HD13 0.01 -0.06 -0.01 -0.04 0.93 0.83 1umsA12 LEU 229 HD23 0.38 0.01 0.03 -0.04 0.89 1.26 1umsA12 THR 230 H 0.06 0.30 -0.39 -0.55 8.28 7.70 1umsA12 THR 230 HA 0.02 0.22 0.72 -0.75 4.39 4.59 1umsA12 THR 230 HB 0.01 0.00 -0.07 -0.04 4.32 4.22 1umsA12 THR 230 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.05 1umsA12 ARG 231 H 0.06 -0.02 0.05 -0.55 8.46 8.00 1umsA12 ARG 231 HA 0.07 0.12 0.28 -0.75 4.34 4.05 1umsA12 ARG 231 HB2 0.04 -0.00 0.14 -0.04 1.90 2.04 1umsA12 ARG 231 HB3 0.03 0.20 0.14 -0.04 1.80 2.14 1umsA12 ARG 231 HG2 0.02 -0.08 -0.32 -0.04 1.67 1.25 1umsA12 ARG 231 HG3 0.02 -0.03 0.08 -0.04 1.67 1.69 1umsA12 ARG 231 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1umsA12 ARG 231 HD3 0.01 0.06 -0.04 -0.04 3.22 3.22 1umsA12 PHE 232 H 0.20 0.13 0.02 -0.55 8.34 8.14 1umsA12 PHE 232 HA 0.00 0.11 0.58 -0.75 4.62 4.56 1umsA12 PHE 232 HB2 0.12 -0.05 -0.14 -0.04 3.15 3.04 1umsA12 PHE 232 HB3 0.03 0.00 0.11 -0.04 3.06 3.17 1umsA12 PHE 232 HD2 0.14 0.11 -0.44 -0.04 7.28 7.05 1umsA12 PHE 232 HE2 -0.08 0.02 -0.25 -0.04 7.38 7.03 1umsA12 PHE 232 HZ -0.03 0.13 -0.05 -0.04 7.32 7.32 1umsA12 ARG 233 H 0.14 0.55 0.05 -0.55 8.46 8.65 1umsA12 ARG 233 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1umsA12 ARG 233 HB2 0.05 0.00 0.20 -0.04 1.90 2.11 1umsA12 ARG 233 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1umsA12 ARG 233 HG2 0.02 0.02 -0.00 -0.04 1.67 1.68 1umsA12 ARG 233 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.58 1umsA12 ARG 233 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 1umsA12 ARG 233 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1umsA12 LEU 234 H -0.16 0.18 0.18 -0.55 8.37 8.01 1umsA12 LEU 234 HA -0.37 0.02 0.16 -0.75 4.35 3.40 1umsA12 LEU 234 HB2 -0.33 0.09 -0.05 -0.04 1.64 1.30 1umsA12 LEU 234 HB3 -0.47 -0.24 0.11 -0.04 1.64 1.01 1umsA12 LEU 234 HG -0.99 -0.00 0.01 -0.04 1.64 0.61 1umsA12 LEU 234 HD13 -0.47 0.02 -0.03 -0.04 0.93 0.41 1umsA12 LEU 234 HD23 -1.82 -0.01 -0.03 -0.04 0.89 -1.01 1umsA12 SER 235 H -0.19 0.14 0.14 -0.55 8.46 8.00 1umsA12 SER 235 HA -0.02 -0.04 0.61 -0.75 4.49 4.29 1umsA12 SER 235 HB2 -0.05 -0.10 0.17 -0.04 3.95 3.93 1umsA12 SER 235 HB3 -0.08 0.19 0.08 -0.04 3.93 4.08 1umsA12 GLN 236 H -0.02 0.14 0.26 -0.55 8.47 8.30 1umsA12 GLN 236 HA -0.02 0.21 0.40 -0.75 4.36 4.20 1umsA12 GLN 236 HB2 -0.01 0.13 0.12 -0.04 2.15 2.36 1umsA12 GLN 236 HB3 -0.01 -0.13 0.12 -0.04 2.02 1.96 1umsA12 GLN 236 HG2 -0.00 0.03 -0.08 -0.04 2.40 2.31 1umsA12 GLN 236 HG3 -0.00 0.08 0.05 -0.04 2.39 2.47 1umsA12 GLN 236 HE21 -0.00 0.05 0.02 -0.04 6.97 6.99 1umsA12 GLN 236 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1umsA12 ASP 237 H -0.02 -0.11 -0.16 -0.55 8.40 7.56 1umsA12 ASP 237 HA 0.00 0.25 0.46 -0.75 4.63 4.59 1umsA12 ASP 237 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 1umsA12 ASP 237 HB3 -0.03 -0.22 -0.02 -0.04 2.70 2.39 1umsA12 ASP 238 H -0.05 -0.16 -0.24 -0.55 8.40 7.41 1umsA12 ASP 238 HA 0.05 0.34 0.69 -0.75 4.63 4.96 1umsA12 ASP 238 HB2 -0.13 -0.24 0.02 -0.04 2.71 2.32 1umsA12 ASP 238 HB3 -0.09 0.02 0.17 -0.04 2.70 2.76 1umsA12 ILE 239 H -0.01 -0.09 -0.85 -0.55 8.25 6.74 1umsA12 ILE 239 HA -0.02 0.03 0.60 -0.75 4.18 4.04 1umsA12 ILE 239 HB -0.03 -0.16 0.28 -0.04 1.89 1.94 1umsA12 ILE 239 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 1umsA12 ILE 239 HG13 -0.11 -0.05 -0.09 -0.04 1.21 0.92 1umsA12 ILE 239 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 1umsA12 ILE 239 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.52 1umsA12 ASN 240 H 0.02 0.14 -0.47 -0.55 8.53 7.67 1umsA12 ASN 240 HA -0.03 0.07 0.31 -0.75 4.76 4.35 1umsA12 ASN 240 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1umsA12 ASN 240 HB3 0.08 0.17 -0.04 -0.04 2.79 2.96 1umsA12 ASN 240 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.97 1umsA12 ASN 240 HD22 -0.06 0.00 0.03 -0.04 7.74 7.67 1umsA12 GLY 241 H 0.16 0.11 -1.20 -0.55 8.43 6.95 1umsA12 GLY 241 HA2 0.25 0.13 0.62 -0.51 4.01 4.49 1umsA12 GLY 241 HA3 0.42 0.20 0.24 -0.51 4.01 4.36 1umsA12 ILE 242 H 0.09 0.18 0.19 -0.55 8.25 8.17 1umsA12 ILE 242 HA 0.19 -0.02 0.58 -0.75 4.18 4.18 1umsA12 ILE 242 HB -0.01 0.01 0.29 -0.04 1.89 2.14 1umsA12 ILE 242 HG12 -0.17 -0.07 0.02 -0.04 1.49 1.23 1umsA12 ILE 242 HG13 0.27 -0.01 0.10 -0.04 1.21 1.54 1umsA12 ILE 242 HG23 0.03 0.00 -0.26 -0.04 0.93 0.66 1umsA12 ILE 242 HD13 0.20 0.02 -0.04 -0.04 0.88 1.02 1umsA12 GLN 243 H -0.18 0.45 -0.43 -0.55 8.47 7.76 1umsA12 GLN 243 HA -2.16 0.12 0.43 -0.75 4.36 1.99 1umsA12 GLN 243 HB2 -0.76 0.02 0.08 -0.04 2.15 1.45 1umsA12 GLN 243 HB3 -0.54 -0.02 -0.02 -0.04 2.02 1.39 1umsA12 GLN 243 HG2 -0.13 -0.09 -0.07 -0.04 2.40 2.07 1umsA12 GLN 243 HG3 -0.15 0.01 -0.38 -0.04 2.39 1.83 1umsA12 GLN 243 HE21 -0.09 0.21 -0.24 -0.04 6.97 6.82 1umsA12 GLN 243 HE22 -0.07 -0.08 -0.07 -0.04 7.69 7.43 1umsA12 SER 244 H -0.07 0.07 -1.03 -0.55 8.46 6.88 1umsA12 SER 244 HA 0.05 0.19 0.80 -0.75 4.49 4.79 1umsA12 SER 244 HB2 0.17 -0.01 0.22 -0.04 3.95 4.29 1umsA12 SER 244 HB3 0.16 -0.11 0.19 -0.04 3.93 4.13 1umsA12 LEU 245 H 0.10 0.26 0.19 -0.55 8.37 8.37 1umsA12 LEU 245 HA 0.10 0.06 0.57 -0.75 4.35 4.32 1umsA12 LEU 245 HB2 0.14 -0.03 0.19 -0.04 1.64 1.90 1umsA12 LEU 245 HB3 0.11 0.00 0.15 -0.04 1.64 1.87 1umsA12 LEU 245 HG 0.17 0.07 0.40 -0.04 1.64 2.24 1umsA12 LEU 245 HD13 0.42 -0.03 0.08 -0.04 0.93 1.36 1umsA12 LEU 245 HD23 0.21 0.03 0.13 -0.04 0.89 1.22 1umsA12 TYR 246 H 0.18 0.35 0.09 -0.55 8.29 8.36 1umsA12 TYR 246 HA 0.04 -0.05 0.34 -0.75 4.56 4.13 1umsA12 TYR 246 HB2 0.09 0.04 0.32 -0.04 3.06 3.47 1umsA12 TYR 246 HB3 0.08 -0.19 -0.01 -0.04 2.98 2.82 1umsA12 TYR 246 HD2 0.06 0.16 -0.24 -0.04 7.15 7.09 1umsA12 TYR 246 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 1umsA12 GLY 247 H 0.17 0.41 -1.31 -0.55 8.43 7.15 1umsA12 GLY 247 HA2 0.17 -0.03 0.32 -0.51 4.01 3.96 1umsA12 GLY 247 HA3 0.11 0.08 0.29 -0.51 4.01 3.98 1umsA12 PRO 248 HA 0.04 0.06 0.16 -0.51 4.44 4.19 1umsA12 PRO 248 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 1umsA12 PRO 248 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 1umsA12 PRO 248 HG2 0.05 -0.12 0.02 -0.04 2.03 1.94 1umsA12 PRO 248 HG3 0.06 0.02 0.01 -0.04 2.03 2.07 1umsA12 PRO 248 HD2 0.07 0.07 -0.19 -0.04 3.68 3.59 1umsA12 PRO 248 HD3 0.09 0.32 0.04 -0.04 3.65 4.06