============================================================================= 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 -11.986 -4.603 6.801 -99.200 -91.000 PHE 4 1.000 -16.437 -5.703 4.839 -99.200 -91.000 TRP 10 1.040 -10.857 -1.747 -6.220 -99.200 -91.000 TRP6 10 1.020 -10.624 0.608 -6.603 -99.200 -91.000 HIS 14 0.900 -9.136 -9.157 -14.655 -99.200 -91.000 TYR 17 0.840 1.939 -2.674 -9.037 -99.200 -91.000 TYR 22 0.840 8.405 4.857 -10.842 -99.200 -91.000 TRP 42 1.040 -0.388 -6.211 -0.192 -99.200 -91.000 TRP6 42 1.020 1.095 -7.230 1.383 -99.200 -91.000 PHE 50 1.000 -4.157 -6.324 -5.610 -99.200 -91.000 TYR 54 0.840 -2.875 -7.384 -16.145 -99.200 -91.000 PHE 64 1.000 6.400 7.289 -5.477 -99.200 -91.000 HIS 69 0.900 1.615 16.778 -2.187 -99.200 -91.000 PHE 72 1.000 -6.774 11.503 5.035 -99.200 -91.000 TYR 73 0.840 -3.666 13.456 9.376 -99.200 -91.000 PHE 75 1.000 2.587 17.422 7.807 -99.200 -91.000 HIS 84 0.900 0.732 13.482 2.550 -99.200 -91.000 TYR 86 0.840 -6.579 11.645 -0.278 -99.200 -91.000 HIS 97 0.900 -1.051 12.274 -2.242 -99.200 -91.000 PHE 98 1.000 2.853 5.000 -1.214 -99.200 -91.000 TRP 104 1.040 10.772 6.853 -0.088 -99.200 -91.000 TRP6 104 1.020 9.476 6.146 1.762 -99.200 -91.000 PHE 114 1.000 7.176 -4.554 1.304 -99.200 -91.000 HIS 119 0.900 -1.231 2.735 6.472 -99.200 -91.000 HIS 123 0.900 -5.597 3.485 5.782 -99.200 -91.000 PHE 128 1.000 -9.712 2.713 7.436 -99.200 -91.000 HIS 129 0.900 -6.898 3.159 10.341 -99.200 -91.000 TYR 138 0.840 3.727 -4.135 13.833 -99.200 -91.000 TYR 141 0.840 7.821 1.889 6.696 -99.200 -91.000 HIS 142 0.900 10.979 -4.576 14.005 -99.200 -91.000 PHE 150 1.000 3.643 -8.121 5.179 -99.200 -91.000 TYR 164 0.840 -12.463 -15.046 -1.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA4 PHE 83 HA -0.09 -0.09 0.16 -0.75 4.62 3.84 1umsA4 PHE 83 HB2 -0.14 -0.07 0.04 -0.04 3.15 2.95 1umsA4 PHE 83 HB3 -0.51 0.01 -0.04 -0.04 3.06 2.49 1umsA4 PHE 83 HD2 -1.11 0.07 -0.09 -0.04 7.28 6.11 1umsA4 PHE 83 HE2 -0.18 0.03 -0.09 -0.04 7.38 7.11 1umsA4 PHE 83 HZ -0.09 -0.15 -0.22 -0.04 7.32 6.81 1umsA4 ARG 84 H -0.82 0.06 0.09 -0.55 8.46 7.24 1umsA4 ARG 84 HA -0.36 0.12 0.58 -0.75 4.34 3.92 1umsA4 ARG 84 HB2 -0.66 -0.05 0.36 -0.04 1.90 1.51 1umsA4 ARG 84 HB3 -0.46 0.06 0.24 -0.04 1.80 1.61 1umsA4 ARG 84 HG2 -1.27 -0.04 -0.01 -0.04 1.67 0.30 1umsA4 ARG 84 HG3 -1.10 -0.02 0.04 -0.04 1.67 0.55 1umsA4 ARG 84 HD2 -0.45 0.07 0.08 -0.04 3.22 2.88 1umsA4 ARG 84 HD3 -0.48 0.07 -0.04 -0.04 3.22 2.72 1umsA4 THR 85 H -0.60 0.01 0.35 -0.55 8.28 7.49 1umsA4 THR 85 HA -0.10 0.11 0.37 -0.75 4.39 4.01 1umsA4 THR 85 HB -0.14 0.05 -0.17 -0.04 4.32 4.02 1umsA4 THR 85 HG23 -0.09 -0.01 -0.38 -0.04 1.22 0.70 1umsA4 PHE 86 H 0.16 0.11 0.11 -0.55 8.34 8.16 1umsA4 PHE 86 HA 0.05 -0.00 0.22 -0.75 4.62 4.14 1umsA4 PHE 86 HB2 0.09 -0.07 0.13 -0.04 3.15 3.26 1umsA4 PHE 86 HB3 0.26 0.01 0.39 -0.04 3.06 3.68 1umsA4 PHE 86 HD2 0.07 -0.05 -0.21 -0.04 7.28 7.05 1umsA4 PHE 86 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1umsA4 PHE 86 HZ 0.11 -0.03 -0.04 -0.04 7.32 7.32 1umsA4 PRO 87 HA 0.05 0.11 0.16 -0.51 4.44 4.26 1umsA4 PRO 87 HB2 -0.06 0.04 0.01 -0.04 2.28 2.23 1umsA4 PRO 87 HB3 -0.07 0.02 0.07 -0.04 2.02 2.01 1umsA4 PRO 87 HG2 -0.26 0.05 0.03 -0.04 2.03 1.81 1umsA4 PRO 87 HG3 -0.39 0.03 0.04 -0.04 2.03 1.66 1umsA4 PRO 87 HD2 -0.76 0.15 0.09 -0.04 3.68 3.12 1umsA4 PRO 87 HD3 -0.62 0.12 0.15 -0.04 3.65 3.26 1umsA4 GLY 88 H 0.05 0.20 0.15 -0.55 8.43 8.28 1umsA4 GLY 88 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1umsA4 GLY 88 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10 1umsA4 ILE 89 H 0.06 0.12 -0.59 -0.55 8.25 7.29 1umsA4 ILE 89 HA 0.07 -0.02 0.27 -0.75 4.18 3.75 1umsA4 ILE 89 HB 0.07 0.13 0.03 -0.04 1.89 2.08 1umsA4 ILE 89 HG12 0.13 0.01 0.15 -0.04 1.49 1.74 1umsA4 ILE 89 HG13 0.08 -0.20 -0.40 -0.04 1.21 0.65 1umsA4 ILE 89 HG23 0.15 -0.01 -0.08 -0.04 0.93 0.95 1umsA4 ILE 89 HD13 0.10 -0.05 -0.03 -0.04 0.88 0.85 1umsA4 PRO 90 HA -0.08 0.03 0.26 -0.51 4.44 4.14 1umsA4 PRO 90 HB2 -0.17 -0.16 0.11 -0.04 2.28 2.02 1umsA4 PRO 90 HB3 -0.11 0.06 0.05 -0.04 2.02 1.98 1umsA4 PRO 90 HG2 0.11 0.03 0.05 -0.04 2.03 2.19 1umsA4 PRO 90 HG3 0.03 0.11 -0.01 -0.04 2.03 2.11 1umsA4 PRO 90 HD2 0.04 -0.14 0.10 -0.04 3.68 3.64 1umsA4 PRO 90 HD3 0.05 0.27 -0.35 -0.04 3.65 3.58 1umsA4 LYS 91 H -0.41 -0.02 -0.01 -0.55 8.42 7.42 1umsA4 LYS 91 HA -0.50 0.09 0.64 -0.75 4.32 3.79 1umsA4 LYS 91 HB2 -1.46 -0.03 0.01 -0.04 1.87 0.34 1umsA4 LYS 91 HB3 -2.52 -0.05 0.02 -0.04 1.79 -0.80 1umsA4 LYS 91 HG2 -0.46 0.00 -0.09 -0.04 1.46 0.86 1umsA4 LYS 91 HG3 -0.64 -0.06 -0.35 -0.04 1.46 0.37 1umsA4 LYS 91 HD2 -0.50 -0.09 -0.06 -0.04 1.69 1.00 1umsA4 LYS 91 HD3 -0.40 0.03 0.02 -0.04 1.68 1.29 1umsA4 LYS 91 HE2 -0.21 0.01 -0.05 -0.04 2.99 2.71 1umsA4 LYS 91 HE3 -0.22 0.25 -0.01 -0.04 2.99 2.97 1umsA4 TRP 92 H -0.18 -0.01 0.13 -0.55 7.97 7.36 1umsA4 TRP 92 HA -0.01 -0.05 0.34 -0.75 4.62 4.15 1umsA4 TRP 92 HB2 0.01 0.17 0.09 -0.04 3.23 3.46 1umsA4 TRP 92 HB3 -0.00 -0.09 0.13 -0.04 3.23 3.23 1umsA4 TRP 92 HD1 0.06 0.03 -0.13 -0.04 7.22 7.14 1umsA4 TRP 92 HE1 0.03 -0.07 -0.06 -0.04 10.20 10.06 1umsA4 TRP 92 HE3 -0.01 0.00 0.08 -0.04 7.59 7.63 1umsA4 TRP 92 HZ2 -0.04 0.15 0.06 -0.04 7.44 7.57 1umsA4 TRP 92 HZ3 -0.02 -0.04 0.06 -0.04 7.13 7.08 1umsA4 TRP 92 HH2 -0.05 -0.17 0.07 -0.04 7.19 7.00 1umsA4 ARG 93 H 0.21 -0.13 0.18 -0.55 8.46 8.17 1umsA4 ARG 93 HA 0.08 0.29 0.54 -0.75 4.34 4.49 1umsA4 ARG 93 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1umsA4 ARG 93 HB3 0.06 0.19 -0.15 -0.04 1.80 1.85 1umsA4 ARG 93 HG2 0.08 -0.13 -0.02 -0.04 1.67 1.56 1umsA4 ARG 93 HG3 0.03 -0.00 -0.10 -0.04 1.67 1.56 1umsA4 ARG 93 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1umsA4 ARG 93 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 1umsA4 LYS 94 H 0.02 -0.08 0.16 -0.55 8.42 7.97 1umsA4 LYS 94 HA -0.13 0.08 0.42 -0.75 4.32 3.93 1umsA4 LYS 94 HB2 -0.25 -0.05 0.02 -0.04 1.87 1.55 1umsA4 LYS 94 HB3 -1.09 0.10 -0.03 -0.04 1.79 0.72 1umsA4 LYS 94 HG2 -0.15 0.02 0.03 -0.04 1.46 1.33 1umsA4 LYS 94 HG3 -0.06 -0.08 0.08 -0.04 1.46 1.36 1umsA4 LYS 94 HD2 -0.19 0.12 0.03 -0.04 1.69 1.61 1umsA4 LYS 94 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1umsA4 LYS 94 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.89 1umsA4 LYS 94 HE3 -0.13 0.01 0.01 -0.04 2.99 2.84 1umsA4 THR 95 H 0.01 0.18 0.04 -0.55 8.28 7.96 1umsA4 THR 95 HA -0.01 0.14 0.67 -0.75 4.39 4.43 1umsA4 THR 95 HB 0.10 0.05 0.12 -0.04 4.32 4.54 1umsA4 THR 95 HG23 0.04 0.02 -0.29 -0.04 1.22 0.95 1umsA4 HIS 96 H -0.22 0.20 -0.90 -0.55 8.41 6.95 1umsA4 HIS 96 HA -0.16 0.04 0.55 -0.75 4.63 4.31 1umsA4 HIS 96 HB2 0.05 0.06 0.12 -0.04 3.26 3.45 1umsA4 HIS 96 HB3 0.00 0.17 0.11 -0.04 3.20 3.44 1umsA4 HIS 96 HD2 0.02 0.03 -0.28 -0.04 6.97 6.69 1umsA4 HIS 96 HE1 0.06 0.00 0.00 -0.04 7.75 7.77 1umsA4 LEU 97 H -0.25 -0.02 -0.12 -0.55 8.37 7.43 1umsA4 LEU 97 HA -0.13 0.22 0.69 -0.75 4.35 4.37 1umsA4 LEU 97 HB2 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1umsA4 LEU 97 HB3 -0.10 -0.06 0.08 -0.04 1.64 1.53 1umsA4 LEU 97 HG -0.15 -0.04 -0.28 -0.04 1.64 1.13 1umsA4 LEU 97 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1umsA4 LEU 97 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.53 1umsA4 THR 98 H -0.13 0.17 0.14 -0.55 8.28 7.92 1umsA4 THR 98 HA -0.05 0.17 1.03 -0.75 4.39 4.79 1umsA4 THR 98 HB -0.10 0.05 -0.04 -0.04 4.32 4.19 1umsA4 THR 98 HG23 -0.14 -0.02 -0.13 -0.04 1.22 0.89 1umsA4 TYR 99 H -0.20 0.45 0.11 -0.55 8.29 8.10 1umsA4 TYR 99 HA -0.17 0.34 0.90 -0.75 4.56 4.88 1umsA4 TYR 99 HB2 -0.15 0.06 0.08 -0.04 3.06 3.02 1umsA4 TYR 99 HB3 -0.18 -0.00 -0.08 -0.04 2.98 2.68 1umsA4 TYR 99 HD2 -0.06 -0.03 -0.24 -0.04 7.15 6.78 1umsA4 TYR 99 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.76 1umsA4 ARG 100 H -0.00 0.47 0.26 -0.55 8.46 8.63 1umsA4 ARG 100 HA -0.13 0.05 0.82 -0.75 4.34 4.32 1umsA4 ARG 100 HB2 -0.13 0.08 -0.22 -0.04 1.90 1.59 1umsA4 ARG 100 HB3 -0.11 -0.02 0.01 -0.04 1.80 1.64 1umsA4 ARG 100 HG2 -0.11 -0.05 -0.21 -0.04 1.67 1.26 1umsA4 ARG 100 HG3 -0.11 0.08 -0.09 -0.04 1.67 1.51 1umsA4 ARG 100 HD2 -0.08 0.03 -0.05 -0.04 3.22 3.09 1umsA4 ARG 100 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.08 1umsA4 ILE 101 H -0.06 0.18 0.10 -0.55 8.25 7.92 1umsA4 ILE 101 HA -0.05 0.13 0.80 -0.75 4.18 4.31 1umsA4 ILE 101 HB -0.67 0.12 0.18 -0.04 1.89 1.48 1umsA4 ILE 101 HG12 0.11 -0.02 0.12 -0.04 1.49 1.66 1umsA4 ILE 101 HG13 0.20 -0.02 0.07 -0.04 1.21 1.42 1umsA4 ILE 101 HG23 -0.19 0.01 -0.07 -0.04 0.93 0.64 1umsA4 ILE 101 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.96 1umsA4 VAL 102 H -0.11 0.79 0.42 -0.55 8.24 8.79 1umsA4 VAL 102 HA -0.13 0.03 0.39 -0.75 4.13 3.67 1umsA4 VAL 102 HB -0.10 -0.12 0.22 -0.04 2.12 2.08 1umsA4 VAL 102 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 1umsA4 VAL 102 HG23 -0.13 0.03 0.01 -0.04 0.95 0.82 1umsA4 ASN 103 H 0.04 -0.01 0.14 -0.55 8.53 8.16 1umsA4 ASN 103 HA -0.08 0.24 0.67 -0.75 4.76 4.84 1umsA4 ASN 103 HB2 0.30 -0.27 0.21 -0.04 2.88 3.08 1umsA4 ASN 103 HB3 0.12 0.04 0.17 -0.04 2.79 3.08 1umsA4 ASN 103 HD21 0.03 0.07 0.04 -0.04 7.03 7.12 1umsA4 ASN 103 HD22 0.02 0.03 -0.02 -0.04 7.74 7.72 1umsA4 TYR 104 H -0.03 0.16 -0.06 -0.55 8.29 7.80 1umsA4 TYR 104 HA -1.32 -0.02 0.41 -0.75 4.56 2.87 1umsA4 TYR 104 HB2 -0.17 0.01 -0.03 -0.04 3.06 2.83 1umsA4 TYR 104 HB3 -0.25 -0.05 0.01 -0.04 2.98 2.65 1umsA4 TYR 104 HD2 -0.28 -0.07 -0.04 -0.04 7.15 6.72 1umsA4 TYR 104 HE2 -0.10 -0.05 -0.01 -0.04 6.85 6.65 1umsA4 THR 105 H -0.16 0.07 0.11 -0.55 8.28 7.74 1umsA4 THR 105 HA 0.20 0.20 0.63 -0.75 4.39 4.66 1umsA4 THR 105 HB 0.54 -0.11 0.14 -0.04 4.32 4.85 1umsA4 THR 105 HG23 0.66 -0.03 -0.04 -0.04 1.22 1.76 1umsA4 PRO 106 HA 0.06 0.08 0.37 -0.51 4.44 4.43 1umsA4 PRO 106 HB2 0.05 0.04 0.20 -0.04 2.28 2.52 1umsA4 PRO 106 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1umsA4 PRO 106 HG2 0.07 0.07 0.05 -0.04 2.03 2.18 1umsA4 PRO 106 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 1umsA4 PRO 106 HD2 0.13 0.09 0.19 -0.04 3.68 4.04 1umsA4 PRO 106 HD3 0.10 0.20 0.28 -0.04 3.65 4.19 1umsA4 ASP 107 H 0.21 0.33 -0.58 -0.55 8.40 7.82 1umsA4 ASP 107 HA 0.10 0.19 0.69 -0.75 4.63 4.86 1umsA4 ASP 107 HB2 0.48 -0.15 0.11 -0.04 2.71 3.11 1umsA4 ASP 107 HB3 0.12 -0.05 0.02 -0.04 2.70 2.76 1umsA4 LEU 108 H 0.29 -0.07 0.04 -0.55 8.37 8.09 1umsA4 LEU 108 HA 0.10 0.24 0.62 -0.75 4.35 4.55 1umsA4 LEU 108 HB2 0.15 -0.08 -0.07 -0.04 1.64 1.60 1umsA4 LEU 108 HB3 0.10 0.04 0.08 -0.04 1.64 1.82 1umsA4 LEU 108 HG 0.30 -0.12 -0.14 -0.04 1.64 1.64 1umsA4 LEU 108 HD13 0.22 -0.03 -0.12 -0.04 0.93 0.96 1umsA4 LEU 108 HD23 0.11 0.02 -0.16 -0.04 0.89 0.82 1umsA4 PRO 109 HA -0.02 0.16 0.53 -0.51 4.44 4.60 1umsA4 PRO 109 HB2 -0.02 -0.17 0.06 -0.04 2.28 2.11 1umsA4 PRO 109 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 1umsA4 PRO 109 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1umsA4 PRO 109 HG3 0.00 0.14 0.06 -0.04 2.03 2.19 1umsA4 PRO 109 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1umsA4 PRO 109 HD3 0.04 0.25 0.13 -0.04 3.65 4.03 1umsA4 LYS 110 H -0.11 0.28 0.16 -0.55 8.42 8.19 1umsA4 LYS 110 HA -0.18 0.12 0.40 -0.75 4.32 3.90 1umsA4 LYS 110 HB2 -1.16 0.09 0.00 -0.04 1.87 0.76 1umsA4 LYS 110 HB3 -0.26 0.13 0.09 -0.04 1.79 1.71 1umsA4 LYS 110 HG2 -0.20 -0.06 0.13 -0.04 1.46 1.29 1umsA4 LYS 110 HG3 -0.40 0.03 -0.02 -0.04 1.46 1.03 1umsA4 LYS 110 HD2 -0.38 0.06 -0.02 -0.04 1.69 1.32 1umsA4 LYS 110 HD3 -0.17 0.05 0.02 -0.04 1.68 1.54 1umsA4 LYS 110 HE2 -0.11 0.06 0.01 -0.04 2.99 2.91 1umsA4 LYS 110 HE3 -0.12 -0.02 0.02 -0.04 2.99 2.84 1umsA4 ASP 111 H -0.21 0.14 -0.17 -0.55 8.40 7.62 1umsA4 ASP 111 HA -0.15 0.13 0.42 -0.75 4.63 4.27 1umsA4 ASP 111 HB2 -0.13 0.05 0.07 -0.04 2.71 2.66 1umsA4 ASP 111 HB3 -0.07 0.00 -0.03 -0.04 2.70 2.56 1umsA4 ALA 112 H -0.04 0.31 -0.53 -0.55 8.40 7.59 1umsA4 ALA 112 HA 0.01 0.15 0.51 -0.75 4.34 4.26 1umsA4 ALA 112 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1umsA4 VAL 113 H -0.01 0.47 -0.18 -0.55 8.24 7.97 1umsA4 VAL 113 HA 0.01 -0.06 0.57 -0.75 4.13 3.90 1umsA4 VAL 113 HB -0.02 0.19 0.15 -0.04 2.12 2.40 1umsA4 VAL 113 HG13 -0.09 -0.00 -0.01 -0.04 0.97 0.83 1umsA4 VAL 113 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1umsA4 ASP 114 H -0.00 0.37 -0.15 -0.55 8.40 8.08 1umsA4 ASP 114 HA 0.14 0.03 0.48 -0.75 4.63 4.54 1umsA4 ASP 114 HB2 0.10 0.12 0.12 -0.04 2.71 3.01 1umsA4 ASP 114 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 1umsA4 SER 115 H -0.00 0.34 -0.43 -0.55 8.46 7.82 1umsA4 SER 115 HA -0.03 0.03 0.26 -0.75 4.49 3.99 1umsA4 SER 115 HB2 0.00 0.12 0.12 -0.04 3.95 4.16 1umsA4 SER 115 HB3 0.02 0.04 0.10 -0.04 3.93 4.04 1umsA4 ALA 116 H -0.03 0.14 -0.61 -0.55 8.40 7.35 1umsA4 ALA 116 HA -0.05 0.06 0.43 -0.75 4.34 4.03 1umsA4 ALA 116 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.35 1umsA4 VAL 117 H -0.16 0.39 -0.23 -0.55 8.24 7.69 1umsA4 VAL 117 HA -0.38 -0.02 0.39 -0.75 4.13 3.37 1umsA4 VAL 117 HB -0.09 0.16 0.21 -0.04 2.12 2.36 1umsA4 VAL 117 HG13 -0.27 -0.01 -0.09 -0.04 0.97 0.56 1umsA4 VAL 117 HG23 0.12 -0.02 0.02 -0.04 0.95 1.03 1umsA4 GLU 118 H -0.31 0.46 0.06 -0.55 8.60 8.27 1umsA4 GLU 118 HA -0.66 -0.04 0.27 -0.75 4.29 3.10 1umsA4 GLU 118 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 1umsA4 GLU 118 HB3 -0.10 0.01 -0.04 -0.04 1.99 1.82 1umsA4 GLU 118 HG2 -0.05 0.05 -0.29 -0.04 2.34 2.02 1umsA4 GLU 118 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.31 1umsA4 LYS 119 H -0.30 0.35 -0.72 -0.55 8.42 7.19 1umsA4 LYS 119 HA -0.17 0.08 0.60 -0.75 4.32 4.07 1umsA4 LYS 119 HB2 -0.09 0.18 0.20 -0.04 1.87 2.12 1umsA4 LYS 119 HB3 0.14 -0.09 0.05 -0.04 1.79 1.85 1umsA4 LYS 119 HG2 0.00 0.01 0.05 -0.04 1.46 1.49 1umsA4 LYS 119 HG3 -0.03 0.00 0.03 -0.04 1.46 1.43 1umsA4 LYS 119 HD2 0.16 0.02 -0.02 -0.04 1.69 1.81 1umsA4 LYS 119 HD3 0.19 -0.06 0.03 -0.04 1.68 1.81 1umsA4 LYS 119 HE2 0.04 0.03 0.00 -0.04 2.99 3.03 1umsA4 LYS 119 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1umsA4 ALA 120 H -0.80 0.50 0.14 -0.55 8.40 7.69 1umsA4 ALA 120 HA -1.29 -0.10 0.39 -0.75 4.34 2.59 1umsA4 ALA 120 HB3 -0.47 -0.02 0.15 -0.04 1.41 1.04 1umsA4 LEU 121 H -0.77 0.34 -0.26 -0.55 8.37 7.13 1umsA4 LEU 121 HA -0.55 -0.03 0.20 -0.75 4.35 3.22 1umsA4 LEU 121 HB2 -0.51 0.20 -0.11 -0.04 1.64 1.18 1umsA4 LEU 121 HB3 -0.15 0.08 -0.31 -0.04 1.64 1.22 1umsA4 LEU 121 HG -0.56 -0.00 -0.22 -0.04 1.64 0.81 1umsA4 LEU 121 HD13 -0.58 -0.01 -0.13 -0.04 0.93 0.17 1umsA4 LEU 121 HD23 -1.20 0.01 -0.35 -0.04 0.89 -0.68 1umsA4 LYS 122 H -0.44 0.34 -0.55 -0.55 8.42 7.21 1umsA4 LYS 122 HA -0.07 0.04 0.31 -0.75 4.32 3.85 1umsA4 LYS 122 HB2 -0.15 0.14 0.24 -0.04 1.87 2.06 1umsA4 LYS 122 HB3 -0.18 0.00 0.15 -0.04 1.79 1.72 1umsA4 LYS 122 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 1umsA4 LYS 122 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.42 1umsA4 LYS 122 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 1umsA4 LYS 122 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1umsA4 LYS 122 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1umsA4 LYS 122 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1umsA4 VAL 123 H -0.48 0.43 -0.02 -0.55 8.24 7.61 1umsA4 VAL 123 HA 0.07 0.21 0.74 -0.75 4.13 4.40 1umsA4 VAL 123 HB -0.10 0.03 0.07 -0.04 2.12 2.07 1umsA4 VAL 123 HG13 0.35 -0.07 -0.03 -0.04 0.97 1.18 1umsA4 VAL 123 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.70 1umsA4 TRP 124 H -0.26 0.48 -0.17 -0.55 7.97 7.47 1umsA4 TRP 124 HA 0.09 -0.08 0.50 -0.75 4.62 4.37 1umsA4 TRP 124 HB2 0.09 0.15 -0.02 -0.04 3.23 3.41 1umsA4 TRP 124 HB3 0.12 -0.07 0.07 -0.04 3.23 3.31 1umsA4 TRP 124 HD1 -0.31 0.02 -0.19 -0.04 7.22 6.70 1umsA4 TRP 124 HE1 -0.24 -0.06 -0.10 -0.04 10.20 9.76 1umsA4 TRP 124 HE3 -0.06 -0.11 -0.35 -0.04 7.59 7.03 1umsA4 TRP 124 HZ2 -0.28 -0.06 0.03 -0.04 7.44 7.08 1umsA4 TRP 124 HZ3 -0.47 -0.11 -0.17 -0.04 7.13 6.35 1umsA4 TRP 124 HH2 -2.50 0.00 -0.10 -0.04 7.19 4.56 1umsA4 GLU 125 H 0.21 0.22 -0.80 -0.55 8.60 7.68 1umsA4 GLU 125 HA 0.05 0.17 0.63 -0.75 4.29 4.39 1umsA4 GLU 125 HB2 -0.11 -0.17 0.02 -0.04 2.09 1.79 1umsA4 GLU 125 HB3 0.16 0.05 0.01 -0.04 1.99 2.17 1umsA4 GLU 125 HG2 0.04 0.14 -0.13 -0.04 2.34 2.34 1umsA4 GLU 125 HG3 -0.00 0.10 0.03 -0.04 2.34 2.42 1umsA4 GLU 126 H 0.16 0.18 -0.17 -0.55 8.60 8.23 1umsA4 GLU 126 HA 0.08 0.12 0.55 -0.75 4.29 4.28 1umsA4 GLU 126 HB2 0.09 0.00 0.20 -0.04 2.09 2.34 1umsA4 GLU 126 HB3 0.15 -0.03 0.17 -0.04 1.99 2.24 1umsA4 GLU 126 HG2 0.09 0.01 -0.07 -0.04 2.34 2.32 1umsA4 GLU 126 HG3 0.07 0.03 0.07 -0.04 2.34 2.47 1umsA4 VAL 127 H 0.19 0.17 -0.13 -0.55 8.24 7.92 1umsA4 VAL 127 HA 0.13 0.06 0.46 -0.75 4.13 4.03 1umsA4 VAL 127 HB 0.12 -0.01 -0.04 -0.04 2.12 2.15 1umsA4 VAL 127 HG13 0.13 -0.03 -0.04 -0.04 0.97 0.99 1umsA4 VAL 127 HG23 0.22 0.04 0.09 -0.04 0.95 1.26 1umsA4 THR 128 H 0.17 0.09 -0.04 -0.55 8.28 7.95 1umsA4 THR 128 HA 0.26 0.10 0.43 -0.75 4.39 4.43 1umsA4 THR 128 HB 0.15 0.16 0.18 -0.04 4.32 4.78 1umsA4 THR 128 HG23 0.12 0.02 0.13 -0.04 1.22 1.45 1umsA4 PRO 129 HA 0.02 0.04 0.43 -0.51 4.44 4.43 1umsA4 PRO 129 HB2 0.12 -0.20 0.10 -0.04 2.28 2.25 1umsA4 PRO 129 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1umsA4 PRO 129 HG2 -0.16 0.07 0.11 -0.04 2.03 2.02 1umsA4 PRO 129 HG3 -0.02 0.01 0.14 -0.04 2.03 2.12 1umsA4 PRO 129 HD2 0.33 0.03 0.31 -0.04 3.68 4.30 1umsA4 PRO 129 HD3 0.12 0.28 0.07 -0.04 3.65 4.08 1umsA4 LEU 130 H 0.01 -0.11 -0.88 -0.55 8.37 6.84 1umsA4 LEU 130 HA -0.10 0.09 0.19 -0.75 4.35 3.78 1umsA4 LEU 130 HB2 -0.36 0.06 -0.10 -0.04 1.64 1.20 1umsA4 LEU 130 HB3 -0.70 -0.16 -0.22 -0.04 1.64 0.52 1umsA4 LEU 130 HG -0.11 -0.01 -0.05 -0.04 1.64 1.44 1umsA4 LEU 130 HD13 0.08 0.03 -0.26 -0.04 0.93 0.74 1umsA4 LEU 130 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1umsA4 THR 131 H -0.27 -0.06 -0.21 -0.55 8.28 7.19 1umsA4 THR 131 HA -0.21 0.12 0.67 -0.75 4.39 4.21 1umsA4 THR 131 HB -0.11 0.03 -0.04 -0.04 4.32 4.16 1umsA4 THR 131 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.09 1umsA4 PHE 132 H -0.24 0.22 -0.03 -0.55 8.34 7.73 1umsA4 PHE 132 HA -0.08 0.23 0.38 -0.75 4.62 4.39 1umsA4 PHE 132 HB2 -0.02 0.00 -0.17 -0.04 3.15 2.92 1umsA4 PHE 132 HB3 0.08 -0.11 -0.17 -0.04 3.06 2.82 1umsA4 PHE 132 HD2 -0.03 0.08 -0.26 -0.04 7.28 7.03 1umsA4 PHE 132 HE2 0.07 0.10 -0.21 -0.04 7.38 7.30 1umsA4 PHE 132 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.28 1umsA4 SER 133 H 0.14 0.09 0.14 -0.55 8.46 8.28 1umsA4 SER 133 HA 0.05 0.01 0.60 -0.75 4.49 4.40 1umsA4 SER 133 HB2 -0.80 0.09 -0.06 -0.04 3.95 3.14 1umsA4 SER 133 HB3 -0.26 0.05 -0.06 -0.04 3.93 3.61 1umsA4 ARG 134 H -0.40 0.11 0.11 -0.55 8.46 7.72 1umsA4 ARG 134 HA -1.24 0.16 0.57 -0.75 4.34 3.08 1umsA4 ARG 134 HB2 -0.34 0.00 0.10 -0.04 1.90 1.61 1umsA4 ARG 134 HB3 -0.63 -0.06 0.13 -0.04 1.80 1.20 1umsA4 ARG 134 HG2 -0.12 -0.02 0.08 -0.04 1.67 1.57 1umsA4 ARG 134 HG3 -0.11 0.10 -0.17 -0.04 1.67 1.46 1umsA4 ARG 134 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1umsA4 ARG 134 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1umsA4 LEU 135 H -0.32 0.27 0.34 -0.55 8.37 8.11 1umsA4 LEU 135 HA -0.10 0.01 0.37 -0.75 4.35 3.89 1umsA4 LEU 135 HB2 -0.11 -0.02 0.19 -0.04 1.64 1.66 1umsA4 LEU 135 HB3 -0.07 0.03 0.16 -0.04 1.64 1.72 1umsA4 LEU 135 HG -0.06 0.00 0.02 -0.04 1.64 1.57 1umsA4 LEU 135 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1umsA4 LEU 135 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 1umsA4 TYR 136 H 0.03 0.15 -0.07 -0.55 8.29 7.84 1umsA4 TYR 136 HA -0.05 0.08 0.57 -0.75 4.56 4.41 1umsA4 TYR 136 HB2 -0.06 0.05 -0.07 -0.04 3.06 2.94 1umsA4 TYR 136 HB3 -0.02 0.10 -0.06 -0.04 2.98 2.95 1umsA4 TYR 136 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 1umsA4 TYR 136 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 1umsA4 GLU 137 H 0.03 -0.11 -0.57 -0.55 8.60 7.40 1umsA4 GLU 137 HA -0.00 -0.05 0.23 -0.75 4.29 3.72 1umsA4 GLU 137 HB2 -0.01 0.16 0.19 -0.04 2.09 2.38 1umsA4 GLU 137 HB3 -0.01 -0.13 0.11 -0.04 1.99 1.92 1umsA4 GLU 137 HG2 -0.05 0.07 -0.56 -0.04 2.34 1.77 1umsA4 GLU 137 HG3 -0.04 -0.02 -0.08 -0.04 2.34 2.16 1umsA4 GLY 138 H -0.00 0.01 0.05 -0.55 8.43 7.95 1umsA4 GLY 138 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1umsA4 GLY 138 HA3 0.01 0.20 0.48 -0.51 4.01 4.19 1umsA4 GLU 139 H 0.00 0.06 0.12 -0.55 8.60 8.24 1umsA4 GLU 139 HA -0.03 -0.06 0.43 -0.75 4.29 3.88 1umsA4 GLU 139 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1umsA4 GLU 139 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 1umsA4 GLU 139 HG2 -0.01 0.27 -0.12 -0.04 2.34 2.44 1umsA4 GLU 139 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1umsA4 ALA 140 H -0.10 -0.01 0.07 -0.55 8.40 7.82 1umsA4 ALA 140 HA -0.18 0.10 0.29 -0.75 4.34 3.80 1umsA4 ALA 140 HB3 -0.15 0.00 -0.15 -0.04 1.41 1.07 1umsA4 ASP 141 H -0.34 0.25 0.10 -0.55 8.40 7.86 1umsA4 ASP 141 HA -2.19 0.13 0.76 -0.75 4.63 2.58 1umsA4 ASP 141 HB2 -0.66 -0.12 0.06 -0.04 2.71 1.95 1umsA4 ASP 141 HB3 -0.36 0.02 0.23 -0.04 2.70 2.55 1umsA4 ILE 142 H -0.27 0.18 0.24 -0.55 8.25 7.85 1umsA4 ILE 142 HA -0.12 0.38 1.01 -0.75 4.18 4.70 1umsA4 ILE 142 HB -0.10 -0.05 0.00 -0.04 1.89 1.71 1umsA4 ILE 142 HG12 -0.17 0.04 0.07 -0.04 1.49 1.38 1umsA4 ILE 142 HG13 -0.21 -0.04 -0.03 -0.04 1.21 0.88 1umsA4 ILE 142 HG23 -0.01 0.12 -0.07 -0.04 0.93 0.93 1umsA4 ILE 142 HD13 -0.24 -0.04 0.08 -0.04 0.88 0.65 1umsA4 MET 143 H -0.15 0.74 0.27 -0.55 8.47 8.78 1umsA4 MET 143 HA -0.13 -0.05 1.02 -0.75 4.52 4.60 1umsA4 MET 143 HB2 -0.13 -0.10 -0.12 -0.04 2.15 1.75 1umsA4 MET 143 HB3 -0.14 0.24 -0.04 -0.04 2.03 2.05 1umsA4 MET 143 HG2 -0.16 -0.03 -0.06 -0.04 2.63 2.34 1umsA4 MET 143 HG3 -0.12 0.03 0.11 -0.04 2.56 2.54 1umsA4 MET 143 HE3 -0.09 0.01 -0.18 -0.04 2.10 1.81 1umsA4 ILE 144 H -0.19 0.69 0.45 -0.55 8.25 8.65 1umsA4 ILE 144 HA -0.51 0.23 1.08 -0.75 4.18 4.23 1umsA4 ILE 144 HB -0.31 -0.08 0.01 -0.04 1.89 1.47 1umsA4 ILE 144 HG12 -1.61 -0.05 -0.09 -0.04 1.49 -0.30 1umsA4 ILE 144 HG13 -0.48 0.32 -0.32 -0.04 1.21 0.68 1umsA4 ILE 144 HG23 -1.33 -0.03 -0.15 -0.04 0.93 -0.62 1umsA4 ILE 144 HD13 -0.10 -0.01 -0.27 -0.04 0.88 0.46 1umsA4 SER 145 H -0.58 0.47 0.36 -0.55 8.46 8.17 1umsA4 SER 145 HA -0.08 -0.05 0.90 -0.75 4.49 4.51 1umsA4 SER 145 HB2 -0.38 0.04 0.02 -0.04 3.95 3.58 1umsA4 SER 145 HB3 -0.11 0.01 0.07 -0.04 3.93 3.85 1umsA4 PHE 146 H 0.06 0.23 0.13 -0.55 8.34 8.20 1umsA4 PHE 146 HA 0.07 0.25 0.99 -0.75 4.62 5.18 1umsA4 PHE 146 HB2 0.00 -0.04 0.14 -0.04 3.15 3.21 1umsA4 PHE 146 HB3 0.10 0.05 0.10 -0.04 3.06 3.26 1umsA4 PHE 146 HD2 -0.05 -0.07 -0.17 -0.04 7.28 6.96 1umsA4 PHE 146 HE2 -0.22 0.03 -0.17 -0.04 7.38 6.98 1umsA4 PHE 146 HZ -0.03 0.05 -0.12 -0.04 7.32 7.17 1umsA4 ALA 147 H 0.01 0.55 0.30 -0.55 8.40 8.71 1umsA4 ALA 147 HA -0.02 0.11 0.48 -0.75 4.34 4.16 1umsA4 ALA 147 HB3 -0.39 0.06 -0.10 -0.04 1.41 0.93 1umsA4 VAL 148 H -0.07 0.27 0.05 -0.55 8.24 7.93 1umsA4 VAL 148 HA 0.68 0.13 0.24 -0.75 4.13 4.41 1umsA4 VAL 148 HB -0.07 -0.03 0.14 -0.04 2.12 2.12 1umsA4 VAL 148 HG13 0.03 0.01 0.09 -0.04 0.97 1.06 1umsA4 VAL 148 HG23 0.14 -0.03 -0.16 -0.04 0.95 0.85 1umsA4 ARG 149 H 0.11 0.02 0.08 -0.55 8.46 8.12 1umsA4 ARG 149 HA 0.12 0.17 0.35 -0.75 4.34 4.22 1umsA4 ARG 149 HB2 0.05 0.15 0.11 -0.04 1.90 2.17 1umsA4 ARG 149 HB3 0.07 -0.02 0.11 -0.04 1.80 1.92 1umsA4 ARG 149 HG2 0.05 -0.01 0.10 -0.04 1.67 1.77 1umsA4 ARG 149 HG3 0.04 0.12 0.06 -0.04 1.67 1.86 1umsA4 ARG 149 HD2 0.06 0.14 -0.07 -0.04 3.22 3.31 1umsA4 ARG 149 HD3 0.06 -0.33 0.05 -0.04 3.22 2.96 1umsA4 GLU 150 H 0.20 0.24 0.66 -0.55 8.60 9.16 1umsA4 GLU 150 HA 0.26 0.11 0.44 -0.75 4.29 4.33 1umsA4 GLU 150 HB2 -0.38 0.03 0.14 -0.04 2.09 1.84 1umsA4 GLU 150 HB3 -0.51 0.08 0.20 -0.04 1.99 1.72 1umsA4 GLU 150 HG2 -0.09 -0.06 -0.19 -0.04 2.34 1.97 1umsA4 GLU 150 HG3 -0.11 0.01 0.13 -0.04 2.34 2.33 1umsA4 HIS 151 H 0.46 0.17 -0.26 -0.55 8.41 8.23 1umsA4 HIS 151 HA 0.06 0.24 0.64 -0.75 4.63 4.81 1umsA4 HIS 151 HB2 0.09 0.06 0.05 -0.04 3.26 3.42 1umsA4 HIS 151 HB3 0.13 -0.03 -0.27 -0.04 3.20 2.98 1umsA4 HIS 151 HD2 0.34 0.08 -0.18 -0.04 6.97 7.16 1umsA4 HIS 151 HE1 0.24 0.02 -0.08 -0.04 7.75 7.89 1umsA4 GLY 152 H 0.07 0.18 -0.46 -0.55 8.43 7.68 1umsA4 GLY 152 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 1umsA4 GLY 152 HA3 -0.11 0.12 0.50 -0.51 4.01 4.01 1umsA4 ASP 153 H -0.33 -0.00 -0.41 -0.55 8.40 7.11 1umsA4 ASP 153 HA -0.23 0.08 0.29 -0.75 4.63 4.02 1umsA4 ASP 153 HB2 -1.50 -0.08 -0.04 -0.04 2.71 1.05 1umsA4 ASP 153 HB3 -0.72 0.07 -0.02 -0.04 2.70 1.99 1umsA4 PHE 154 H 0.05 0.10 0.05 -0.55 8.34 7.99 1umsA4 PHE 154 HA -0.42 0.07 0.33 -0.75 4.62 3.85 1umsA4 PHE 154 HB2 0.08 -0.03 -0.08 -0.04 3.15 3.09 1umsA4 PHE 154 HB3 0.08 -0.11 0.09 -0.04 3.06 3.07 1umsA4 PHE 154 HD2 0.02 -0.08 0.03 -0.04 7.28 7.21 1umsA4 PHE 154 HE2 0.12 -0.02 0.02 -0.04 7.38 7.45 1umsA4 PHE 154 HZ 0.16 -0.01 0.03 -0.04 7.32 7.47 1umsA4 TYR 155 H 0.31 -0.06 -0.10 -0.55 8.29 7.90 1umsA4 TYR 155 HA -0.13 0.22 0.57 -0.75 4.56 4.46 1umsA4 TYR 155 HB2 -0.08 -0.04 0.15 -0.04 3.06 3.04 1umsA4 TYR 155 HB3 -0.34 0.01 0.03 -0.04 2.98 2.65 1umsA4 TYR 155 HD2 0.05 -0.02 -0.01 -0.04 7.15 7.12 1umsA4 TYR 155 HE2 -0.15 -0.01 -0.03 -0.04 6.85 6.62 1umsA4 PRO 156 HA -0.18 0.07 0.19 -0.51 4.44 4.00 1umsA4 PRO 156 HB2 -0.18 0.03 0.07 -0.04 2.28 2.16 1umsA4 PRO 156 HB3 -0.01 -0.01 -0.26 -0.04 2.02 1.69 1umsA4 PRO 156 HG2 0.11 0.06 -0.96 -0.04 2.03 1.19 1umsA4 PRO 156 HG3 0.12 -0.06 -0.20 -0.04 2.03 1.86 1umsA4 PRO 156 HD2 0.31 0.07 0.09 -0.04 3.68 4.11 1umsA4 PRO 156 HD3 0.11 0.12 0.12 -0.04 3.65 3.95 1umsA4 PHE 157 H -0.41 0.10 0.27 -0.55 8.34 7.75 1umsA4 PHE 157 HA -0.05 -0.22 0.15 -0.75 4.62 3.76 1umsA4 PHE 157 HB2 0.05 -0.24 0.31 -0.04 3.15 3.23 1umsA4 PHE 157 HB3 0.05 0.17 0.25 -0.04 3.06 3.48 1umsA4 PHE 157 HD2 0.08 -0.02 -0.12 -0.04 7.28 7.18 1umsA4 PHE 157 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 1umsA4 PHE 157 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.29 1umsA4 ASP 158 H 0.01 -0.06 -0.84 -0.55 8.40 6.96 1umsA4 ASP 158 HA 0.18 0.14 0.42 -0.75 4.63 4.62 1umsA4 ASP 158 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 1umsA4 ASP 158 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 1umsA4 GLY 159 H 0.05 -0.20 -0.38 -0.55 8.43 7.35 1umsA4 GLY 159 HA2 -0.02 -0.09 -0.05 -0.51 4.01 3.33 1umsA4 GLY 159 HA3 0.00 0.12 0.25 -0.51 4.01 3.87 1umsA4 PRO 160 HA -0.26 -0.21 -0.37 -0.51 4.44 3.10 1umsA4 PRO 160 HB2 -0.15 0.04 -0.08 -0.04 2.28 2.04 1umsA4 PRO 160 HB3 -0.28 -0.25 -0.01 -0.04 2.02 1.45 1umsA4 PRO 160 HG2 -0.09 0.04 0.01 -0.04 2.03 1.95 1umsA4 PRO 160 HG3 -0.13 0.15 -0.16 -0.04 2.03 1.86 1umsA4 PRO 160 HD2 -0.06 0.10 0.12 -0.04 3.68 3.81 1umsA4 PRO 160 HD3 -0.06 0.30 0.18 -0.04 3.65 4.03 1umsA4 GLY 161 H -0.33 -0.10 -0.09 -0.55 8.43 7.36 1umsA4 GLY 161 HA2 -0.23 -0.27 0.12 -0.51 4.01 3.13 1umsA4 GLY 161 HA3 -0.13 0.16 0.51 -0.51 4.01 4.04 1umsA4 ASN 162 H -0.15 0.10 -0.16 -0.55 8.53 7.77 1umsA4 ASN 162 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 1umsA4 ASN 162 HB2 -0.02 0.33 0.45 -0.04 2.88 3.60 1umsA4 ASN 162 HB3 0.00 -0.06 0.18 -0.04 2.79 2.88 1umsA4 ASN 162 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 1umsA4 ASN 162 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1umsA4 VAL 163 H 0.03 0.25 0.17 -0.55 8.24 8.14 1umsA4 VAL 163 HA 0.23 0.13 0.89 -0.75 4.13 4.63 1umsA4 VAL 163 HB 0.13 -0.05 0.19 -0.04 2.12 2.34 1umsA4 VAL 163 HG13 0.23 0.03 -0.07 -0.04 0.97 1.12 1umsA4 VAL 163 HG23 0.03 0.04 0.05 -0.04 0.95 1.03 1umsA4 LEU 164 H 0.21 0.10 0.19 -0.55 8.37 8.32 1umsA4 LEU 164 HA 0.14 0.11 0.76 -0.75 4.35 4.61 1umsA4 LEU 164 HB2 0.36 -0.20 -0.15 -0.04 1.64 1.61 1umsA4 LEU 164 HB3 0.49 0.13 -0.17 -0.04 1.64 2.04 1umsA4 LEU 164 HG 0.47 -0.04 -0.15 -0.04 1.64 1.89 1umsA4 LEU 164 HD13 0.36 0.07 -0.32 -0.04 0.93 1.00 1umsA4 LEU 164 HD23 0.33 0.01 0.10 -0.04 0.89 1.29 1umsA4 ALA 165 H 0.18 -0.03 0.19 -0.55 8.40 8.20 1umsA4 ALA 165 HA 0.35 0.31 0.59 -0.75 4.34 4.83 1umsA4 ALA 165 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1umsA4 HIS 166 H 0.46 0.46 0.15 -0.55 8.41 8.94 1umsA4 HIS 166 HA 0.21 0.20 0.86 -0.75 4.63 5.14 1umsA4 HIS 166 HB2 0.17 -0.07 -0.13 -0.04 3.26 3.19 1umsA4 HIS 166 HB3 0.16 -0.01 -0.25 -0.04 3.20 3.06 1umsA4 HIS 166 HD2 0.19 0.35 0.11 -0.04 6.97 7.58 1umsA4 HIS 166 HE1 0.28 -0.01 -0.01 -0.04 7.75 7.97 1umsA4 ALA 167 H 0.11 0.22 -0.16 -0.55 8.40 8.02 1umsA4 ALA 167 HA -0.30 0.17 0.77 -0.75 4.34 4.22 1umsA4 ALA 167 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 1umsA4 TYR 168 H -0.73 0.74 0.29 -0.55 8.29 8.05 1umsA4 TYR 168 HA -0.28 0.03 0.40 -0.75 4.56 3.95 1umsA4 TYR 168 HB2 -0.29 0.05 0.04 -0.04 3.06 2.83 1umsA4 TYR 168 HB3 -1.40 0.08 0.12 -0.04 2.98 1.73 1umsA4 TYR 168 HD2 -0.45 0.12 -0.41 -0.04 7.15 6.37 1umsA4 TYR 168 HE2 -0.16 -0.05 -0.05 -0.04 6.85 6.54 1umsA4 ALA 169 H -0.06 0.19 0.02 -0.55 8.40 8.00 1umsA4 ALA 169 HA -0.01 0.10 0.05 -0.75 4.34 3.72 1umsA4 ALA 169 HB3 -0.04 -0.06 0.19 -0.04 1.41 1.45 1umsA4 PRO 170 HA -0.08 0.11 0.36 -0.51 4.44 4.32 1umsA4 PRO 170 HB2 -0.25 -0.02 0.20 -0.04 2.28 2.16 1umsA4 PRO 170 HB3 -0.24 0.06 0.13 -0.04 2.02 1.93 1umsA4 PRO 170 HG2 -0.26 0.09 0.33 -0.04 2.03 2.14 1umsA4 PRO 170 HG3 -0.28 -0.06 0.18 -0.04 2.03 1.82 1umsA4 PRO 170 HD2 -0.15 0.03 -0.49 -0.04 3.68 3.03 1umsA4 PRO 170 HD3 -0.07 0.28 -0.18 -0.04 3.65 3.64 1umsA4 GLY 171 H 0.04 0.15 0.12 -0.55 8.43 8.19 1umsA4 GLY 171 HA2 0.04 -0.02 0.39 -0.51 4.01 3.90 1umsA4 GLY 171 HA3 -0.10 0.19 0.65 -0.51 4.01 4.24 1umsA4 PRO 172 HA 0.05 -0.06 0.34 -0.51 4.44 4.25 1umsA4 PRO 172 HB2 0.08 -0.01 0.04 -0.04 2.28 2.35 1umsA4 PRO 172 HB3 0.07 -0.02 0.03 -0.04 2.02 2.05 1umsA4 PRO 172 HG2 -0.01 0.09 0.06 -0.04 2.03 2.13 1umsA4 PRO 172 HG3 -0.00 -0.02 0.08 -0.04 2.03 2.05 1umsA4 PRO 172 HD2 -0.05 0.30 -0.31 -0.04 3.68 3.58 1umsA4 PRO 172 HD3 -0.06 0.14 0.19 -0.04 3.65 3.88 1umsA4 GLY 173 H 0.08 0.09 0.19 -0.55 8.43 8.24 1umsA4 GLY 173 HA2 0.17 -0.05 0.32 -0.51 4.01 3.94 1umsA4 GLY 173 HA3 0.09 0.23 0.77 -0.51 4.01 4.59 1umsA4 ILE 174 H -0.02 0.10 0.09 -0.55 8.25 7.87 1umsA4 ILE 174 HA -0.01 0.04 0.60 -0.75 4.18 4.06 1umsA4 ILE 174 HB -0.07 0.02 0.02 -0.04 1.89 1.81 1umsA4 ILE 174 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.22 1umsA4 ILE 174 HG13 -0.16 -0.05 0.13 -0.04 1.21 1.09 1umsA4 ILE 174 HG23 -0.03 -0.00 0.02 -0.04 0.93 0.88 1umsA4 ILE 174 HD13 -0.21 0.02 -0.24 -0.04 0.88 0.41 1umsA4 ASN 175 H 0.03 0.07 0.23 -0.55 8.53 8.31 1umsA4 ASN 175 HA 0.16 0.21 0.37 -0.75 4.76 4.75 1umsA4 ASN 175 HB2 0.33 0.13 0.02 -0.04 2.88 3.31 1umsA4 ASN 175 HB3 0.20 -0.01 0.15 -0.04 2.79 3.10 1umsA4 ASN 175 HD21 -0.23 0.18 -0.68 -0.04 7.03 6.27 1umsA4 ASN 175 HD22 -0.12 -0.27 -0.21 -0.04 7.74 7.09 1umsA4 GLY 176 H 0.14 -0.02 0.22 -0.55 8.43 8.22 1umsA4 GLY 176 HA2 0.06 0.08 0.53 -0.51 4.01 4.16 1umsA4 GLY 176 HA3 0.06 0.14 0.83 -0.51 4.01 4.53 1umsA4 ASP 177 H -0.19 0.22 0.12 -0.55 8.40 8.00 1umsA4 ASP 177 HA -0.25 0.16 0.49 -0.75 4.63 4.28 1umsA4 ASP 177 HB2 -0.27 -0.08 0.18 -0.04 2.71 2.50 1umsA4 ASP 177 HB3 -0.88 0.04 0.29 -0.04 2.70 2.11 1umsA4 ALA 178 H -0.34 0.48 0.43 -0.55 8.40 8.42 1umsA4 ALA 178 HA -0.07 0.02 0.66 -0.75 4.34 4.20 1umsA4 ALA 178 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.22 1umsA4 HIS 179 H 0.30 0.26 -0.16 -0.55 8.41 8.26 1umsA4 HIS 179 HA -0.28 0.19 0.90 -0.75 4.63 4.69 1umsA4 HIS 179 HB2 0.26 -0.03 0.14 -0.04 3.26 3.60 1umsA4 HIS 179 HB3 0.19 -0.01 -0.12 -0.04 3.20 3.21 1umsA4 HIS 179 HD2 -0.18 0.06 0.02 -0.04 6.97 6.83 1umsA4 HIS 179 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 1umsA4 PHE 180 H -0.30 0.49 0.28 -0.55 8.34 8.26 1umsA4 PHE 180 HA 0.03 0.05 0.55 -0.75 4.62 4.49 1umsA4 PHE 180 HB2 -0.84 0.02 0.11 -0.04 3.15 2.39 1umsA4 PHE 180 HB3 -0.49 -0.07 -0.09 -0.04 3.06 2.37 1umsA4 PHE 180 HD2 -0.16 -0.03 -0.48 -0.04 7.28 6.57 1umsA4 PHE 180 HE2 -0.12 -0.01 -0.18 -0.04 7.38 7.04 1umsA4 PHE 180 HZ -0.13 0.10 -0.15 -0.04 7.32 7.10 1umsA4 ASP 181 H 0.42 0.21 0.09 -0.55 8.40 8.57 1umsA4 ASP 181 HA 0.28 0.07 0.30 -0.75 4.63 4.53 1umsA4 ASP 181 HB2 0.46 -0.01 0.07 -0.04 2.71 3.18 1umsA4 ASP 181 HB3 0.15 -0.16 -0.02 -0.04 2.70 2.63 1umsA4 ASP 182 H 0.26 0.38 0.13 -0.55 8.40 8.62 1umsA4 ASP 182 HA 0.52 0.02 0.44 -0.75 4.63 4.87 1umsA4 ASP 182 HB2 0.26 -0.12 -0.22 -0.04 2.71 2.59 1umsA4 ASP 182 HB3 0.15 -0.20 -0.03 -0.04 2.70 2.58 1umsA4 ASP 183 H 0.18 -0.18 -0.56 -0.55 8.40 7.29 1umsA4 ASP 183 HA 0.06 0.11 0.27 -0.75 4.63 4.33 1umsA4 ASP 183 HB2 0.09 -0.23 0.01 -0.04 2.71 2.54 1umsA4 ASP 183 HB3 0.07 -0.08 -0.12 -0.04 2.70 2.53 1umsA4 GLU 184 H -0.07 0.38 -0.30 -0.55 8.60 8.06 1umsA4 GLU 184 HA -0.30 0.05 0.28 -0.75 4.29 3.56 1umsA4 GLU 184 HB2 -0.94 0.22 0.02 -0.04 2.09 1.34 1umsA4 GLU 184 HB3 -1.95 -0.16 -0.07 -0.04 1.99 -0.23 1umsA4 GLU 184 HG2 -1.68 -0.02 -0.17 -0.04 2.34 0.43 1umsA4 GLU 184 HG3 -0.68 -0.26 -0.09 -0.04 2.34 1.27 1umsA4 GLN 185 H -0.66 0.02 -0.25 -0.55 8.47 7.03 1umsA4 GLN 185 HA -0.11 0.13 0.45 -0.75 4.36 4.08 1umsA4 GLN 185 HB2 -0.09 0.18 0.01 -0.04 2.15 2.20 1umsA4 GLN 185 HB3 -0.14 -0.09 0.07 -0.04 2.02 1.81 1umsA4 GLN 185 HG2 -0.04 0.01 0.04 -0.04 2.40 2.36 1umsA4 GLN 185 HG3 -0.05 -0.01 0.05 -0.04 2.39 2.33 1umsA4 GLN 185 HE21 0.02 0.09 -0.23 -0.04 6.97 6.80 1umsA4 GLN 185 HE22 0.05 0.21 -0.12 -0.04 7.69 7.79 1umsA4 TRP 186 H -0.38 0.11 -0.06 -0.55 7.97 7.09 1umsA4 TRP 186 HA 0.03 0.10 0.39 -0.75 4.62 4.38 1umsA4 TRP 186 HB2 0.08 -0.14 0.14 -0.04 3.23 3.26 1umsA4 TRP 186 HB3 0.09 -0.08 0.12 -0.04 3.23 3.32 1umsA4 TRP 186 HD1 0.16 0.02 -0.04 -0.04 7.22 7.31 1umsA4 TRP 186 HE1 0.19 0.22 -0.42 -0.04 10.20 10.15 1umsA4 TRP 186 HE3 0.04 -0.04 -0.40 -0.04 7.59 7.15 1umsA4 TRP 186 HZ2 0.08 -0.08 -0.15 -0.04 7.44 7.25 1umsA4 TRP 186 HZ3 -0.08 -0.01 -0.58 -0.04 7.13 6.42 1umsA4 TRP 186 HH2 -0.04 0.08 -0.27 -0.04 7.19 6.91 1umsA4 THR 187 H 0.21 0.56 0.57 -0.55 8.28 9.08 1umsA4 THR 187 HA 0.07 0.13 0.71 -0.75 4.39 4.54 1umsA4 THR 187 HB -0.04 0.36 -0.04 -0.04 4.32 4.56 1umsA4 THR 187 HG23 -0.24 -0.17 -0.06 -0.04 1.22 0.70 1umsA4 LYS 188 H 0.03 0.21 -0.03 -0.55 8.42 8.07 1umsA4 LYS 188 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1umsA4 LYS 188 HB2 0.11 0.02 -0.05 -0.04 1.87 1.91 1umsA4 LYS 188 HB3 0.06 0.02 0.14 -0.04 1.79 1.97 1umsA4 LYS 188 HG2 0.06 0.11 -0.07 -0.04 1.46 1.51 1umsA4 LYS 188 HG3 0.09 -0.04 0.01 -0.04 1.46 1.48 1umsA4 LYS 188 HD2 0.09 -0.06 0.02 -0.04 1.69 1.70 1umsA4 LYS 188 HD3 0.06 0.01 0.02 -0.04 1.68 1.72 1umsA4 LYS 188 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 1umsA4 LYS 188 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1umsA4 ASP 189 H 0.00 0.03 -0.34 -0.55 8.40 7.55 1umsA4 ASP 189 HA 0.00 0.27 0.68 -0.75 4.63 4.83 1umsA4 ASP 189 HB2 -0.03 -0.19 0.10 -0.04 2.71 2.55 1umsA4 ASP 189 HB3 -0.02 0.12 0.10 -0.04 2.70 2.86 1umsA4 THR 190 H -0.01 0.11 0.07 -0.55 8.28 7.89 1umsA4 THR 190 HA -0.00 0.20 0.49 -0.75 4.39 4.33 1umsA4 THR 190 HB -0.01 -0.14 0.14 -0.04 4.32 4.27 1umsA4 THR 190 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1umsA4 THR 191 H 0.01 -0.16 -0.44 -0.55 8.28 7.14 1umsA4 THR 191 HA 0.08 0.10 0.15 -0.75 4.39 3.96 1umsA4 THR 191 HB 0.17 -0.06 -0.20 -0.04 4.32 4.18 1umsA4 THR 191 HG23 0.29 0.02 -0.11 -0.04 1.22 1.38 1umsA4 GLY 192 H -0.03 0.27 0.00 -0.55 8.43 8.13 1umsA4 GLY 192 HA2 -0.10 0.12 0.40 -0.51 4.01 3.91 1umsA4 GLY 192 HA3 -0.13 0.05 0.46 -0.51 4.01 3.87 1umsA4 THR 193 H -0.26 0.23 0.22 -0.55 8.28 7.92 1umsA4 THR 193 HA -0.78 0.24 0.72 -0.75 4.39 3.81 1umsA4 THR 193 HB -1.59 -0.02 -0.11 -0.04 4.32 2.56 1umsA4 THR 193 HG23 -0.33 0.02 -0.47 -0.04 1.22 0.40 1umsA4 ASN 194 H -0.36 0.14 0.09 -0.55 8.53 7.86 1umsA4 ASN 194 HA 0.46 0.11 1.05 -0.75 4.76 5.63 1umsA4 ASN 194 HB2 0.26 0.23 0.22 -0.04 2.88 3.55 1umsA4 ASN 194 HB3 0.54 -0.18 0.22 -0.04 2.79 3.34 1umsA4 ASN 194 HD21 0.19 0.02 -0.00 -0.04 7.03 7.20 1umsA4 ASN 194 HD22 0.18 0.05 0.08 -0.04 7.74 8.02 1umsA4 LEU 195 H 0.40 0.24 0.13 -0.55 8.37 8.60 1umsA4 LEU 195 HA -0.95 0.03 0.23 -0.75 4.35 2.91 1umsA4 LEU 195 HB2 -0.29 -0.02 0.14 -0.04 1.64 1.42 1umsA4 LEU 195 HB3 -0.10 0.06 0.14 -0.04 1.64 1.71 1umsA4 LEU 195 HG -0.22 -0.00 0.05 -0.04 1.64 1.43 1umsA4 LEU 195 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1umsA4 LEU 195 HD23 -1.78 -0.00 -0.10 -0.04 0.89 -1.03 1umsA4 PHE 196 H 0.24 -0.00 -0.78 -0.55 8.34 7.25 1umsA4 PHE 196 HA -0.00 0.14 0.24 -0.75 4.62 4.25 1umsA4 PHE 196 HB2 0.11 0.02 0.10 -0.04 3.15 3.35 1umsA4 PHE 196 HB3 0.21 -0.08 0.15 -0.04 3.06 3.29 1umsA4 PHE 196 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.18 1umsA4 PHE 196 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1umsA4 PHE 196 HZ -0.33 0.00 -0.07 -0.04 7.32 6.88 1umsA4 LEU 197 H 0.48 0.18 0.08 -0.55 8.37 8.56 1umsA4 LEU 197 HA 0.17 0.01 0.45 -0.75 4.35 4.23 1umsA4 LEU 197 HB2 -1.21 -0.01 0.17 -0.04 1.64 0.56 1umsA4 LEU 197 HB3 -0.57 0.08 -0.03 -0.04 1.64 1.07 1umsA4 LEU 197 HG 0.28 -0.06 0.06 -0.04 1.64 1.87 1umsA4 LEU 197 HD13 0.11 -0.01 0.16 -0.04 0.93 1.14 1umsA4 LEU 197 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.84 1umsA4 VAL 198 H 0.16 0.20 -0.17 -0.55 8.24 7.88 1umsA4 VAL 198 HA -0.13 0.02 0.37 -0.75 4.13 3.64 1umsA4 VAL 198 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 1umsA4 VAL 198 HG13 -1.05 0.01 -0.15 -0.04 0.97 -0.26 1umsA4 VAL 198 HG23 -0.77 -0.04 -0.17 -0.04 0.95 -0.07 1umsA4 ALA 199 H -0.44 0.20 -0.63 -0.55 8.40 6.98 1umsA4 ALA 199 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1umsA4 ALA 199 HB3 -0.21 0.04 0.11 -0.04 1.41 1.30 1umsA4 ALA 200 H -0.04 0.59 0.13 -0.55 8.40 8.53 1umsA4 ALA 200 HA 0.39 -0.07 0.37 -0.75 4.34 4.27 1umsA4 ALA 200 HB3 0.30 0.00 0.12 -0.04 1.41 1.79 1umsA4 HIS 201 H 0.09 0.46 0.07 -0.55 8.41 8.48 1umsA4 HIS 201 HA -0.08 0.03 0.40 -0.75 4.63 4.22 1umsA4 HIS 201 HB2 -0.09 0.05 0.07 -0.04 3.26 3.25 1umsA4 HIS 201 HB3 -0.11 0.01 0.05 -0.04 3.20 3.11 1umsA4 HIS 201 HD2 -0.07 -0.16 -0.00 -0.04 6.97 6.70 1umsA4 HIS 201 HE1 -1.12 0.01 -0.04 -0.04 7.75 6.56 1umsA4 GLU 202 H -0.07 0.52 -0.37 -0.55 8.60 8.13 1umsA4 GLU 202 HA -0.10 -0.05 0.49 -0.75 4.29 3.88 1umsA4 GLU 202 HB2 0.24 0.17 0.06 -0.04 2.09 2.52 1umsA4 GLU 202 HB3 0.03 0.00 -0.04 -0.04 1.99 1.95 1umsA4 GLU 202 HG2 -0.29 0.01 -0.05 -0.04 2.34 1.97 1umsA4 GLU 202 HG3 0.06 -0.16 -0.09 -0.04 2.34 2.11 1umsA4 ILE 203 H 0.05 0.52 0.08 -0.55 8.25 8.35 1umsA4 ILE 203 HA -0.05 0.10 0.49 -0.75 4.18 3.96 1umsA4 ILE 203 HB 0.25 -0.03 0.00 -0.04 1.89 2.07 1umsA4 ILE 203 HG12 0.18 0.02 -0.49 -0.04 1.49 1.16 1umsA4 ILE 203 HG13 0.05 -0.11 -0.17 -0.04 1.21 0.95 1umsA4 ILE 203 HG23 -0.25 -0.01 -0.08 -0.04 0.93 0.55 1umsA4 ILE 203 HD13 -0.14 -0.00 -0.14 -0.04 0.88 0.56 1umsA4 GLY 204 H -0.07 0.66 -0.05 -0.55 8.43 8.43 1umsA4 GLY 204 HA2 -0.10 0.00 0.37 -0.51 4.01 3.77 1umsA4 GLY 204 HA3 -0.16 0.04 0.22 -0.51 4.01 3.60 1umsA4 HIS 205 H 0.02 0.45 -0.07 -0.55 8.41 8.27 1umsA4 HIS 205 HA 0.01 -0.03 0.39 -0.75 4.63 4.24 1umsA4 HIS 205 HB2 -0.04 -0.01 0.02 -0.04 3.26 3.19 1umsA4 HIS 205 HB3 -0.31 -0.01 -0.12 -0.04 3.20 2.72 1umsA4 HIS 205 HD2 -0.67 -0.21 0.03 -0.04 6.97 6.08 1umsA4 HIS 205 HE1 0.14 0.05 -0.04 -0.04 7.75 7.85 1umsA4 SER 206 H 0.01 0.27 -0.53 -0.55 8.46 7.67 1umsA4 SER 206 HA -0.03 0.08 0.54 -0.75 4.49 4.33 1umsA4 SER 206 HB2 -0.03 -0.17 -0.21 -0.04 3.95 3.50 1umsA4 SER 206 HB3 -0.03 0.15 -0.03 -0.04 3.93 3.98 1umsA4 LEU 207 H 0.01 -0.07 -0.63 -0.55 8.37 7.12 1umsA4 LEU 207 HA 0.32 0.14 0.74 -0.75 4.35 4.80 1umsA4 LEU 207 HB2 0.02 -0.10 0.32 -0.04 1.64 1.84 1umsA4 LEU 207 HB3 0.13 -0.08 0.16 -0.04 1.64 1.81 1umsA4 LEU 207 HG -0.00 0.09 0.00 -0.04 1.64 1.68 1umsA4 LEU 207 HD13 0.01 -0.07 -0.18 -0.04 0.93 0.65 1umsA4 LEU 207 HD23 0.40 -0.01 -0.03 -0.04 0.89 1.21 1umsA4 GLY 208 H -0.08 -0.07 0.23 -0.55 8.43 7.96 1umsA4 GLY 208 HA2 -0.29 0.17 0.27 -0.51 4.01 3.65 1umsA4 GLY 208 HA3 -0.32 0.06 0.63 -0.51 4.01 3.87 1umsA4 LEU 209 H -0.15 0.25 0.26 -0.55 8.37 8.18 1umsA4 LEU 209 HA -0.45 0.33 0.60 -0.75 4.35 4.07 1umsA4 LEU 209 HB2 0.11 -0.05 0.01 -0.04 1.64 1.67 1umsA4 LEU 209 HB3 -0.02 0.02 0.04 -0.04 1.64 1.65 1umsA4 LEU 209 HG -0.08 0.05 -0.22 -0.04 1.64 1.34 1umsA4 LEU 209 HD13 -0.11 -0.06 0.00 -0.04 0.93 0.72 1umsA4 LEU 209 HD23 -0.22 0.01 0.04 -0.04 0.89 0.69 1umsA4 PHE 210 H -0.22 -0.04 -1.17 -0.55 8.34 6.35 1umsA4 PHE 210 HA -0.12 -0.07 0.16 -0.75 4.62 3.84 1umsA4 PHE 210 HB2 -0.45 0.02 -0.00 -0.04 3.15 2.67 1umsA4 PHE 210 HB3 -0.41 0.01 -0.02 -0.04 3.06 2.59 1umsA4 PHE 210 HD2 -0.58 0.10 -0.10 -0.04 7.28 6.67 1umsA4 PHE 210 HE2 -0.12 0.02 -0.02 -0.04 7.38 7.21 1umsA4 PHE 210 HZ 0.15 -0.01 -0.01 -0.04 7.32 7.42 1umsA4 HIS 211 H -0.67 0.06 0.07 -0.55 8.41 7.32 1umsA4 HIS 211 HA -0.09 -0.04 0.40 -0.75 4.63 4.15 1umsA4 HIS 211 HB2 -0.24 0.04 0.02 -0.04 3.26 3.04 1umsA4 HIS 211 HB3 -0.10 0.05 -0.01 -0.04 3.20 3.09 1umsA4 HIS 211 HD2 -0.15 0.04 0.08 -0.04 6.97 6.90 1umsA4 HIS 211 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 1umsA4 SER 212 H 0.10 0.21 0.17 -0.55 8.46 8.39 1umsA4 SER 212 HA 0.06 0.19 0.55 -0.75 4.49 4.53 1umsA4 SER 212 HB2 0.07 -0.22 -0.05 -0.04 3.95 3.71 1umsA4 SER 212 HB3 0.04 -0.11 0.12 -0.04 3.93 3.94 1umsA4 ALA 213 H 0.02 0.13 0.01 -0.55 8.40 8.02 1umsA4 ALA 213 HA 0.00 0.18 0.59 -0.75 4.34 4.35 1umsA4 ALA 213 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.39 1umsA4 ASN 214 H 0.06 0.28 0.05 -0.55 8.53 8.38 1umsA4 ASN 214 HA 0.04 0.23 0.60 -0.75 4.76 4.87 1umsA4 ASN 214 HB2 0.03 -0.20 0.01 -0.04 2.88 2.68 1umsA4 ASN 214 HB3 0.02 0.07 0.19 -0.04 2.79 3.02 1umsA4 ASN 214 HD21 0.01 0.09 0.13 -0.04 7.03 7.22 1umsA4 ASN 214 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1umsA4 THR 215 H 0.02 0.15 0.16 -0.55 8.28 8.06 1umsA4 THR 215 HA 0.11 0.14 0.43 -0.75 4.39 4.31 1umsA4 THR 215 HB -0.14 0.13 0.06 -0.04 4.32 4.34 1umsA4 THR 215 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1umsA4 GLU 216 H -0.08 0.00 0.07 -0.55 8.60 8.05 1umsA4 GLU 216 HA -0.32 0.15 0.34 -0.75 4.29 3.71 1umsA4 GLU 216 HB2 -0.13 0.35 0.09 -0.04 2.09 2.36 1umsA4 GLU 216 HB3 -0.11 -0.06 0.13 -0.04 1.99 1.91 1umsA4 GLU 216 HG2 -0.02 -0.33 0.01 -0.04 2.34 1.96 1umsA4 GLU 216 HG3 0.01 0.03 -0.38 -0.04 2.34 1.96 1umsA4 ALA 217 H 0.02 -0.10 -0.38 -0.55 8.40 7.39 1umsA4 ALA 217 HA 0.07 -0.12 0.03 -0.75 4.34 3.57 1umsA4 ALA 217 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 1umsA4 LEU 218 H -0.03 -0.14 0.20 -0.55 8.37 7.85 1umsA4 LEU 218 HA 0.07 0.18 0.54 -0.75 4.35 4.39 1umsA4 LEU 218 HB2 -0.27 -0.14 0.09 -0.04 1.64 1.28 1umsA4 LEU 218 HB3 -0.12 0.13 -0.17 -0.04 1.64 1.44 1umsA4 LEU 218 HG -0.21 -0.07 -0.24 -0.04 1.64 1.08 1umsA4 LEU 218 HD13 -1.32 -0.02 -0.06 -0.04 0.93 -0.52 1umsA4 LEU 218 HD23 -0.80 -0.00 -0.04 -0.04 0.89 0.01 1umsA4 MET 219 H 0.03 -0.27 -0.20 -0.55 8.47 7.49 1umsA4 MET 219 HA 0.01 0.20 0.44 -0.75 4.52 4.42 1umsA4 MET 219 HB2 0.05 -0.20 -0.04 -0.04 2.15 1.92 1umsA4 MET 219 HB3 0.05 0.03 -0.08 -0.04 2.03 1.99 1umsA4 MET 219 HG2 0.11 0.29 -0.44 -0.04 2.63 2.55 1umsA4 MET 219 HG3 0.07 -0.02 -0.10 -0.04 2.56 2.48 1umsA4 MET 219 HE3 0.14 0.06 -0.26 -0.04 2.10 2.00 1umsA4 TYR 220 H 0.14 -0.07 -0.64 -0.55 8.29 7.16 1umsA4 TYR 220 HA -0.03 0.03 0.41 -0.75 4.56 4.21 1umsA4 TYR 220 HB2 -0.04 -0.00 -0.06 -0.04 3.06 2.92 1umsA4 TYR 220 HB3 -0.04 0.12 -0.02 -0.04 2.98 3.01 1umsA4 TYR 220 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.12 1umsA4 TYR 220 HE2 -0.01 -0.17 -0.25 -0.04 6.85 6.37 1umsA4 PRO 221 HA -0.29 0.05 0.37 -0.51 4.44 4.06 1umsA4 PRO 221 HB2 -0.92 -0.01 -0.05 -0.04 2.28 1.27 1umsA4 PRO 221 HB3 -0.32 -0.01 0.05 -0.04 2.02 1.70 1umsA4 PRO 221 HG2 -0.41 0.02 0.06 -0.04 2.03 1.65 1umsA4 PRO 221 HG3 -0.27 0.04 0.12 -0.04 2.03 1.88 1umsA4 PRO 221 HD2 -0.75 0.13 0.22 -0.04 3.68 3.24 1umsA4 PRO 221 HD3 -0.25 0.15 0.22 -0.04 3.65 3.73 1umsA4 LEU 222 H -0.23 0.25 -0.47 -0.55 8.37 7.37 1umsA4 LEU 222 HA -0.03 0.13 0.51 -0.75 4.35 4.21 1umsA4 LEU 222 HB2 -0.03 0.09 -0.56 -0.04 1.64 1.10 1umsA4 LEU 222 HB3 0.20 -0.12 -0.07 -0.04 1.64 1.61 1umsA4 LEU 222 HG 0.03 0.21 0.10 -0.04 1.64 1.94 1umsA4 LEU 222 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 1umsA4 LEU 222 HD23 0.24 0.05 0.06 -0.04 0.89 1.20 1umsA4 TYR 223 H 0.23 0.20 0.11 -0.55 8.29 8.28 1umsA4 TYR 223 HA 0.17 0.06 0.47 -0.75 4.56 4.51 1umsA4 TYR 223 HB2 0.11 0.08 0.15 -0.04 3.06 3.36 1umsA4 TYR 223 HB3 0.13 0.01 -0.07 -0.04 2.98 3.01 1umsA4 TYR 223 HD2 0.15 0.09 0.11 -0.04 7.15 7.45 1umsA4 TYR 223 HE2 0.21 -0.05 0.16 -0.04 6.85 7.13 1umsA4 HIS 224 H 0.32 0.05 -0.13 -0.55 8.41 8.11 1umsA4 HIS 224 HA 0.06 0.12 0.54 -0.75 4.63 4.59 1umsA4 HIS 224 HB2 0.10 -0.01 0.05 -0.04 3.26 3.36 1umsA4 HIS 224 HB3 0.15 0.01 0.07 -0.04 3.20 3.39 1umsA4 HIS 224 HD2 0.08 0.00 0.01 -0.04 6.97 7.02 1umsA4 HIS 224 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1umsA4 SER 225 H -0.04 0.46 -0.62 -0.55 8.46 7.71 1umsA4 SER 225 HA -0.50 0.18 0.30 -0.75 4.49 3.71 1umsA4 SER 225 HB2 0.03 0.12 0.11 -0.04 3.95 4.17 1umsA4 SER 225 HB3 -0.08 -0.33 0.19 -0.04 3.93 3.67 1umsA4 LEU 226 H -0.30 -0.07 0.06 -0.55 8.37 7.52 1umsA4 LEU 226 HA -0.35 0.07 0.22 -0.75 4.35 3.54 1umsA4 LEU 226 HB2 -0.34 -0.02 0.08 -0.04 1.64 1.32 1umsA4 LEU 226 HB3 -0.41 0.17 0.32 -0.04 1.64 1.68 1umsA4 LEU 226 HG -0.64 0.25 -0.30 -0.04 1.64 0.91 1umsA4 LEU 226 HD13 -1.51 -0.11 -0.22 -0.04 0.93 -0.96 1umsA4 LEU 226 HD23 -0.42 0.03 0.04 -0.04 0.89 0.50 1umsA4 THR 227 H -0.28 -0.03 0.12 -0.55 8.28 7.55 1umsA4 THR 227 HA -0.09 -0.02 0.29 -0.75 4.39 3.81 1umsA4 THR 227 HB -0.13 0.10 0.17 -0.04 4.32 4.41 1umsA4 THR 227 HG23 -0.61 -0.02 0.06 -0.04 1.22 0.61 1umsA4 ASP 228 H -0.11 0.11 -0.27 -0.55 8.40 7.58 1umsA4 ASP 228 HA -0.03 0.18 0.71 -0.75 4.63 4.73 1umsA4 ASP 228 HB2 -0.09 0.21 -0.03 -0.04 2.71 2.76 1umsA4 ASP 228 HB3 -0.08 0.02 0.07 -0.04 2.70 2.67 1umsA4 LEU 229 H 0.00 0.25 -0.20 -0.55 8.37 7.88 1umsA4 LEU 229 HA 0.17 -0.07 0.52 -0.75 4.35 4.22 1umsA4 LEU 229 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.60 1umsA4 LEU 229 HB3 0.16 0.07 0.11 -0.04 1.64 1.94 1umsA4 LEU 229 HG -0.14 -0.07 -0.79 -0.04 1.64 0.60 1umsA4 LEU 229 HD13 -0.22 -0.08 -0.13 -0.04 0.93 0.46 1umsA4 LEU 229 HD23 -0.93 0.01 -0.01 -0.04 0.89 -0.08 1umsA4 THR 230 H 0.10 0.11 0.24 -0.55 8.28 8.18 1umsA4 THR 230 HA 0.03 0.14 0.48 -0.75 4.39 4.29 1umsA4 THR 230 HB 0.03 0.06 -0.07 -0.04 4.32 4.29 1umsA4 THR 230 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1umsA4 ARG 231 H 0.10 0.08 0.10 -0.55 8.46 8.19 1umsA4 ARG 231 HA 0.13 0.05 0.39 -0.75 4.34 4.15 1umsA4 ARG 231 HB2 0.08 0.02 0.13 -0.04 1.90 2.08 1umsA4 ARG 231 HB3 0.07 0.16 0.13 -0.04 1.80 2.11 1umsA4 ARG 231 HG2 0.05 -0.08 -0.28 -0.04 1.67 1.32 1umsA4 ARG 231 HG3 0.05 0.03 0.04 -0.04 1.67 1.75 1umsA4 ARG 231 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1umsA4 ARG 231 HD3 0.04 0.04 -0.04 -0.04 3.22 3.21 1umsA4 PHE 232 H 0.31 0.05 0.10 -0.55 8.34 8.24 1umsA4 PHE 232 HA 0.07 0.18 0.36 -0.75 4.62 4.48 1umsA4 PHE 232 HB2 0.14 -0.08 -0.19 -0.04 3.15 2.97 1umsA4 PHE 232 HB3 0.46 -0.09 0.01 -0.04 3.06 3.40 1umsA4 PHE 232 HD2 0.14 -0.10 -0.59 -0.04 7.28 6.69 1umsA4 PHE 232 HE2 -0.01 -0.10 -0.18 -0.04 7.38 7.05 1umsA4 PHE 232 HZ 0.11 0.05 -0.10 -0.04 7.32 7.33 1umsA4 ARG 233 H 0.46 -0.07 -0.17 -0.55 8.46 8.13 1umsA4 ARG 233 HA 0.25 -0.06 0.26 -0.75 4.34 4.04 1umsA4 ARG 233 HB2 0.13 0.02 -0.17 -0.04 1.90 1.84 1umsA4 ARG 233 HB3 0.10 0.17 0.15 -0.04 1.80 2.17 1umsA4 ARG 233 HG2 0.08 0.13 -0.19 -0.04 1.67 1.65 1umsA4 ARG 233 HG3 0.11 -0.04 -0.06 -0.04 1.67 1.63 1umsA4 ARG 233 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1umsA4 ARG 233 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1umsA4 LEU 234 H 0.15 0.07 -0.04 -0.55 8.37 8.00 1umsA4 LEU 234 HA 0.18 0.16 0.15 -0.75 4.35 4.09 1umsA4 LEU 234 HB2 -0.14 0.08 0.05 -0.04 1.64 1.59 1umsA4 LEU 234 HB3 -0.35 -0.22 0.17 -0.04 1.64 1.19 1umsA4 LEU 234 HG -1.72 0.01 -0.07 -0.04 1.64 -0.17 1umsA4 LEU 234 HD13 0.27 0.01 -0.08 -0.04 0.93 1.09 1umsA4 LEU 234 HD23 -0.74 0.02 0.01 -0.04 0.89 0.14 1umsA4 SER 235 H -0.04 -0.08 0.17 -0.55 8.46 7.96 1umsA4 SER 235 HA 0.03 0.08 0.30 -0.75 4.49 4.15 1umsA4 SER 235 HB2 0.04 0.08 0.13 -0.04 3.95 4.16 1umsA4 SER 235 HB3 0.02 -0.20 0.20 -0.04 3.93 3.90 1umsA4 GLN 236 H 0.02 0.14 0.15 -0.55 8.47 8.23 1umsA4 GLN 236 HA 0.01 0.19 0.54 -0.75 4.36 4.35 1umsA4 GLN 236 HB2 0.01 -0.00 0.15 -0.04 2.15 2.27 1umsA4 GLN 236 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1umsA4 GLN 236 HG2 0.00 0.03 0.11 -0.04 2.40 2.50 1umsA4 GLN 236 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 1umsA4 GLN 236 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.79 1umsA4 GLN 236 HE22 -0.04 0.08 -0.09 -0.04 7.69 7.60 1umsA4 ASP 237 H 0.02 -0.12 -0.33 -0.55 8.40 7.42 1umsA4 ASP 237 HA -0.10 0.24 0.54 -0.75 4.63 4.55 1umsA4 ASP 237 HB2 -0.03 -0.13 0.02 -0.04 2.71 2.53 1umsA4 ASP 237 HB3 0.13 0.11 -0.10 -0.04 2.70 2.80 1umsA4 ASP 238 H 0.05 -0.17 -0.43 -0.55 8.40 7.30 1umsA4 ASP 238 HA 0.10 0.10 0.40 -0.75 4.63 4.47 1umsA4 ASP 238 HB2 -0.06 -0.04 0.06 -0.04 2.71 2.64 1umsA4 ASP 238 HB3 -0.01 -0.20 0.02 -0.04 2.70 2.48 1umsA4 ILE 239 H 0.02 0.18 -0.57 -0.55 8.25 7.33 1umsA4 ILE 239 HA 0.02 0.06 0.49 -0.75 4.18 4.00 1umsA4 ILE 239 HB 0.01 0.18 0.13 -0.04 1.89 2.16 1umsA4 ILE 239 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.46 1umsA4 ILE 239 HG13 0.03 0.10 0.03 -0.04 1.21 1.33 1umsA4 ILE 239 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 1umsA4 ILE 239 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 1umsA4 ASN 240 H -0.01 0.29 -0.26 -0.55 8.53 8.01 1umsA4 ASN 240 HA -0.00 0.14 0.41 -0.75 4.76 4.55 1umsA4 ASN 240 HB2 -0.07 0.01 0.20 -0.04 2.88 2.98 1umsA4 ASN 240 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 1umsA4 ASN 240 HD21 -0.00 0.07 -0.06 -0.04 7.03 7.00 1umsA4 ASN 240 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1umsA4 GLY 241 H 0.04 0.20 -0.85 -0.55 8.43 7.28 1umsA4 GLY 241 HA2 0.38 0.14 0.46 -0.51 4.01 4.48 1umsA4 GLY 241 HA3 0.36 0.11 0.22 -0.51 4.01 4.19 1umsA4 ILE 242 H 0.06 0.68 0.16 -0.55 8.25 8.59 1umsA4 ILE 242 HA 0.08 0.02 0.59 -0.75 4.18 4.11 1umsA4 ILE 242 HB 0.05 0.17 0.15 -0.04 1.89 2.22 1umsA4 ILE 242 HG12 0.04 -0.04 0.16 -0.04 1.49 1.60 1umsA4 ILE 242 HG13 0.02 -0.07 0.07 -0.04 1.21 1.20 1umsA4 ILE 242 HG23 0.15 -0.00 0.11 -0.04 0.93 1.14 1umsA4 ILE 242 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.82 1umsA4 GLN 243 H -0.12 0.30 -0.05 -0.55 8.47 8.06 1umsA4 GLN 243 HA -0.93 0.13 0.44 -0.75 4.36 3.24 1umsA4 GLN 243 HB2 -0.24 0.10 0.13 -0.04 2.15 2.10 1umsA4 GLN 243 HB3 -0.44 0.00 0.15 -0.04 2.02 1.69 1umsA4 GLN 243 HG2 -0.04 -0.05 0.14 -0.04 2.40 2.41 1umsA4 GLN 243 HG3 -0.00 -0.06 0.05 -0.04 2.39 2.34 1umsA4 GLN 243 HE21 0.04 -0.24 -0.52 -0.04 6.97 6.21 1umsA4 GLN 243 HE22 0.20 0.54 -0.36 -0.04 7.69 8.03 1umsA4 SER 244 H -0.21 0.03 -1.27 -0.55 8.46 6.46 1umsA4 SER 244 HA -0.04 0.15 0.44 -0.75 4.49 4.28 1umsA4 SER 244 HB2 0.17 0.11 -0.14 -0.04 3.95 4.05 1umsA4 SER 244 HB3 0.07 -0.08 -0.25 -0.04 3.93 3.63 1umsA4 LEU 245 H 0.07 0.19 0.10 -0.55 8.37 8.19 1umsA4 LEU 245 HA 0.15 0.13 0.44 -0.75 4.35 4.32 1umsA4 LEU 245 HB2 0.15 0.01 0.20 -0.04 1.64 1.96 1umsA4 LEU 245 HB3 0.18 0.02 0.00 -0.04 1.64 1.81 1umsA4 LEU 245 HG 0.21 -0.06 0.07 -0.04 1.64 1.82 1umsA4 LEU 245 HD13 0.28 -0.00 -0.01 -0.04 0.93 1.15 1umsA4 LEU 245 HD23 0.12 -0.01 0.04 -0.04 0.89 0.99 1umsA4 TYR 246 H 0.26 0.31 -0.10 -0.55 8.29 8.20 1umsA4 TYR 246 HA 0.04 -0.02 0.26 -0.75 4.56 4.09 1umsA4 TYR 246 HB2 0.04 0.02 0.16 -0.04 3.06 3.24 1umsA4 TYR 246 HB3 0.06 0.03 0.16 -0.04 2.98 3.20 1umsA4 TYR 246 HD2 0.06 0.06 -0.46 -0.04 7.15 6.76 1umsA4 TYR 246 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1umsA4 GLY 247 H 0.27 0.42 -1.05 -0.55 8.43 7.52 1umsA4 GLY 247 HA2 0.16 -0.05 0.28 -0.51 4.01 3.90 1umsA4 GLY 247 HA3 0.10 0.05 0.20 -0.51 4.01 3.85 1umsA4 PRO 248 HA -0.02 0.03 0.13 -0.51 4.44 4.06 1umsA4 PRO 248 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 1umsA4 PRO 248 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.99 1umsA4 PRO 248 HG2 0.03 0.00 -0.00 -0.04 2.03 2.02 1umsA4 PRO 248 HG3 0.03 0.01 -0.01 -0.04 2.03 2.01 1umsA4 PRO 248 HD2 0.00 0.17 -0.22 -0.04 3.68 3.59 1umsA4 PRO 248 HD3 0.05 0.11 -0.18 -0.04 3.65 3.59