============================================================================= 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 -12.795 -2.937 6.827 -99.200 -91.000 PHE 4 1.000 -17.368 -5.712 4.771 -99.200 -91.000 TRP 10 1.040 -11.002 -1.846 -8.829 -99.200 -91.000 TRP6 10 1.020 -10.706 -0.650 -10.890 -99.200 -91.000 HIS 14 0.900 -7.710 -12.284 -12.956 -99.200 -91.000 TYR 17 0.840 2.461 -1.174 -8.216 -99.200 -91.000 TYR 22 0.840 8.133 5.314 -10.889 -99.200 -91.000 TRP 42 1.040 -1.680 -6.186 -0.460 -99.200 -91.000 TRP6 42 1.020 -4.001 -5.976 -0.020 -99.200 -91.000 PHE 50 1.000 -3.852 -6.477 -5.618 -99.200 -91.000 TYR 54 0.840 -0.753 -6.024 -15.036 -99.200 -91.000 PHE 64 1.000 6.831 8.060 -5.216 -99.200 -91.000 HIS 69 0.900 -0.118 16.782 -1.340 -99.200 -91.000 PHE 72 1.000 -7.084 11.671 4.451 -99.200 -91.000 TYR 73 0.840 -1.983 8.629 8.340 -99.200 -91.000 PHE 75 1.000 5.776 18.784 6.098 -99.200 -91.000 HIS 84 0.900 0.948 13.295 1.795 -99.200 -91.000 TYR 86 0.840 -6.592 11.203 -0.359 -99.200 -91.000 HIS 97 0.900 -1.432 12.394 -2.169 -99.200 -91.000 PHE 98 1.000 3.171 4.890 -1.296 -99.200 -91.000 TRP 104 1.040 10.175 6.933 0.260 -99.200 -91.000 TRP6 104 1.020 8.739 6.091 1.961 -99.200 -91.000 PHE 114 1.000 7.141 -4.822 1.077 -99.200 -91.000 HIS 119 0.900 -1.101 1.707 7.334 -99.200 -91.000 HIS 123 0.900 -4.238 3.595 5.322 -99.200 -91.000 PHE 128 1.000 -8.816 3.155 6.951 -99.200 -91.000 HIS 129 0.900 -6.405 3.102 10.288 -99.200 -91.000 TYR 138 0.840 4.806 -5.340 12.721 -99.200 -91.000 TYR 141 0.840 10.337 -0.368 7.076 -99.200 -91.000 HIS 142 0.900 10.727 -1.169 14.080 -99.200 -91.000 PHE 150 1.000 3.638 -8.088 5.390 -99.200 -91.000 TYR 164 0.840 -11.299 -15.611 0.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA11 PHE 83 HA 0.02 -0.12 0.16 -0.75 4.62 3.92 1umsA11 PHE 83 HB2 0.13 -0.14 0.13 -0.04 3.15 3.23 1umsA11 PHE 83 HB3 0.15 -0.06 0.06 -0.04 3.06 3.17 1umsA11 PHE 83 HD2 0.24 -0.15 0.01 -0.04 7.28 7.34 1umsA11 PHE 83 HE2 0.25 -0.13 -0.12 -0.04 7.38 7.34 1umsA11 PHE 83 HZ 0.25 0.01 -0.10 -0.04 7.32 7.44 1umsA11 ARG 84 H 0.03 -0.03 0.10 -0.55 8.46 8.01 1umsA11 ARG 84 HA -0.37 0.06 0.50 -0.75 4.34 3.77 1umsA11 ARG 84 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 1umsA11 ARG 84 HB3 -0.18 -0.06 0.22 -0.04 1.80 1.74 1umsA11 ARG 84 HG2 -0.24 -0.02 0.10 -0.04 1.67 1.47 1umsA11 ARG 84 HG3 -0.39 -0.00 0.15 -0.04 1.67 1.38 1umsA11 ARG 84 HD2 -0.22 -0.04 0.09 -0.04 3.22 3.01 1umsA11 ARG 84 HD3 -0.18 0.03 0.17 -0.04 3.22 3.20 1umsA11 THR 85 H -0.31 -0.03 0.15 -0.55 8.28 7.54 1umsA11 THR 85 HA -0.15 -0.10 0.31 -0.75 4.39 3.70 1umsA11 THR 85 HB -0.11 0.29 -0.06 -0.04 4.32 4.40 1umsA11 THR 85 HG23 0.18 0.01 -0.05 -0.04 1.22 1.32 1umsA11 PHE 86 H 0.02 -0.06 -0.01 -0.55 8.34 7.74 1umsA11 PHE 86 HA -0.01 -0.17 0.21 -0.75 4.62 3.89 1umsA11 PHE 86 HB2 -0.01 -0.07 0.01 -0.04 3.15 3.04 1umsA11 PHE 86 HB3 -0.02 -0.04 -0.13 -0.04 3.06 2.84 1umsA11 PHE 86 HD2 -0.11 -0.07 -0.28 -0.04 7.28 6.78 1umsA11 PHE 86 HE2 -0.14 -0.04 -0.07 -0.04 7.38 7.10 1umsA11 PHE 86 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.18 1umsA11 PRO 87 HA 0.17 -0.04 0.36 -0.51 4.44 4.42 1umsA11 PRO 87 HB2 0.11 0.03 0.11 -0.04 2.28 2.48 1umsA11 PRO 87 HB3 0.21 0.03 0.09 -0.04 2.02 2.30 1umsA11 PRO 87 HG2 0.08 0.03 -0.03 -0.04 2.03 2.07 1umsA11 PRO 87 HG3 0.15 0.01 0.03 -0.04 2.03 2.17 1umsA11 PRO 87 HD2 0.03 0.09 0.37 -0.04 3.68 4.13 1umsA11 PRO 87 HD3 0.13 0.17 0.07 -0.04 3.65 3.98 1umsA11 GLY 88 H 0.10 0.16 0.19 -0.55 8.43 8.34 1umsA11 GLY 88 HA2 0.07 -0.02 0.42 -0.51 4.01 3.97 1umsA11 GLY 88 HA3 0.05 0.08 0.55 -0.51 4.01 4.17 1umsA11 ILE 89 H 0.08 -0.24 -0.88 -0.55 8.25 6.65 1umsA11 ILE 89 HA 0.08 -0.17 0.13 -0.75 4.18 3.47 1umsA11 ILE 89 HB 0.07 0.31 0.47 -0.04 1.89 2.70 1umsA11 ILE 89 HG12 0.06 -0.27 0.19 -0.04 1.49 1.43 1umsA11 ILE 89 HG13 0.07 -0.05 -0.24 -0.04 1.21 0.96 1umsA11 ILE 89 HG23 0.13 -0.09 -0.09 -0.04 0.93 0.84 1umsA11 ILE 89 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 1umsA11 PRO 90 HA -0.07 0.10 0.41 -0.51 4.44 4.36 1umsA11 PRO 90 HB2 0.10 0.06 0.05 -0.04 2.28 2.45 1umsA11 PRO 90 HB3 -0.03 -0.04 0.20 -0.04 2.02 2.10 1umsA11 PRO 90 HG2 0.09 0.23 0.14 -0.04 2.03 2.45 1umsA11 PRO 90 HG3 0.01 -0.05 0.10 -0.04 2.03 2.05 1umsA11 PRO 90 HD2 0.09 0.14 0.21 -0.04 3.68 4.07 1umsA11 PRO 90 HD3 0.06 -0.10 0.04 -0.04 3.65 3.61 1umsA11 LYS 91 H -0.13 0.06 0.06 -0.55 8.42 7.85 1umsA11 LYS 91 HA -0.15 0.20 0.44 -0.75 4.32 4.06 1umsA11 LYS 91 HB2 -0.39 -0.06 0.20 -0.04 1.87 1.59 1umsA11 LYS 91 HB3 -0.34 0.02 0.17 -0.04 1.79 1.60 1umsA11 LYS 91 HG2 -0.16 0.10 -0.03 -0.04 1.46 1.33 1umsA11 LYS 91 HG3 -0.17 -0.06 0.03 -0.04 1.46 1.23 1umsA11 LYS 91 HD2 -0.19 -0.12 0.13 -0.04 1.69 1.47 1umsA11 LYS 91 HD3 -0.19 0.02 0.06 -0.04 1.68 1.53 1umsA11 LYS 91 HE2 -0.13 0.06 0.01 -0.04 2.99 2.88 1umsA11 LYS 91 HE3 -0.14 0.01 0.05 -0.04 2.99 2.86 1umsA11 TRP 92 H 0.10 0.67 -0.43 -0.55 7.97 7.76 1umsA11 TRP 92 HA -0.03 0.00 0.53 -0.75 4.62 4.37 1umsA11 TRP 92 HB2 -0.06 0.06 -0.11 -0.04 3.23 3.08 1umsA11 TRP 92 HB3 -0.05 -0.10 -0.00 -0.04 3.23 3.04 1umsA11 TRP 92 HD1 -0.10 -0.03 -0.17 -0.04 7.22 6.89 1umsA11 TRP 92 HE1 -0.09 -0.02 -0.02 -0.04 10.20 10.04 1umsA11 TRP 92 HE3 -0.03 -0.10 0.10 -0.04 7.59 7.52 1umsA11 TRP 92 HZ2 -0.05 0.06 -0.43 -0.04 7.44 6.98 1umsA11 TRP 92 HZ3 -0.02 -0.04 0.01 -0.04 7.13 7.03 1umsA11 TRP 92 HH2 -0.03 0.11 -0.08 -0.04 7.19 7.15 1umsA11 ARG 93 H 0.29 0.03 0.14 -0.55 8.46 8.36 1umsA11 ARG 93 HA 0.09 0.26 0.70 -0.75 4.34 4.64 1umsA11 ARG 93 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 1umsA11 ARG 93 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 1umsA11 ARG 93 HG2 0.16 -0.05 0.10 -0.04 1.67 1.84 1umsA11 ARG 93 HG3 0.09 0.01 -0.08 -0.04 1.67 1.66 1umsA11 ARG 93 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 1umsA11 ARG 93 HD3 0.07 -0.02 -0.00 -0.04 3.22 3.22 1umsA11 LYS 94 H 0.13 -0.10 0.03 -0.55 8.42 7.92 1umsA11 LYS 94 HA 0.03 0.11 0.46 -0.75 4.32 4.17 1umsA11 LYS 94 HB2 -0.21 -0.04 -0.02 -0.04 1.87 1.56 1umsA11 LYS 94 HB3 -0.07 0.04 -0.00 -0.04 1.79 1.72 1umsA11 LYS 94 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1umsA11 LYS 94 HG3 0.04 -0.10 0.04 -0.04 1.46 1.41 1umsA11 LYS 94 HD2 -0.19 -0.03 0.01 -0.04 1.69 1.44 1umsA11 LYS 94 HD3 -0.08 0.11 0.02 -0.04 1.68 1.69 1umsA11 LYS 94 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1umsA11 LYS 94 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 1umsA11 THR 95 H 0.01 0.19 -0.02 -0.55 8.28 7.90 1umsA11 THR 95 HA -0.18 0.10 0.55 -0.75 4.39 4.10 1umsA11 THR 95 HB -0.22 0.06 0.05 -0.04 4.32 4.17 1umsA11 THR 95 HG23 -0.07 0.00 -0.31 -0.04 1.22 0.81 1umsA11 HIS 96 H -0.16 0.14 -0.45 -0.55 8.41 7.39 1umsA11 HIS 96 HA -0.07 0.02 0.46 -0.75 4.63 4.29 1umsA11 HIS 96 HB2 -0.11 -0.10 0.12 -0.04 3.26 3.12 1umsA11 HIS 96 HB3 -0.11 0.11 0.13 -0.04 3.20 3.29 1umsA11 HIS 96 HD2 -0.05 -0.19 -0.18 -0.04 6.97 6.50 1umsA11 HIS 96 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.71 1umsA11 LEU 97 H -0.17 -0.00 -0.22 -0.55 8.37 7.43 1umsA11 LEU 97 HA -0.28 0.20 0.76 -0.75 4.35 4.28 1umsA11 LEU 97 HB2 -0.61 -0.01 -0.04 -0.04 1.64 0.93 1umsA11 LEU 97 HB3 -0.52 -0.02 0.11 -0.04 1.64 1.17 1umsA11 LEU 97 HG -0.57 -0.05 -0.53 -0.04 1.64 0.45 1umsA11 LEU 97 HD13 -0.71 0.03 -0.13 -0.04 0.93 0.07 1umsA11 LEU 97 HD23 -1.79 0.00 0.00 -0.04 0.89 -0.94 1umsA11 THR 98 H -0.21 0.12 0.18 -0.55 8.28 7.82 1umsA11 THR 98 HA 0.06 0.42 1.01 -0.75 4.39 5.13 1umsA11 THR 98 HB 0.05 0.03 -0.22 -0.04 4.32 4.14 1umsA11 THR 98 HG23 -0.09 -0.04 -0.18 -0.04 1.22 0.86 1umsA11 TYR 99 H -0.19 0.48 0.25 -0.55 8.29 8.28 1umsA11 TYR 99 HA -0.06 0.18 0.76 -0.75 4.56 4.68 1umsA11 TYR 99 HB2 -0.11 0.21 0.13 -0.04 3.06 3.24 1umsA11 TYR 99 HB3 -0.08 0.00 -0.17 -0.04 2.98 2.69 1umsA11 TYR 99 HD2 -0.14 0.05 -0.32 -0.04 7.15 6.70 1umsA11 TYR 99 HE2 -0.13 -0.03 -0.03 -0.04 6.85 6.62 1umsA11 ARG 100 H 0.05 0.44 0.22 -0.55 8.46 8.61 1umsA11 ARG 100 HA -0.43 0.02 0.66 -0.75 4.34 3.84 1umsA11 ARG 100 HB2 -0.19 0.09 -0.21 -0.04 1.90 1.56 1umsA11 ARG 100 HB3 -0.10 -0.04 0.03 -0.04 1.80 1.66 1umsA11 ARG 100 HG2 -0.12 0.09 -0.22 -0.04 1.67 1.38 1umsA11 ARG 100 HG3 -0.12 0.04 0.01 -0.04 1.67 1.55 1umsA11 ARG 100 HD2 -0.06 -0.14 -0.29 -0.04 3.22 2.69 1umsA11 ARG 100 HD3 -0.03 0.08 -0.11 -0.04 3.22 3.12 1umsA11 ILE 101 H -0.17 0.16 0.08 -0.55 8.25 7.77 1umsA11 ILE 101 HA -0.12 -0.03 0.65 -0.75 4.18 3.92 1umsA11 ILE 101 HB -0.62 -0.01 -0.07 -0.04 1.89 1.15 1umsA11 ILE 101 HG12 -0.03 -0.02 0.10 -0.04 1.49 1.50 1umsA11 ILE 101 HG13 -0.59 0.10 0.08 -0.04 1.21 0.76 1umsA11 ILE 101 HG23 0.07 -0.01 -0.00 -0.04 0.93 0.94 1umsA11 ILE 101 HD13 -0.35 0.01 -0.06 -0.04 0.88 0.43 1umsA11 VAL 102 H -0.08 0.01 0.09 -0.55 8.24 7.71 1umsA11 VAL 102 HA 0.01 0.17 0.35 -0.75 4.13 3.90 1umsA11 VAL 102 HB -0.07 -0.13 -0.09 -0.04 2.12 1.79 1umsA11 VAL 102 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.92 1umsA11 VAL 102 HG23 -0.09 0.00 0.08 -0.04 0.95 0.91 1umsA11 ASN 103 H 0.23 -0.16 -0.04 -0.55 8.53 8.01 1umsA11 ASN 103 HA 0.14 0.31 0.78 -0.75 4.76 5.23 1umsA11 ASN 103 HB2 0.41 -0.30 0.19 -0.04 2.88 3.14 1umsA11 ASN 103 HB3 0.18 0.19 -0.07 -0.04 2.79 3.04 1umsA11 ASN 103 HD21 0.09 0.08 0.03 -0.04 7.03 7.19 1umsA11 ASN 103 HD22 0.07 0.04 -0.01 -0.04 7.74 7.81 1umsA11 TYR 104 H 0.09 -0.17 -0.00 -0.55 8.29 7.66 1umsA11 TYR 104 HA -1.38 -0.12 0.33 -0.75 4.56 2.63 1umsA11 TYR 104 HB2 -0.18 0.28 0.36 -0.04 3.06 3.48 1umsA11 TYR 104 HB3 -0.29 0.02 0.04 -0.04 2.98 2.71 1umsA11 TYR 104 HD2 -0.09 0.04 -0.32 -0.04 7.15 6.74 1umsA11 TYR 104 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.75 1umsA11 THR 105 H -1.94 -0.05 0.12 -0.55 8.28 5.87 1umsA11 THR 105 HA -0.02 0.23 0.57 -0.75 4.39 4.42 1umsA11 THR 105 HB 0.44 -0.15 0.14 -0.04 4.32 4.71 1umsA11 THR 105 HG23 0.35 -0.03 -0.14 -0.04 1.22 1.36 1umsA11 PRO 106 HA 0.01 0.09 0.54 -0.51 4.44 4.57 1umsA11 PRO 106 HB2 0.03 0.04 0.20 -0.04 2.28 2.51 1umsA11 PRO 106 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1umsA11 PRO 106 HG2 0.06 0.07 0.11 -0.04 2.03 2.22 1umsA11 PRO 106 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1umsA11 PRO 106 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 1umsA11 PRO 106 HD3 0.02 0.19 0.16 -0.04 3.65 3.99 1umsA11 ASP 107 H 0.09 0.37 -0.43 -0.55 8.40 7.87 1umsA11 ASP 107 HA 0.15 0.20 0.58 -0.75 4.63 4.80 1umsA11 ASP 107 HB2 0.44 -0.14 0.05 -0.04 2.71 3.02 1umsA11 ASP 107 HB3 0.48 0.13 -0.15 -0.04 2.70 3.12 1umsA11 LEU 108 H 0.22 -0.10 -0.00 -0.55 8.37 7.94 1umsA11 LEU 108 HA 0.10 0.23 0.50 -0.75 4.35 4.42 1umsA11 LEU 108 HB2 0.14 -0.12 -0.05 -0.04 1.64 1.57 1umsA11 LEU 108 HB3 0.10 0.04 0.06 -0.04 1.64 1.79 1umsA11 LEU 108 HG 0.25 -0.09 -0.22 -0.04 1.64 1.54 1umsA11 LEU 108 HD13 0.17 -0.04 -0.21 -0.04 0.93 0.81 1umsA11 LEU 108 HD23 0.10 0.01 -0.09 -0.04 0.89 0.88 1umsA11 PRO 109 HA 0.03 0.15 0.60 -0.51 4.44 4.72 1umsA11 PRO 109 HB2 0.05 -0.14 0.04 -0.04 2.28 2.18 1umsA11 PRO 109 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 1umsA11 PRO 109 HG2 0.04 0.09 0.06 -0.04 2.03 2.17 1umsA11 PRO 109 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 1umsA11 PRO 109 HD2 0.06 0.04 0.17 -0.04 3.68 3.92 1umsA11 PRO 109 HD3 0.05 0.25 0.10 -0.04 3.65 4.02 1umsA11 LYS 110 H 0.02 0.29 0.17 -0.55 8.42 8.35 1umsA11 LYS 110 HA 0.18 0.11 0.41 -0.75 4.32 4.26 1umsA11 LYS 110 HB2 -0.04 -0.07 0.13 -0.04 1.87 1.85 1umsA11 LYS 110 HB3 -0.18 0.08 0.03 -0.04 1.79 1.68 1umsA11 LYS 110 HG2 -0.05 -0.02 0.14 -0.04 1.46 1.50 1umsA11 LYS 110 HG3 -0.16 0.07 0.06 -0.04 1.46 1.39 1umsA11 LYS 110 HD2 -0.37 0.04 0.01 -0.04 1.69 1.33 1umsA11 LYS 110 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1umsA11 LYS 110 HE2 -0.13 0.01 -0.00 -0.04 2.99 2.82 1umsA11 LYS 110 HE3 -0.10 0.14 -0.09 -0.04 2.99 2.90 1umsA11 ASP 111 H 0.05 0.17 -0.11 -0.55 8.40 7.96 1umsA11 ASP 111 HA 0.09 0.11 0.38 -0.75 4.63 4.46 1umsA11 ASP 111 HB2 0.04 -0.01 -0.03 -0.04 2.71 2.67 1umsA11 ASP 111 HB3 0.04 0.09 0.01 -0.04 2.70 2.79 1umsA11 ALA 112 H 0.07 0.33 -0.68 -0.55 8.40 7.57 1umsA11 ALA 112 HA 0.06 0.17 0.53 -0.75 4.34 4.35 1umsA11 ALA 112 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 1umsA11 VAL 113 H 0.08 0.53 -0.05 -0.55 8.24 8.25 1umsA11 VAL 113 HA -0.01 -0.09 0.50 -0.75 4.13 3.78 1umsA11 VAL 113 HB 0.08 0.24 0.19 -0.04 2.12 2.58 1umsA11 VAL 113 HG13 0.09 -0.01 -0.01 -0.04 0.97 0.99 1umsA11 VAL 113 HG23 0.07 -0.02 -0.03 -0.04 0.95 0.94 1umsA11 ASP 114 H 0.09 0.49 -0.12 -0.55 8.40 8.31 1umsA11 ASP 114 HA 0.10 -0.00 0.46 -0.75 4.63 4.44 1umsA11 ASP 114 HB2 0.21 0.10 0.07 -0.04 2.71 3.05 1umsA11 ASP 114 HB3 0.11 0.07 0.12 -0.04 2.70 2.96 1umsA11 SER 115 H 0.05 0.37 -0.39 -0.55 8.46 7.94 1umsA11 SER 115 HA -0.00 0.03 0.31 -0.75 4.49 4.07 1umsA11 SER 115 HB2 0.04 0.11 0.14 -0.04 3.95 4.20 1umsA11 SER 115 HB3 0.04 0.03 0.13 -0.04 3.93 4.09 1umsA11 ALA 116 H -0.05 0.09 -0.74 -0.55 8.40 7.15 1umsA11 ALA 116 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1umsA11 ALA 116 HB3 -0.05 -0.04 0.08 -0.04 1.41 1.36 1umsA11 VAL 117 H -0.26 0.38 -0.16 -0.55 8.24 7.65 1umsA11 VAL 117 HA -0.51 -0.01 0.39 -0.75 4.13 3.25 1umsA11 VAL 117 HB -0.46 0.10 0.21 -0.04 2.12 1.92 1umsA11 VAL 117 HG13 -1.11 -0.00 -0.10 -0.04 0.97 -0.29 1umsA11 VAL 117 HG23 -0.10 -0.02 0.02 -0.04 0.95 0.81 1umsA11 GLU 118 H -0.48 0.33 0.05 -0.55 8.60 7.96 1umsA11 GLU 118 HA -0.19 -0.02 0.26 -0.75 4.29 3.59 1umsA11 GLU 118 HB2 0.19 -0.02 0.04 -0.04 2.09 2.25 1umsA11 GLU 118 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1umsA11 GLU 118 HG2 0.02 0.08 -0.14 -0.04 2.34 2.27 1umsA11 GLU 118 HG3 0.12 -0.10 0.07 -0.04 2.34 2.39 1umsA11 LYS 119 H -0.28 0.30 -0.79 -0.55 8.42 7.09 1umsA11 LYS 119 HA -0.03 0.09 0.65 -0.75 4.32 4.27 1umsA11 LYS 119 HB2 -0.32 0.14 0.24 -0.04 1.87 1.90 1umsA11 LYS 119 HB3 0.20 -0.08 0.08 -0.04 1.79 1.95 1umsA11 LYS 119 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 1umsA11 LYS 119 HG3 0.13 -0.07 0.06 -0.04 1.46 1.53 1umsA11 LYS 119 HD2 0.14 -0.01 0.06 -0.04 1.69 1.85 1umsA11 LYS 119 HD3 0.07 0.03 0.07 -0.04 1.68 1.80 1umsA11 LYS 119 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1umsA11 LYS 119 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1umsA11 ALA 120 H -0.86 0.48 0.20 -0.55 8.40 7.68 1umsA11 ALA 120 HA 0.09 -0.03 0.42 -0.75 4.34 4.06 1umsA11 ALA 120 HB3 -0.30 -0.01 0.18 -0.04 1.41 1.24 1umsA11 LEU 121 H -0.32 0.36 -0.25 -0.55 8.37 7.62 1umsA11 LEU 121 HA -0.64 -0.02 0.15 -0.75 4.35 3.08 1umsA11 LEU 121 HB2 -0.37 -0.05 -0.27 -0.04 1.64 0.90 1umsA11 LEU 121 HB3 -0.22 0.25 -0.24 -0.04 1.64 1.38 1umsA11 LEU 121 HG -0.18 -0.09 -0.22 -0.04 1.64 1.10 1umsA11 LEU 121 HD13 -0.73 0.05 -0.38 -0.04 0.93 -0.17 1umsA11 LEU 121 HD23 -0.69 -0.03 -0.31 -0.04 0.89 -0.18 1umsA11 LYS 122 H -0.09 0.39 -0.46 -0.55 8.42 7.71 1umsA11 LYS 122 HA 0.01 0.11 0.49 -0.75 4.32 4.18 1umsA11 LYS 122 HB2 0.00 0.09 0.23 -0.04 1.87 2.16 1umsA11 LYS 122 HB3 0.03 0.07 0.22 -0.04 1.79 2.07 1umsA11 LYS 122 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.31 1umsA11 LYS 122 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 1umsA11 LYS 122 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1umsA11 LYS 122 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1umsA11 LYS 122 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 1umsA11 LYS 122 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 1umsA11 VAL 123 H 0.07 0.45 0.04 -0.55 8.24 8.25 1umsA11 VAL 123 HA 0.06 0.18 0.72 -0.75 4.13 4.34 1umsA11 VAL 123 HB 0.08 0.06 0.08 -0.04 2.12 2.30 1umsA11 VAL 123 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 1umsA11 VAL 123 HG23 0.09 -0.02 -0.29 -0.04 0.95 0.68 1umsA11 TRP 124 H 0.14 0.54 -0.06 -0.55 7.97 8.04 1umsA11 TRP 124 HA -0.04 -0.08 0.36 -0.75 4.62 4.10 1umsA11 TRP 124 HB2 -0.36 -0.03 0.01 -0.04 3.23 2.82 1umsA11 TRP 124 HB3 -0.65 0.08 -0.16 -0.04 3.23 2.46 1umsA11 TRP 124 HD1 -0.25 -0.12 -0.60 -0.04 7.22 6.21 1umsA11 TRP 124 HE1 -0.13 -0.06 -0.08 -0.04 10.20 9.89 1umsA11 TRP 124 HE3 0.31 0.07 0.01 -0.04 7.59 7.94 1umsA11 TRP 124 HZ2 0.03 -0.08 -0.21 -0.04 7.44 7.14 1umsA11 TRP 124 HZ3 0.20 0.08 -0.08 -0.04 7.13 7.28 1umsA11 TRP 124 HH2 0.14 -0.05 -0.28 -0.04 7.19 6.96 1umsA11 GLU 125 H 0.13 0.21 -0.82 -0.55 8.60 7.58 1umsA11 GLU 125 HA 0.45 0.10 0.58 -0.75 4.29 4.67 1umsA11 GLU 125 HB2 0.36 -0.26 -0.04 -0.04 2.09 2.11 1umsA11 GLU 125 HB3 0.13 0.15 0.08 -0.04 1.99 2.31 1umsA11 GLU 125 HG2 0.11 0.17 -0.04 -0.04 2.34 2.54 1umsA11 GLU 125 HG3 0.14 0.03 -0.08 -0.04 2.34 2.39 1umsA11 GLU 126 H 0.12 0.23 -0.22 -0.55 8.60 8.18 1umsA11 GLU 126 HA 0.09 0.08 0.53 -0.75 4.29 4.23 1umsA11 GLU 126 HB2 0.07 0.00 0.19 -0.04 2.09 2.30 1umsA11 GLU 126 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 1umsA11 GLU 126 HG2 0.05 -0.07 0.01 -0.04 2.34 2.28 1umsA11 GLU 126 HG3 0.05 0.00 -0.06 -0.04 2.34 2.29 1umsA11 VAL 127 H 0.09 0.25 -0.19 -0.55 8.24 7.85 1umsA11 VAL 127 HA 0.08 0.03 0.33 -0.75 4.13 3.82 1umsA11 VAL 127 HB -0.04 -0.04 -0.02 -0.04 2.12 1.98 1umsA11 VAL 127 HG13 -0.08 -0.00 -0.06 -0.04 0.97 0.79 1umsA11 VAL 127 HG23 -0.10 -0.04 0.11 -0.04 0.95 0.87 1umsA11 THR 128 H 0.23 0.17 0.06 -0.55 8.28 8.19 1umsA11 THR 128 HA 0.35 0.15 0.65 -0.75 4.39 4.79 1umsA11 THR 128 HB 0.18 0.15 0.29 -0.04 4.32 4.90 1umsA11 THR 128 HG23 0.41 0.00 0.14 -0.04 1.22 1.73 1umsA11 PRO 129 HA 0.01 0.05 0.40 -0.51 4.44 4.39 1umsA11 PRO 129 HB2 0.08 -0.10 -0.10 -0.04 2.28 2.12 1umsA11 PRO 129 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.96 1umsA11 PRO 129 HG2 -0.00 0.15 0.12 -0.04 2.03 2.26 1umsA11 PRO 129 HG3 -0.04 0.03 0.12 -0.04 2.03 2.09 1umsA11 PRO 129 HD2 0.41 0.01 0.34 -0.04 3.68 4.40 1umsA11 PRO 129 HD3 0.10 0.27 0.07 -0.04 3.65 4.04 1umsA11 LEU 130 H 0.09 -0.06 -1.00 -0.55 8.37 6.85 1umsA11 LEU 130 HA -0.21 0.10 0.22 -0.75 4.35 3.71 1umsA11 LEU 130 HB2 -0.02 0.12 -0.04 -0.04 1.64 1.66 1umsA11 LEU 130 HB3 -0.45 -0.21 -0.11 -0.04 1.64 0.83 1umsA11 LEU 130 HG -0.30 -0.06 -0.11 -0.04 1.64 1.13 1umsA11 LEU 130 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 1umsA11 LEU 130 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.06 1umsA11 THR 131 H -0.10 -0.08 -0.17 -0.55 8.28 7.38 1umsA11 THR 131 HA 0.18 0.23 0.71 -0.75 4.39 4.76 1umsA11 THR 131 HB 0.16 -0.13 0.36 -0.04 4.32 4.66 1umsA11 THR 131 HG23 0.15 -0.01 0.03 -0.04 1.22 1.35 1umsA11 PHE 132 H 0.50 0.24 -0.09 -0.55 8.34 8.45 1umsA11 PHE 132 HA 0.15 0.51 0.97 -0.75 4.62 5.50 1umsA11 PHE 132 HB2 -0.00 -0.04 -0.30 -0.04 3.15 2.77 1umsA11 PHE 132 HB3 -0.04 -0.28 -0.17 -0.04 3.06 2.54 1umsA11 PHE 132 HD2 -0.04 0.01 -0.26 -0.04 7.28 6.94 1umsA11 PHE 132 HE2 -0.15 0.13 -0.23 -0.04 7.38 7.09 1umsA11 PHE 132 HZ -0.42 -0.00 -0.14 -0.04 7.32 6.71 1umsA11 SER 133 H 0.31 0.40 0.20 -0.55 8.46 8.82 1umsA11 SER 133 HA 0.15 -0.04 0.28 -0.75 4.49 4.12 1umsA11 SER 133 HB2 0.29 0.09 -0.32 -0.04 3.95 3.97 1umsA11 SER 133 HB3 0.09 -0.16 0.13 -0.04 3.93 3.95 1umsA11 ARG 134 H -0.04 0.09 0.12 -0.55 8.46 8.06 1umsA11 ARG 134 HA -1.11 0.00 0.44 -0.75 4.34 2.92 1umsA11 ARG 134 HB2 -0.32 0.09 0.02 -0.04 1.90 1.65 1umsA11 ARG 134 HB3 -0.40 0.01 0.12 -0.04 1.80 1.48 1umsA11 ARG 134 HG2 -0.25 -0.08 0.07 -0.04 1.67 1.37 1umsA11 ARG 134 HG3 0.01 -0.03 0.10 -0.04 1.67 1.71 1umsA11 ARG 134 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1umsA11 ARG 134 HD3 -0.06 0.08 0.01 -0.04 3.22 3.21 1umsA11 LEU 135 H -0.57 0.11 0.33 -0.55 8.37 7.69 1umsA11 LEU 135 HA -0.30 -0.08 0.38 -0.75 4.35 3.59 1umsA11 LEU 135 HB2 -0.23 -0.01 0.20 -0.04 1.64 1.56 1umsA11 LEU 135 HB3 -0.20 -0.04 0.13 -0.04 1.64 1.49 1umsA11 LEU 135 HG -0.10 -0.13 0.10 -0.04 1.64 1.47 1umsA11 LEU 135 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 1umsA11 LEU 135 HD23 -0.05 0.01 -0.26 -0.04 0.89 0.54 1umsA11 TYR 136 H -0.12 -0.01 0.18 -0.55 8.29 7.80 1umsA11 TYR 136 HA -0.05 0.14 0.67 -0.75 4.56 4.57 1umsA11 TYR 136 HB2 -0.07 -0.05 -0.06 -0.04 3.06 2.84 1umsA11 TYR 136 HB3 -0.05 -0.01 0.10 -0.04 2.98 2.98 1umsA11 TYR 136 HD2 -0.04 -0.05 -0.09 -0.04 7.15 6.94 1umsA11 TYR 136 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 1umsA11 GLU 137 H -0.02 -0.01 0.12 -0.55 8.60 8.15 1umsA11 GLU 137 HA 0.02 0.13 0.54 -0.75 4.29 4.23 1umsA11 GLU 137 HB2 0.03 -0.13 0.11 -0.04 2.09 2.06 1umsA11 GLU 137 HB3 0.02 0.17 -0.21 -0.04 1.99 1.93 1umsA11 GLU 137 HG2 -0.01 -0.15 -0.20 -0.04 2.34 1.94 1umsA11 GLU 137 HG3 0.00 0.19 -0.36 -0.04 2.34 2.13 1umsA11 GLY 138 H 0.03 0.11 0.05 -0.55 8.43 8.07 1umsA11 GLY 138 HA2 0.01 0.08 0.41 -0.51 4.01 4.00 1umsA11 GLY 138 HA3 0.03 -0.01 0.38 -0.51 4.01 3.91 1umsA11 GLU 139 H 0.04 0.07 0.10 -0.55 8.60 8.26 1umsA11 GLU 139 HA 0.02 -0.02 0.42 -0.75 4.29 3.96 1umsA11 GLU 139 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 1umsA11 GLU 139 HB3 0.03 0.12 0.02 -0.04 1.99 2.12 1umsA11 GLU 139 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 1umsA11 GLU 139 HG3 0.02 -0.06 0.11 -0.04 2.34 2.36 1umsA11 ALA 140 H 0.03 0.03 0.08 -0.55 8.40 7.99 1umsA11 ALA 140 HA 0.09 0.11 0.41 -0.75 4.34 4.19 1umsA11 ALA 140 HB3 -0.01 0.02 -0.27 -0.04 1.41 1.11 1umsA11 ASP 141 H 0.07 0.25 0.11 -0.55 8.40 8.29 1umsA11 ASP 141 HA 0.73 0.07 0.35 -0.75 4.63 5.03 1umsA11 ASP 141 HB2 -0.22 -0.15 0.19 -0.04 2.71 2.48 1umsA11 ASP 141 HB3 0.03 0.09 0.20 -0.04 2.70 2.98 1umsA11 ILE 142 H 0.08 0.12 0.04 -0.55 8.25 7.94 1umsA11 ILE 142 HA -0.03 0.40 0.80 -0.75 4.18 4.60 1umsA11 ILE 142 HB -0.08 -0.12 -0.05 -0.04 1.89 1.60 1umsA11 ILE 142 HG12 -0.16 -0.00 0.00 -0.04 1.49 1.29 1umsA11 ILE 142 HG13 0.01 0.01 -0.27 -0.04 1.21 0.92 1umsA11 ILE 142 HG23 -0.04 0.09 0.03 -0.04 0.93 0.98 1umsA11 ILE 142 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 1umsA11 MET 143 H -0.08 0.89 0.24 -0.55 8.47 8.97 1umsA11 MET 143 HA -0.06 -0.11 0.88 -0.75 4.52 4.47 1umsA11 MET 143 HB2 -0.02 -0.13 -0.16 -0.04 2.15 1.80 1umsA11 MET 143 HB3 -0.08 0.30 -0.05 -0.04 2.03 2.16 1umsA11 MET 143 HG2 -0.11 0.10 0.12 -0.04 2.63 2.69 1umsA11 MET 143 HG3 -0.08 0.07 0.17 -0.04 2.56 2.68 1umsA11 MET 143 HE3 -0.03 0.09 -0.14 -0.04 2.10 1.98 1umsA11 ILE 144 H -0.18 0.36 0.31 -0.55 8.25 8.19 1umsA11 ILE 144 HA -0.52 0.25 1.16 -0.75 4.18 4.31 1umsA11 ILE 144 HB -0.43 -0.26 0.26 -0.04 1.89 1.43 1umsA11 ILE 144 HG12 -0.16 0.13 -0.33 -0.04 1.49 1.09 1umsA11 ILE 144 HG13 -0.24 -0.09 -0.10 -0.04 1.21 0.73 1umsA11 ILE 144 HG23 -1.60 0.03 0.10 -0.04 0.93 -0.59 1umsA11 ILE 144 HD13 -0.22 0.11 -0.39 -0.04 0.88 0.34 1umsA11 SER 145 H -0.63 0.29 0.45 -0.55 8.46 8.02 1umsA11 SER 145 HA -0.08 -0.12 0.42 -0.75 4.49 3.96 1umsA11 SER 145 HB2 -0.14 0.01 0.06 -0.04 3.95 3.84 1umsA11 SER 145 HB3 -0.28 0.23 0.29 -0.04 3.93 4.13 1umsA11 PHE 146 H 0.18 0.31 0.16 -0.55 8.34 8.44 1umsA11 PHE 146 HA 0.09 0.26 1.09 -0.75 4.62 5.30 1umsA11 PHE 146 HB2 0.07 0.05 0.08 -0.04 3.15 3.31 1umsA11 PHE 146 HB3 0.13 0.09 0.07 -0.04 3.06 3.32 1umsA11 PHE 146 HD2 0.06 -0.05 -0.07 -0.04 7.28 7.18 1umsA11 PHE 146 HE2 -0.25 0.01 -0.02 -0.04 7.38 7.08 1umsA11 PHE 146 HZ -0.13 0.04 -0.00 -0.04 7.32 7.19 1umsA11 ALA 147 H 0.22 0.51 0.24 -0.55 8.40 8.82 1umsA11 ALA 147 HA 0.26 0.12 0.45 -0.75 4.34 4.41 1umsA11 ALA 147 HB3 0.31 0.07 -0.13 -0.04 1.41 1.62 1umsA11 VAL 148 H 0.21 0.31 0.01 -0.55 8.24 8.21 1umsA11 VAL 148 HA -0.35 0.05 0.34 -0.75 4.13 3.41 1umsA11 VAL 148 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 1umsA11 VAL 148 HG13 0.06 0.12 0.16 -0.04 0.97 1.26 1umsA11 VAL 148 HG23 0.20 -0.02 -0.08 -0.04 0.95 1.02 1umsA11 ARG 149 H 0.11 0.07 0.06 -0.55 8.46 8.15 1umsA11 ARG 149 HA -0.29 0.04 0.38 -0.75 4.34 3.71 1umsA11 ARG 149 HB2 -0.06 0.13 0.08 -0.04 1.90 2.01 1umsA11 ARG 149 HB3 0.06 -0.05 0.10 -0.04 1.80 1.87 1umsA11 ARG 149 HG2 -0.03 0.10 0.07 -0.04 1.67 1.77 1umsA11 ARG 149 HG3 0.03 0.10 0.02 -0.04 1.67 1.78 1umsA11 ARG 149 HD2 0.12 0.01 -0.06 -0.04 3.22 3.24 1umsA11 ARG 149 HD3 0.11 -0.30 0.07 -0.04 3.22 3.05 1umsA11 GLU 150 H -1.73 0.12 0.43 -0.55 8.60 6.87 1umsA11 GLU 150 HA -0.53 -0.04 0.40 -0.75 4.29 3.36 1umsA11 GLU 150 HB2 -0.25 0.06 0.12 -0.04 2.09 1.98 1umsA11 GLU 150 HB3 -1.23 -0.01 0.13 -0.04 1.99 0.84 1umsA11 GLU 150 HG2 -0.34 -0.09 -0.37 -0.04 2.34 1.50 1umsA11 GLU 150 HG3 -0.17 0.08 0.07 -0.04 2.34 2.28 1umsA11 HIS 151 H 0.09 0.19 -0.10 -0.55 8.41 8.04 1umsA11 HIS 151 HA 0.07 0.21 0.58 -0.75 4.63 4.73 1umsA11 HIS 151 HB2 0.18 -0.07 -0.20 -0.04 3.26 3.13 1umsA11 HIS 151 HB3 0.34 -0.14 -0.01 -0.04 3.20 3.35 1umsA11 HIS 151 HD2 0.18 0.06 -0.71 -0.04 6.97 6.46 1umsA11 HIS 151 HE1 0.35 0.01 -0.10 -0.04 7.75 7.96 1umsA11 GLY 152 H 0.31 -0.11 0.08 -0.55 8.43 8.16 1umsA11 GLY 152 HA2 0.23 -0.05 0.30 -0.51 4.01 3.98 1umsA11 GLY 152 HA3 0.16 0.18 0.35 -0.51 4.01 4.19 1umsA11 ASP 153 H 0.40 -0.11 -0.03 -0.55 8.40 8.12 1umsA11 ASP 153 HA 0.13 0.29 0.78 -0.75 4.63 5.08 1umsA11 ASP 153 HB2 0.08 -0.11 -0.17 -0.04 2.71 2.47 1umsA11 ASP 153 HB3 0.07 -0.17 0.09 -0.04 2.70 2.64 1umsA11 PHE 154 H 0.44 -0.10 0.04 -0.55 8.34 8.17 1umsA11 PHE 154 HA -0.06 0.23 0.81 -0.75 4.62 4.85 1umsA11 PHE 154 HB2 0.27 -0.14 -0.02 -0.04 3.15 3.22 1umsA11 PHE 154 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1umsA11 PHE 154 HD2 -0.04 -0.11 -0.24 -0.04 7.28 6.85 1umsA11 PHE 154 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 1umsA11 PHE 154 HZ -0.13 -0.02 -0.04 -0.04 7.32 7.09 1umsA11 TYR 155 H 0.57 -0.03 0.11 -0.55 8.29 8.38 1umsA11 TYR 155 HA 0.15 0.25 0.77 -0.75 4.56 4.98 1umsA11 TYR 155 HB2 0.27 0.03 0.22 -0.04 3.06 3.54 1umsA11 TYR 155 HB3 0.16 0.03 0.12 -0.04 2.98 3.24 1umsA11 TYR 155 HD2 0.28 -0.04 0.07 -0.04 7.15 7.41 1umsA11 TYR 155 HE2 0.36 0.03 -0.01 -0.04 6.85 7.19 1umsA11 PRO 156 HA 0.08 -0.17 0.38 -0.51 4.44 4.22 1umsA11 PRO 156 HB2 -0.01 0.15 -0.13 -0.04 2.28 2.24 1umsA11 PRO 156 HB3 0.33 -0.06 0.10 -0.04 2.02 2.36 1umsA11 PRO 156 HG2 0.08 0.14 -0.04 -0.04 2.03 2.17 1umsA11 PRO 156 HG3 0.16 -0.13 -0.04 -0.04 2.03 1.98 1umsA11 PRO 156 HD2 0.07 0.19 0.03 -0.04 3.68 3.93 1umsA11 PRO 156 HD3 0.10 0.21 -0.51 -0.04 3.65 3.40 1umsA11 PHE 157 H 0.23 0.08 0.25 -0.55 8.34 8.34 1umsA11 PHE 157 HA -0.03 0.02 0.46 -0.75 4.62 4.31 1umsA11 PHE 157 HB2 0.00 -0.04 -0.04 -0.04 3.15 3.04 1umsA11 PHE 157 HB3 -0.02 -0.21 -0.51 -0.04 3.06 2.27 1umsA11 PHE 157 HD2 0.01 -0.01 0.11 -0.04 7.28 7.34 1umsA11 PHE 157 HE2 0.02 0.08 0.03 -0.04 7.38 7.47 1umsA11 PHE 157 HZ 0.02 0.09 0.03 -0.04 7.32 7.42 1umsA11 ASP 158 H -0.04 0.18 0.23 -0.55 8.40 8.22 1umsA11 ASP 158 HA -0.30 0.15 0.82 -0.75 4.63 4.54 1umsA11 ASP 158 HB2 -0.09 -0.02 0.19 -0.04 2.71 2.75 1umsA11 ASP 158 HB3 -0.06 0.02 0.11 -0.04 2.70 2.73 1umsA11 GLY 159 H -0.01 -0.25 -0.65 -0.55 8.43 6.97 1umsA11 GLY 159 HA2 0.12 -0.07 0.20 -0.51 4.01 3.74 1umsA11 GLY 159 HA3 0.00 0.23 0.55 -0.51 4.01 4.29 1umsA11 PRO 160 HA -0.17 -0.14 0.33 -0.51 4.44 3.94 1umsA11 PRO 160 HB2 -0.11 0.03 -0.22 -0.04 2.28 1.94 1umsA11 PRO 160 HB3 -0.16 -0.21 0.02 -0.04 2.02 1.63 1umsA11 PRO 160 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 1umsA11 PRO 160 HG3 -0.03 0.21 0.01 -0.04 2.03 2.19 1umsA11 PRO 160 HD2 -0.02 0.15 0.17 -0.04 3.68 3.95 1umsA11 PRO 160 HD3 0.02 0.08 0.13 -0.04 3.65 3.84 1umsA11 GLY 161 H -0.31 -0.14 -0.04 -0.55 8.43 7.39 1umsA11 GLY 161 HA2 -0.16 -0.32 0.06 -0.51 4.01 3.08 1umsA11 GLY 161 HA3 -0.10 0.28 0.40 -0.51 4.01 4.08 1umsA11 ASN 162 H -0.09 0.29 -0.25 -0.55 8.53 7.93 1umsA11 ASN 162 HA -0.05 0.11 0.43 -0.75 4.76 4.49 1umsA11 ASN 162 HB2 -0.03 0.12 0.46 -0.04 2.88 3.38 1umsA11 ASN 162 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.80 1umsA11 ASN 162 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 1umsA11 ASN 162 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1umsA11 VAL 163 H -0.03 0.69 0.08 -0.55 8.24 8.43 1umsA11 VAL 163 HA 0.14 -0.16 0.28 -0.75 4.13 3.63 1umsA11 VAL 163 HB 0.07 -0.19 0.24 -0.04 2.12 2.20 1umsA11 VAL 163 HG13 0.16 0.03 0.29 -0.04 0.97 1.41 1umsA11 VAL 163 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.67 1umsA11 LEU 164 H 0.19 0.01 0.16 -0.55 8.37 8.19 1umsA11 LEU 164 HA 0.13 0.20 0.36 -0.75 4.35 4.30 1umsA11 LEU 164 HB2 0.14 -0.02 0.47 -0.04 1.64 2.19 1umsA11 LEU 164 HB3 0.20 0.20 0.11 -0.04 1.64 2.11 1umsA11 LEU 164 HG 0.16 0.13 -0.04 -0.04 1.64 1.85 1umsA11 LEU 164 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1umsA11 LEU 164 HD23 0.04 -0.07 0.03 -0.04 0.89 0.85 1umsA11 ALA 165 H 0.10 0.03 0.22 -0.55 8.40 8.20 1umsA11 ALA 165 HA 0.48 0.10 0.55 -0.75 4.34 4.72 1umsA11 ALA 165 HB3 0.23 0.03 0.09 -0.04 1.41 1.72 1umsA11 HIS 166 H 0.30 0.13 -0.13 -0.55 8.41 8.17 1umsA11 HIS 166 HA 0.51 0.15 0.91 -0.75 4.63 5.45 1umsA11 HIS 166 HB2 0.30 -0.41 0.02 -0.04 3.26 3.14 1umsA11 HIS 166 HB3 0.28 0.27 -0.25 -0.04 3.20 3.45 1umsA11 HIS 166 HD2 0.12 -0.27 -0.02 -0.04 6.97 6.75 1umsA11 HIS 166 HE1 -0.14 -0.14 -0.61 -0.04 7.75 6.81 1umsA11 ALA 167 H 0.38 0.22 -0.45 -0.55 8.40 8.00 1umsA11 ALA 167 HA -0.10 0.18 0.64 -0.75 4.34 4.31 1umsA11 ALA 167 HB3 0.19 -0.00 0.02 -0.04 1.41 1.58 1umsA11 TYR 168 H -0.39 0.75 0.21 -0.55 8.29 8.31 1umsA11 TYR 168 HA -0.33 -0.06 0.48 -0.75 4.56 3.90 1umsA11 TYR 168 HB2 -0.56 0.03 -0.06 -0.04 3.06 2.43 1umsA11 TYR 168 HB3 -2.02 0.08 0.03 -0.04 2.98 1.03 1umsA11 TYR 168 HD2 -0.34 0.07 -0.50 -0.04 7.15 6.34 1umsA11 TYR 168 HE2 -0.14 -0.03 -0.07 -0.04 6.85 6.56 1umsA11 ALA 169 H -0.10 0.02 0.08 -0.55 8.40 7.85 1umsA11 ALA 169 HA -0.09 0.13 0.34 -0.75 4.34 3.98 1umsA11 ALA 169 HB3 -0.11 0.01 0.01 -0.04 1.41 1.27 1umsA11 PRO 170 HA -0.05 0.15 0.57 -0.51 4.44 4.60 1umsA11 PRO 170 HB2 -0.10 -0.02 0.16 -0.04 2.28 2.28 1umsA11 PRO 170 HB3 -0.02 0.01 -0.23 -0.04 2.02 1.75 1umsA11 PRO 170 HG2 -0.12 -0.05 0.19 -0.04 2.03 2.01 1umsA11 PRO 170 HG3 -0.07 0.13 0.23 -0.04 2.03 2.28 1umsA11 PRO 170 HD2 -0.11 0.07 0.06 -0.04 3.68 3.67 1umsA11 PRO 170 HD3 -0.09 0.24 0.39 -0.04 3.65 4.15 1umsA11 GLY 171 H -0.14 0.05 0.11 -0.55 8.43 7.90 1umsA11 GLY 171 HA2 -0.18 0.01 0.35 -0.51 4.01 3.68 1umsA11 GLY 171 HA3 -0.14 0.01 0.34 -0.51 4.01 3.71 1umsA11 PRO 172 HA -0.00 -0.07 0.47 -0.51 4.44 4.34 1umsA11 PRO 172 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 1umsA11 PRO 172 HB3 0.03 -0.01 0.01 -0.04 2.02 2.00 1umsA11 PRO 172 HG2 -0.06 0.02 0.02 -0.04 2.03 1.96 1umsA11 PRO 172 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 1umsA11 PRO 172 HD2 -0.09 0.04 -0.10 -0.04 3.68 3.48 1umsA11 PRO 172 HD3 -0.09 0.07 0.09 -0.04 3.65 3.68 1umsA11 GLY 173 H 0.06 0.02 0.19 -0.55 8.43 8.16 1umsA11 GLY 173 HA2 0.24 -0.08 0.30 -0.51 4.01 3.95 1umsA11 GLY 173 HA3 -0.02 0.26 0.66 -0.51 4.01 4.40 1umsA11 ILE 174 H -0.06 0.08 0.03 -0.55 8.25 7.75 1umsA11 ILE 174 HA -0.04 0.03 0.56 -0.75 4.18 3.98 1umsA11 ILE 174 HB -0.07 0.01 0.01 -0.04 1.89 1.80 1umsA11 ILE 174 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.30 1umsA11 ILE 174 HG13 -0.19 -0.05 0.10 -0.04 1.21 1.03 1umsA11 ILE 174 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.88 1umsA11 ILE 174 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 1umsA11 ASN 175 H -0.07 0.13 0.20 -0.55 8.53 8.24 1umsA11 ASN 175 HA -0.10 0.36 -0.08 -0.75 4.76 4.19 1umsA11 ASN 175 HB2 -0.19 -0.09 -0.09 -0.04 2.88 2.47 1umsA11 ASN 175 HB3 -0.15 0.02 0.10 -0.04 2.79 2.71 1umsA11 ASN 175 HD21 -0.04 -0.18 -0.04 -0.04 7.03 6.73 1umsA11 ASN 175 HD22 0.04 -0.11 -0.16 -0.04 7.74 7.47 1umsA11 GLY 176 H -0.10 0.69 0.22 -0.55 8.43 8.70 1umsA11 GLY 176 HA2 -0.07 0.04 0.48 -0.51 4.01 3.95 1umsA11 GLY 176 HA3 -0.03 0.11 0.89 -0.51 4.01 4.48 1umsA11 ASP 177 H -0.26 0.59 0.28 -0.55 8.40 8.46 1umsA11 ASP 177 HA -0.28 0.15 0.60 -0.75 4.63 4.35 1umsA11 ASP 177 HB2 -0.42 -0.05 0.13 -0.04 2.71 2.33 1umsA11 ASP 177 HB3 -1.12 -0.04 0.20 -0.04 2.70 1.70 1umsA11 ALA 178 H -0.37 0.42 0.32 -0.55 8.40 8.22 1umsA11 ALA 178 HA -0.13 0.01 0.74 -0.75 4.34 4.21 1umsA11 ALA 178 HB3 -0.58 0.01 -0.01 -0.04 1.41 0.79 1umsA11 HIS 179 H 0.11 0.11 -0.33 -0.55 8.41 7.75 1umsA11 HIS 179 HA -0.32 0.25 0.88 -0.75 4.63 4.68 1umsA11 HIS 179 HB2 -0.60 -0.01 0.19 -0.04 3.26 2.80 1umsA11 HIS 179 HB3 -0.19 -0.05 -0.13 -0.04 3.20 2.79 1umsA11 HIS 179 HD2 -0.28 -0.07 -0.14 -0.04 6.97 6.43 1umsA11 HIS 179 HE1 0.24 0.03 -0.10 -0.04 7.75 7.88 1umsA11 PHE 180 H -0.50 0.48 0.19 -0.55 8.34 7.96 1umsA11 PHE 180 HA 0.04 0.07 0.56 -0.75 4.62 4.54 1umsA11 PHE 180 HB2 -1.01 -0.00 0.15 -0.04 3.15 2.25 1umsA11 PHE 180 HB3 -0.66 -0.08 -0.04 -0.04 3.06 2.24 1umsA11 PHE 180 HD2 -0.41 -0.06 -0.14 -0.04 7.28 6.63 1umsA11 PHE 180 HE2 -0.24 0.06 -0.08 -0.04 7.38 7.07 1umsA11 PHE 180 HZ -0.24 0.09 -0.09 -0.04 7.32 7.05 1umsA11 ASP 181 H 0.66 0.28 0.13 -0.55 8.40 8.91 1umsA11 ASP 181 HA 0.36 0.14 0.34 -0.75 4.63 4.71 1umsA11 ASP 181 HB2 0.18 -0.17 0.14 -0.04 2.71 2.82 1umsA11 ASP 181 HB3 0.14 -0.05 0.02 -0.04 2.70 2.77 1umsA11 ASP 182 H 0.39 0.38 0.18 -0.55 8.40 8.81 1umsA11 ASP 182 HA 0.65 0.03 0.47 -0.75 4.63 5.03 1umsA11 ASP 182 HB2 0.33 0.09 0.02 -0.04 2.71 3.11 1umsA11 ASP 182 HB3 0.46 -0.19 -0.03 -0.04 2.70 2.90 1umsA11 ASP 183 H 0.26 -0.20 -0.77 -0.55 8.40 7.14 1umsA11 ASP 183 HA 0.12 0.13 0.35 -0.75 4.63 4.48 1umsA11 ASP 183 HB2 0.16 -0.23 0.01 -0.04 2.71 2.61 1umsA11 ASP 183 HB3 0.12 0.02 -0.16 -0.04 2.70 2.64 1umsA11 GLU 184 H -0.04 0.31 -0.18 -0.55 8.60 8.14 1umsA11 GLU 184 HA -0.21 0.12 0.38 -0.75 4.29 3.82 1umsA11 GLU 184 HB2 -1.30 0.20 0.07 -0.04 2.09 1.01 1umsA11 GLU 184 HB3 -1.32 -0.21 -0.05 -0.04 1.99 0.37 1umsA11 GLU 184 HG2 -1.02 -0.09 -0.08 -0.04 2.34 1.10 1umsA11 GLU 184 HG3 -0.46 0.04 0.07 -0.04 2.34 1.96 1umsA11 GLN 185 H -0.32 -0.00 -0.20 -0.55 8.47 7.40 1umsA11 GLN 185 HA 0.09 0.13 0.48 -0.75 4.36 4.31 1umsA11 GLN 185 HB2 0.01 0.18 0.02 -0.04 2.15 2.32 1umsA11 GLN 185 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 1umsA11 GLN 185 HG2 0.02 0.03 0.05 -0.04 2.40 2.45 1umsA11 GLN 185 HG3 0.02 -0.05 0.08 -0.04 2.39 2.40 1umsA11 GLN 185 HE21 0.05 -0.02 0.11 -0.04 6.97 7.07 1umsA11 GLN 185 HE22 0.07 0.33 0.18 -0.04 7.69 8.23 1umsA11 TRP 186 H 0.09 0.14 -0.18 -0.55 7.97 7.47 1umsA11 TRP 186 HA 0.03 -0.12 0.19 -0.75 4.62 3.97 1umsA11 TRP 186 HB2 0.08 -0.03 0.06 -0.04 3.23 3.30 1umsA11 TRP 186 HB3 0.03 -0.14 0.08 -0.04 3.23 3.16 1umsA11 TRP 186 HD1 0.17 0.12 -0.15 -0.04 7.22 7.32 1umsA11 TRP 186 HE1 0.26 0.30 -0.40 -0.04 10.20 10.32 1umsA11 TRP 186 HE3 -0.08 -0.12 -0.19 -0.04 7.59 7.15 1umsA11 TRP 186 HZ2 0.08 -0.03 -0.05 -0.04 7.44 7.39 1umsA11 TRP 186 HZ3 -0.18 -0.06 -0.24 -0.04 7.13 6.61 1umsA11 TRP 186 HH2 -0.04 -0.00 -0.18 -0.04 7.19 6.93 1umsA11 THR 187 H 0.22 -0.03 -0.07 -0.55 8.28 7.85 1umsA11 THR 187 HA 0.10 0.28 0.91 -0.75 4.39 4.92 1umsA11 THR 187 HB 0.03 0.24 0.03 -0.04 4.32 4.57 1umsA11 THR 187 HG23 -0.12 0.04 -0.19 -0.04 1.22 0.90 1umsA11 LYS 188 H 0.09 0.28 0.04 -0.55 8.42 8.28 1umsA11 LYS 188 HA 0.23 -0.05 0.41 -0.75 4.32 4.16 1umsA11 LYS 188 HB2 0.09 0.04 0.23 -0.04 1.87 2.19 1umsA11 LYS 188 HB3 0.10 0.09 0.31 -0.04 1.79 2.24 1umsA11 LYS 188 HG2 0.08 -0.08 -0.26 -0.04 1.46 1.16 1umsA11 LYS 188 HG3 0.06 0.08 0.08 -0.04 1.46 1.64 1umsA11 LYS 188 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 1umsA11 LYS 188 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 1umsA11 LYS 188 HE2 0.04 0.03 0.05 -0.04 2.99 3.07 1umsA11 LYS 188 HE3 0.04 -0.02 0.05 -0.04 2.99 3.03 1umsA11 ASP 189 H 0.13 0.04 -0.03 -0.55 8.40 7.98 1umsA11 ASP 189 HA 0.03 0.25 0.73 -0.75 4.63 4.89 1umsA11 ASP 189 HB2 0.03 -0.07 0.01 -0.04 2.71 2.64 1umsA11 ASP 189 HB3 0.03 0.10 -0.17 -0.04 2.70 2.61 1umsA11 THR 190 H 0.08 -0.01 -0.65 -0.55 8.28 7.15 1umsA11 THR 190 HA -0.04 -0.06 0.19 -0.75 4.39 3.73 1umsA11 THR 190 HB -0.02 0.17 0.17 -0.04 4.32 4.61 1umsA11 THR 190 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.18 1umsA11 THR 191 H 0.13 -0.32 -0.37 -0.55 8.28 7.17 1umsA11 THR 191 HA 0.19 -0.22 0.01 -0.75 4.39 3.62 1umsA11 THR 191 HB -0.22 0.21 0.27 -0.04 4.32 4.54 1umsA11 THR 191 HG23 -0.10 -0.01 -0.03 -0.04 1.22 1.05 1umsA11 GLY 192 H 0.10 0.06 -0.55 -0.55 8.43 7.49 1umsA11 GLY 192 HA2 -0.05 0.18 0.37 -0.51 4.01 4.00 1umsA11 GLY 192 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.77 1umsA11 THR 193 H -0.13 0.23 0.11 -0.55 8.28 7.94 1umsA11 THR 193 HA 0.10 0.43 0.63 -0.75 4.39 4.79 1umsA11 THR 193 HB -0.40 -0.04 0.04 -0.04 4.32 3.88 1umsA11 THR 193 HG23 -0.36 0.08 -0.44 -0.04 1.22 0.47 1umsA11 ASN 194 H 0.23 0.23 0.09 -0.55 8.53 8.53 1umsA11 ASN 194 HA 0.22 0.13 0.66 -0.75 4.76 5.01 1umsA11 ASN 194 HB2 -0.62 0.20 0.09 -0.04 2.88 2.51 1umsA11 ASN 194 HB3 -1.60 -0.12 0.15 -0.04 2.79 1.18 1umsA11 ASN 194 HD21 0.07 -0.16 0.24 -0.04 7.03 7.14 1umsA11 ASN 194 HD22 0.09 0.12 0.09 -0.04 7.74 7.99 1umsA11 LEU 195 H 0.24 0.26 0.16 -0.55 8.37 8.49 1umsA11 LEU 195 HA -1.45 0.03 0.34 -0.75 4.35 2.51 1umsA11 LEU 195 HB2 -0.28 -0.03 0.16 -0.04 1.64 1.46 1umsA11 LEU 195 HB3 -0.21 0.09 0.16 -0.04 1.64 1.64 1umsA11 LEU 195 HG -0.23 0.01 0.07 -0.04 1.64 1.45 1umsA11 LEU 195 HD13 -0.36 0.03 0.01 -0.04 0.93 0.58 1umsA11 LEU 195 HD23 -1.75 0.00 -0.04 -0.04 0.89 -0.94 1umsA11 PHE 196 H -0.04 0.07 -0.30 -0.55 8.34 7.51 1umsA11 PHE 196 HA -0.19 0.13 0.20 -0.75 4.62 4.01 1umsA11 PHE 196 HB2 -0.11 0.02 0.14 -0.04 3.15 3.15 1umsA11 PHE 196 HB3 -0.18 -0.07 0.04 -0.04 3.06 2.80 1umsA11 PHE 196 HD2 0.01 -0.05 -0.18 -0.04 7.28 7.03 1umsA11 PHE 196 HE2 0.16 0.04 0.03 -0.04 7.38 7.57 1umsA11 PHE 196 HZ 0.18 0.04 -0.07 -0.04 7.32 7.43 1umsA11 LEU 197 H -0.12 0.27 -0.07 -0.55 8.37 7.90 1umsA11 LEU 197 HA 0.21 0.13 0.40 -0.75 4.35 4.34 1umsA11 LEU 197 HB2 -0.14 -0.04 0.17 -0.04 1.64 1.60 1umsA11 LEU 197 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 1umsA11 LEU 197 HG 0.23 -0.03 -0.03 -0.04 1.64 1.77 1umsA11 LEU 197 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 1umsA11 LEU 197 HD23 0.11 0.05 -0.05 -0.04 0.89 0.95 1umsA11 VAL 198 H -0.23 0.19 0.02 -0.55 8.24 7.67 1umsA11 VAL 198 HA -0.14 0.08 0.47 -0.75 4.13 3.79 1umsA11 VAL 198 HB -0.83 0.06 -0.02 -0.04 2.12 1.29 1umsA11 VAL 198 HG13 0.07 0.01 0.10 -0.04 0.97 1.11 1umsA11 VAL 198 HG23 -1.35 0.06 0.02 -0.04 0.95 -0.36 1umsA11 ALA 199 H -0.57 0.24 -0.68 -0.55 8.40 6.84 1umsA11 ALA 199 HA -0.11 0.01 0.48 -0.75 4.34 3.96 1umsA11 ALA 199 HB3 -0.37 0.03 0.08 -0.04 1.41 1.11 1umsA11 ALA 200 H -0.04 0.62 0.17 -0.55 8.40 8.61 1umsA11 ALA 200 HA 0.26 -0.06 0.41 -0.75 4.34 4.19 1umsA11 ALA 200 HB3 0.18 0.04 0.15 -0.04 1.41 1.75 1umsA11 HIS 201 H 0.11 0.59 -0.03 -0.55 8.41 8.54 1umsA11 HIS 201 HA -0.08 0.03 0.37 -0.75 4.63 4.19 1umsA11 HIS 201 HB2 -0.12 0.03 0.04 -0.04 3.26 3.17 1umsA11 HIS 201 HB3 -0.25 -0.05 0.03 -0.04 3.20 2.89 1umsA11 HIS 201 HD2 -0.45 -0.05 -0.01 -0.04 6.97 6.41 1umsA11 HIS 201 HE1 -0.22 0.06 0.04 -0.04 7.75 7.60 1umsA11 GLU 202 H 0.01 0.52 -0.34 -0.55 8.60 8.25 1umsA11 GLU 202 HA 0.06 -0.01 0.46 -0.75 4.29 4.05 1umsA11 GLU 202 HB2 0.26 -0.17 0.07 -0.04 2.09 2.21 1umsA11 GLU 202 HB3 0.25 0.15 0.29 -0.04 1.99 2.64 1umsA11 GLU 202 HG2 -0.02 -0.10 -0.16 -0.04 2.34 2.03 1umsA11 GLU 202 HG3 -0.02 -0.00 -0.45 -0.04 2.34 1.82 1umsA11 ILE 203 H -0.03 0.70 0.06 -0.55 8.25 8.43 1umsA11 ILE 203 HA -0.21 0.04 0.26 -0.75 4.18 3.51 1umsA11 ILE 203 HB -0.50 0.02 -0.06 -0.04 1.89 1.31 1umsA11 ILE 203 HG12 -0.08 0.09 -0.48 -0.04 1.49 0.98 1umsA11 ILE 203 HG13 -0.40 -0.07 -0.18 -0.04 1.21 0.52 1umsA11 ILE 203 HG23 -1.15 -0.00 -0.12 -0.04 0.93 -0.39 1umsA11 ILE 203 HD13 -0.33 -0.01 -0.14 -0.04 0.88 0.36 1umsA11 GLY 204 H 0.26 0.62 -0.33 -0.55 8.43 8.42 1umsA11 GLY 204 HA2 0.68 -0.00 0.23 -0.51 4.01 4.41 1umsA11 GLY 204 HA3 0.56 0.05 0.04 -0.51 4.01 4.15 1umsA11 HIS 205 H 0.20 0.24 -0.40 -0.55 8.41 7.91 1umsA11 HIS 205 HA 0.38 -0.12 0.52 -0.75 4.63 4.65 1umsA11 HIS 205 HB2 0.08 0.03 0.26 -0.04 3.26 3.59 1umsA11 HIS 205 HB3 0.23 -0.09 -0.11 -0.04 3.20 3.20 1umsA11 HIS 205 HD2 -0.31 -0.19 0.08 -0.04 6.97 6.50 1umsA11 HIS 205 HE1 0.27 -0.01 -0.03 -0.04 7.75 7.93 1umsA11 SER 206 H 0.16 0.63 -0.30 -0.55 8.46 8.40 1umsA11 SER 206 HA 0.04 -0.09 0.13 -0.75 4.49 3.82 1umsA11 SER 206 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1umsA11 SER 206 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 1umsA11 LEU 207 H 0.06 0.39 0.03 -0.55 8.37 8.31 1umsA11 LEU 207 HA 0.07 0.11 0.68 -0.75 4.35 4.46 1umsA11 LEU 207 HB2 0.09 -0.03 0.20 -0.04 1.64 1.86 1umsA11 LEU 207 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1umsA11 LEU 207 HG -0.09 0.08 0.02 -0.04 1.64 1.61 1umsA11 LEU 207 HD13 -0.18 -0.05 -0.31 -0.04 0.93 0.35 1umsA11 LEU 207 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.65 1umsA11 GLY 208 H 0.31 0.23 -0.21 -0.55 8.43 8.21 1umsA11 GLY 208 HA2 0.33 0.15 0.68 -0.51 4.01 4.66 1umsA11 GLY 208 HA3 0.60 -0.02 0.05 -0.51 4.01 4.14 1umsA11 LEU 209 H 0.47 0.29 0.10 -0.55 8.37 8.68 1umsA11 LEU 209 HA 0.38 0.28 0.27 -0.75 4.35 4.53 1umsA11 LEU 209 HB2 0.05 -0.21 -0.35 -0.04 1.64 1.09 1umsA11 LEU 209 HB3 0.14 0.20 -0.61 -0.04 1.64 1.32 1umsA11 LEU 209 HG 0.10 -0.01 -0.32 -0.04 1.64 1.36 1umsA11 LEU 209 HD13 -0.21 -0.07 -0.14 -0.04 0.93 0.47 1umsA11 LEU 209 HD23 0.40 0.05 -0.30 -0.04 0.89 1.00 1umsA11 PHE 210 H 0.56 -0.01 0.08 -0.55 8.34 8.41 1umsA11 PHE 210 HA 0.30 -0.12 0.28 -0.75 4.62 4.33 1umsA11 PHE 210 HB2 0.22 0.28 0.26 -0.04 3.15 3.87 1umsA11 PHE 210 HB3 0.40 -0.02 0.14 -0.04 3.06 3.54 1umsA11 PHE 210 HD2 -0.08 0.03 0.05 -0.04 7.28 7.24 1umsA11 PHE 210 HE2 -0.40 -0.02 -0.00 -0.04 7.38 6.92 1umsA11 PHE 210 HZ -0.32 -0.01 0.00 -0.04 7.32 6.95 1umsA11 HIS 211 H -0.01 -0.02 0.12 -0.55 8.41 7.96 1umsA11 HIS 211 HA -0.09 0.01 0.42 -0.75 4.63 4.22 1umsA11 HIS 211 HB2 -0.27 0.19 -0.13 -0.04 3.26 3.02 1umsA11 HIS 211 HB3 -0.13 -0.03 0.07 -0.04 3.20 3.07 1umsA11 HIS 211 HD2 -1.76 -0.09 -0.00 -0.04 6.97 5.07 1umsA11 HIS 211 HE1 0.12 0.00 0.01 -0.04 7.75 7.84 1umsA11 SER 212 H -0.03 0.25 0.21 -0.55 8.46 8.35 1umsA11 SER 212 HA -0.01 0.07 0.28 -0.75 4.49 4.09 1umsA11 SER 212 HB2 -0.02 -0.05 -0.10 -0.04 3.95 3.75 1umsA11 SER 212 HB3 -0.02 -0.23 0.09 -0.04 3.93 3.73 1umsA11 ALA 213 H -0.02 0.16 -0.03 -0.55 8.40 7.97 1umsA11 ALA 213 HA -0.03 0.12 0.29 -0.75 4.34 3.97 1umsA11 ALA 213 HB3 -0.06 0.06 0.00 -0.04 1.41 1.37 1umsA11 ASN 214 H 0.01 0.17 0.08 -0.55 8.53 8.24 1umsA11 ASN 214 HA -0.03 0.25 0.68 -0.75 4.76 4.90 1umsA11 ASN 214 HB2 0.04 -0.24 0.00 -0.04 2.88 2.64 1umsA11 ASN 214 HB3 0.02 0.12 0.05 -0.04 2.79 2.94 1umsA11 ASN 214 HD21 0.01 -0.20 -0.11 -0.04 7.03 6.69 1umsA11 ASN 214 HD22 -0.01 0.13 -0.09 -0.04 7.74 7.73 1umsA11 THR 215 H 0.01 0.24 0.09 -0.55 8.28 8.06 1umsA11 THR 215 HA 0.23 0.11 0.54 -0.75 4.39 4.52 1umsA11 THR 215 HB 0.09 0.06 0.18 -0.04 4.32 4.61 1umsA11 THR 215 HG23 -0.06 0.01 0.02 -0.04 1.22 1.16 1umsA11 GLU 216 H 0.30 0.34 -0.07 -0.55 8.60 8.62 1umsA11 GLU 216 HA 0.10 0.08 0.44 -0.75 4.29 4.15 1umsA11 GLU 216 HB2 0.07 0.13 -0.05 -0.04 2.09 2.20 1umsA11 GLU 216 HB3 0.06 0.19 -0.03 -0.04 1.99 2.16 1umsA11 GLU 216 HG2 0.07 -0.26 -0.42 -0.04 2.34 1.68 1umsA11 GLU 216 HG3 0.06 -0.05 -0.26 -0.04 2.34 2.05 1umsA11 ALA 217 H 0.15 0.01 -0.03 -0.55 8.40 7.98 1umsA11 ALA 217 HA 0.05 0.20 0.04 -0.75 4.34 3.88 1umsA11 ALA 217 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 1umsA11 LEU 218 H -0.12 -0.27 0.28 -0.55 8.37 7.71 1umsA11 LEU 218 HA -0.32 0.23 0.61 -0.75 4.35 4.12 1umsA11 LEU 218 HB2 -0.59 -0.01 0.15 -0.04 1.64 1.14 1umsA11 LEU 218 HB3 -0.21 0.05 -0.07 -0.04 1.64 1.37 1umsA11 LEU 218 HG -0.29 -0.02 0.08 -0.04 1.64 1.36 1umsA11 LEU 218 HD13 -1.26 0.04 0.00 -0.04 0.93 -0.33 1umsA11 LEU 218 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1umsA11 MET 219 H 0.03 -0.25 -0.18 -0.55 8.47 7.52 1umsA11 MET 219 HA 0.17 0.20 0.44 -0.75 4.52 4.57 1umsA11 MET 219 HB2 0.03 -0.23 -0.21 -0.04 2.15 1.70 1umsA11 MET 219 HB3 0.04 0.21 -0.21 -0.04 2.03 2.02 1umsA11 MET 219 HG2 0.03 -0.27 -0.18 -0.04 2.63 2.16 1umsA11 MET 219 HG3 0.02 0.37 -0.28 -0.04 2.56 2.63 1umsA11 MET 219 HE3 0.14 0.03 -0.41 -0.04 2.10 1.83 1umsA11 TYR 220 H 0.24 0.01 -0.74 -0.55 8.29 7.25 1umsA11 TYR 220 HA 0.02 -0.09 0.40 -0.75 4.56 4.14 1umsA11 TYR 220 HB2 0.10 0.05 0.12 -0.04 3.06 3.29 1umsA11 TYR 220 HB3 0.13 -0.03 -0.09 -0.04 2.98 2.95 1umsA11 TYR 220 HD2 0.02 -0.14 -0.15 -0.04 7.15 6.85 1umsA11 TYR 220 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.79 1umsA11 PRO 221 HA -0.13 0.05 0.35 -0.51 4.44 4.20 1umsA11 PRO 221 HB2 -0.36 -0.03 0.04 -0.04 2.28 1.89 1umsA11 PRO 221 HB3 -0.16 0.05 -0.05 -0.04 2.02 1.81 1umsA11 PRO 221 HG2 -0.58 0.04 -0.03 -0.04 2.03 1.42 1umsA11 PRO 221 HG3 -0.26 0.06 0.02 -0.04 2.03 1.81 1umsA11 PRO 221 HD2 -1.17 0.12 0.06 -0.04 3.68 2.65 1umsA11 PRO 221 HD3 -0.27 -0.04 0.08 -0.04 3.65 3.37 1umsA11 LEU 222 H 0.19 0.28 -0.08 -0.55 8.37 8.21 1umsA11 LEU 222 HA -0.04 0.01 0.46 -0.75 4.35 4.03 1umsA11 LEU 222 HB2 -0.06 0.20 -0.00 -0.04 1.64 1.74 1umsA11 LEU 222 HB3 -0.03 -0.03 -0.29 -0.04 1.64 1.25 1umsA11 LEU 222 HG -0.07 0.03 -0.05 -0.04 1.64 1.51 1umsA11 LEU 222 HD13 -0.28 -0.00 -0.32 -0.04 0.93 0.28 1umsA11 LEU 222 HD23 -0.04 0.02 0.09 -0.04 0.89 0.92 1umsA11 TYR 223 H 0.04 0.16 0.10 -0.55 8.29 8.04 1umsA11 TYR 223 HA -0.06 -0.14 0.41 -0.75 4.56 4.02 1umsA11 TYR 223 HB2 -0.06 -0.01 0.25 -0.04 3.06 3.20 1umsA11 TYR 223 HB3 -0.15 0.21 0.20 -0.04 2.98 3.20 1umsA11 TYR 223 HD2 -0.03 -0.05 -0.11 -0.04 7.15 6.91 1umsA11 TYR 223 HE2 -0.08 -0.03 -0.12 -0.04 6.85 6.58 1umsA11 HIS 224 H -0.25 -0.04 0.26 -0.55 8.41 7.83 1umsA11 HIS 224 HA -0.43 0.03 0.24 -0.75 4.63 3.71 1umsA11 HIS 224 HB2 0.09 0.03 -0.02 -0.04 3.26 3.33 1umsA11 HIS 224 HB3 -0.08 -0.01 0.17 -0.04 3.20 3.23 1umsA11 HIS 224 HD2 -0.22 0.03 0.10 -0.04 6.97 6.84 1umsA11 HIS 224 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.59 1umsA11 SER 225 H -0.26 -0.01 0.16 -0.55 8.46 7.81 1umsA11 SER 225 HA -0.60 0.22 0.49 -0.75 4.49 3.85 1umsA11 SER 225 HB2 0.07 0.05 -0.01 -0.04 3.95 4.02 1umsA11 SER 225 HB3 0.14 -0.07 0.04 -0.04 3.93 4.00 1umsA11 LEU 226 H -0.69 0.23 0.12 -0.55 8.37 7.48 1umsA11 LEU 226 HA -0.50 0.12 0.38 -0.75 4.35 3.60 1umsA11 LEU 226 HB2 -1.77 0.05 0.11 -0.04 1.64 -0.01 1umsA11 LEU 226 HB3 -0.63 0.07 0.12 -0.04 1.64 1.16 1umsA11 LEU 226 HG -0.56 0.03 0.05 -0.04 1.64 1.11 1umsA11 LEU 226 HD13 -0.81 0.02 0.00 -0.04 0.93 0.10 1umsA11 LEU 226 HD23 -0.11 0.05 -0.08 -0.04 0.89 0.70 1umsA11 THR 227 H -0.44 0.63 -0.08 -0.55 8.28 7.84 1umsA11 THR 227 HA -0.67 0.11 0.37 -0.75 4.39 3.45 1umsA11 THR 227 HB -0.64 0.01 0.17 -0.04 4.32 3.82 1umsA11 THR 227 HG23 -1.08 -0.03 -0.10 -0.04 1.22 -0.04 1umsA11 ASP 228 H -0.37 0.14 -1.15 -0.55 8.40 6.47 1umsA11 ASP 228 HA -0.08 0.14 0.56 -0.75 4.63 4.50 1umsA11 ASP 228 HB2 -0.16 0.06 0.08 -0.04 2.71 2.65 1umsA11 ASP 228 HB3 -0.07 0.03 0.07 -0.04 2.70 2.68 1umsA11 LEU 229 H 0.03 0.60 -0.37 -0.55 8.37 8.09 1umsA11 LEU 229 HA 0.19 -0.01 0.42 -0.75 4.35 4.20 1umsA11 LEU 229 HB2 0.40 -0.03 -0.06 -0.04 1.64 1.91 1umsA11 LEU 229 HB3 0.25 0.04 0.13 -0.04 1.64 2.03 1umsA11 LEU 229 HG 0.34 -0.14 -0.61 -0.04 1.64 1.19 1umsA11 LEU 229 HD13 0.12 -0.07 -0.05 -0.04 0.93 0.90 1umsA11 LEU 229 HD23 0.42 -0.00 0.02 -0.04 0.89 1.29 1umsA11 THR 230 H 0.06 0.31 -0.05 -0.55 8.28 8.06 1umsA11 THR 230 HA 0.05 0.18 0.62 -0.75 4.39 4.49 1umsA11 THR 230 HB 0.03 -0.00 -0.12 -0.04 4.32 4.18 1umsA11 THR 230 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1umsA11 ARG 231 H 0.06 0.07 0.11 -0.55 8.46 8.14 1umsA11 ARG 231 HA 0.06 0.12 0.36 -0.75 4.34 4.13 1umsA11 ARG 231 HB2 0.03 0.16 -0.05 -0.04 1.90 2.00 1umsA11 ARG 231 HB3 0.03 -0.02 0.13 -0.04 1.80 1.90 1umsA11 ARG 231 HG2 0.04 -0.11 0.05 -0.04 1.67 1.61 1umsA11 ARG 231 HG3 0.04 0.07 0.05 -0.04 1.67 1.79 1umsA11 ARG 231 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1umsA11 ARG 231 HD3 0.02 -0.03 0.05 -0.04 3.22 3.21 1umsA11 PHE 232 H 0.18 0.13 -0.02 -0.55 8.34 8.08 1umsA11 PHE 232 HA -0.03 0.19 0.68 -0.75 4.62 4.71 1umsA11 PHE 232 HB2 0.02 -0.03 -0.07 -0.04 3.15 3.03 1umsA11 PHE 232 HB3 0.02 -0.06 0.15 -0.04 3.06 3.12 1umsA11 PHE 232 HD2 0.07 0.06 -0.24 -0.04 7.28 7.13 1umsA11 PHE 232 HE2 0.01 0.07 -0.29 -0.04 7.38 7.13 1umsA11 PHE 232 HZ -0.05 0.00 -0.03 -0.04 7.32 7.21 1umsA11 ARG 233 H 0.13 0.52 -0.26 -0.55 8.46 8.29 1umsA11 ARG 233 HA -0.01 -0.02 0.28 -0.75 4.34 3.83 1umsA11 ARG 233 HB2 0.04 0.01 0.06 -0.04 1.90 1.96 1umsA11 ARG 233 HB3 0.05 -0.01 0.15 -0.04 1.80 1.96 1umsA11 ARG 233 HG2 0.00 0.09 -0.16 -0.04 1.67 1.57 1umsA11 ARG 233 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.57 1umsA11 ARG 233 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1umsA11 ARG 233 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1umsA11 LEU 234 H -0.21 0.13 0.23 -0.55 8.37 7.97 1umsA11 LEU 234 HA -0.31 -0.00 0.28 -0.75 4.35 3.56 1umsA11 LEU 234 HB2 -0.40 0.09 0.06 -0.04 1.64 1.35 1umsA11 LEU 234 HB3 -0.47 -0.25 0.16 -0.04 1.64 1.04 1umsA11 LEU 234 HG -0.82 0.07 0.06 -0.04 1.64 0.91 1umsA11 LEU 234 HD13 -0.46 0.02 -0.07 -0.04 0.93 0.37 1umsA11 LEU 234 HD23 -1.82 -0.01 -0.03 -0.04 0.89 -1.01 1umsA11 SER 235 H -0.16 -0.16 0.23 -0.55 8.46 7.83 1umsA11 SER 235 HA -0.01 0.09 0.32 -0.75 4.49 4.14 1umsA11 SER 235 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 1umsA11 SER 235 HB3 -0.03 -0.24 0.20 -0.04 3.93 3.81 1umsA11 GLN 236 H -0.02 0.12 0.15 -0.55 8.47 8.18 1umsA11 GLN 236 HA -0.02 0.21 0.57 -0.75 4.36 4.36 1umsA11 GLN 236 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 1umsA11 GLN 236 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1umsA11 GLN 236 HG2 -0.02 0.04 0.10 -0.04 2.40 2.48 1umsA11 GLN 236 HG3 -0.01 0.03 0.02 -0.04 2.39 2.38 1umsA11 GLN 236 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1umsA11 GLN 236 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.68 1umsA11 ASP 237 H -0.04 -0.15 -0.23 -0.55 8.40 7.44 1umsA11 ASP 237 HA -0.04 0.24 0.60 -0.75 4.63 4.67 1umsA11 ASP 237 HB2 -0.11 -0.05 0.03 -0.04 2.71 2.54 1umsA11 ASP 237 HB3 -0.06 0.00 0.01 -0.04 2.70 2.61 1umsA11 ASP 238 H -0.06 -0.22 -0.51 -0.55 8.40 7.07 1umsA11 ASP 238 HA -0.06 0.12 0.35 -0.75 4.63 4.29 1umsA11 ASP 238 HB2 -0.29 -0.07 -0.05 -0.04 2.71 2.26 1umsA11 ASP 238 HB3 -0.14 -0.21 -0.20 -0.04 2.70 2.11 1umsA11 ILE 239 H -0.05 0.14 -0.55 -0.55 8.25 7.24 1umsA11 ILE 239 HA -0.09 0.10 0.48 -0.75 4.18 3.92 1umsA11 ILE 239 HB -0.03 0.18 0.10 -0.04 1.89 2.09 1umsA11 ILE 239 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 1umsA11 ILE 239 HG13 -0.04 0.11 0.08 -0.04 1.21 1.32 1umsA11 ILE 239 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 1umsA11 ILE 239 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 1umsA11 ASN 240 H -0.02 0.25 -0.27 -0.55 8.53 7.94 1umsA11 ASN 240 HA -0.07 0.12 0.42 -0.75 4.76 4.48 1umsA11 ASN 240 HB2 0.01 -0.00 0.20 -0.04 2.88 3.05 1umsA11 ASN 240 HB3 -0.06 0.05 0.14 -0.04 2.79 2.88 1umsA11 ASN 240 HD21 -0.08 0.06 -0.08 -0.04 7.03 6.90 1umsA11 ASN 240 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 1umsA11 GLY 241 H -0.00 0.19 -0.70 -0.55 8.43 7.38 1umsA11 GLY 241 HA2 0.29 0.00 0.34 -0.51 4.01 4.13 1umsA11 GLY 241 HA3 0.35 0.35 0.41 -0.51 4.01 4.60 1umsA11 ILE 242 H 0.01 0.44 0.17 -0.55 8.25 8.32 1umsA11 ILE 242 HA 0.12 -0.01 0.69 -0.75 4.18 4.23 1umsA11 ILE 242 HB -0.10 0.01 0.23 -0.04 1.89 1.99 1umsA11 ILE 242 HG12 -0.36 -0.07 0.03 -0.04 1.49 1.05 1umsA11 ILE 242 HG13 0.27 0.01 0.13 -0.04 1.21 1.57 1umsA11 ILE 242 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1umsA11 ILE 242 HD13 0.12 0.01 -0.11 -0.04 0.88 0.87 1umsA11 GLN 243 H -0.20 0.26 -0.18 -0.55 8.47 7.80 1umsA11 GLN 243 HA -1.91 0.13 0.55 -0.75 4.36 2.38 1umsA11 GLN 243 HB2 -0.30 0.11 0.13 -0.04 2.15 2.05 1umsA11 GLN 243 HB3 -0.66 -0.02 0.17 -0.04 2.02 1.47 1umsA11 GLN 243 HG2 -0.79 0.02 -0.00 -0.04 2.40 1.59 1umsA11 GLN 243 HG3 -0.30 0.05 0.16 -0.04 2.39 2.26 1umsA11 GLN 243 HE21 -0.11 0.14 -0.03 -0.04 6.97 6.92 1umsA11 GLN 243 HE22 -0.03 -0.08 -0.03 -0.04 7.69 7.51 1umsA11 SER 244 H -0.05 0.04 -0.97 -0.55 8.46 6.94 1umsA11 SER 244 HA 0.08 0.15 0.76 -0.75 4.49 4.72 1umsA11 SER 244 HB2 0.17 0.09 0.13 -0.04 3.95 4.29 1umsA11 SER 244 HB3 0.20 -0.18 0.13 -0.04 3.93 4.03 1umsA11 LEU 245 H 0.09 0.27 0.19 -0.55 8.37 8.37 1umsA11 LEU 245 HA 0.09 0.06 0.49 -0.75 4.35 4.23 1umsA11 LEU 245 HB2 0.14 0.10 0.38 -0.04 1.64 2.22 1umsA11 LEU 245 HB3 0.11 -0.00 0.11 -0.04 1.64 1.83 1umsA11 LEU 245 HG 0.30 -0.04 0.16 -0.04 1.64 2.01 1umsA11 LEU 245 HD13 0.06 0.03 0.13 -0.04 0.93 1.11 1umsA11 LEU 245 HD23 0.18 0.01 0.14 -0.04 0.89 1.19 1umsA11 TYR 246 H 0.16 0.29 0.02 -0.55 8.29 8.21 1umsA11 TYR 246 HA 0.03 -0.00 0.32 -0.75 4.56 4.15 1umsA11 TYR 246 HB2 0.06 0.06 0.31 -0.04 3.06 3.45 1umsA11 TYR 246 HB3 0.06 -0.21 -0.04 -0.04 2.98 2.74 1umsA11 TYR 246 HD2 0.04 0.15 -0.15 -0.04 7.15 7.14 1umsA11 TYR 246 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1umsA11 GLY 247 H 0.15 0.46 -1.21 -0.55 8.43 7.28 1umsA11 GLY 247 HA2 0.14 -0.09 0.31 -0.51 4.01 3.86 1umsA11 GLY 247 HA3 0.09 0.06 0.23 -0.51 4.01 3.88 1umsA11 PRO 248 HA 0.02 0.04 0.19 -0.51 4.44 4.17 1umsA11 PRO 248 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1umsA11 PRO 248 HB3 0.01 -0.03 0.05 -0.04 2.02 2.00 1umsA11 PRO 248 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.95 1umsA11 PRO 248 HG3 0.02 0.04 -0.02 -0.04 2.03 2.03 1umsA11 PRO 248 HD2 0.06 0.02 -0.26 -0.04 3.68 3.46 1umsA11 PRO 248 HD3 0.06 0.25 0.00 -0.04 3.65 3.92