============================================================================= 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 -12.959 -3.130 6.878 -99.200 -91.000 PHE 4 1.000 -18.244 -5.889 4.159 -99.200 -91.000 TRP 10 1.040 -11.231 -1.905 -8.300 -99.200 -91.000 TRP6 10 1.020 -10.517 0.280 -7.632 -99.200 -91.000 HIS 14 0.900 -6.144 -12.521 -13.117 -99.200 -91.000 TYR 17 0.840 0.462 -0.067 -6.724 -99.200 -91.000 TYR 22 0.840 9.644 5.533 -11.636 -99.200 -91.000 TRP 42 1.040 -0.601 -6.241 -0.222 -99.200 -91.000 TRP6 42 1.020 0.841 -6.999 1.533 -99.200 -91.000 PHE 50 1.000 -3.937 -6.477 -5.133 -99.200 -91.000 TYR 54 0.840 -3.002 -5.441 -15.186 -99.200 -91.000 PHE 64 1.000 8.185 11.619 -7.094 -99.200 -91.000 HIS 69 0.900 -0.019 16.715 -1.336 -99.200 -91.000 PHE 72 1.000 -4.985 8.306 5.444 -99.200 -91.000 TYR 73 0.840 -2.725 8.375 8.845 -99.200 -91.000 PHE 75 1.000 5.942 16.907 6.357 -99.200 -91.000 HIS 84 0.900 0.438 12.770 1.191 -99.200 -91.000 TYR 86 0.840 -6.953 10.921 0.733 -99.200 -91.000 HIS 97 0.900 -1.122 12.225 -2.747 -99.200 -91.000 PHE 98 1.000 3.883 4.731 -1.937 -99.200 -91.000 TRP 104 1.040 10.653 7.002 0.143 -99.200 -91.000 TRP6 104 1.020 9.353 6.181 1.964 -99.200 -91.000 PHE 114 1.000 7.258 -4.287 1.285 -99.200 -91.000 HIS 119 0.900 -0.433 3.022 6.120 -99.200 -91.000 HIS 123 0.900 -4.004 2.228 5.678 -99.200 -91.000 PHE 128 1.000 -8.519 3.286 6.300 -99.200 -91.000 HIS 129 0.900 -6.222 3.026 9.635 -99.200 -91.000 TYR 138 0.840 4.809 -5.259 13.601 -99.200 -91.000 TYR 141 0.840 10.903 0.031 6.713 -99.200 -91.000 HIS 142 0.900 11.416 -3.983 14.118 -99.200 -91.000 PHE 150 1.000 3.461 -8.023 5.567 -99.200 -91.000 TYR 164 0.840 -11.376 -15.273 -0.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umsA5 PHE 83 HA 0.02 -0.13 0.27 -0.75 4.62 4.03 1umsA5 PHE 83 HB2 0.13 -0.05 0.07 -0.04 3.15 3.25 1umsA5 PHE 83 HB3 0.19 0.08 0.05 -0.04 3.06 3.33 1umsA5 PHE 83 HD2 0.27 -0.00 0.03 -0.04 7.28 7.54 1umsA5 PHE 83 HE2 0.13 0.11 0.02 -0.04 7.38 7.59 1umsA5 PHE 83 HZ 0.07 -0.17 -0.01 -0.04 7.32 7.18 1umsA5 ARG 84 H -0.08 0.04 0.18 -0.55 8.46 8.05 1umsA5 ARG 84 HA -0.19 0.01 0.43 -0.75 4.34 3.84 1umsA5 ARG 84 HB2 -0.33 -0.15 0.25 -0.04 1.90 1.63 1umsA5 ARG 84 HB3 -0.24 0.11 0.14 -0.04 1.80 1.77 1umsA5 ARG 84 HG2 -0.38 0.11 0.14 -0.04 1.67 1.51 1umsA5 ARG 84 HG3 -0.25 -0.07 0.13 -0.04 1.67 1.45 1umsA5 ARG 84 HD2 -0.46 -0.00 0.16 -0.04 3.22 2.88 1umsA5 ARG 84 HD3 -0.74 -0.05 0.10 -0.04 3.22 2.48 1umsA5 THR 85 H -0.59 -0.10 0.12 -0.55 8.28 7.15 1umsA5 THR 85 HA -0.21 -0.01 0.30 -0.75 4.39 3.72 1umsA5 THR 85 HB -0.08 0.07 -0.14 -0.04 4.32 4.12 1umsA5 THR 85 HG23 -0.16 -0.05 -0.16 -0.04 1.22 0.82 1umsA5 PHE 86 H 0.01 -0.07 0.07 -0.55 8.34 7.80 1umsA5 PHE 86 HA -0.04 -0.20 0.31 -0.75 4.62 3.94 1umsA5 PHE 86 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.16 1umsA5 PHE 86 HB3 -0.02 -0.07 -0.01 -0.04 3.06 2.92 1umsA5 PHE 86 HD2 0.09 -0.10 -0.29 -0.04 7.28 6.94 1umsA5 PHE 86 HE2 0.16 -0.04 -0.05 -0.04 7.38 7.41 1umsA5 PHE 86 HZ 0.07 -0.05 -0.01 -0.04 7.32 7.28 1umsA5 PRO 87 HA 0.15 -0.04 0.41 -0.51 4.44 4.45 1umsA5 PRO 87 HB2 0.09 0.06 0.03 -0.04 2.28 2.42 1umsA5 PRO 87 HB3 0.21 0.03 0.11 -0.04 2.02 2.33 1umsA5 PRO 87 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 1umsA5 PRO 87 HG3 0.10 0.02 0.07 -0.04 2.03 2.18 1umsA5 PRO 87 HD2 -0.10 0.09 0.48 -0.04 3.68 4.11 1umsA5 PRO 87 HD3 -0.03 0.15 0.03 -0.04 3.65 3.76 1umsA5 GLY 88 H 0.07 0.42 0.17 -0.55 8.43 8.54 1umsA5 GLY 88 HA2 0.06 0.07 0.41 -0.51 4.01 4.04 1umsA5 GLY 88 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 1umsA5 ILE 89 H -0.02 0.05 -0.99 -0.55 8.25 6.75 1umsA5 ILE 89 HA -0.12 0.14 0.21 -0.75 4.18 3.66 1umsA5 ILE 89 HB 0.09 0.14 -0.15 -0.04 1.89 1.94 1umsA5 ILE 89 HG12 0.07 -0.12 -0.01 -0.04 1.49 1.39 1umsA5 ILE 89 HG13 -0.02 0.15 -0.03 -0.04 1.21 1.27 1umsA5 ILE 89 HG23 0.25 -0.03 0.09 -0.04 0.93 1.21 1umsA5 ILE 89 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.58 1umsA5 PRO 90 HA -0.11 0.10 0.14 -0.51 4.44 4.06 1umsA5 PRO 90 HB2 -0.10 0.01 0.13 -0.04 2.28 2.28 1umsA5 PRO 90 HB3 -0.07 0.07 -0.05 -0.04 2.02 1.92 1umsA5 PRO 90 HG2 -0.18 0.02 -0.04 -0.04 2.03 1.80 1umsA5 PRO 90 HG3 -0.12 0.11 0.04 -0.04 2.03 2.02 1umsA5 PRO 90 HD2 -0.23 0.16 -0.00 -0.04 3.68 3.57 1umsA5 PRO 90 HD3 -0.13 0.17 0.01 -0.04 3.65 3.66 1umsA5 LYS 91 H -0.75 0.22 -0.30 -0.55 8.42 7.04 1umsA5 LYS 91 HA -0.33 0.22 0.75 -0.75 4.32 4.20 1umsA5 LYS 91 HB2 -1.37 -0.04 0.00 -0.04 1.87 0.42 1umsA5 LYS 91 HB3 -0.63 0.08 0.16 -0.04 1.79 1.37 1umsA5 LYS 91 HG2 -0.32 0.07 -0.11 -0.04 1.46 1.07 1umsA5 LYS 91 HG3 -0.44 -0.07 -0.31 -0.04 1.46 0.60 1umsA5 LYS 91 HD2 -0.42 -0.06 -0.30 -0.04 1.69 0.88 1umsA5 LYS 91 HD3 -0.29 0.06 -0.05 -0.04 1.68 1.36 1umsA5 LYS 91 HE2 -0.20 -0.02 -0.06 -0.04 2.99 2.68 1umsA5 LYS 91 HE3 -0.24 0.03 -0.10 -0.04 2.99 2.64 1umsA5 TRP 92 H -0.24 -0.00 -0.09 -0.55 7.97 7.09 1umsA5 TRP 92 HA -0.01 0.09 0.33 -0.75 4.62 4.28 1umsA5 TRP 92 HB2 0.01 -0.06 -0.08 -0.04 3.23 3.06 1umsA5 TRP 92 HB3 -0.01 0.15 0.12 -0.04 3.23 3.46 1umsA5 TRP 92 HD1 -0.01 0.02 0.09 -0.04 7.22 7.28 1umsA5 TRP 92 HE1 0.01 -0.02 0.01 -0.04 10.20 10.15 1umsA5 TRP 92 HE3 -0.02 0.10 -0.08 -0.04 7.59 7.55 1umsA5 TRP 92 HZ2 -0.00 -0.10 -0.05 -0.04 7.44 7.24 1umsA5 TRP 92 HZ3 -0.04 0.28 0.13 -0.04 7.13 7.45 1umsA5 TRP 92 HH2 -0.05 0.01 -0.28 -0.04 7.19 6.83 1umsA5 ARG 93 H 0.20 0.16 0.24 -0.55 8.46 8.51 1umsA5 ARG 93 HA 0.13 0.29 0.42 -0.75 4.34 4.43 1umsA5 ARG 93 HB2 0.01 -0.09 -0.12 -0.04 1.90 1.66 1umsA5 ARG 93 HB3 0.06 0.10 -0.03 -0.04 1.80 1.88 1umsA5 ARG 93 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 1umsA5 ARG 93 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.62 1umsA5 ARG 93 HD2 0.05 0.13 -0.01 -0.04 3.22 3.35 1umsA5 ARG 93 HD3 0.01 -0.04 -0.20 -0.04 3.22 2.96 1umsA5 LYS 94 H 0.19 0.28 0.16 -0.55 8.42 8.49 1umsA5 LYS 94 HA 0.07 0.14 0.48 -0.75 4.32 4.26 1umsA5 LYS 94 HB2 0.08 -0.09 -0.21 -0.04 1.87 1.61 1umsA5 LYS 94 HB3 0.09 -0.09 -0.06 -0.04 1.79 1.68 1umsA5 LYS 94 HG2 0.08 0.06 0.09 -0.04 1.46 1.65 1umsA5 LYS 94 HG3 0.12 0.19 -0.47 -0.04 1.46 1.26 1umsA5 LYS 94 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 1umsA5 LYS 94 HD3 0.07 0.01 -0.04 -0.04 1.68 1.69 1umsA5 LYS 94 HE2 0.10 0.01 -0.12 -0.04 2.99 2.94 1umsA5 LYS 94 HE3 0.09 -0.04 -0.10 -0.04 2.99 2.90 1umsA5 THR 95 H 0.02 0.25 -0.01 -0.55 8.28 7.98 1umsA5 THR 95 HA -0.15 0.06 0.58 -0.75 4.39 4.12 1umsA5 THR 95 HB -0.20 0.24 -0.16 -0.04 4.32 4.16 1umsA5 THR 95 HG23 -0.02 0.00 -0.29 -0.04 1.22 0.87 1umsA5 HIS 96 H -0.02 0.11 -0.49 -0.55 8.41 7.47 1umsA5 HIS 96 HA 0.01 0.06 0.46 -0.75 4.63 4.41 1umsA5 HIS 96 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1umsA5 HIS 96 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 1umsA5 HIS 96 HD2 -0.01 -0.11 -0.16 -0.04 6.97 6.65 1umsA5 HIS 96 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.72 1umsA5 LEU 97 H -0.14 -0.13 0.08 -0.55 8.37 7.63 1umsA5 LEU 97 HA -0.00 0.25 0.70 -0.75 4.35 4.55 1umsA5 LEU 97 HB2 -0.32 -0.07 0.10 -0.04 1.64 1.31 1umsA5 LEU 97 HB3 -0.27 0.04 0.16 -0.04 1.64 1.52 1umsA5 LEU 97 HG -0.06 -0.11 -0.30 -0.04 1.64 1.13 1umsA5 LEU 97 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1umsA5 LEU 97 HD23 -0.45 0.02 -0.01 -0.04 0.89 0.41 1umsA5 THR 98 H -0.29 0.09 0.18 -0.55 8.28 7.71 1umsA5 THR 98 HA -0.68 0.61 0.63 -0.75 4.39 4.19 1umsA5 THR 98 HB -0.36 -0.17 0.09 -0.04 4.32 3.84 1umsA5 THR 98 HG23 -0.30 0.03 -0.13 -0.04 1.22 0.78 1umsA5 TYR 99 H -0.27 0.56 -0.22 -0.55 8.29 7.81 1umsA5 TYR 99 HA -0.14 0.29 0.42 -0.75 4.56 4.38 1umsA5 TYR 99 HB2 -0.06 0.04 -0.25 -0.04 3.06 2.75 1umsA5 TYR 99 HB3 -0.10 -0.14 -0.19 -0.04 2.98 2.51 1umsA5 TYR 99 HD2 -0.08 -0.02 -0.06 -0.04 7.15 6.95 1umsA5 TYR 99 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.63 1umsA5 ARG 100 H -1.14 0.45 0.14 -0.55 8.46 7.36 1umsA5 ARG 100 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1umsA5 ARG 100 HB2 -0.14 -0.01 0.23 -0.04 1.90 1.93 1umsA5 ARG 100 HB3 -0.21 0.01 -0.05 -0.04 1.80 1.51 1umsA5 ARG 100 HG2 -0.11 -0.12 -0.65 -0.04 1.67 0.74 1umsA5 ARG 100 HG3 -0.09 0.08 -0.23 -0.04 1.67 1.40 1umsA5 ARG 100 HD2 -0.08 0.01 0.02 -0.04 3.22 3.12 1umsA5 ARG 100 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.04 1umsA5 ILE 101 H 0.10 0.17 0.05 -0.55 8.25 8.02 1umsA5 ILE 101 HA 0.13 -0.04 0.70 -0.75 4.18 4.22 1umsA5 ILE 101 HB 0.07 0.12 -0.08 -0.04 1.89 1.97 1umsA5 ILE 101 HG12 0.07 0.03 0.11 -0.04 1.49 1.65 1umsA5 ILE 101 HG13 0.17 -0.02 0.03 -0.04 1.21 1.35 1umsA5 ILE 101 HG23 0.27 -0.02 0.08 -0.04 0.93 1.23 1umsA5 ILE 101 HD13 0.17 -0.01 0.05 -0.04 0.88 1.04 1umsA5 VAL 102 H -0.04 0.01 0.10 -0.55 8.24 7.76 1umsA5 VAL 102 HA -0.10 0.08 0.32 -0.75 4.13 3.67 1umsA5 VAL 102 HB -0.09 -0.12 -0.17 -0.04 2.12 1.70 1umsA5 VAL 102 HG13 -0.10 0.00 -0.02 -0.04 0.97 0.82 1umsA5 VAL 102 HG23 -0.13 0.00 0.03 -0.04 0.95 0.82 1umsA5 ASN 103 H 0.02 -0.04 -0.01 -0.55 8.53 7.96 1umsA5 ASN 103 HA 0.02 0.27 0.65 -0.75 4.76 4.95 1umsA5 ASN 103 HB2 -0.00 -0.19 -0.02 -0.04 2.88 2.63 1umsA5 ASN 103 HB3 -0.21 0.06 0.06 -0.04 2.79 2.65 1umsA5 ASN 103 HD21 -0.29 -0.29 0.14 -0.04 7.03 6.56 1umsA5 ASN 103 HD22 -0.19 0.12 0.03 -0.04 7.74 7.67 1umsA5 TYR 104 H 0.85 0.24 -0.08 -0.55 8.29 8.75 1umsA5 TYR 104 HA 0.16 0.01 0.49 -0.75 4.56 4.47 1umsA5 TYR 104 HB2 0.00 0.01 0.03 -0.04 3.06 3.06 1umsA5 TYR 104 HB3 0.07 0.06 -0.02 -0.04 2.98 3.05 1umsA5 TYR 104 HD2 0.11 -0.02 -0.00 -0.04 7.15 7.19 1umsA5 TYR 104 HE2 0.05 0.02 -0.06 -0.04 6.85 6.82 1umsA5 THR 105 H -0.12 0.08 0.01 -0.55 8.28 7.70 1umsA5 THR 105 HA -2.07 0.15 0.30 -0.75 4.39 2.02 1umsA5 THR 105 HB -0.31 -0.00 0.06 -0.04 4.32 4.03 1umsA5 THR 105 HG23 0.18 -0.02 -0.13 -0.04 1.22 1.20 1umsA5 PRO 106 HA -0.16 0.07 0.32 -0.51 4.44 4.16 1umsA5 PRO 106 HB2 -0.05 0.04 0.21 -0.04 2.28 2.45 1umsA5 PRO 106 HB3 -0.07 0.00 0.15 -0.04 2.02 2.06 1umsA5 PRO 106 HG2 -0.02 0.07 0.01 -0.04 2.03 2.05 1umsA5 PRO 106 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 1umsA5 PRO 106 HD2 -0.37 0.06 0.15 -0.04 3.68 3.49 1umsA5 PRO 106 HD3 -0.23 0.16 0.22 -0.04 3.65 3.76 1umsA5 ASP 107 H -0.02 0.16 -0.72 -0.55 8.40 7.27 1umsA5 ASP 107 HA 0.01 0.17 0.60 -0.75 4.63 4.65 1umsA5 ASP 107 HB2 0.32 -0.16 0.04 -0.04 2.71 2.87 1umsA5 ASP 107 HB3 0.07 -0.04 -0.07 -0.04 2.70 2.62 1umsA5 LEU 108 H 0.08 -0.08 -0.05 -0.55 8.37 7.79 1umsA5 LEU 108 HA 0.02 0.22 0.51 -0.75 4.35 4.35 1umsA5 LEU 108 HB2 -0.02 -0.08 -0.06 -0.04 1.64 1.44 1umsA5 LEU 108 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1umsA5 LEU 108 HG 0.17 -0.09 -0.26 -0.04 1.64 1.42 1umsA5 LEU 108 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1umsA5 LEU 108 HD23 0.04 0.01 -0.12 -0.04 0.89 0.79 1umsA5 PRO 109 HA -0.08 0.18 0.62 -0.51 4.44 4.65 1umsA5 PRO 109 HB2 -0.06 -0.16 0.05 -0.04 2.28 2.06 1umsA5 PRO 109 HB3 -0.06 0.09 0.11 -0.04 2.02 2.11 1umsA5 PRO 109 HG2 -0.03 0.07 0.06 -0.04 2.03 2.10 1umsA5 PRO 109 HG3 -0.03 0.14 0.07 -0.04 2.03 2.17 1umsA5 PRO 109 HD2 -0.02 0.03 0.17 -0.04 3.68 3.81 1umsA5 PRO 109 HD3 -0.02 0.24 0.10 -0.04 3.65 3.93 1umsA5 LYS 110 H -0.21 0.28 0.15 -0.55 8.42 8.08 1umsA5 LYS 110 HA -0.38 0.17 0.30 -0.75 4.32 3.65 1umsA5 LYS 110 HB2 -1.12 0.02 -0.02 -0.04 1.87 0.70 1umsA5 LYS 110 HB3 -1.59 0.14 0.06 -0.04 1.79 0.35 1umsA5 LYS 110 HG2 -0.27 0.07 0.12 -0.04 1.46 1.34 1umsA5 LYS 110 HG3 -0.27 -0.05 0.14 -0.04 1.46 1.24 1umsA5 LYS 110 HD2 -0.24 0.00 0.03 -0.04 1.69 1.44 1umsA5 LYS 110 HD3 -0.21 0.06 0.06 -0.04 1.68 1.55 1umsA5 LYS 110 HE2 0.03 0.02 0.04 -0.04 2.99 3.05 1umsA5 LYS 110 HE3 -0.05 0.04 0.07 -0.04 2.99 3.02 1umsA5 ASP 111 H -0.20 0.14 -0.17 -0.55 8.40 7.62 1umsA5 ASP 111 HA 0.00 0.13 0.41 -0.75 4.63 4.42 1umsA5 ASP 111 HB2 -0.04 0.05 0.07 -0.04 2.71 2.74 1umsA5 ASP 111 HB3 -0.05 0.01 -0.05 -0.04 2.70 2.58 1umsA5 ALA 112 H -0.10 0.30 -0.67 -0.55 8.40 7.39 1umsA5 ALA 112 HA -0.04 0.16 0.54 -0.75 4.34 4.24 1umsA5 ALA 112 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1umsA5 VAL 113 H -0.12 0.44 -0.18 -0.55 8.24 7.83 1umsA5 VAL 113 HA -0.25 -0.08 0.55 -0.75 4.13 3.60 1umsA5 VAL 113 HB -0.15 0.21 0.14 -0.04 2.12 2.28 1umsA5 VAL 113 HG13 -0.17 -0.02 -0.04 -0.04 0.97 0.70 1umsA5 VAL 113 HG23 -0.21 0.01 -0.01 -0.04 0.95 0.70 1umsA5 ASP 114 H -0.03 0.46 -0.17 -0.55 8.40 8.12 1umsA5 ASP 114 HA 0.01 0.00 0.44 -0.75 4.63 4.33 1umsA5 ASP 114 HB2 0.23 0.09 0.10 -0.04 2.71 3.09 1umsA5 ASP 114 HB3 0.05 0.11 0.11 -0.04 2.70 2.93 1umsA5 SER 115 H -0.05 0.31 -0.46 -0.55 8.46 7.72 1umsA5 SER 115 HA -0.05 0.05 0.33 -0.75 4.49 4.07 1umsA5 SER 115 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1umsA5 SER 115 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1umsA5 ALA 116 H -0.13 0.23 -0.50 -0.55 8.40 7.46 1umsA5 ALA 116 HA 0.11 0.05 0.37 -0.75 4.34 4.13 1umsA5 ALA 116 HB3 -0.24 -0.02 0.07 -0.04 1.41 1.18 1umsA5 VAL 117 H -0.33 0.42 -0.14 -0.55 8.24 7.64 1umsA5 VAL 117 HA -0.49 -0.03 0.36 -0.75 4.13 3.22 1umsA5 VAL 117 HB -0.25 0.20 0.22 -0.04 2.12 2.24 1umsA5 VAL 117 HG13 -0.70 -0.01 -0.05 -0.04 0.97 0.17 1umsA5 VAL 117 HG23 -0.30 -0.04 0.04 -0.04 0.95 0.61 1umsA5 GLU 118 H -0.27 0.45 0.05 -0.55 8.60 8.28 1umsA5 GLU 118 HA -0.23 -0.01 0.31 -0.75 4.29 3.60 1umsA5 GLU 118 HB2 -0.10 0.01 0.07 -0.04 2.09 2.02 1umsA5 GLU 118 HB3 -0.10 0.03 0.06 -0.04 1.99 1.95 1umsA5 GLU 118 HG2 -0.07 0.05 -0.20 -0.04 2.34 2.08 1umsA5 GLU 118 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 1umsA5 LYS 119 H -0.11 0.42 -0.54 -0.55 8.42 7.63 1umsA5 LYS 119 HA -0.12 0.07 0.60 -0.75 4.32 4.12 1umsA5 LYS 119 HB2 0.17 0.18 0.22 -0.04 1.87 2.40 1umsA5 LYS 119 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 1umsA5 LYS 119 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 1umsA5 LYS 119 HG3 -0.07 0.02 0.09 -0.04 1.46 1.45 1umsA5 LYS 119 HD2 -0.05 -0.09 -0.11 -0.04 1.69 1.40 1umsA5 LYS 119 HD3 -0.02 0.08 0.04 -0.04 1.68 1.74 1umsA5 LYS 119 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 1umsA5 LYS 119 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1umsA5 ALA 120 H -0.15 0.48 0.17 -0.55 8.40 8.34 1umsA5 ALA 120 HA -0.88 -0.11 0.43 -0.75 4.34 3.02 1umsA5 ALA 120 HB3 -0.38 -0.01 0.12 -0.04 1.41 1.09 1umsA5 LEU 121 H -0.59 0.32 -0.27 -0.55 8.37 7.27 1umsA5 LEU 121 HA -0.69 -0.07 0.25 -0.75 4.35 3.08 1umsA5 LEU 121 HB2 -0.21 0.27 0.00 -0.04 1.64 1.66 1umsA5 LEU 121 HB3 -0.01 0.26 -0.13 -0.04 1.64 1.71 1umsA5 LEU 121 HG -0.11 0.07 -0.25 -0.04 1.64 1.31 1umsA5 LEU 121 HD13 -0.43 -0.03 -0.12 -0.04 0.93 0.31 1umsA5 LEU 121 HD23 -0.59 -0.03 -0.28 -0.04 0.89 -0.05 1umsA5 LYS 122 H -0.34 0.27 -0.40 -0.55 8.42 7.40 1umsA5 LYS 122 HA -0.05 0.11 0.37 -0.75 4.32 4.00 1umsA5 LYS 122 HB2 -0.13 0.09 0.27 -0.04 1.87 2.07 1umsA5 LYS 122 HB3 -0.16 -0.02 0.15 -0.04 1.79 1.72 1umsA5 LYS 122 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.34 1umsA5 LYS 122 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.27 1umsA5 LYS 122 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1umsA5 LYS 122 HD3 0.00 0.05 0.09 -0.04 1.68 1.78 1umsA5 LYS 122 HE2 -0.04 0.10 0.06 -0.04 2.99 3.08 1umsA5 LYS 122 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.85 1umsA5 VAL 123 H -0.44 0.36 -0.08 -0.55 8.24 7.52 1umsA5 VAL 123 HA 0.06 0.20 0.82 -0.75 4.13 4.47 1umsA5 VAL 123 HB -0.09 0.02 0.07 -0.04 2.12 2.08 1umsA5 VAL 123 HG13 0.32 -0.06 0.01 -0.04 0.97 1.20 1umsA5 VAL 123 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 1umsA5 TRP 124 H -0.42 0.48 -0.06 -0.55 7.97 7.43 1umsA5 TRP 124 HA 0.07 -0.12 0.50 -0.75 4.62 4.32 1umsA5 TRP 124 HB2 -0.16 0.20 -0.01 -0.04 3.23 3.22 1umsA5 TRP 124 HB3 0.03 -0.09 0.05 -0.04 3.23 3.18 1umsA5 TRP 124 HD1 -0.56 0.00 -0.19 -0.04 7.22 6.43 1umsA5 TRP 124 HE1 -0.25 -0.06 -0.06 -0.04 10.20 9.79 1umsA5 TRP 124 HE3 -0.05 -0.09 -0.29 -0.04 7.59 7.13 1umsA5 TRP 124 HZ2 -0.26 -0.11 0.09 -0.04 7.44 7.12 1umsA5 TRP 124 HZ3 -0.50 -0.08 -0.14 -0.04 7.13 6.37 1umsA5 TRP 124 HH2 -1.66 -0.02 -0.06 -0.04 7.19 5.41 1umsA5 GLU 125 H 0.23 0.20 -0.79 -0.55 8.60 7.70 1umsA5 GLU 125 HA 0.26 0.27 0.44 -0.75 4.29 4.51 1umsA5 GLU 125 HB2 0.26 -0.10 -0.05 -0.04 2.09 2.16 1umsA5 GLU 125 HB3 0.16 0.10 0.09 -0.04 1.99 2.30 1umsA5 GLU 125 HG2 0.09 -0.08 -0.23 -0.04 2.34 2.07 1umsA5 GLU 125 HG3 0.06 0.19 0.15 -0.04 2.34 2.69 1umsA5 GLU 126 H 0.18 0.15 -0.23 -0.55 8.60 8.16 1umsA5 GLU 126 HA 0.10 0.06 0.44 -0.75 4.29 4.13 1umsA5 GLU 126 HB2 0.12 -0.02 0.22 -0.04 2.09 2.36 1umsA5 GLU 126 HB3 0.17 -0.06 0.14 -0.04 1.99 2.20 1umsA5 GLU 126 HG2 0.08 0.03 0.06 -0.04 2.34 2.47 1umsA5 GLU 126 HG3 0.10 -0.10 0.02 -0.04 2.34 2.32 1umsA5 VAL 127 H 0.23 0.15 -0.27 -0.55 8.24 7.80 1umsA5 VAL 127 HA 0.18 0.05 0.36 -0.75 4.13 3.97 1umsA5 VAL 127 HB 0.13 -0.05 -0.00 -0.04 2.12 2.16 1umsA5 VAL 127 HG13 0.17 -0.02 -0.02 -0.04 0.97 1.07 1umsA5 VAL 127 HG23 0.22 -0.04 0.15 -0.04 0.95 1.23 1umsA5 THR 128 H 0.23 0.19 0.11 -0.55 8.28 8.26 1umsA5 THR 128 HA 0.34 0.11 0.62 -0.75 4.39 4.70 1umsA5 THR 128 HB 0.13 0.06 0.28 -0.04 4.32 4.76 1umsA5 THR 128 HG23 0.26 0.01 0.12 -0.04 1.22 1.57 1umsA5 PRO 129 HA -0.03 0.07 0.45 -0.51 4.44 4.42 1umsA5 PRO 129 HB2 0.06 -0.20 0.02 -0.04 2.28 2.12 1umsA5 PRO 129 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.92 1umsA5 PRO 129 HG2 -0.08 0.20 0.15 -0.04 2.03 2.25 1umsA5 PRO 129 HG3 -0.09 0.04 0.14 -0.04 2.03 2.08 1umsA5 PRO 129 HD2 0.42 -0.10 0.37 -0.04 3.68 4.32 1umsA5 PRO 129 HD3 0.15 0.36 0.22 -0.04 3.65 4.34 1umsA5 LEU 130 H -0.04 -0.12 -0.78 -0.55 8.37 6.88 1umsA5 LEU 130 HA -0.30 -0.11 0.24 -0.75 4.35 3.42 1umsA5 LEU 130 HB2 -0.63 0.11 -0.08 -0.04 1.64 1.00 1umsA5 LEU 130 HB3 -1.25 -0.23 -0.01 -0.04 1.64 0.12 1umsA5 LEU 130 HG -0.24 0.08 0.08 -0.04 1.64 1.52 1umsA5 LEU 130 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1umsA5 LEU 130 HD23 -0.29 -0.02 0.01 -0.04 0.89 0.55 1umsA5 THR 131 H -0.43 -0.25 0.02 -0.55 8.28 7.07 1umsA5 THR 131 HA 0.04 0.29 0.80 -0.75 4.39 4.75 1umsA5 THR 131 HB 0.10 -0.20 0.06 -0.04 4.32 4.25 1umsA5 THR 131 HG23 0.17 0.03 -0.12 -0.04 1.22 1.27 1umsA5 PHE 132 H -0.19 -0.29 0.11 -0.55 8.34 7.41 1umsA5 PHE 132 HA -0.03 0.05 0.03 -0.75 4.62 3.92 1umsA5 PHE 132 HB2 0.00 0.07 -0.07 -0.04 3.15 3.11 1umsA5 PHE 132 HB3 0.06 0.01 -0.16 -0.04 3.06 2.93 1umsA5 PHE 132 HD2 0.04 0.21 -0.34 -0.04 7.28 7.15 1umsA5 PHE 132 HE2 0.16 0.10 -0.33 -0.04 7.38 7.27 1umsA5 PHE 132 HZ 0.17 -0.03 -0.09 -0.04 7.32 7.33 1umsA5 SER 133 H 0.01 0.08 -0.20 -0.55 8.46 7.79 1umsA5 SER 133 HA 0.05 -0.11 0.26 -0.75 4.49 3.93 1umsA5 SER 133 HB2 0.15 0.04 -0.37 -0.04 3.95 3.73 1umsA5 SER 133 HB3 0.07 0.00 -0.10 -0.04 3.93 3.86 1umsA5 ARG 134 H 0.01 0.03 0.07 -0.55 8.46 8.02 1umsA5 ARG 134 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 1umsA5 ARG 134 HB2 0.03 0.03 -0.02 -0.04 1.90 1.90 1umsA5 ARG 134 HB3 0.00 0.10 -0.04 -0.04 1.80 1.82 1umsA5 ARG 134 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 1umsA5 ARG 134 HG3 0.03 -0.07 0.09 -0.04 1.67 1.68 1umsA5 ARG 134 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 1umsA5 ARG 134 HD3 0.03 0.04 -0.00 -0.04 3.22 3.24 1umsA5 LEU 135 H -0.11 0.07 0.30 -0.55 8.37 8.09 1umsA5 LEU 135 HA -0.15 -0.12 0.39 -0.75 4.35 3.71 1umsA5 LEU 135 HB2 -0.05 -0.08 0.16 -0.04 1.64 1.63 1umsA5 LEU 135 HB3 -0.03 0.11 -0.02 -0.04 1.64 1.67 1umsA5 LEU 135 HG -0.11 -0.11 0.04 -0.04 1.64 1.42 1umsA5 LEU 135 HD13 -0.05 0.03 0.01 -0.04 0.93 0.88 1umsA5 LEU 135 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 1umsA5 TYR 136 H -0.04 -0.01 0.20 -0.55 8.29 7.90 1umsA5 TYR 136 HA -0.02 0.15 0.78 -0.75 4.56 4.71 1umsA5 TYR 136 HB2 -0.03 -0.08 0.05 -0.04 3.06 2.96 1umsA5 TYR 136 HB3 -0.02 -0.01 0.06 -0.04 2.98 2.97 1umsA5 TYR 136 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.97 1umsA5 TYR 136 HE2 0.02 -0.08 -0.30 -0.04 6.85 6.45 1umsA5 GLU 137 H 0.04 0.03 0.04 -0.55 8.60 8.17 1umsA5 GLU 137 HA 0.03 0.13 0.60 -0.75 4.29 4.29 1umsA5 GLU 137 HB2 0.03 0.10 -0.06 -0.04 2.09 2.12 1umsA5 GLU 137 HB3 0.03 -0.11 0.13 -0.04 1.99 2.00 1umsA5 GLU 137 HG2 0.04 0.14 -0.14 -0.04 2.34 2.34 1umsA5 GLU 137 HG3 0.10 -0.12 -0.47 -0.04 2.34 1.81 1umsA5 GLY 138 H 0.01 0.10 0.06 -0.55 8.43 8.05 1umsA5 GLY 138 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1umsA5 GLY 138 HA3 0.00 -0.02 0.39 -0.51 4.01 3.88 1umsA5 GLU 139 H -0.00 0.04 0.11 -0.55 8.60 8.21 1umsA5 GLU 139 HA -0.03 -0.00 0.41 -0.75 4.29 3.92 1umsA5 GLU 139 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1umsA5 GLU 139 HB3 0.03 0.15 0.05 -0.04 1.99 2.18 1umsA5 GLU 139 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 1umsA5 GLU 139 HG3 -0.00 -0.09 0.12 -0.04 2.34 2.33 1umsA5 ALA 140 H -0.07 0.09 0.08 -0.55 8.40 7.96 1umsA5 ALA 140 HA -0.11 0.14 0.67 -0.75 4.34 4.28 1umsA5 ALA 140 HB3 -0.20 0.02 -0.08 -0.04 1.41 1.11 1umsA5 ASP 141 H -0.49 -0.08 -0.06 -0.55 8.40 7.23 1umsA5 ASP 141 HA -2.36 0.21 0.47 -0.75 4.63 2.20 1umsA5 ASP 141 HB2 -1.02 -0.11 0.12 -0.04 2.71 1.67 1umsA5 ASP 141 HB3 -0.49 0.09 0.08 -0.04 2.70 2.34 1umsA5 ILE 142 H -0.34 0.12 0.09 -0.55 8.25 7.56 1umsA5 ILE 142 HA -0.18 0.59 1.04 -0.75 4.18 4.87 1umsA5 ILE 142 HB -0.11 -0.14 -0.06 -0.04 1.89 1.54 1umsA5 ILE 142 HG12 0.09 0.01 0.08 -0.04 1.49 1.63 1umsA5 ILE 142 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 1umsA5 ILE 142 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.68 1umsA5 ILE 142 HD13 0.12 -0.03 0.14 -0.04 0.88 1.07 1umsA5 MET 143 H -0.22 1.01 0.37 -0.55 8.47 9.08 1umsA5 MET 143 HA -0.42 0.02 0.98 -0.75 4.52 4.35 1umsA5 MET 143 HB2 -0.17 0.06 0.06 -0.04 2.15 2.06 1umsA5 MET 143 HB3 -0.21 -0.03 0.13 -0.04 2.03 1.89 1umsA5 MET 143 HG2 -0.16 -0.00 -0.09 -0.04 2.63 2.33 1umsA5 MET 143 HG3 -0.28 -0.15 -0.39 -0.04 2.56 1.70 1umsA5 MET 143 HE3 -0.10 0.03 0.01 -0.04 2.10 1.99 1umsA5 ILE 144 H -0.20 0.51 0.34 -0.55 8.25 8.35 1umsA5 ILE 144 HA -0.23 0.10 0.84 -0.75 4.18 4.14 1umsA5 ILE 144 HB -0.00 -0.12 0.37 -0.04 1.89 2.09 1umsA5 ILE 144 HG12 -0.10 0.17 -0.10 -0.04 1.49 1.41 1umsA5 ILE 144 HG13 0.37 -0.07 -0.05 -0.04 1.21 1.42 1umsA5 ILE 144 HG23 -0.46 0.04 0.05 -0.04 0.93 0.52 1umsA5 ILE 144 HD13 -0.19 0.07 -0.49 -0.04 0.88 0.23 1umsA5 SER 145 H -0.11 0.32 0.45 -0.55 8.46 8.57 1umsA5 SER 145 HA -0.03 -0.23 0.39 -0.75 4.49 3.88 1umsA5 SER 145 HB2 -0.14 -0.07 0.20 -0.04 3.95 3.90 1umsA5 SER 145 HB3 -0.19 0.24 0.41 -0.04 3.93 4.35 1umsA5 PHE 146 H -0.04 0.30 0.16 -0.55 8.34 8.21 1umsA5 PHE 146 HA 0.16 -0.06 0.83 -0.75 4.62 4.80 1umsA5 PHE 146 HB2 0.22 0.14 0.17 -0.04 3.15 3.64 1umsA5 PHE 146 HB3 0.19 -0.08 -0.04 -0.04 3.06 3.09 1umsA5 PHE 146 HD2 0.16 -0.06 -0.36 -0.04 7.28 6.98 1umsA5 PHE 146 HE2 0.16 0.03 -0.11 -0.04 7.38 7.41 1umsA5 PHE 146 HZ 0.11 0.10 -0.01 -0.04 7.32 7.48 1umsA5 ALA 147 H 0.42 0.58 0.20 -0.55 8.40 9.06 1umsA5 ALA 147 HA 0.36 0.09 0.34 -0.75 4.34 4.37 1umsA5 ALA 147 HB3 0.36 0.08 -0.01 -0.04 1.41 1.79 1umsA5 VAL 148 H 0.19 0.25 0.05 -0.55 8.24 8.18 1umsA5 VAL 148 HA -0.02 0.06 0.15 -0.75 4.13 3.57 1umsA5 VAL 148 HB -0.36 0.24 0.11 -0.04 2.12 2.07 1umsA5 VAL 148 HG13 0.13 0.05 0.18 -0.04 0.97 1.29 1umsA5 VAL 148 HG23 -0.61 0.03 0.25 -0.04 0.95 0.58 1umsA5 ARG 149 H 0.04 0.01 0.06 -0.55 8.46 8.01 1umsA5 ARG 149 HA -0.77 0.06 0.39 -0.75 4.34 3.27 1umsA5 ARG 149 HB2 -0.20 0.14 0.06 -0.04 1.90 1.85 1umsA5 ARG 149 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.73 1umsA5 ARG 149 HG2 -0.05 0.11 0.08 -0.04 1.67 1.76 1umsA5 ARG 149 HG3 -0.00 0.12 -0.00 -0.04 1.67 1.74 1umsA5 ARG 149 HD2 0.11 -0.10 -0.05 -0.04 3.22 3.13 1umsA5 ARG 149 HD3 0.09 -0.21 0.07 -0.04 3.22 3.12 1umsA5 GLU 150 H -1.91 0.23 0.49 -0.55 8.60 6.86 1umsA5 GLU 150 HA -0.13 -0.02 0.37 -0.75 4.29 3.75 1umsA5 GLU 150 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 1umsA5 GLU 150 HB3 -0.46 0.01 0.12 -0.04 1.99 1.62 1umsA5 GLU 150 HG2 -0.13 0.02 -0.03 -0.04 2.34 2.16 1umsA5 GLU 150 HG3 -0.38 -0.12 -0.40 -0.04 2.34 1.41 1umsA5 HIS 151 H 0.11 0.09 -0.23 -0.55 8.41 7.83 1umsA5 HIS 151 HA 0.06 0.19 0.49 -0.75 4.63 4.61 1umsA5 HIS 151 HB2 0.15 -0.14 -0.18 -0.04 3.26 3.05 1umsA5 HIS 151 HB3 0.29 -0.11 -0.02 -0.04 3.20 3.32 1umsA5 HIS 151 HD2 0.22 -0.07 -0.10 -0.04 6.97 6.98 1umsA5 HIS 151 HE1 0.03 0.04 -0.17 -0.04 7.75 7.60 1umsA5 GLY 152 H 0.36 -0.09 0.03 -0.55 8.43 8.18 1umsA5 GLY 152 HA2 0.24 0.01 0.30 -0.51 4.01 4.04 1umsA5 GLY 152 HA3 0.19 0.19 0.57 -0.51 4.01 4.45 1umsA5 ASP 153 H 0.37 0.15 0.10 -0.55 8.40 8.47 1umsA5 ASP 153 HA 0.25 0.17 0.43 -0.75 4.63 4.72 1umsA5 ASP 153 HB2 -0.26 -0.15 -0.27 -0.04 2.71 1.99 1umsA5 ASP 153 HB3 -0.33 0.06 -0.18 -0.04 2.70 2.21 1umsA5 PHE 154 H 0.40 0.16 0.00 -0.55 8.34 8.35 1umsA5 PHE 154 HA 0.04 0.06 0.33 -0.75 4.62 4.29 1umsA5 PHE 154 HB2 -0.74 0.14 0.00 -0.04 3.15 2.50 1umsA5 PHE 154 HB3 -0.24 -0.21 -0.10 -0.04 3.06 2.47 1umsA5 PHE 154 HD2 -0.10 -0.08 0.08 -0.04 7.28 7.14 1umsA5 PHE 154 HE2 0.12 -0.03 -0.01 -0.04 7.38 7.42 1umsA5 PHE 154 HZ 0.13 -0.03 -0.05 -0.04 7.32 7.33 1umsA5 TYR 155 H 0.30 0.05 0.00 -0.55 8.29 8.09 1umsA5 TYR 155 HA -0.08 0.18 0.86 -0.75 4.56 4.77 1umsA5 TYR 155 HB2 0.10 -0.10 0.15 -0.04 3.06 3.17 1umsA5 TYR 155 HB3 -0.03 0.07 0.05 -0.04 2.98 3.03 1umsA5 TYR 155 HD2 -0.01 0.04 0.03 -0.04 7.15 7.17 1umsA5 TYR 155 HE2 0.13 -0.01 -0.02 -0.04 6.85 6.91 1umsA5 PRO 156 HA 0.20 -0.16 0.58 -0.51 4.44 4.55 1umsA5 PRO 156 HB2 0.03 0.12 -0.01 -0.04 2.28 2.38 1umsA5 PRO 156 HB3 0.32 -0.10 0.15 -0.04 2.02 2.35 1umsA5 PRO 156 HG2 0.12 0.05 0.05 -0.04 2.03 2.20 1umsA5 PRO 156 HG3 0.19 -0.08 0.06 -0.04 2.03 2.16 1umsA5 PRO 156 HD2 0.10 0.07 0.18 -0.04 3.68 4.00 1umsA5 PRO 156 HD3 0.16 0.29 -0.10 -0.04 3.65 3.95 1umsA5 PHE 157 H 0.27 0.02 0.33 -0.55 8.34 8.40 1umsA5 PHE 157 HA -0.01 0.05 0.51 -0.75 4.62 4.42 1umsA5 PHE 157 HB2 -0.02 -0.06 0.01 -0.04 3.15 3.04 1umsA5 PHE 157 HB3 -0.04 -0.17 -0.06 -0.04 3.06 2.75 1umsA5 PHE 157 HD2 -0.00 -0.03 0.11 -0.04 7.28 7.31 1umsA5 PHE 157 HE2 0.02 0.08 0.01 -0.04 7.38 7.45 1umsA5 PHE 157 HZ 0.01 0.09 0.01 -0.04 7.32 7.39 1umsA5 ASP 158 H -0.12 0.21 0.23 -0.55 8.40 8.16 1umsA5 ASP 158 HA -0.45 0.19 0.80 -0.75 4.63 4.41 1umsA5 ASP 158 HB2 -0.16 -0.02 0.19 -0.04 2.71 2.68 1umsA5 ASP 158 HB3 -0.16 0.06 0.13 -0.04 2.70 2.68 1umsA5 GLY 159 H -0.29 -0.08 -0.55 -0.55 8.43 6.96 1umsA5 GLY 159 HA2 0.20 0.00 0.16 -0.51 4.01 3.86 1umsA5 GLY 159 HA3 -0.02 0.24 0.48 -0.51 4.01 4.20 1umsA5 PRO 160 HA -0.26 -0.07 0.54 -0.51 4.44 4.14 1umsA5 PRO 160 HB2 -0.16 0.06 -0.03 -0.04 2.28 2.11 1umsA5 PRO 160 HB3 -0.27 -0.15 -0.03 -0.04 2.02 1.52 1umsA5 PRO 160 HG2 -0.08 0.08 0.09 -0.04 2.03 2.08 1umsA5 PRO 160 HG3 -0.09 0.08 0.01 -0.04 2.03 1.98 1umsA5 PRO 160 HD2 -0.03 0.14 0.10 -0.04 3.68 3.85 1umsA5 PRO 160 HD3 -0.04 0.19 -0.02 -0.04 3.65 3.74 1umsA5 GLY 161 H -0.11 0.42 -0.30 -0.55 8.43 7.89 1umsA5 GLY 161 HA2 -0.04 0.17 0.65 -0.51 4.01 4.28 1umsA5 GLY 161 HA3 -0.06 0.16 0.22 -0.51 4.01 3.82 1umsA5 ASN 162 H 0.00 0.41 -0.05 -0.55 8.53 8.35 1umsA5 ASN 162 HA 0.19 -0.09 0.49 -0.75 4.76 4.60 1umsA5 ASN 162 HB2 0.11 0.13 -0.07 -0.04 2.88 3.00 1umsA5 ASN 162 HB3 0.33 -0.16 -0.03 -0.04 2.79 2.88 1umsA5 ASN 162 HD21 0.20 0.06 -0.34 -0.04 7.03 6.91 1umsA5 ASN 162 HD22 0.09 0.03 -0.31 -0.04 7.74 7.52 1umsA5 VAL 163 H 0.12 0.91 0.88 -0.55 8.24 9.60 1umsA5 VAL 163 HA 0.49 0.04 0.78 -0.75 4.13 4.68 1umsA5 VAL 163 HB 0.07 -0.10 0.19 -0.04 2.12 2.24 1umsA5 VAL 163 HG13 0.22 0.01 -0.22 -0.04 0.97 0.93 1umsA5 VAL 163 HG23 -0.05 0.08 0.00 -0.04 0.95 0.94 1umsA5 LEU 164 H 0.26 -0.01 0.19 -0.55 8.37 8.26 1umsA5 LEU 164 HA 0.26 0.18 0.30 -0.75 4.35 4.34 1umsA5 LEU 164 HB2 0.18 -0.06 0.42 -0.04 1.64 2.14 1umsA5 LEU 164 HB3 0.18 0.09 0.13 -0.04 1.64 2.00 1umsA5 LEU 164 HG 0.12 0.13 -0.03 -0.04 1.64 1.82 1umsA5 LEU 164 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.66 1umsA5 LEU 164 HD23 -0.02 -0.03 0.20 -0.04 0.89 1.00 1umsA5 ALA 165 H 0.34 0.09 0.19 -0.55 8.40 8.48 1umsA5 ALA 165 HA 0.16 0.16 0.55 -0.75 4.34 4.46 1umsA5 ALA 165 HB3 0.05 0.04 -0.02 -0.04 1.41 1.45 1umsA5 HIS 166 H 0.31 0.37 0.09 -0.55 8.41 8.63 1umsA5 HIS 166 HA 0.24 0.17 0.89 -0.75 4.63 5.17 1umsA5 HIS 166 HB2 0.13 -0.06 -0.15 -0.04 3.26 3.14 1umsA5 HIS 166 HB3 0.16 0.12 -0.15 -0.04 3.20 3.29 1umsA5 HIS 166 HD2 0.02 0.10 -0.12 -0.04 6.97 6.92 1umsA5 HIS 166 HE1 -0.32 -0.13 -0.37 -0.04 7.75 6.88 1umsA5 ALA 167 H -0.10 0.34 -0.31 -0.55 8.40 7.79 1umsA5 ALA 167 HA -0.26 0.14 0.51 -0.75 4.34 3.97 1umsA5 ALA 167 HB3 -0.20 -0.02 -0.03 -0.04 1.41 1.13 1umsA5 TYR 168 H -0.19 0.72 0.28 -0.55 8.29 8.55 1umsA5 TYR 168 HA -0.35 0.04 0.46 -0.75 4.56 3.96 1umsA5 TYR 168 HB2 -0.10 -0.02 -0.18 -0.04 3.06 2.72 1umsA5 TYR 168 HB3 -0.13 0.01 -0.29 -0.04 2.98 2.53 1umsA5 TYR 168 HD2 -0.07 -0.02 -0.10 -0.04 7.15 6.92 1umsA5 TYR 168 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 1umsA5 ALA 169 H -0.09 0.02 0.08 -0.55 8.40 7.86 1umsA5 ALA 169 HA -0.14 0.26 0.41 -0.75 4.34 4.12 1umsA5 ALA 169 HB3 -0.19 -0.01 0.12 -0.04 1.41 1.30 1umsA5 PRO 170 HA 0.19 0.11 0.37 -0.51 4.44 4.60 1umsA5 PRO 170 HB2 -0.59 0.05 -0.10 -0.04 2.28 1.59 1umsA5 PRO 170 HB3 -0.30 -0.05 0.00 -0.04 2.02 1.64 1umsA5 PRO 170 HG2 -0.21 0.04 0.01 -0.04 2.03 1.83 1umsA5 PRO 170 HG3 -0.15 0.12 0.02 -0.04 2.03 1.98 1umsA5 PRO 170 HD2 -0.14 0.27 0.14 -0.04 3.68 3.91 1umsA5 PRO 170 HD3 0.04 -0.08 -0.46 -0.04 3.65 3.10 1umsA5 GLY 171 H -0.14 -0.01 -0.48 -0.55 8.43 7.25 1umsA5 GLY 171 HA2 -0.14 0.12 0.60 -0.51 4.01 4.09 1umsA5 GLY 171 HA3 -0.13 -0.00 0.30 -0.51 4.01 3.67 1umsA5 PRO 172 HA -0.11 0.00 0.39 -0.51 4.44 4.22 1umsA5 PRO 172 HB2 -0.01 -0.10 0.06 -0.04 2.28 2.18 1umsA5 PRO 172 HB3 -0.13 -0.00 0.09 -0.04 2.02 1.93 1umsA5 PRO 172 HG2 -0.05 0.04 0.10 -0.04 2.03 2.07 1umsA5 PRO 172 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 1umsA5 PRO 172 HD2 -0.10 0.06 0.20 -0.04 3.68 3.80 1umsA5 PRO 172 HD3 -0.09 0.15 0.14 -0.04 3.65 3.81 1umsA5 GLY 173 H -0.21 0.04 0.12 -0.55 8.43 7.84 1umsA5 GLY 173 HA2 -0.17 -0.03 0.28 -0.51 4.01 3.57 1umsA5 GLY 173 HA3 0.03 0.09 0.48 -0.51 4.01 4.10 1umsA5 ILE 174 H 0.01 0.07 -0.00 -0.55 8.25 7.78 1umsA5 ILE 174 HA -0.01 0.08 0.55 -0.75 4.18 4.05 1umsA5 ILE 174 HB -0.02 0.08 0.00 -0.04 1.89 1.91 1umsA5 ILE 174 HG12 -0.02 -0.08 0.07 -0.04 1.49 1.41 1umsA5 ILE 174 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.20 1umsA5 ILE 174 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 1umsA5 ILE 174 HD13 -0.10 0.05 0.04 -0.04 0.88 0.83 1umsA5 ASN 175 H 0.02 0.35 0.07 -0.55 8.53 8.42 1umsA5 ASN 175 HA 0.06 0.30 0.08 -0.75 4.76 4.44 1umsA5 ASN 175 HB2 0.19 -0.02 0.22 -0.04 2.88 3.24 1umsA5 ASN 175 HB3 0.01 0.13 0.21 -0.04 2.79 3.10 1umsA5 ASN 175 HD21 0.37 0.29 0.19 -0.04 7.03 7.84 1umsA5 ASN 175 HD22 0.14 -0.20 -0.01 -0.04 7.74 7.64 1umsA5 GLY 176 H 0.10 0.58 -0.12 -0.55 8.43 8.44 1umsA5 GLY 176 HA2 0.08 -0.04 0.16 -0.51 4.01 3.71 1umsA5 GLY 176 HA3 0.11 0.07 0.47 -0.51 4.01 4.15 1umsA5 ASP 177 H 0.04 0.22 0.02 -0.55 8.40 8.14 1umsA5 ASP 177 HA -0.07 0.42 1.01 -0.75 4.63 5.24 1umsA5 ASP 177 HB2 0.11 -0.13 0.05 -0.04 2.71 2.70 1umsA5 ASP 177 HB3 0.20 -0.14 -0.05 -0.04 2.70 2.68 1umsA5 ALA 178 H -0.17 0.45 0.29 -0.55 8.40 8.42 1umsA5 ALA 178 HA -0.08 0.07 0.26 -0.75 4.34 3.83 1umsA5 ALA 178 HB3 -0.32 0.00 -0.16 -0.04 1.41 0.89 1umsA5 HIS 179 H 0.15 0.14 -0.17 -0.55 8.41 7.98 1umsA5 HIS 179 HA -0.07 0.20 0.64 -0.75 4.63 4.64 1umsA5 HIS 179 HB2 0.24 0.01 -0.14 -0.04 3.26 3.33 1umsA5 HIS 179 HB3 0.04 -0.06 -0.23 -0.04 3.20 2.91 1umsA5 HIS 179 HD2 -0.38 -0.05 -0.19 -0.04 6.97 6.30 1umsA5 HIS 179 HE1 0.01 0.00 -0.14 -0.04 7.75 7.58 1umsA5 PHE 180 H 0.16 0.39 0.28 -0.55 8.34 8.62 1umsA5 PHE 180 HA 0.18 0.13 0.63 -0.75 4.62 4.81 1umsA5 PHE 180 HB2 -0.00 -0.01 0.19 -0.04 3.15 3.28 1umsA5 PHE 180 HB3 -0.25 -0.04 -0.07 -0.04 3.06 2.66 1umsA5 PHE 180 HD2 -0.06 -0.02 -0.04 -0.04 7.28 7.12 1umsA5 PHE 180 HE2 0.00 0.06 -0.21 -0.04 7.38 7.19 1umsA5 PHE 180 HZ -0.00 0.05 -0.02 -0.04 7.32 7.30 1umsA5 ASP 181 H 0.63 0.29 0.09 -0.55 8.40 8.86 1umsA5 ASP 181 HA 0.33 0.02 0.18 -0.75 4.63 4.41 1umsA5 ASP 181 HB2 0.23 -0.12 0.08 -0.04 2.71 2.86 1umsA5 ASP 181 HB3 0.18 -0.06 -0.02 -0.04 2.70 2.76 1umsA5 ASP 182 H 0.36 0.24 0.04 -0.55 8.40 8.50 1umsA5 ASP 182 HA 0.27 0.05 0.44 -0.75 4.63 4.64 1umsA5 ASP 182 HB2 0.47 -0.02 -0.01 -0.04 2.71 3.11 1umsA5 ASP 182 HB3 0.31 -0.17 0.01 -0.04 2.70 2.81 1umsA5 ASP 183 H 0.17 -0.22 -0.81 -0.55 8.40 6.99 1umsA5 ASP 183 HA 0.03 0.12 0.32 -0.75 4.63 4.35 1umsA5 ASP 183 HB2 0.11 -0.21 -0.10 -0.04 2.71 2.47 1umsA5 ASP 183 HB3 0.11 0.03 -0.21 -0.04 2.70 2.59 1umsA5 GLU 184 H -0.33 0.37 -0.23 -0.55 8.60 7.87 1umsA5 GLU 184 HA -0.39 0.11 0.20 -0.75 4.29 3.46 1umsA5 GLU 184 HB2 -2.05 0.22 0.00 -0.04 2.09 0.22 1umsA5 GLU 184 HB3 -1.73 -0.23 -0.07 -0.04 1.99 -0.08 1umsA5 GLU 184 HG2 -2.49 -0.09 -0.19 -0.04 2.34 -0.46 1umsA5 GLU 184 HG3 -0.80 0.04 -0.13 -0.04 2.34 1.41 1umsA5 GLN 185 H -0.53 0.04 -0.24 -0.55 8.47 7.19 1umsA5 GLN 185 HA -0.09 0.13 0.43 -0.75 4.36 4.07 1umsA5 GLN 185 HB2 -0.09 0.14 -0.05 -0.04 2.15 2.10 1umsA5 GLN 185 HB3 -0.11 -0.05 0.08 -0.04 2.02 1.90 1umsA5 GLN 185 HG2 -0.04 0.03 0.06 -0.04 2.40 2.41 1umsA5 GLN 185 HG3 -0.03 0.05 0.08 -0.04 2.39 2.44 1umsA5 GLN 185 HE21 -0.03 0.04 0.02 -0.04 6.97 6.96 1umsA5 GLN 185 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1umsA5 TRP 186 H -0.29 0.10 -0.13 -0.55 7.97 7.11 1umsA5 TRP 186 HA -0.06 -0.04 0.23 -0.75 4.62 3.99 1umsA5 TRP 186 HB2 -0.09 -0.07 0.07 -0.04 3.23 3.10 1umsA5 TRP 186 HB3 -0.12 -0.09 0.10 -0.04 3.23 3.08 1umsA5 TRP 186 HD1 -0.09 0.04 -0.10 -0.04 7.22 7.03 1umsA5 TRP 186 HE1 0.02 0.20 -0.47 -0.04 10.20 9.91 1umsA5 TRP 186 HE3 -0.16 -0.01 -0.46 -0.04 7.59 6.91 1umsA5 TRP 186 HZ2 0.11 -0.09 -0.11 -0.04 7.44 7.31 1umsA5 TRP 186 HZ3 -0.14 0.15 -0.22 -0.04 7.13 6.88 1umsA5 TRP 186 HH2 0.02 0.06 -0.40 -0.04 7.19 6.83 1umsA5 THR 187 H 0.26 0.26 0.39 -0.55 8.28 8.64 1umsA5 THR 187 HA 0.07 0.19 0.76 -0.75 4.39 4.65 1umsA5 THR 187 HB 0.02 0.32 0.04 -0.04 4.32 4.65 1umsA5 THR 187 HG23 -0.08 -0.19 -0.17 -0.04 1.22 0.74 1umsA5 LYS 188 H 0.09 0.28 0.01 -0.55 8.42 8.24 1umsA5 LYS 188 HA 0.33 -0.08 0.35 -0.75 4.32 4.16 1umsA5 LYS 188 HB2 0.17 0.04 0.16 -0.04 1.87 2.20 1umsA5 LYS 188 HB3 0.13 0.07 0.32 -0.04 1.79 2.27 1umsA5 LYS 188 HG2 0.06 -0.06 -0.35 -0.04 1.46 1.07 1umsA5 LYS 188 HG3 0.07 0.07 0.08 -0.04 1.46 1.64 1umsA5 LYS 188 HD2 0.05 0.05 0.03 -0.04 1.69 1.78 1umsA5 LYS 188 HD3 0.05 -0.04 0.00 -0.04 1.68 1.66 1umsA5 LYS 188 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1umsA5 LYS 188 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1umsA5 ASP 189 H 0.25 -0.02 -0.04 -0.55 8.40 8.04 1umsA5 ASP 189 HA 0.07 0.30 0.78 -0.75 4.63 5.02 1umsA5 ASP 189 HB2 0.07 0.01 -0.21 -0.04 2.71 2.53 1umsA5 ASP 189 HB3 0.03 0.14 0.13 -0.04 2.70 2.96 1umsA5 THR 190 H 0.18 0.04 -0.55 -0.55 8.28 7.40 1umsA5 THR 190 HA 0.04 0.01 0.24 -0.75 4.39 3.92 1umsA5 THR 190 HB 0.01 0.23 0.07 -0.04 4.32 4.58 1umsA5 THR 190 HG23 0.11 -0.01 0.06 -0.04 1.22 1.34 1umsA5 THR 191 H 0.16 -0.31 -0.85 -0.55 8.28 6.73 1umsA5 THR 191 HA 0.11 -0.18 0.13 -0.75 4.39 3.70 1umsA5 THR 191 HB -0.03 0.02 -0.07 -0.04 4.32 4.19 1umsA5 THR 191 HG23 -0.18 -0.01 -0.14 -0.04 1.22 0.85 1umsA5 GLY 192 H 0.33 0.01 -0.28 -0.55 8.43 7.95 1umsA5 GLY 192 HA2 0.02 0.28 0.59 -0.51 4.01 4.39 1umsA5 GLY 192 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1umsA5 THR 193 H 0.12 0.25 0.11 -0.55 8.28 8.20 1umsA5 THR 193 HA 0.27 0.14 0.49 -0.75 4.39 4.53 1umsA5 THR 193 HB -0.61 0.13 -0.15 -0.04 4.32 3.65 1umsA5 THR 193 HG23 -0.24 0.03 -0.21 -0.04 1.22 0.76 1umsA5 ASN 194 H -0.14 0.45 0.25 -0.55 8.53 8.54 1umsA5 ASN 194 HA 0.13 0.16 0.99 -0.75 4.76 5.29 1umsA5 ASN 194 HB2 -0.99 0.06 0.09 -0.04 2.88 1.99 1umsA5 ASN 194 HB3 -1.15 -0.14 0.24 -0.04 2.79 1.70 1umsA5 ASN 194 HD21 0.13 0.00 0.11 -0.04 7.03 7.22 1umsA5 ASN 194 HD22 0.12 0.09 0.08 -0.04 7.74 7.99 1umsA5 LEU 195 H -0.19 0.25 0.18 -0.55 8.37 8.08 1umsA5 LEU 195 HA -1.73 0.04 0.37 -0.75 4.35 2.28 1umsA5 LEU 195 HB2 -0.76 0.00 0.18 -0.04 1.64 1.02 1umsA5 LEU 195 HB3 -0.56 0.08 0.16 -0.04 1.64 1.28 1umsA5 LEU 195 HG -0.66 0.03 0.08 -0.04 1.64 1.05 1umsA5 LEU 195 HD13 -1.19 0.02 0.06 -0.04 0.93 -0.22 1umsA5 LEU 195 HD23 -1.72 -0.00 -0.04 -0.04 0.89 -0.92 1umsA5 PHE 196 H -0.30 0.08 -0.27 -0.55 8.34 7.29 1umsA5 PHE 196 HA -0.24 0.10 0.25 -0.75 4.62 3.97 1umsA5 PHE 196 HB2 -0.14 0.07 0.14 -0.04 3.15 3.19 1umsA5 PHE 196 HB3 -0.13 -0.10 0.11 -0.04 3.06 2.90 1umsA5 PHE 196 HD2 0.03 0.01 0.04 -0.04 7.28 7.32 1umsA5 PHE 196 HE2 0.03 -0.02 0.01 -0.04 7.38 7.36 1umsA5 PHE 196 HZ -0.19 -0.00 0.02 -0.04 7.32 7.11 1umsA5 LEU 197 H -0.12 0.22 0.01 -0.55 8.37 7.93 1umsA5 LEU 197 HA -0.02 0.10 0.59 -0.75 4.35 4.26 1umsA5 LEU 197 HB2 0.67 0.01 0.11 -0.04 1.64 2.39 1umsA5 LEU 197 HB3 0.38 0.02 0.15 -0.04 1.64 2.14 1umsA5 LEU 197 HG 0.49 0.03 -0.05 -0.04 1.64 2.07 1umsA5 LEU 197 HD13 0.29 0.00 -0.31 -0.04 0.93 0.87 1umsA5 LEU 197 HD23 0.43 0.02 0.03 -0.04 0.89 1.33 1umsA5 VAL 198 H -0.17 0.36 0.04 -0.55 8.24 7.92 1umsA5 VAL 198 HA 0.08 0.11 0.57 -0.75 4.13 4.14 1umsA5 VAL 198 HB 0.06 0.07 0.26 -0.04 2.12 2.48 1umsA5 VAL 198 HG13 -0.84 0.06 0.05 -0.04 0.97 0.20 1umsA5 VAL 198 HG23 0.36 0.05 0.04 -0.04 0.95 1.35 1umsA5 ALA 199 H -0.44 0.24 -0.42 -0.55 8.40 7.23 1umsA5 ALA 199 HA 0.26 -0.00 0.49 -0.75 4.34 4.34 1umsA5 ALA 199 HB3 -0.52 0.07 0.10 -0.04 1.41 1.03 1umsA5 ALA 200 H -0.30 0.44 0.03 -0.55 8.40 8.02 1umsA5 ALA 200 HA 0.46 -0.02 0.54 -0.75 4.34 4.57 1umsA5 ALA 200 HB3 0.22 0.03 0.18 -0.04 1.41 1.79 1umsA5 HIS 201 H 0.15 0.60 0.01 -0.55 8.41 8.62 1umsA5 HIS 201 HA -0.08 -0.02 0.37 -0.75 4.63 4.15 1umsA5 HIS 201 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 1umsA5 HIS 201 HB3 -0.00 -0.01 0.22 -0.04 3.20 3.37 1umsA5 HIS 201 HD2 -0.15 0.05 0.00 -0.04 6.97 6.83 1umsA5 HIS 201 HE1 0.31 0.05 0.01 -0.04 7.75 8.08 1umsA5 GLU 202 H 0.17 0.44 -0.37 -0.55 8.60 8.29 1umsA5 GLU 202 HA 0.04 0.00 0.34 -0.75 4.29 3.93 1umsA5 GLU 202 HB2 0.35 0.04 0.15 -0.04 2.09 2.59 1umsA5 GLU 202 HB3 0.28 0.02 0.20 -0.04 1.99 2.46 1umsA5 GLU 202 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1umsA5 GLU 202 HG3 -0.10 -0.09 -0.12 -0.04 2.34 1.98 1umsA5 ILE 203 H 0.16 0.75 0.17 -0.55 8.25 8.78 1umsA5 ILE 203 HA 0.15 0.02 0.33 -0.75 4.18 3.92 1umsA5 ILE 203 HB 0.33 0.01 -0.07 -0.04 1.89 2.13 1umsA5 ILE 203 HG12 0.30 0.12 -0.06 -0.04 1.49 1.81 1umsA5 ILE 203 HG13 -0.02 -0.07 -0.15 -0.04 1.21 0.94 1umsA5 ILE 203 HG23 -0.11 -0.00 -0.03 -0.04 0.93 0.75 1umsA5 ILE 203 HD13 -0.18 -0.04 -0.05 -0.04 0.88 0.56 1umsA5 GLY 204 H -0.02 0.62 -0.22 -0.55 8.43 8.25 1umsA5 GLY 204 HA2 -0.18 -0.02 0.39 -0.51 4.01 3.69 1umsA5 GLY 204 HA3 -0.26 0.03 0.16 -0.51 4.01 3.43 1umsA5 HIS 205 H 0.06 0.22 -0.48 -0.55 8.41 7.65 1umsA5 HIS 205 HA 0.08 -0.11 0.30 -0.75 4.63 4.15 1umsA5 HIS 205 HB2 -0.16 -0.00 0.15 -0.04 3.26 3.21 1umsA5 HIS 205 HB3 -0.05 -0.07 -0.17 -0.04 3.20 2.88 1umsA5 HIS 205 HD2 0.04 0.00 -0.07 -0.04 6.97 6.89 1umsA5 HIS 205 HE1 -0.65 -0.13 0.03 -0.04 7.75 6.96 1umsA5 SER 206 H 0.04 0.55 -0.16 -0.55 8.46 8.35 1umsA5 SER 206 HA -0.07 0.03 0.18 -0.75 4.49 3.87 1umsA5 SER 206 HB2 0.09 0.01 -0.08 -0.04 3.95 3.93 1umsA5 SER 206 HB3 0.01 0.07 -0.00 -0.04 3.93 3.97 1umsA5 LEU 207 H 0.08 0.24 -0.04 -0.55 8.37 8.10 1umsA5 LEU 207 HA 0.09 0.05 0.28 -0.75 4.35 4.02 1umsA5 LEU 207 HB2 0.03 -0.19 0.14 -0.04 1.64 1.58 1umsA5 LEU 207 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 1umsA5 LEU 207 HG 0.16 0.19 0.18 -0.04 1.64 2.13 1umsA5 LEU 207 HD13 0.17 -0.05 -0.02 -0.04 0.93 0.98 1umsA5 LEU 207 HD23 0.42 -0.01 0.04 -0.04 0.89 1.30 1umsA5 GLY 208 H -0.09 0.14 -0.06 -0.55 8.43 7.87 1umsA5 GLY 208 HA2 -0.33 0.12 0.40 -0.51 4.01 3.69 1umsA5 GLY 208 HA3 -0.40 0.04 0.61 -0.51 4.01 3.75 1umsA5 LEU 209 H -0.09 0.14 0.15 -0.55 8.37 8.03 1umsA5 LEU 209 HA 0.04 0.19 0.75 -0.75 4.35 4.57 1umsA5 LEU 209 HB2 -0.03 -0.25 0.10 -0.04 1.64 1.42 1umsA5 LEU 209 HB3 -0.08 0.10 0.10 -0.04 1.64 1.72 1umsA5 LEU 209 HG -0.18 0.04 -0.02 -0.04 1.64 1.43 1umsA5 LEU 209 HD13 -0.27 -0.04 0.03 -0.04 0.93 0.62 1umsA5 LEU 209 HD23 -0.37 0.02 0.04 -0.04 0.89 0.55 1umsA5 PHE 210 H 0.06 0.06 -1.38 -0.55 8.34 6.53 1umsA5 PHE 210 HA -0.49 -0.06 0.32 -0.75 4.62 3.63 1umsA5 PHE 210 HB2 -0.30 0.23 0.07 -0.04 3.15 3.10 1umsA5 PHE 210 HB3 -0.08 0.02 0.11 -0.04 3.06 3.06 1umsA5 PHE 210 HD2 -0.34 0.02 0.02 -0.04 7.28 6.94 1umsA5 PHE 210 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.35 1umsA5 PHE 210 HZ 0.31 -0.02 -0.02 -0.04 7.32 7.55 1umsA5 HIS 211 H -0.33 0.05 0.09 -0.55 8.41 7.68 1umsA5 HIS 211 HA 0.02 -0.07 0.40 -0.75 4.63 4.23 1umsA5 HIS 211 HB2 -0.15 0.19 -0.10 -0.04 3.26 3.16 1umsA5 HIS 211 HB3 -0.06 0.02 0.02 -0.04 3.20 3.13 1umsA5 HIS 211 HD2 0.06 0.01 0.06 -0.04 6.97 7.06 1umsA5 HIS 211 HE1 -0.34 0.02 -0.04 -0.04 7.75 7.34 1umsA5 SER 212 H 0.16 0.24 0.17 -0.55 8.46 8.48 1umsA5 SER 212 HA 0.07 0.22 0.49 -0.75 4.49 4.51 1umsA5 SER 212 HB2 0.11 0.15 -0.40 -0.04 3.95 3.77 1umsA5 SER 212 HB3 0.09 -0.13 -0.06 -0.04 3.93 3.79 1umsA5 ALA 213 H 0.05 0.10 -0.02 -0.55 8.40 7.98 1umsA5 ALA 213 HA 0.05 0.15 0.49 -0.75 4.34 4.27 1umsA5 ALA 213 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 1umsA5 ASN 214 H 0.08 0.21 -0.02 -0.55 8.53 8.25 1umsA5 ASN 214 HA 0.06 0.23 0.69 -0.75 4.76 4.99 1umsA5 ASN 214 HB2 0.08 -0.23 0.12 -0.04 2.88 2.81 1umsA5 ASN 214 HB3 0.07 0.12 0.01 -0.04 2.79 2.95 1umsA5 ASN 214 HD21 0.06 -0.23 -0.16 -0.04 7.03 6.65 1umsA5 ASN 214 HD22 0.04 0.19 -0.12 -0.04 7.74 7.80 1umsA5 THR 215 H 0.07 0.27 0.06 -0.55 8.28 8.14 1umsA5 THR 215 HA 0.24 0.06 0.58 -0.75 4.39 4.53 1umsA5 THR 215 HB 0.16 0.07 0.17 -0.04 4.32 4.68 1umsA5 THR 215 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 1umsA5 GLU 216 H 0.21 0.12 0.19 -0.55 8.60 8.57 1umsA5 GLU 216 HA -0.05 0.10 0.46 -0.75 4.29 4.04 1umsA5 GLU 216 HB2 0.03 0.18 0.03 -0.04 2.09 2.28 1umsA5 GLU 216 HB3 0.03 0.17 0.02 -0.04 1.99 2.17 1umsA5 GLU 216 HG2 0.07 -0.21 -0.46 -0.04 2.34 1.70 1umsA5 GLU 216 HG3 0.09 -0.08 -0.27 -0.04 2.34 2.03 1umsA5 ALA 217 H 0.16 0.11 0.10 -0.55 8.40 8.23 1umsA5 ALA 217 HA 0.17 0.16 -0.00 -0.75 4.34 3.91 1umsA5 ALA 217 HB3 0.13 -0.02 0.20 -0.04 1.41 1.68 1umsA5 LEU 218 H 0.03 -0.01 0.22 -0.55 8.37 8.07 1umsA5 LEU 218 HA 0.17 0.16 0.52 -0.75 4.35 4.45 1umsA5 LEU 218 HB2 -0.18 -0.04 0.12 -0.04 1.64 1.49 1umsA5 LEU 218 HB3 -0.06 0.10 -0.09 -0.04 1.64 1.54 1umsA5 LEU 218 HG -0.41 -0.02 -0.05 -0.04 1.64 1.12 1umsA5 LEU 218 HD13 -1.34 -0.02 -0.02 -0.04 0.93 -0.49 1umsA5 LEU 218 HD23 -0.74 0.03 -0.16 -0.04 0.89 -0.02 1umsA5 MET 219 H 0.13 -0.18 -0.20 -0.55 8.47 7.67 1umsA5 MET 219 HA 0.19 0.19 0.44 -0.75 4.52 4.59 1umsA5 MET 219 HB2 0.12 -0.16 -0.01 -0.04 2.15 2.06 1umsA5 MET 219 HB3 0.14 0.11 0.00 -0.04 2.03 2.24 1umsA5 MET 219 HG2 0.11 -0.00 -0.21 -0.04 2.63 2.48 1umsA5 MET 219 HG3 0.12 0.06 0.03 -0.04 2.56 2.74 1umsA5 MET 219 HE3 0.09 -0.02 -0.15 -0.04 2.10 1.99 1umsA5 TYR 220 H 0.28 -0.06 -0.46 -0.55 8.29 7.50 1umsA5 TYR 220 HA 0.07 0.03 0.37 -0.75 4.56 4.26 1umsA5 TYR 220 HB2 0.07 -0.27 0.11 -0.04 3.06 2.93 1umsA5 TYR 220 HB3 0.13 0.22 -0.04 -0.04 2.98 3.24 1umsA5 TYR 220 HD2 0.05 -0.06 -0.18 -0.04 7.15 6.92 1umsA5 TYR 220 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.72 1umsA5 PRO 221 HA -0.17 0.05 0.35 -0.51 4.44 4.16 1umsA5 PRO 221 HB2 -0.73 -0.04 0.01 -0.04 2.28 1.48 1umsA5 PRO 221 HB3 -0.25 0.03 -0.00 -0.04 2.02 1.76 1umsA5 PRO 221 HG2 -0.85 0.04 0.06 -0.04 2.03 1.24 1umsA5 PRO 221 HG3 -0.32 0.06 0.09 -0.04 2.03 1.81 1umsA5 PRO 221 HD2 -0.84 0.01 0.19 -0.04 3.68 2.99 1umsA5 PRO 221 HD3 -0.26 0.13 0.16 -0.04 3.65 3.65 1umsA5 LEU 222 H 0.23 0.20 -0.11 -0.55 8.37 8.13 1umsA5 LEU 222 HA 0.11 0.14 0.50 -0.75 4.35 4.35 1umsA5 LEU 222 HB2 0.02 0.06 -0.64 -0.04 1.64 1.04 1umsA5 LEU 222 HB3 0.09 -0.05 -0.18 -0.04 1.64 1.46 1umsA5 LEU 222 HG 0.01 0.30 0.17 -0.04 1.64 2.08 1umsA5 LEU 222 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1umsA5 LEU 222 HD23 0.10 0.01 0.04 -0.04 0.89 0.99 1umsA5 TYR 223 H 0.20 0.20 0.04 -0.55 8.29 8.17 1umsA5 TYR 223 HA 0.22 0.06 0.46 -0.75 4.56 4.54 1umsA5 TYR 223 HB2 0.15 0.01 0.05 -0.04 3.06 3.23 1umsA5 TYR 223 HB3 0.13 0.08 0.07 -0.04 2.98 3.21 1umsA5 TYR 223 HD2 0.19 0.00 0.03 -0.04 7.15 7.33 1umsA5 TYR 223 HE2 0.15 -0.14 -0.13 -0.04 6.85 6.69 1umsA5 HIS 224 H 0.16 0.49 -1.06 -0.55 8.41 7.47 1umsA5 HIS 224 HA -0.21 0.32 0.69 -0.75 4.63 4.67 1umsA5 HIS 224 HB2 -0.06 0.05 -0.05 -0.04 3.26 3.16 1umsA5 HIS 224 HB3 0.10 -0.07 -0.02 -0.04 3.20 3.18 1umsA5 HIS 224 HD2 0.09 -0.03 0.01 -0.04 6.97 6.99 1umsA5 HIS 224 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1umsA5 SER 225 H -0.06 0.10 -0.56 -0.55 8.46 7.39 1umsA5 SER 225 HA -0.07 0.08 0.32 -0.75 4.49 4.07 1umsA5 SER 225 HB2 0.23 -0.03 0.03 -0.04 3.95 4.14 1umsA5 SER 225 HB3 0.32 -0.04 0.08 -0.04 3.93 4.25 1umsA5 LEU 226 H -0.63 0.23 0.36 -0.55 8.37 7.77 1umsA5 LEU 226 HA -0.44 0.09 0.37 -0.75 4.35 3.62 1umsA5 LEU 226 HB2 -0.48 0.12 0.07 -0.04 1.64 1.30 1umsA5 LEU 226 HB3 -0.76 0.05 0.11 -0.04 1.64 0.99 1umsA5 LEU 226 HG -1.90 0.04 0.08 -0.04 1.64 -0.19 1umsA5 LEU 226 HD13 -0.41 0.01 -0.11 -0.04 0.93 0.38 1umsA5 LEU 226 HD23 -0.45 0.07 -0.09 -0.04 0.89 0.38 1umsA5 THR 227 H -0.54 0.02 -0.06 -0.55 8.28 7.15 1umsA5 THR 227 HA -0.24 0.10 0.54 -0.75 4.39 4.04 1umsA5 THR 227 HB -0.39 -0.01 0.16 -0.04 4.32 4.04 1umsA5 THR 227 HG23 -1.33 -0.01 -0.05 -0.04 1.22 -0.21 1umsA5 ASP 228 H -0.40 -0.09 -0.22 -0.55 8.40 7.14 1umsA5 ASP 228 HA -0.11 -0.10 0.27 -0.75 4.63 3.93 1umsA5 ASP 228 HB2 -0.14 0.20 0.11 -0.04 2.71 2.84 1umsA5 ASP 228 HB3 -0.18 -0.12 0.03 -0.04 2.70 2.40 1umsA5 LEU 229 H -0.45 0.12 0.01 -0.55 8.37 7.51 1umsA5 LEU 229 HA 0.16 0.00 0.47 -0.75 4.35 4.22 1umsA5 LEU 229 HB2 -0.25 -0.08 0.01 -0.04 1.64 1.28 1umsA5 LEU 229 HB3 -0.55 0.03 0.13 -0.04 1.64 1.22 1umsA5 LEU 229 HG -0.15 -0.06 -0.80 -0.04 1.64 0.59 1umsA5 LEU 229 HD13 -0.21 -0.09 -0.15 -0.04 0.93 0.44 1umsA5 LEU 229 HD23 -0.86 0.02 0.02 -0.04 0.89 0.02 1umsA5 THR 230 H -0.02 0.21 0.03 -0.55 8.28 7.96 1umsA5 THR 230 HA -0.05 0.15 0.62 -0.75 4.39 4.36 1umsA5 THR 230 HB -0.07 -0.02 -0.15 -0.04 4.32 4.04 1umsA5 THR 230 HG23 -0.06 0.07 -0.12 -0.04 1.22 1.07 1umsA5 ARG 231 H 0.01 -0.03 -0.06 -0.55 8.46 7.84 1umsA5 ARG 231 HA 0.07 0.03 0.35 -0.75 4.34 4.04 1umsA5 ARG 231 HB2 0.02 0.16 0.08 -0.04 1.90 2.11 1umsA5 ARG 231 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1umsA5 ARG 231 HG2 0.05 -0.00 -0.06 -0.04 1.67 1.61 1umsA5 ARG 231 HG3 0.06 0.01 0.04 -0.04 1.67 1.73 1umsA5 ARG 231 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1umsA5 ARG 231 HD3 0.02 0.02 0.01 -0.04 3.22 3.24 1umsA5 PHE 232 H 0.26 0.07 0.05 -0.55 8.34 8.16 1umsA5 PHE 232 HA 0.05 0.25 0.31 -0.75 4.62 4.48 1umsA5 PHE 232 HB2 0.12 -0.08 -0.00 -0.04 3.15 3.14 1umsA5 PHE 232 HB3 0.44 -0.11 -0.01 -0.04 3.06 3.34 1umsA5 PHE 232 HD2 0.21 -0.05 -0.63 -0.04 7.28 6.77 1umsA5 PHE 232 HE2 0.23 -0.04 -0.25 -0.04 7.38 7.28 1umsA5 PHE 232 HZ 0.19 0.05 -0.11 -0.04 7.32 7.41 1umsA5 ARG 233 H 0.44 -0.04 -0.08 -0.55 8.46 8.23 1umsA5 ARG 233 HA 0.23 -0.05 0.30 -0.75 4.34 4.07 1umsA5 ARG 233 HB2 0.10 -0.00 -0.14 -0.04 1.90 1.82 1umsA5 ARG 233 HB3 0.08 0.20 0.36 -0.04 1.80 2.40 1umsA5 ARG 233 HG2 0.11 0.08 -0.17 -0.04 1.67 1.65 1umsA5 ARG 233 HG3 0.10 -0.03 -0.03 -0.04 1.67 1.67 1umsA5 ARG 233 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1umsA5 ARG 233 HD3 0.05 0.02 -0.02 -0.04 3.22 3.22 1umsA5 LEU 234 H 0.25 0.06 0.00 -0.55 8.37 8.14 1umsA5 LEU 234 HA 0.18 0.04 0.20 -0.75 4.35 4.02 1umsA5 LEU 234 HB2 0.00 0.12 -0.00 -0.04 1.64 1.71 1umsA5 LEU 234 HB3 -0.22 -0.20 0.15 -0.04 1.64 1.33 1umsA5 LEU 234 HG -0.80 -0.01 -0.03 -0.04 1.64 0.75 1umsA5 LEU 234 HD13 0.43 0.01 -0.06 -0.04 0.93 1.27 1umsA5 LEU 234 HD23 -0.43 0.02 0.03 -0.04 0.89 0.46 1umsA5 SER 235 H -0.03 0.01 0.18 -0.55 8.46 8.07 1umsA5 SER 235 HA 0.09 0.03 0.49 -0.75 4.49 4.34 1umsA5 SER 235 HB2 0.06 -0.08 0.13 -0.04 3.95 4.02 1umsA5 SER 235 HB3 0.04 -0.00 0.22 -0.04 3.93 4.15 1umsA5 GLN 236 H 0.06 0.14 0.16 -0.55 8.47 8.28 1umsA5 GLN 236 HA 0.05 0.24 0.46 -0.75 4.36 4.35 1umsA5 GLN 236 HB2 0.05 0.10 0.06 -0.04 2.15 2.32 1umsA5 GLN 236 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1umsA5 GLN 236 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 1umsA5 GLN 236 HG3 0.04 0.06 0.07 -0.04 2.39 2.51 1umsA5 GLN 236 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 1umsA5 GLN 236 HE22 0.02 0.02 -0.01 -0.04 7.69 7.69 1umsA5 ASP 237 H 0.06 -0.17 -0.24 -0.55 8.40 7.50 1umsA5 ASP 237 HA 0.04 0.31 0.79 -0.75 4.63 5.02 1umsA5 ASP 237 HB2 0.03 0.06 -0.09 -0.04 2.71 2.67 1umsA5 ASP 237 HB3 0.05 -0.13 0.02 -0.04 2.70 2.61 1umsA5 ASP 238 H 0.08 -0.25 -0.03 -0.55 8.40 7.66 1umsA5 ASP 238 HA 0.25 0.34 0.61 -0.75 4.63 5.08 1umsA5 ASP 238 HB2 0.10 -0.24 0.02 -0.04 2.71 2.54 1umsA5 ASP 238 HB3 0.07 0.17 0.06 -0.04 2.70 2.96 1umsA5 ILE 239 H 0.04 -0.10 -0.62 -0.55 8.25 7.01 1umsA5 ILE 239 HA -0.00 0.03 0.49 -0.75 4.18 3.94 1umsA5 ILE 239 HB 0.03 -0.08 0.08 -0.04 1.89 1.88 1umsA5 ILE 239 HG12 0.05 -0.02 -0.03 -0.04 1.49 1.45 1umsA5 ILE 239 HG13 0.02 -0.13 -0.08 -0.04 1.21 0.98 1umsA5 ILE 239 HG23 0.02 0.03 -0.26 -0.04 0.93 0.68 1umsA5 ILE 239 HD13 0.08 -0.03 -0.22 -0.04 0.88 0.68 1umsA5 ASN 240 H 0.03 0.05 -0.60 -0.55 8.53 7.46 1umsA5 ASN 240 HA -0.04 0.09 0.32 -0.75 4.76 4.38 1umsA5 ASN 240 HB2 0.01 0.06 0.18 -0.04 2.88 3.08 1umsA5 ASN 240 HB3 0.02 0.19 0.08 -0.04 2.79 3.04 1umsA5 ASN 240 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 1umsA5 ASN 240 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 1umsA5 GLY 241 H 0.03 -0.05 -1.41 -0.55 8.43 6.46 1umsA5 GLY 241 HA2 0.06 0.18 0.61 -0.51 4.01 4.35 1umsA5 GLY 241 HA3 0.05 0.09 0.12 -0.51 4.01 3.76 1umsA5 ILE 242 H -0.03 0.25 0.07 -0.55 8.25 7.98 1umsA5 ILE 242 HA -0.01 -0.03 0.62 -0.75 4.18 4.01 1umsA5 ILE 242 HB -0.02 0.05 0.28 -0.04 1.89 2.16 1umsA5 ILE 242 HG12 0.07 -0.00 0.11 -0.04 1.49 1.62 1umsA5 ILE 242 HG13 0.12 -0.01 0.19 -0.04 1.21 1.46 1umsA5 ILE 242 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 1umsA5 ILE 242 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 1umsA5 GLN 243 H -0.21 0.28 -0.53 -0.55 8.47 7.46 1umsA5 GLN 243 HA -2.00 0.18 0.54 -0.75 4.36 2.33 1umsA5 GLN 243 HB2 -0.79 0.04 0.07 -0.04 2.15 1.42 1umsA5 GLN 243 HB3 -0.48 -0.00 -0.05 -0.04 2.02 1.44 1umsA5 GLN 243 HG2 -0.13 -0.05 -0.08 -0.04 2.40 2.10 1umsA5 GLN 243 HG3 -0.17 -0.05 -0.36 -0.04 2.39 1.77 1umsA5 GLN 243 HE21 -0.10 0.28 -0.22 -0.04 6.97 6.88 1umsA5 GLN 243 HE22 -0.08 -0.06 -0.10 -0.04 7.69 7.41 1umsA5 SER 244 H -0.16 -0.07 -0.99 -0.55 8.46 6.70 1umsA5 SER 244 HA 0.04 0.20 0.71 -0.75 4.49 4.69 1umsA5 SER 244 HB2 0.10 0.01 0.15 -0.04 3.95 4.17 1umsA5 SER 244 HB3 0.16 -0.12 0.18 -0.04 3.93 4.12 1umsA5 LEU 245 H -0.00 0.21 0.09 -0.55 8.37 8.12 1umsA5 LEU 245 HA 0.08 0.08 0.33 -0.75 4.35 4.08 1umsA5 LEU 245 HB2 0.05 0.11 0.32 -0.04 1.64 2.08 1umsA5 LEU 245 HB3 0.09 0.05 0.10 -0.04 1.64 1.85 1umsA5 LEU 245 HG 0.14 -0.01 0.09 -0.04 1.64 1.82 1umsA5 LEU 245 HD13 0.19 0.02 0.04 -0.04 0.93 1.14 1umsA5 LEU 245 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1umsA5 TYR 246 H 0.11 0.30 -0.03 -0.55 8.29 8.13 1umsA5 TYR 246 HA 0.00 -0.02 0.28 -0.75 4.56 4.07 1umsA5 TYR 246 HB2 0.04 0.10 0.29 -0.04 3.06 3.45 1umsA5 TYR 246 HB3 0.04 -0.27 -0.21 -0.04 2.98 2.51 1umsA5 TYR 246 HD2 0.04 0.12 -0.27 -0.04 7.15 7.00 1umsA5 TYR 246 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1umsA5 GLY 247 H 0.15 0.41 -1.20 -0.55 8.43 7.25 1umsA5 GLY 247 HA2 0.18 -0.02 0.28 -0.51 4.01 3.94 1umsA5 GLY 247 HA3 0.11 -0.03 0.30 -0.51 4.01 3.87 1umsA5 PRO 248 HA 0.03 0.06 0.12 -0.51 4.44 4.15 1umsA5 PRO 248 HB2 0.02 -0.02 -0.09 -0.04 2.28 2.15 1umsA5 PRO 248 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1umsA5 PRO 248 HG2 0.05 -0.02 -0.25 -0.04 2.03 1.76 1umsA5 PRO 248 HG3 0.05 0.02 -0.07 -0.04 2.03 1.99 1umsA5 PRO 248 HD2 0.07 0.03 -0.20 -0.04 3.68 3.53 1umsA5 PRO 248 HD3 0.08 0.20 0.16 -0.04 3.65 4.05