============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 7.026 7.902 2.288 -99.200 -91.000 HIS 21 0.900 -10.967 -14.648 -2.364 -99.200 -91.000 PHE 22 1.000 -10.846 -9.208 3.493 -99.200 -91.000 TRP 26 1.040 -19.522 -9.822 7.495 -99.200 -91.000 TRP6 26 1.020 -18.816 -7.981 8.857 -99.200 -91.000 TYR 30 0.840 -16.870 -2.480 3.364 -99.200 -91.000 TYR 31 0.840 -10.262 -6.364 -1.671 -99.200 -91.000 TYR 36 0.840 -16.031 1.432 -7.888 -99.200 -91.000 TYR 38 0.840 -10.576 -0.225 -1.630 -99.200 -91.000 TYR 43 0.840 2.429 7.051 -4.394 -99.200 -91.000 TYR 44 0.840 9.859 2.730 -3.563 -99.200 -91.000 TYR 50 0.840 12.022 2.913 6.142 -99.200 -91.000 PHE 56 1.000 10.231 -0.768 1.561 -99.200 -91.000 HIS 58 0.900 2.911 1.038 10.353 -99.200 -91.000 HIS 68 0.900 -8.251 6.035 -2.413 -99.200 -91.000 PHE 79 1.000 -11.098 6.536 1.664 -99.200 -91.000 TYR 99 0.840 10.789 -5.817 0.785 -99.200 -91.000 TYR 106 0.840 20.080 -4.281 3.487 -99.200 -91.000 TYR 107 0.840 20.079 -8.724 1.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5oA7 SER 120 H 0.06 -0.03 0.11 -0.55 8.46 8.06 2k5oA7 SER 120 HA 0.04 0.18 0.20 -0.75 4.49 4.15 2k5oA7 SER 120 HB2 0.07 -0.06 0.07 -0.04 3.95 3.99 2k5oA7 SER 120 HB3 0.12 -0.04 0.07 -0.04 3.93 4.04 2k5oA7 VAL 121 H 0.02 0.02 0.10 -0.55 8.24 7.82 2k5oA7 VAL 121 HA 0.02 0.11 0.60 -0.75 4.13 4.11 2k5oA7 VAL 121 HB 0.00 -0.05 0.02 -0.04 2.12 2.06 2k5oA7 VAL 121 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 2k5oA7 VAL 121 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.84 2k5oA7 VAL 122 H 0.01 0.21 -0.01 -0.55 8.24 7.90 2k5oA7 VAL 122 HA -0.05 0.04 0.45 -0.75 4.13 3.81 2k5oA7 VAL 122 HB 0.06 0.00 0.08 -0.04 2.12 2.22 2k5oA7 VAL 122 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.81 2k5oA7 VAL 122 HG23 0.06 0.06 -0.29 -0.04 0.95 0.74 2k5oA7 GLY 123 H -0.03 0.09 -0.14 -0.55 8.43 7.81 2k5oA7 GLY 123 HA2 0.00 0.23 0.68 -0.51 4.01 4.41 2k5oA7 GLY 123 HA3 -0.01 0.03 0.34 -0.51 4.01 3.87 2k5oA7 GLY 124 H -0.03 0.12 0.05 -0.55 8.43 8.02 2k5oA7 GLY 124 HA2 -0.01 0.10 0.45 -0.51 4.01 4.04 2k5oA7 GLY 124 HA3 -0.03 0.06 0.37 -0.51 4.01 3.90 2k5oA7 LEU 125 H -0.00 0.47 0.08 -0.55 8.37 8.37 2k5oA7 LEU 125 HA 0.00 0.08 0.58 -0.75 4.35 4.25 2k5oA7 LEU 125 HB2 -0.07 -0.03 -0.47 -0.04 1.64 1.03 2k5oA7 LEU 125 HB3 0.01 0.08 -0.10 -0.04 1.64 1.60 2k5oA7 LEU 125 HG 0.05 -0.11 0.00 -0.04 1.64 1.54 2k5oA7 LEU 125 HD13 -0.29 0.02 -0.06 -0.04 0.93 0.56 2k5oA7 LEU 125 HD23 0.14 0.03 -0.23 -0.04 0.89 0.78 2k5oA7 GLY 126 H 0.02 0.10 0.07 -0.55 8.43 8.07 2k5oA7 GLY 126 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 2k5oA7 GLY 126 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2k5oA7 GLY 127 H 0.05 -0.09 -0.17 -0.55 8.43 7.68 2k5oA7 GLY 127 HA2 -0.05 0.17 0.73 -0.51 4.01 4.35 2k5oA7 GLY 127 HA3 -0.04 -0.06 0.24 -0.51 4.01 3.64 2k5oA7 TYR 128 H 0.20 -0.10 -0.09 -0.55 8.29 7.75 2k5oA7 TYR 128 HA -0.14 0.26 0.89 -0.75 4.56 4.82 2k5oA7 TYR 128 HB2 -0.03 -0.06 -0.01 -0.04 3.06 2.92 2k5oA7 TYR 128 HB3 0.02 -0.02 0.07 -0.04 2.98 3.02 2k5oA7 TYR 128 HD2 -0.02 -0.07 -0.11 -0.04 7.15 6.91 2k5oA7 TYR 128 HE2 -0.04 -0.01 -0.24 -0.04 6.85 6.52 2k5oA7 MET 129 H -0.09 0.38 0.30 -0.55 8.47 8.51 2k5oA7 MET 129 HA 0.07 0.16 0.44 -0.75 4.52 4.44 2k5oA7 MET 129 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 2k5oA7 MET 129 HB3 -0.10 0.10 -0.04 -0.04 2.03 1.94 2k5oA7 MET 129 HG2 -1.09 -0.09 -0.14 -0.04 2.63 1.27 2k5oA7 MET 129 HG3 -0.21 0.06 -0.16 -0.04 2.56 2.20 2k5oA7 MET 129 HE3 -0.68 -0.04 -0.20 -0.04 2.10 1.13 2k5oA7 LEU 130 H 0.10 0.15 0.12 -0.55 8.37 8.19 2k5oA7 LEU 130 HA -0.50 0.03 0.66 -0.75 4.35 3.79 2k5oA7 LEU 130 HB2 0.08 -0.05 0.13 -0.04 1.64 1.76 2k5oA7 LEU 130 HB3 -0.02 0.05 0.09 -0.04 1.64 1.72 2k5oA7 LEU 130 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 2k5oA7 LEU 130 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2k5oA7 LEU 130 HD23 -0.84 0.02 -0.04 -0.04 0.89 -0.00 2k5oA7 GLY 131 H -0.16 0.55 0.39 -0.55 8.43 8.66 2k5oA7 GLY 131 HA2 0.13 0.05 0.59 -0.51 4.01 4.27 2k5oA7 GLY 131 HA3 -0.04 0.05 0.32 -0.51 4.01 3.82 2k5oA7 SER 132 H -0.06 0.10 0.15 -0.55 8.46 8.10 2k5oA7 SER 132 HA -0.02 0.08 0.81 -0.75 4.49 4.61 2k5oA7 SER 132 HB2 -0.04 -0.03 0.16 -0.04 3.95 3.99 2k5oA7 SER 132 HB3 -0.02 0.11 0.06 -0.04 3.93 4.03 2k5oA7 ALA 133 H -0.02 0.07 0.13 -0.55 8.40 8.03 2k5oA7 ALA 133 HA -0.03 0.17 0.57 -0.75 4.34 4.30 2k5oA7 ALA 133 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 2k5oA7 MET 134 H -0.00 0.46 0.26 -0.55 8.47 8.64 2k5oA7 MET 134 HA -0.00 0.02 0.50 -0.75 4.52 4.28 2k5oA7 MET 134 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 2k5oA7 MET 134 HB3 -0.01 0.13 -0.20 -0.04 2.03 1.90 2k5oA7 MET 134 HG2 0.01 0.03 -0.54 -0.04 2.63 2.09 2k5oA7 MET 134 HG3 -0.00 -0.03 -0.15 -0.04 2.56 2.34 2k5oA7 MET 134 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 2k5oA7 SER 135 H 0.00 0.11 0.09 -0.55 8.46 8.11 2k5oA7 SER 135 HA 0.01 0.03 0.66 -0.75 4.49 4.44 2k5oA7 SER 135 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2k5oA7 SER 135 HB3 0.01 0.08 -0.04 -0.04 3.93 3.93 2k5oA7 ARG 136 H 0.03 0.11 0.20 -0.55 8.46 8.25 2k5oA7 ARG 136 HA 0.04 0.06 0.40 -0.75 4.34 4.09 2k5oA7 ARG 136 HB2 0.10 0.05 0.02 -0.04 1.90 2.02 2k5oA7 ARG 136 HB3 0.06 0.04 0.10 -0.04 1.80 1.95 2k5oA7 ARG 136 HG2 0.04 -0.11 0.17 -0.04 1.67 1.73 2k5oA7 ARG 136 HG3 0.05 -0.01 0.06 -0.04 1.67 1.73 2k5oA7 ARG 136 HD2 0.09 0.10 -0.04 -0.04 3.22 3.33 2k5oA7 ARG 136 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 2k5oA7 PRO 137 HA 0.01 0.08 0.36 -0.51 4.44 4.37 2k5oA7 PRO 137 HB2 -0.00 -0.01 0.21 -0.04 2.28 2.43 2k5oA7 PRO 137 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 2k5oA7 PRO 137 HG2 0.03 0.03 0.06 -0.04 2.03 2.12 2k5oA7 PRO 137 HG3 0.01 -0.04 0.06 -0.04 2.03 2.02 2k5oA7 PRO 137 HD2 0.05 0.08 0.17 -0.04 3.68 3.93 2k5oA7 PRO 137 HD3 0.02 0.23 0.21 -0.04 3.65 4.08 2k5oA7 MET 138 H -0.03 0.17 0.20 -0.55 8.47 8.26 2k5oA7 MET 138 HA 0.04 0.20 0.67 -0.75 4.52 4.68 2k5oA7 MET 138 HB2 -0.17 -0.01 0.04 -0.04 2.15 1.96 2k5oA7 MET 138 HB3 -0.42 -0.11 0.03 -0.04 2.03 1.49 2k5oA7 MET 138 HG2 -0.10 0.22 -0.32 -0.04 2.63 2.39 2k5oA7 MET 138 HG3 -0.10 -0.00 -0.08 -0.04 2.56 2.33 2k5oA7 MET 138 HE3 -0.57 -0.01 0.02 -0.04 2.10 1.50 2k5oA7 ILE 139 H -0.17 0.19 -0.05 -0.55 8.25 7.67 2k5oA7 ILE 139 HA -0.19 0.11 0.57 -0.75 4.18 3.92 2k5oA7 ILE 139 HB -0.18 -0.01 0.05 -0.04 1.89 1.71 2k5oA7 ILE 139 HG12 -0.01 0.04 -0.68 -0.04 1.49 0.79 2k5oA7 ILE 139 HG13 -0.07 -0.10 -0.45 -0.04 1.21 0.54 2k5oA7 ILE 139 HG23 -0.35 -0.02 -0.12 -0.04 0.93 0.40 2k5oA7 ILE 139 HD13 -0.05 0.04 -0.00 -0.04 0.88 0.83 2k5oA7 HIS 140 H -0.22 0.23 0.02 -0.55 8.41 7.90 2k5oA7 HIS 140 HA -0.26 0.08 0.72 -0.75 4.63 4.41 2k5oA7 HIS 140 HB2 -0.08 0.06 0.18 -0.04 3.26 3.37 2k5oA7 HIS 140 HB3 -0.07 -0.02 0.06 -0.04 3.20 3.14 2k5oA7 HIS 140 HD2 -0.05 0.04 -0.00 -0.04 6.97 6.91 2k5oA7 HIS 140 HE1 -0.06 0.05 -0.03 -0.04 7.75 7.66 2k5oA7 PHE 141 H -0.78 0.33 0.16 -0.55 8.34 7.50 2k5oA7 PHE 141 HA 0.00 0.14 0.43 -0.75 4.62 4.44 2k5oA7 PHE 141 HB2 -0.07 -0.15 0.00 -0.04 3.15 2.89 2k5oA7 PHE 141 HB3 -0.09 0.03 0.09 -0.04 3.06 3.05 2k5oA7 PHE 141 HD2 -0.03 -0.06 -0.17 -0.04 7.28 6.98 2k5oA7 PHE 141 HE2 0.07 0.04 0.02 -0.04 7.38 7.47 2k5oA7 PHE 141 HZ -0.19 0.01 0.08 -0.04 7.32 7.18 2k5oA7 GLY 142 H 0.10 0.05 -0.34 -0.55 8.43 7.69 2k5oA7 GLY 142 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 2k5oA7 GLY 142 HA3 0.05 0.15 0.43 -0.51 4.01 4.13 2k5oA7 ASN 143 H 0.11 -0.02 -0.71 -0.55 8.53 7.37 2k5oA7 ASN 143 HA 0.09 0.17 0.70 -0.75 4.76 4.97 2k5oA7 ASN 143 HB2 -0.17 0.06 0.01 -0.04 2.88 2.74 2k5oA7 ASN 143 HB3 -0.43 -0.30 -0.12 -0.04 2.79 1.91 2k5oA7 ASN 143 HD21 0.33 -0.18 0.16 -0.04 7.03 7.29 2k5oA7 ASN 143 HD22 0.35 0.10 0.06 -0.04 7.74 8.21 2k5oA7 ASP 144 H 0.23 0.18 0.13 -0.55 8.40 8.39 2k5oA7 ASP 144 HA 0.13 0.21 0.55 -0.75 4.63 4.77 2k5oA7 ASP 144 HB2 0.16 0.06 0.03 -0.04 2.71 2.92 2k5oA7 ASP 144 HB3 0.13 0.12 0.09 -0.04 2.70 3.00 2k5oA7 TRP 145 H 0.61 0.18 0.09 -0.55 7.97 8.30 2k5oA7 TRP 145 HA 0.10 0.13 0.32 -0.75 4.62 4.42 2k5oA7 TRP 145 HB2 0.10 0.08 0.04 -0.04 3.23 3.40 2k5oA7 TRP 145 HB3 0.06 0.08 0.13 -0.04 3.23 3.46 2k5oA7 TRP 145 HD1 0.04 -0.08 0.14 -0.04 7.22 7.29 2k5oA7 TRP 145 HE1 0.02 0.06 0.05 -0.04 10.20 10.29 2k5oA7 TRP 145 HE3 0.06 0.01 -0.08 -0.04 7.59 7.54 2k5oA7 TRP 145 HZ2 -0.01 0.05 0.01 -0.04 7.44 7.44 2k5oA7 TRP 145 HZ3 -0.03 0.00 -0.02 -0.04 7.13 7.05 2k5oA7 TRP 145 HH2 -0.04 0.03 -0.00 -0.04 7.19 7.14 2k5oA7 GLU 146 H -0.70 0.07 -0.30 -0.55 8.60 7.12 2k5oA7 GLU 146 HA -0.33 0.09 0.22 -0.75 4.29 3.51 2k5oA7 GLU 146 HB2 -0.46 -0.02 -0.02 -0.04 2.09 1.55 2k5oA7 GLU 146 HB3 -0.85 0.07 0.03 -0.04 1.99 1.20 2k5oA7 GLU 146 HG2 -2.28 -0.03 -0.03 -0.04 2.34 -0.04 2k5oA7 GLU 146 HG3 -1.82 -0.03 0.00 -0.04 2.34 0.46 2k5oA7 ASP 147 H 0.11 0.24 -0.45 -0.55 8.40 7.74 2k5oA7 ASP 147 HA 0.44 0.05 0.58 -0.75 4.63 4.94 2k5oA7 ASP 147 HB2 0.23 -0.10 0.15 -0.04 2.71 2.95 2k5oA7 ASP 147 HB3 0.15 0.20 0.21 -0.04 2.70 3.22 2k5oA7 ARG 148 H 0.17 0.58 -0.01 -0.55 8.46 8.65 2k5oA7 ARG 148 HA 0.10 0.06 0.49 -0.75 4.34 4.23 2k5oA7 ARG 148 HB2 0.10 0.01 0.03 -0.04 1.90 2.00 2k5oA7 ARG 148 HB3 0.11 0.00 0.06 -0.04 1.80 1.93 2k5oA7 ARG 148 HG2 0.21 0.05 0.03 -0.04 1.67 1.91 2k5oA7 ARG 148 HG3 0.21 0.08 -0.03 -0.04 1.67 1.89 2k5oA7 ARG 148 HD2 0.19 -0.07 -0.03 -0.04 3.22 3.27 2k5oA7 ARG 148 HD3 0.11 0.03 -0.05 -0.04 3.22 3.27 2k5oA7 TYR 149 H 0.29 0.48 -0.25 -0.55 8.29 8.27 2k5oA7 TYR 149 HA 0.11 0.03 0.37 -0.75 4.56 4.31 2k5oA7 TYR 149 HB2 0.13 0.09 0.09 -0.04 3.06 3.34 2k5oA7 TYR 149 HB3 0.07 0.09 0.17 -0.04 2.98 3.27 2k5oA7 TYR 149 HD2 0.17 0.04 -0.24 -0.04 7.15 7.08 2k5oA7 TYR 149 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.86 2k5oA7 TYR 150 H 0.48 0.44 -0.06 -0.55 8.29 8.60 2k5oA7 TYR 150 HA 0.30 0.01 0.42 -0.75 4.56 4.53 2k5oA7 TYR 150 HB2 0.41 -0.04 0.16 -0.04 3.06 3.55 2k5oA7 TYR 150 HB3 0.36 0.08 0.25 -0.04 2.98 3.62 2k5oA7 TYR 150 HD2 0.12 -0.00 0.01 -0.04 7.15 7.23 2k5oA7 TYR 150 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.74 2k5oA7 ARG 151 H 0.05 0.59 -0.02 -0.55 8.46 8.53 2k5oA7 ARG 151 HA -0.36 0.04 0.23 -0.75 4.34 3.49 2k5oA7 ARG 151 HB2 -0.14 -0.02 0.10 -0.04 1.90 1.80 2k5oA7 ARG 151 HB3 -0.15 0.01 0.13 -0.04 1.80 1.75 2k5oA7 ARG 151 HG2 0.02 -0.08 -0.04 -0.04 1.67 1.53 2k5oA7 ARG 151 HG3 0.03 0.08 0.10 -0.04 1.67 1.83 2k5oA7 ARG 151 HD2 -0.01 0.05 -0.37 -0.04 3.22 2.86 2k5oA7 ARG 151 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2k5oA7 GLU 152 H 0.05 0.51 -0.35 -0.55 8.60 8.26 2k5oA7 GLU 152 HA 0.05 0.06 0.68 -0.75 4.29 4.31 2k5oA7 GLU 152 HB2 0.02 0.13 0.19 -0.04 2.09 2.39 2k5oA7 GLU 152 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 2k5oA7 GLU 152 HG2 0.04 0.06 0.08 -0.04 2.34 2.48 2k5oA7 GLU 152 HG3 0.03 -0.08 0.02 -0.04 2.34 2.27 2k5oA7 ASN 153 H 0.00 0.55 0.06 -0.55 8.53 8.60 2k5oA7 ASN 153 HA -0.29 0.02 0.46 -0.75 4.76 4.19 2k5oA7 ASN 153 HB2 0.01 0.08 0.14 -0.04 2.88 3.07 2k5oA7 ASN 153 HB3 -0.24 -0.08 0.16 -0.04 2.79 2.59 2k5oA7 ASN 153 HD21 -0.19 -0.05 -0.04 -0.04 7.03 6.71 2k5oA7 ASN 153 HD22 -0.54 -0.08 0.02 -0.04 7.74 7.10 2k5oA7 MET 154 H -0.11 0.27 -0.81 -0.55 8.47 7.28 2k5oA7 MET 154 HA -0.23 -0.01 0.18 -0.75 4.52 3.71 2k5oA7 MET 154 HB2 -0.20 -0.03 0.01 -0.04 2.15 1.88 2k5oA7 MET 154 HB3 -0.06 0.14 0.11 -0.04 2.03 2.17 2k5oA7 MET 154 HG2 0.01 0.00 -0.25 -0.04 2.63 2.35 2k5oA7 MET 154 HG3 0.08 -0.01 -0.02 -0.04 2.56 2.57 2k5oA7 MET 154 HE3 0.04 -0.02 -0.05 -0.04 2.10 2.03 2k5oA7 TYR 155 H 0.07 0.24 -0.13 -0.55 8.29 7.92 2k5oA7 TYR 155 HA -0.02 0.08 0.42 -0.75 4.56 4.29 2k5oA7 TYR 155 HB2 -0.01 -0.02 0.09 -0.04 3.06 3.08 2k5oA7 TYR 155 HB3 -0.04 0.01 0.13 -0.04 2.98 3.03 2k5oA7 TYR 155 HD2 -0.03 0.11 -0.04 -0.04 7.15 7.16 2k5oA7 TYR 155 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.73 2k5oA7 ARG 156 H -0.79 0.31 -0.56 -0.55 8.46 6.88 2k5oA7 ARG 156 HA -0.29 0.03 0.51 -0.75 4.34 3.83 2k5oA7 ARG 156 HB2 -0.33 0.12 0.09 -0.04 1.90 1.74 2k5oA7 ARG 156 HB3 -0.06 -0.09 0.11 -0.04 1.80 1.71 2k5oA7 ARG 156 HG2 -1.12 -0.01 -0.00 -0.04 1.67 0.49 2k5oA7 ARG 156 HG3 -1.14 -0.02 0.07 -0.04 1.67 0.54 2k5oA7 ARG 156 HD2 -0.21 -0.04 0.03 -0.04 3.22 2.96 2k5oA7 ARG 156 HD3 -0.15 -0.04 0.05 -0.04 3.22 3.04 2k5oA7 TYR 157 H -0.12 0.45 -0.31 -0.55 8.29 7.76 2k5oA7 TYR 157 HA -0.10 0.06 0.53 -0.75 4.56 4.29 2k5oA7 TYR 157 HB2 0.07 0.12 0.11 -0.04 3.06 3.32 2k5oA7 TYR 157 HB3 0.02 -0.01 0.04 -0.04 2.98 3.00 2k5oA7 TYR 157 HD2 0.24 0.05 -0.24 -0.04 7.15 7.16 2k5oA7 TYR 157 HE2 0.18 -0.10 -0.10 -0.04 6.85 6.79 2k5oA7 PRO 158 HA -0.03 0.07 0.46 -0.51 4.44 4.43 2k5oA7 PRO 158 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.17 2k5oA7 PRO 158 HB3 -0.10 0.05 0.12 -0.04 2.02 2.05 2k5oA7 PRO 158 HG2 -0.12 0.03 0.09 -0.04 2.03 1.99 2k5oA7 PRO 158 HG3 -0.32 0.06 0.08 -0.04 2.03 1.82 2k5oA7 PRO 158 HD2 -0.31 0.00 0.25 -0.04 3.68 3.57 2k5oA7 PRO 158 HD3 -1.14 0.23 0.23 -0.04 3.65 2.92 2k5oA7 ASN 159 H 0.02 0.12 0.16 -0.55 8.53 8.29 2k5oA7 ASN 159 HA 0.03 0.15 0.46 -0.75 4.76 4.65 2k5oA7 ASN 159 HB2 0.02 0.04 0.24 -0.04 2.88 3.15 2k5oA7 ASN 159 HB3 0.03 0.05 0.13 -0.04 2.79 2.96 2k5oA7 ASN 159 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.79 2k5oA7 ASN 159 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.61 2k5oA7 GLN 160 H 0.02 0.20 -0.36 -0.55 8.47 7.77 2k5oA7 GLN 160 HA -0.04 0.16 0.57 -0.75 4.36 4.30 2k5oA7 GLN 160 HB2 -0.03 -0.02 -0.08 -0.04 2.15 1.99 2k5oA7 GLN 160 HB3 -0.19 0.01 0.02 -0.04 2.02 1.82 2k5oA7 GLN 160 HG2 -0.03 0.13 -0.02 -0.04 2.40 2.43 2k5oA7 GLN 160 HG3 -0.02 -0.05 -0.21 -0.04 2.39 2.08 2k5oA7 GLN 160 HE21 -0.11 -0.02 -0.43 -0.04 6.97 6.36 2k5oA7 GLN 160 HE22 -0.08 0.49 -0.08 -0.04 7.69 7.97 2k5oA7 VAL 161 H -0.15 0.32 0.11 -0.55 8.24 7.96 2k5oA7 VAL 161 HA 0.13 0.09 0.56 -0.75 4.13 4.16 2k5oA7 VAL 161 HB 0.04 0.09 -0.23 -0.04 2.12 1.98 2k5oA7 VAL 161 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 2k5oA7 VAL 161 HG23 0.10 0.04 -0.07 -0.04 0.95 0.98 2k5oA7 TYR 162 H 0.33 0.18 0.17 -0.55 8.29 8.42 2k5oA7 TYR 162 HA 0.27 0.20 0.93 -0.75 4.56 5.21 2k5oA7 TYR 162 HB2 0.04 -0.03 -0.02 -0.04 3.06 3.01 2k5oA7 TYR 162 HB3 0.14 0.04 0.05 -0.04 2.98 3.17 2k5oA7 TYR 162 HD2 0.04 -0.05 -0.31 -0.04 7.15 6.79 2k5oA7 TYR 162 HE2 0.02 0.04 -0.18 -0.04 6.85 6.68 2k5oA7 TYR 163 H 0.29 0.44 0.33 -0.55 8.29 8.80 2k5oA7 TYR 163 HA 0.02 0.03 0.60 -0.75 4.56 4.46 2k5oA7 TYR 163 HB2 -0.27 -0.04 0.11 -0.04 3.06 2.82 2k5oA7 TYR 163 HB3 0.16 0.08 -0.28 -0.04 2.98 2.90 2k5oA7 TYR 163 HD2 0.07 0.04 -0.19 -0.04 7.15 7.03 2k5oA7 TYR 163 HE2 0.05 0.07 -0.34 -0.04 6.85 6.60 2k5oA7 ARG 164 H -0.57 0.17 0.15 -0.55 8.46 7.66 2k5oA7 ARG 164 HA -0.49 0.28 0.76 -0.75 4.34 4.13 2k5oA7 ARG 164 HB2 -0.45 -0.09 -0.05 -0.04 1.90 1.27 2k5oA7 ARG 164 HB3 -0.14 0.10 -0.01 -0.04 1.80 1.71 2k5oA7 ARG 164 HG2 -1.57 0.09 -0.26 -0.04 1.67 -0.11 2k5oA7 ARG 164 HG3 -1.08 -0.06 -0.19 -0.04 1.67 0.29 2k5oA7 ARG 164 HD2 -0.95 -0.08 -0.18 -0.04 3.22 1.97 2k5oA7 ARG 164 HD3 -0.28 -0.02 -0.10 -0.04 3.22 2.77 2k5oA7 PRO 165 HA 0.09 0.09 0.44 -0.51 4.44 4.55 2k5oA7 PRO 165 HB2 0.05 -0.04 0.06 -0.04 2.28 2.31 2k5oA7 PRO 165 HB3 -0.00 0.11 0.09 -0.04 2.02 2.17 2k5oA7 PRO 165 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 2k5oA7 PRO 165 HG3 -0.05 0.13 0.10 -0.04 2.03 2.17 2k5oA7 PRO 165 HD2 -0.09 0.07 0.16 -0.04 3.68 3.78 2k5oA7 PRO 165 HD3 -0.20 0.32 0.23 -0.04 3.65 3.96 2k5oA7 VAL 166 H 0.23 0.19 0.19 -0.55 8.24 8.31 2k5oA7 VAL 166 HA 0.13 0.03 0.28 -0.75 4.13 3.82 2k5oA7 VAL 166 HB 0.44 -0.01 0.10 -0.04 2.12 2.61 2k5oA7 VAL 166 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 2k5oA7 VAL 166 HG23 0.07 0.01 -0.01 -0.04 0.95 0.97 2k5oA7 ASP 167 H 0.15 -0.03 -0.43 -0.55 8.40 7.54 2k5oA7 ASP 167 HA 0.14 0.09 0.36 -0.75 4.63 4.47 2k5oA7 ASP 167 HB2 0.09 -0.01 0.03 -0.04 2.71 2.78 2k5oA7 ASP 167 HB3 0.08 -0.03 -0.04 -0.04 2.70 2.66 2k5oA7 GLN 168 H 0.14 0.32 -0.26 -0.55 8.47 8.13 2k5oA7 GLN 168 HA 0.01 0.14 0.64 -0.75 4.36 4.40 2k5oA7 GLN 168 HB2 -0.08 -0.04 0.09 -0.04 2.15 2.08 2k5oA7 GLN 168 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.94 2k5oA7 GLN 168 HG2 0.08 0.13 0.05 -0.04 2.40 2.61 2k5oA7 GLN 168 HG3 -0.06 -0.00 -0.25 -0.04 2.39 2.03 2k5oA7 GLN 168 HE21 -0.14 -0.03 -0.05 -0.04 6.97 6.70 2k5oA7 GLN 168 HE22 -0.27 -0.01 -0.09 -0.04 7.69 7.27 2k5oA7 TYR 169 H 0.25 0.42 -0.30 -0.55 8.29 8.11 2k5oA7 TYR 169 HA -0.01 0.05 0.63 -0.75 4.56 4.46 2k5oA7 TYR 169 HB2 0.04 0.14 0.10 -0.04 3.06 3.29 2k5oA7 TYR 169 HB3 0.02 -0.21 0.08 -0.04 2.98 2.83 2k5oA7 TYR 169 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.90 2k5oA7 TYR 169 HE2 -0.14 0.03 -0.23 -0.04 6.85 6.47 2k5oA7 ASN 170 H 0.16 -0.06 0.04 -0.55 8.53 8.12 2k5oA7 ASN 170 HA 0.03 0.24 0.71 -0.75 4.76 4.98 2k5oA7 ASN 170 HB2 0.02 0.14 -0.02 -0.04 2.88 2.98 2k5oA7 ASN 170 HB3 0.02 -0.14 0.10 -0.04 2.79 2.73 2k5oA7 ASN 170 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 2k5oA7 ASN 170 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 2k5oA7 ASN 171 H 0.06 -0.00 0.15 -0.55 8.53 8.20 2k5oA7 ASN 171 HA 0.01 0.20 0.49 -0.75 4.76 4.71 2k5oA7 ASN 171 HB2 0.03 -0.17 0.23 -0.04 2.88 2.92 2k5oA7 ASN 171 HB3 0.03 0.13 0.15 -0.04 2.79 3.06 2k5oA7 ASN 171 HD21 0.05 0.08 0.07 -0.04 7.03 7.18 2k5oA7 ASN 171 HD22 0.09 0.13 0.01 -0.04 7.74 7.93 2k5oA7 GLN 172 H -0.00 0.08 0.21 -0.55 8.47 8.21 2k5oA7 GLN 172 HA -0.04 0.24 0.80 -0.75 4.36 4.61 2k5oA7 GLN 172 HB2 -0.06 0.15 0.08 -0.04 2.15 2.28 2k5oA7 GLN 172 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.04 2k5oA7 GLN 172 HG2 -0.30 0.09 -0.01 -0.04 2.40 2.14 2k5oA7 GLN 172 HG3 -0.28 -0.04 -0.19 -0.04 2.39 1.84 2k5oA7 GLN 172 HE21 -1.00 0.03 -0.03 -0.04 6.97 5.93 2k5oA7 GLN 172 HE22 -2.39 0.05 -0.02 -0.04 7.69 5.28 2k5oA7 ASN 173 H -0.01 0.10 0.15 -0.55 8.53 8.23 2k5oA7 ASN 173 HA -0.03 0.11 0.27 -0.75 4.76 4.36 2k5oA7 ASN 173 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 2k5oA7 ASN 173 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 2k5oA7 ASN 173 HD21 0.04 -0.01 -0.18 -0.04 7.03 6.84 2k5oA7 ASN 173 HD22 -0.04 0.04 -0.07 -0.04 7.74 7.64 2k5oA7 ASN 174 H 0.12 0.07 -0.32 -0.55 8.53 7.86 2k5oA7 ASN 174 HA 0.21 0.09 0.42 -0.75 4.76 4.73 2k5oA7 ASN 174 HB2 0.27 -0.04 -0.03 -0.04 2.88 3.04 2k5oA7 ASN 174 HB3 0.33 0.08 -0.07 -0.04 2.79 3.09 2k5oA7 ASN 174 HD21 0.11 0.06 -0.02 -0.04 7.03 7.14 2k5oA7 ASN 174 HD22 0.19 -0.02 0.01 -0.04 7.74 7.89 2k5oA7 PHE 175 H 0.14 0.26 -0.44 -0.55 8.34 7.75 2k5oA7 PHE 175 HA -0.51 0.06 0.41 -0.75 4.62 3.83 2k5oA7 PHE 175 HB2 -0.29 0.03 0.10 -0.04 3.15 2.95 2k5oA7 PHE 175 HB3 -0.28 0.06 0.17 -0.04 3.06 2.97 2k5oA7 PHE 175 HD2 -0.14 0.00 -0.29 -0.04 7.28 6.81 2k5oA7 PHE 175 HE2 0.06 -0.02 0.00 -0.04 7.38 7.38 2k5oA7 PHE 175 HZ 0.10 0.03 -0.01 -0.04 7.32 7.39 2k5oA7 VAL 176 H 0.10 0.34 -0.03 -0.55 8.24 8.10 2k5oA7 VAL 176 HA 0.18 0.06 0.37 -0.75 4.13 3.98 2k5oA7 VAL 176 HB -0.01 0.07 0.09 -0.04 2.12 2.23 2k5oA7 VAL 176 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2k5oA7 VAL 176 HG23 -0.24 0.03 0.00 -0.04 0.95 0.70 2k5oA7 HIS 177 H 0.17 0.42 -0.29 -0.55 8.41 8.17 2k5oA7 HIS 177 HA 0.02 0.04 0.33 -0.75 4.63 4.27 2k5oA7 HIS 177 HB2 0.03 0.08 0.10 -0.04 3.26 3.42 2k5oA7 HIS 177 HB3 0.06 0.01 0.16 -0.04 3.20 3.39 2k5oA7 HIS 177 HD2 0.01 -0.03 0.05 -0.04 6.97 6.95 2k5oA7 HIS 177 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2k5oA7 ASP 178 H 0.12 0.65 -0.02 -0.55 8.40 8.60 2k5oA7 ASP 178 HA -0.03 -0.02 0.40 -0.75 4.63 4.23 2k5oA7 ASP 178 HB2 0.13 0.18 0.19 -0.04 2.71 3.17 2k5oA7 ASP 178 HB3 0.27 -0.03 -0.04 -0.04 2.70 2.86 2k5oA7 CYS 179 H 0.07 0.62 -0.17 -0.55 8.50 8.47 2k5oA7 CYS 179 HA 0.21 0.04 0.41 -0.75 4.58 4.49 2k5oA7 CYS 179 HB2 0.13 -0.03 0.12 -0.04 2.97 3.15 2k5oA7 CYS 179 HB3 0.17 0.03 0.24 -0.04 2.97 3.38 2k5oA7 VAL 180 H 0.10 0.64 0.00 -0.55 8.24 8.43 2k5oA7 VAL 180 HA 0.06 0.02 0.42 -0.75 4.13 3.87 2k5oA7 VAL 180 HB 0.08 0.12 0.16 -0.04 2.12 2.44 2k5oA7 VAL 180 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 2k5oA7 VAL 180 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 2k5oA7 ASN 181 H 0.04 0.59 -0.21 -0.55 8.53 8.40 2k5oA7 ASN 181 HA -0.03 -0.04 0.33 -0.75 4.76 4.27 2k5oA7 ASN 181 HB2 -0.09 0.07 0.21 -0.04 2.88 3.04 2k5oA7 ASN 181 HB3 -0.11 -0.06 -0.04 -0.04 2.79 2.54 2k5oA7 ASN 181 HD21 0.17 -0.05 -0.02 -0.04 7.03 7.10 2k5oA7 ASN 181 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69 2k5oA7 ILE 182 H -0.11 0.72 -0.04 -0.55 8.25 8.27 2k5oA7 ILE 182 HA -0.26 -0.03 0.48 -0.75 4.18 3.62 2k5oA7 ILE 182 HB -0.38 0.17 0.10 -0.04 1.89 1.74 2k5oA7 ILE 182 HG12 -0.60 0.11 0.06 -0.04 1.49 1.02 2k5oA7 ILE 182 HG13 -2.34 -0.04 -0.02 -0.04 1.21 -1.23 2k5oA7 ILE 182 HG23 -0.55 -0.02 -0.13 -0.04 0.93 0.19 2k5oA7 ILE 182 HD13 -0.38 -0.02 -0.02 -0.04 0.88 0.42 2k5oA7 THR 183 H -0.00 0.56 -0.22 -0.55 8.28 8.06 2k5oA7 THR 183 HA 0.06 0.00 0.26 -0.75 4.39 3.96 2k5oA7 THR 183 HB 0.06 0.09 0.21 -0.04 4.32 4.64 2k5oA7 THR 183 HG23 0.11 0.00 0.02 -0.04 1.22 1.32 2k5oA7 ILE 184 H -0.05 0.64 -0.17 -0.55 8.25 8.12 2k5oA7 ILE 184 HA -0.09 0.04 0.48 -0.75 4.18 3.86 2k5oA7 ILE 184 HB -0.08 0.15 0.20 -0.04 1.89 2.11 2k5oA7 ILE 184 HG12 -0.11 -0.05 -0.01 -0.04 1.49 1.28 2k5oA7 ILE 184 HG13 -0.05 0.16 0.04 -0.04 1.21 1.32 2k5oA7 ILE 184 HG23 -0.17 -0.04 -0.05 -0.04 0.93 0.64 2k5oA7 ILE 184 HD13 -0.07 -0.03 -0.05 -0.04 0.88 0.69 2k5oA7 LYS 185 H -0.13 0.78 0.08 -0.55 8.42 8.60 2k5oA7 LYS 185 HA -0.15 -0.08 0.46 -0.75 4.32 3.79 2k5oA7 LYS 185 HB2 -0.16 0.11 0.16 -0.04 1.87 1.94 2k5oA7 LYS 185 HB3 -0.12 -0.06 0.10 -0.04 1.79 1.67 2k5oA7 LYS 185 HG2 -0.11 -0.08 0.05 -0.04 1.46 1.28 2k5oA7 LYS 185 HG3 -0.11 0.19 0.09 -0.04 1.46 1.59 2k5oA7 LYS 185 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.53 2k5oA7 LYS 185 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.51 2k5oA7 LYS 185 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 2k5oA7 LYS 185 HE3 -0.08 -0.04 0.03 -0.04 2.99 2.86 2k5oA7 GLN 186 H -0.16 0.75 -0.26 -0.55 8.47 8.25 2k5oA7 GLN 186 HA -0.14 -0.03 0.53 -0.75 4.36 3.97 2k5oA7 GLN 186 HB2 -0.26 0.14 0.05 -0.04 2.15 2.04 2k5oA7 GLN 186 HB3 -0.35 -0.02 0.08 -0.04 2.02 1.70 2k5oA7 GLN 186 HG2 -0.30 0.01 -0.00 -0.04 2.40 2.06 2k5oA7 GLN 186 HG3 -0.55 -0.08 -0.10 -0.04 2.39 1.62 2k5oA7 GLN 186 HE21 -0.38 0.02 -0.01 -0.04 6.97 6.56 2k5oA7 GLN 186 HE22 -0.17 -0.08 -0.03 -0.04 7.69 7.37 2k5oA7 HIS 187 H -0.09 0.31 -0.56 -0.55 8.41 7.53 2k5oA7 HIS 187 HA -0.07 0.12 0.71 -0.75 4.63 4.64 2k5oA7 HIS 187 HB2 -0.08 0.09 0.07 -0.04 3.26 3.31 2k5oA7 HIS 187 HB3 -0.26 0.02 0.21 -0.04 3.20 3.12 2k5oA7 HIS 187 HD2 -0.14 -0.08 0.01 -0.04 6.97 6.72 2k5oA7 HIS 187 HE1 0.22 0.03 0.08 -0.04 7.75 8.03 2k5oA7 THR 188 H -0.31 0.59 0.27 -0.55 8.28 8.27 2k5oA7 THR 188 HA -0.58 0.05 0.43 -0.75 4.39 3.54 2k5oA7 THR 188 HB -0.15 -0.06 0.05 -0.04 4.32 4.12 2k5oA7 THR 188 HG23 -0.58 0.03 0.02 -0.04 1.22 0.64 2k5oA7 VAL 189 H -0.12 0.64 0.15 -0.55 8.24 8.36 2k5oA7 VAL 189 HA -0.03 0.05 0.21 -0.75 4.13 3.60 2k5oA7 VAL 189 HB -0.08 0.08 0.20 -0.04 2.12 2.28 2k5oA7 VAL 189 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 2k5oA7 VAL 189 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2k5oA7 THR 190 H -0.04 0.14 -0.33 -0.55 8.28 7.51 2k5oA7 THR 190 HA 0.00 0.09 0.38 -0.75 4.39 4.12 2k5oA7 THR 190 HB -0.01 0.04 0.05 -0.04 4.32 4.36 2k5oA7 THR 190 HG23 0.08 0.05 -0.15 -0.04 1.22 1.16 2k5oA7 THR 191 H 0.02 0.08 -0.90 -0.55 8.28 6.93 2k5oA7 THR 191 HA 0.08 0.05 0.55 -0.75 4.39 4.32 2k5oA7 THR 191 HB 0.15 0.19 0.19 -0.04 4.32 4.81 2k5oA7 THR 191 HG23 0.13 -0.06 -0.06 -0.04 1.22 1.18 2k5oA7 THR 192 H 0.04 0.36 0.00 -0.55 8.28 8.13 2k5oA7 THR 192 HA 0.03 -0.23 0.43 -0.75 4.39 3.87 2k5oA7 THR 192 HB 0.02 -0.03 -0.04 -0.04 4.32 4.22 2k5oA7 THR 192 HG23 0.05 0.01 -0.14 -0.04 1.22 1.09 2k5oA7 THR 193 H 0.02 -0.11 0.31 -0.55 8.28 7.95 2k5oA7 THR 193 HA 0.01 0.16 0.67 -0.75 4.39 4.48 2k5oA7 THR 193 HB 0.02 -0.04 0.01 -0.04 4.32 4.28 2k5oA7 THR 193 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2k5oA7 LYS 194 H 0.01 -0.22 0.21 -0.55 8.42 7.87 2k5oA7 LYS 194 HA 0.01 0.16 0.70 -0.75 4.32 4.43 2k5oA7 LYS 194 HB2 0.01 -0.07 -0.12 -0.04 1.87 1.65 2k5oA7 LYS 194 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 2k5oA7 LYS 194 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 2k5oA7 LYS 194 HG3 0.01 0.26 0.17 -0.04 1.46 1.86 2k5oA7 LYS 194 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 2k5oA7 LYS 194 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2k5oA7 LYS 194 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2k5oA7 LYS 194 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 2k5oA7 GLY 195 H 0.01 0.03 0.22 -0.55 8.43 8.14 2k5oA7 GLY 195 HA2 0.00 0.21 0.78 -0.51 4.01 4.50 2k5oA7 GLY 195 HA3 0.00 0.03 0.20 -0.51 4.01 3.74 2k5oA7 GLU 196 H 0.01 -0.12 0.21 -0.55 8.60 8.15 2k5oA7 GLU 196 HA -0.01 0.17 0.75 -0.75 4.29 4.44 2k5oA7 GLU 196 HB2 0.02 -0.16 0.09 -0.04 2.09 2.00 2k5oA7 GLU 196 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 2k5oA7 GLU 196 HG2 -0.04 0.05 0.08 -0.04 2.34 2.39 2k5oA7 GLU 196 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2k5oA7 ASN 197 H -0.03 0.36 0.26 -0.55 8.53 8.57 2k5oA7 ASN 197 HA 0.10 0.07 0.19 -0.75 4.76 4.36 2k5oA7 ASN 197 HB2 0.02 0.03 -0.11 -0.04 2.88 2.78 2k5oA7 ASN 197 HB3 0.04 0.11 0.07 -0.04 2.79 2.96 2k5oA7 ASN 197 HD21 0.03 0.53 0.38 -0.04 7.03 7.93 2k5oA7 ASN 197 HD22 0.02 -0.06 0.07 -0.04 7.74 7.73 2k5oA7 PHE 198 H 0.19 0.18 0.19 -0.55 8.34 8.35 2k5oA7 PHE 198 HA -0.01 0.17 0.82 -0.75 4.62 4.85 2k5oA7 PHE 198 HB2 -0.05 0.01 0.12 -0.04 3.15 3.18 2k5oA7 PHE 198 HB3 -0.03 -0.02 0.17 -0.04 3.06 3.14 2k5oA7 PHE 198 HD2 -0.07 -0.16 -0.16 -0.04 7.28 6.85 2k5oA7 PHE 198 HE2 -0.12 0.06 -0.05 -0.04 7.38 7.23 2k5oA7 PHE 198 HZ -0.66 0.13 -0.04 -0.04 7.32 6.71 2k5oA7 THR 199 H 0.14 0.03 0.15 -0.55 8.28 8.05 2k5oA7 THR 199 HA 0.06 0.26 0.74 -0.75 4.39 4.69 2k5oA7 THR 199 HB 0.08 -0.13 0.23 -0.04 4.32 4.46 2k5oA7 THR 199 HG23 0.05 0.08 0.01 -0.04 1.22 1.32 2k5oA7 GLU 200 H 0.04 0.13 0.18 -0.55 8.60 8.40 2k5oA7 GLU 200 HA 0.01 0.24 0.80 -0.75 4.29 4.58 2k5oA7 GLU 200 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 2k5oA7 GLU 200 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2k5oA7 GLU 200 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.22 2k5oA7 GLU 200 HG3 -0.01 0.07 0.04 -0.04 2.34 2.39 2k5oA7 THR 201 H 0.01 0.07 0.10 -0.55 8.28 7.91 2k5oA7 THR 201 HA -0.17 0.13 0.25 -0.75 4.39 3.85 2k5oA7 THR 201 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 2k5oA7 THR 201 HG23 -0.82 0.03 -0.07 -0.04 1.22 0.32 2k5oA7 ASP 202 H 0.13 0.02 -0.14 -0.55 8.40 7.85 2k5oA7 ASP 202 HA 0.32 0.12 0.37 -0.75 4.63 4.69 2k5oA7 ASP 202 HB2 0.29 -0.16 0.10 -0.04 2.71 2.90 2k5oA7 ASP 202 HB3 0.40 0.16 0.00 -0.04 2.70 3.22 2k5oA7 VAL 203 H 0.11 0.05 -0.36 -0.55 8.24 7.48 2k5oA7 VAL 203 HA -0.10 0.07 0.34 -0.75 4.13 3.69 2k5oA7 VAL 203 HB -0.00 0.08 0.07 -0.04 2.12 2.23 2k5oA7 VAL 203 HG13 -0.06 0.00 -0.04 -0.04 0.97 0.83 2k5oA7 VAL 203 HG23 0.01 -0.02 0.05 -0.04 0.95 0.96 2k5oA7 LYS 204 H -0.08 0.45 -0.29 -0.55 8.42 7.94 2k5oA7 LYS 204 HA -0.09 0.04 0.57 -0.75 4.32 4.08 2k5oA7 LYS 204 HB2 -0.17 0.04 0.09 -0.04 1.87 1.79 2k5oA7 LYS 204 HB3 -0.14 -0.03 0.04 -0.04 1.79 1.62 2k5oA7 LYS 204 HG2 -0.07 -0.01 -0.05 -0.04 1.46 1.29 2k5oA7 LYS 204 HG3 -0.08 0.05 -0.03 -0.04 1.46 1.36 2k5oA7 LYS 204 HD2 -0.08 -0.00 -0.00 -0.04 1.69 1.57 2k5oA7 LYS 204 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 2k5oA7 LYS 204 HE2 -0.11 -0.04 -0.05 -0.04 2.99 2.75 2k5oA7 LYS 204 HE3 -0.16 0.00 -0.03 -0.04 2.99 2.77 2k5oA7 MET 205 H -0.13 0.48 -0.04 -0.55 8.47 8.23 2k5oA7 MET 205 HA -0.08 0.01 0.59 -0.75 4.52 4.29 2k5oA7 MET 205 HB2 0.10 0.14 0.18 -0.04 2.15 2.53 2k5oA7 MET 205 HB3 -0.09 -0.02 0.06 -0.04 2.03 1.94 2k5oA7 MET 205 HG2 -0.09 0.15 0.03 -0.04 2.63 2.67 2k5oA7 MET 205 HG3 0.27 -0.04 -0.00 -0.04 2.56 2.74 2k5oA7 MET 205 HE3 -0.59 -0.06 0.05 -0.04 2.10 1.46 2k5oA7 MET 206 H -0.29 0.58 -0.08 -0.55 8.47 8.13 2k5oA7 MET 206 HA -0.33 0.06 0.37 -0.75 4.52 3.86 2k5oA7 MET 206 HB2 -0.28 0.07 0.15 -0.04 2.15 2.05 2k5oA7 MET 206 HB3 -0.24 -0.00 -0.02 -0.04 2.03 1.73 2k5oA7 MET 206 HG2 -0.85 0.05 0.00 -0.04 2.63 1.80 2k5oA7 MET 206 HG3 -1.68 0.00 -0.00 -0.04 2.56 0.84 2k5oA7 MET 206 HE3 -0.22 0.01 0.01 -0.04 2.10 1.86 2k5oA7 GLU 207 H -0.13 0.58 -0.11 -0.55 8.60 8.40 2k5oA7 GLU 207 HA -0.06 0.01 0.30 -0.75 4.29 3.79 2k5oA7 GLU 207 HB2 -0.07 0.16 0.23 -0.04 2.09 2.36 2k5oA7 GLU 207 HB3 -0.06 0.03 0.10 -0.04 1.99 2.02 2k5oA7 GLU 207 HG2 -0.03 0.00 0.02 -0.04 2.34 2.30 2k5oA7 GLU 207 HG3 -0.04 -0.03 -0.00 -0.04 2.34 2.23 2k5oA7 ARG 208 H -0.07 0.44 -0.25 -0.55 8.46 8.02 2k5oA7 ARG 208 HA -0.03 0.02 0.46 -0.75 4.34 4.04 2k5oA7 ARG 208 HB2 0.01 0.11 0.10 -0.04 1.90 2.08 2k5oA7 ARG 208 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 2k5oA7 ARG 208 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 2k5oA7 ARG 208 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.67 2k5oA7 ARG 208 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2k5oA7 ARG 208 HD3 -0.02 -0.01 -0.14 -0.04 3.22 3.00 2k5oA7 VAL 209 H -0.12 0.46 -0.06 -0.55 8.24 7.96 2k5oA7 VAL 209 HA 0.00 0.05 0.54 -0.75 4.13 3.97 2k5oA7 VAL 209 HB -0.06 -0.04 -0.00 -0.04 2.12 1.98 2k5oA7 VAL 209 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 2k5oA7 VAL 209 HG23 0.17 0.01 -0.13 -0.04 0.95 0.96 2k5oA7 VAL 210 H -0.04 0.69 -0.12 -0.55 8.24 8.22 2k5oA7 VAL 210 HA 0.01 0.05 0.39 -0.75 4.13 3.83 2k5oA7 VAL 210 HB -0.02 0.07 0.05 -0.04 2.12 2.18 2k5oA7 VAL 210 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 2k5oA7 VAL 210 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.91 2k5oA7 GLU 211 H -0.02 0.54 -0.12 -0.55 8.60 8.45 2k5oA7 GLU 211 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 2k5oA7 GLU 211 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 2k5oA7 GLU 211 HB3 -0.02 0.16 0.22 -0.04 1.99 2.31 2k5oA7 GLU 211 HG2 -0.03 -0.01 -0.18 -0.04 2.34 2.09 2k5oA7 GLU 211 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 2k5oA7 GLN 212 H -0.01 0.47 -0.26 -0.55 8.47 8.12 2k5oA7 GLN 212 HA -0.01 -0.02 0.38 -0.75 4.36 3.96 2k5oA7 GLN 212 HB2 0.00 0.24 0.18 -0.04 2.15 2.53 2k5oA7 GLN 212 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.98 2k5oA7 GLN 212 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.33 2k5oA7 GLN 212 HG3 -0.01 0.08 0.09 -0.04 2.39 2.50 2k5oA7 GLN 212 HE21 -0.01 0.07 0.03 -0.04 6.97 7.03 2k5oA7 GLN 212 HE22 -0.02 0.31 0.15 -0.04 7.69 8.09 2k5oA7 MET 213 H 0.01 0.39 -0.19 -0.55 8.47 8.13 2k5oA7 MET 213 HA 0.00 0.03 0.34 -0.75 4.52 4.14 2k5oA7 MET 213 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 2k5oA7 MET 213 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.88 2k5oA7 MET 213 HG2 0.01 -0.00 -0.08 -0.04 2.63 2.52 2k5oA7 MET 213 HG3 0.02 0.07 0.06 -0.04 2.56 2.67 2k5oA7 MET 213 HE3 0.02 0.04 -0.31 -0.04 2.10 1.81 2k5oA7 CYS 214 H 0.02 0.70 -0.23 -0.55 8.50 8.44 2k5oA7 CYS 214 HA 0.05 0.01 0.35 -0.75 4.58 4.23 2k5oA7 CYS 214 HB2 0.07 0.05 0.05 -0.04 2.97 3.09 2k5oA7 CYS 214 HB3 0.03 0.13 0.19 -0.04 2.97 3.28 2k5oA7 VAL 215 H -0.00 0.73 0.01 -0.55 8.24 8.42 2k5oA7 VAL 215 HA 0.03 -0.06 0.43 -0.75 4.13 3.79 2k5oA7 VAL 215 HB 0.00 0.11 0.19 -0.04 2.12 2.38 2k5oA7 VAL 215 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.95 2k5oA7 VAL 215 HG23 -0.10 -0.00 0.05 -0.04 0.95 0.86 2k5oA7 THR 216 H 0.01 0.69 -0.21 -0.55 8.28 8.22 2k5oA7 THR 216 HA -0.01 -0.04 0.30 -0.75 4.39 3.88 2k5oA7 THR 216 HB -0.01 0.16 0.17 -0.04 4.32 4.60 2k5oA7 THR 216 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 2k5oA7 GLN 217 H -0.03 0.60 -0.08 -0.55 8.47 8.41 2k5oA7 GLN 217 HA -0.10 0.02 0.52 -0.75 4.36 4.04 2k5oA7 GLN 217 HB2 -0.20 -0.16 0.14 -0.04 2.15 1.89 2k5oA7 GLN 217 HB3 -0.08 0.14 0.15 -0.04 2.02 2.19 2k5oA7 GLN 217 HG2 -0.06 -0.06 -0.06 -0.04 2.40 2.18 2k5oA7 GLN 217 HG3 -0.02 0.18 0.21 -0.04 2.39 2.72 2k5oA7 GLN 217 HE21 0.09 0.43 0.04 -0.04 6.97 7.49 2k5oA7 GLN 217 HE22 0.25 -0.15 -0.15 -0.04 7.69 7.60 2k5oA7 TYR 218 H 0.00 0.47 -0.38 -0.55 8.29 7.84 2k5oA7 TYR 218 HA -0.32 -0.02 0.39 -0.75 4.56 3.86 2k5oA7 TYR 218 HB2 -1.01 -0.07 0.04 -0.04 3.06 1.97 2k5oA7 TYR 218 HB3 -0.34 0.23 0.18 -0.04 2.98 3.01 2k5oA7 TYR 218 HD2 -0.94 0.09 0.04 -0.04 7.15 6.30 2k5oA7 TYR 218 HE2 -0.25 0.01 -0.03 -0.04 6.85 6.55 2k5oA7 GLN 219 H -0.17 0.68 -0.04 -0.55 8.47 8.39 2k5oA7 GLN 219 HA -0.74 -0.03 0.26 -0.75 4.36 3.10 2k5oA7 GLN 219 HB2 -0.12 0.21 0.16 -0.04 2.15 2.35 2k5oA7 GLN 219 HB3 -0.14 -0.04 0.07 -0.04 2.02 1.87 2k5oA7 GLN 219 HG2 0.03 0.06 0.07 -0.04 2.40 2.52 2k5oA7 GLN 219 HG3 -0.01 0.00 -0.04 -0.04 2.39 2.30 2k5oA7 GLN 219 HE21 0.11 -0.01 -0.03 -0.04 6.97 7.00 2k5oA7 GLN 219 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.69 2k5oA7 LYS 220 H -0.21 0.28 -0.55 -0.55 8.42 7.38 2k5oA7 LYS 220 HA -0.10 0.04 0.46 -0.75 4.32 3.97 2k5oA7 LYS 220 HB2 -0.12 0.13 0.17 -0.04 1.87 2.01 2k5oA7 LYS 220 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.71 2k5oA7 LYS 220 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.41 2k5oA7 LYS 220 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.34 2k5oA7 LYS 220 HD2 -0.12 -0.04 0.03 -0.04 1.69 1.51 2k5oA7 LYS 220 HD3 -0.10 0.05 0.15 -0.04 1.68 1.74 2k5oA7 LYS 220 HE2 -0.06 -0.09 0.01 -0.04 2.99 2.81 2k5oA7 LYS 220 HE3 -0.06 0.20 0.04 -0.04 2.99 3.13 2k5oA7 GLU 221 H -0.17 0.28 0.04 -0.55 8.60 8.21 2k5oA7 GLU 221 HA 0.02 0.01 0.39 -0.75 4.29 3.95 2k5oA7 GLU 221 HB2 -0.04 0.10 0.13 -0.04 2.09 2.25 2k5oA7 GLU 221 HB3 0.18 -0.13 0.11 -0.04 1.99 2.11 2k5oA7 GLU 221 HG2 -0.07 0.15 0.16 -0.04 2.34 2.54 2k5oA7 GLU 221 HG3 0.33 0.00 0.04 -0.04 2.34 2.67 2k5oA7 SER 222 H -0.50 0.68 -0.23 -0.55 8.46 7.86 2k5oA7 SER 222 HA -0.16 0.00 0.37 -0.75 4.49 3.95 2k5oA7 SER 222 HB2 -0.25 -0.06 0.05 -0.04 3.95 3.65 2k5oA7 SER 222 HB3 -1.52 0.03 -0.02 -0.04 3.93 2.37 2k5oA7 GLN 223 H -0.08 0.49 -0.24 -0.55 8.47 8.10 2k5oA7 GLN 223 HA 0.27 0.06 0.75 -0.75 4.36 4.68 2k5oA7 GLN 223 HB2 -0.01 0.15 0.17 -0.04 2.15 2.42 2k5oA7 GLN 223 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 2k5oA7 GLN 223 HG2 0.04 -0.07 0.01 -0.04 2.40 2.34 2k5oA7 GLN 223 HG3 -0.03 0.15 0.05 -0.04 2.39 2.52 2k5oA7 GLN 223 HE21 -0.04 0.08 0.01 -0.04 6.97 6.98 2k5oA7 GLN 223 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2k5oA7 ALA 224 H 0.01 0.43 -0.01 -0.55 8.40 8.28 2k5oA7 ALA 224 HA 0.03 0.02 0.35 -0.75 4.34 3.98 2k5oA7 ALA 224 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2k5oA7 TYR 225 H 0.10 0.48 -0.30 -0.55 8.29 8.02 2k5oA7 TYR 225 HA -0.06 0.00 0.44 -0.75 4.56 4.18 2k5oA7 TYR 225 HB2 -0.10 -0.08 0.04 -0.04 3.06 2.87 2k5oA7 TYR 225 HB3 -0.28 0.18 0.06 -0.04 2.98 2.90 2k5oA7 TYR 225 HD2 -0.89 0.00 -0.05 -0.04 7.15 6.17 2k5oA7 TYR 225 HE2 -0.36 0.01 -0.05 -0.04 6.85 6.41 2k5oA7 TYR 226 H -0.04 0.25 -0.18 -0.55 8.29 7.77 2k5oA7 TYR 226 HA -0.36 0.08 0.44 -0.75 4.56 3.96 2k5oA7 TYR 226 HB2 -0.01 0.04 -0.02 -0.04 3.06 3.03 2k5oA7 TYR 226 HB3 -0.05 -0.07 0.02 -0.04 2.98 2.85 2k5oA7 TYR 226 HD2 0.04 0.00 0.12 -0.04 7.15 7.27 2k5oA7 TYR 226 HE2 0.16 -0.03 0.01 -0.04 6.85 6.95 2k5oA7 ASP 227 H 0.07 0.59 -0.16 -0.55 8.40 8.35 2k5oA7 ASP 227 HA 0.04 0.04 0.23 -0.75 4.63 4.19 2k5oA7 ASP 227 HB2 -0.00 0.10 0.07 -0.04 2.71 2.83 2k5oA7 ASP 227 HB3 -0.00 0.06 0.20 -0.04 2.70 2.92 2k5oA7 GLY 228 H 0.06 0.61 -0.96 -0.55 8.43 7.60 2k5oA7 GLY 228 HA2 -0.00 0.06 0.31 -0.51 4.01 3.88 2k5oA7 GLY 228 HA3 0.01 0.06 0.30 -0.51 4.01 3.86 2k5oA7 ARG 229 H -0.00 0.62 0.34 -0.55 8.46 8.87 2k5oA7 ARG 229 HA -0.02 0.03 0.30 -0.75 4.34 3.89 2k5oA7 ARG 229 HB2 -0.03 -0.00 -0.03 -0.04 1.90 1.80 2k5oA7 ARG 229 HB3 -0.02 0.01 0.09 -0.04 1.80 1.83 2k5oA7 ARG 229 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 2k5oA7 ARG 229 HG3 -0.01 0.12 0.17 -0.04 1.67 1.91 2k5oA7 ARG 229 HD2 -0.01 -0.12 0.03 -0.04 3.22 3.08 2k5oA7 ARG 229 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2k5oA7 ARG 230 H -0.08 0.08 0.09 -0.55 8.46 8.00 2k5oA7 ARG 230 HA -0.20 0.03 0.29 -0.75 4.34 3.70 2k5oA7 ARG 230 HB2 -0.06 -0.07 -0.13 -0.04 1.90 1.59 2k5oA7 ARG 230 HB3 -0.07 0.07 0.26 -0.04 1.80 2.01 2k5oA7 ARG 230 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.54 2k5oA7 ARG 230 HG3 -0.10 0.04 -0.09 -0.04 1.67 1.47 2k5oA7 ARG 230 HD2 -0.08 0.04 -0.00 -0.04 3.22 3.14 2k5oA7 ARG 230 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 2k5oA7 SER 231 H -0.28 0.43 0.08 -0.55 8.46 8.14 2k5oA7 SER 231 HA -0.12 -0.03 0.57 -0.75 4.49 4.15 2k5oA7 SER 231 HB2 -0.55 -0.04 0.19 -0.04 3.95 3.50 2k5oA7 SER 231 HB3 -0.18 0.04 0.01 -0.04 3.93 3.76 2k5oA7 SER 232 H -0.09 0.11 0.11 -0.55 8.46 8.05 2k5oA7 SER 232 HA -0.07 0.18 0.55 -0.75 4.49 4.39 2k5oA7 SER 232 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.91 2k5oA7 SER 232 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.87