============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 16.019 3.589 4.814 -99.200 -91.000 TYR 39 0.840 -17.783 3.677 -2.320 -99.200 -91.000 HIS 51 0.900 -6.997 3.760 6.413 -99.200 -91.000 HIS 66 0.900 10.881 3.015 -3.042 -99.200 -91.000 PHE 76 1.000 1.212 -7.660 0.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3uA15 GLY 126 HA2 0.02 -0.08 0.15 -0.51 4.01 3.59 1x3uA15 GLY 126 HA3 0.02 -0.15 0.24 -0.51 4.01 3.60 1x3uA15 SER 127 H 0.04 -0.01 0.07 -0.55 8.46 8.01 1x3uA15 SER 127 HA 0.19 0.08 0.43 -0.75 4.49 4.43 1x3uA15 SER 127 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.83 1x3uA15 SER 127 HB3 0.02 0.00 0.10 -0.04 3.93 4.00 1x3uA15 HIS 128 H -0.04 0.17 0.10 -0.55 8.41 8.09 1x3uA15 HIS 128 HA -0.02 0.13 0.66 -0.75 4.63 4.64 1x3uA15 HIS 128 HB2 0.01 0.14 0.04 -0.04 3.26 3.41 1x3uA15 HIS 128 HB3 0.00 0.16 -0.04 -0.04 3.20 3.28 1x3uA15 HIS 128 HD2 0.03 0.02 -0.07 -0.04 6.97 6.91 1x3uA15 HIS 128 HE1 0.01 -0.04 0.00 -0.04 7.75 7.67 1x3uA15 MET 129 H 0.01 0.26 0.06 -0.55 8.47 8.26 1x3uA15 MET 129 HA -0.08 -0.03 0.24 -0.75 4.52 3.90 1x3uA15 MET 129 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.11 1x3uA15 MET 129 HB3 -0.07 0.02 -0.01 -0.04 2.03 1.93 1x3uA15 MET 129 HG2 -0.00 -0.04 -0.65 -0.04 2.63 1.90 1x3uA15 MET 129 HG3 -0.14 0.16 0.16 -0.04 2.56 2.70 1x3uA15 MET 129 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1x3uA15 ASP 130 H -0.05 0.04 -0.22 -0.55 8.40 7.63 1x3uA15 ASP 130 HA -0.07 0.25 0.70 -0.75 4.63 4.76 1x3uA15 ASP 130 HB2 -0.03 0.01 0.05 -0.04 2.71 2.69 1x3uA15 ASP 130 HB3 -0.03 -0.05 0.11 -0.04 2.70 2.69 1x3uA15 ASP 131 H -0.03 0.11 0.08 -0.55 8.40 8.01 1x3uA15 ASP 131 HA -0.02 0.25 0.84 -0.75 4.63 4.94 1x3uA15 ASP 131 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1x3uA15 ASP 131 HB3 -0.02 0.11 0.06 -0.04 2.70 2.82 1x3uA15 ALA 132 H -0.02 0.24 0.14 -0.55 8.40 8.21 1x3uA15 ALA 132 HA -0.04 0.07 0.22 -0.75 4.34 3.84 1x3uA15 ALA 132 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1x3uA15 ASN 133 H -0.01 0.02 -0.32 -0.55 8.53 7.67 1x3uA15 ASN 133 HA 0.01 0.20 0.52 -0.75 4.76 4.73 1x3uA15 ASN 133 HB2 -0.00 -0.06 0.10 -0.04 2.88 2.87 1x3uA15 ASN 133 HB3 0.00 0.04 -0.05 -0.04 2.79 2.74 1x3uA15 ASN 133 HD21 0.01 0.05 -0.00 -0.04 7.03 7.05 1x3uA15 ASN 133 HD22 0.00 -0.05 0.02 -0.04 7.74 7.68 1x3uA15 ASP 134 H -0.01 0.04 -0.06 -0.55 8.40 7.82 1x3uA15 ASP 134 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1x3uA15 ASP 134 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.76 1x3uA15 ASP 134 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.71 1x3uA15 ILE 135 H -0.04 0.34 -0.75 -0.55 8.25 7.25 1x3uA15 ILE 135 HA -0.07 0.07 0.40 -0.75 4.18 3.83 1x3uA15 ILE 135 HB -0.07 0.29 0.11 -0.04 1.89 2.18 1x3uA15 ILE 135 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 1x3uA15 ILE 135 HG13 -0.06 -0.03 -0.20 -0.04 1.21 0.89 1x3uA15 ILE 135 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.60 1x3uA15 ILE 135 HD13 -0.08 -0.01 -0.38 -0.04 0.88 0.37 1x3uA15 ARG 136 H -0.05 0.51 0.12 -0.55 8.46 8.49 1x3uA15 ARG 136 HA -0.28 -0.02 0.39 -0.75 4.34 3.67 1x3uA15 ARG 136 HB2 0.21 -0.01 0.09 -0.04 1.90 2.15 1x3uA15 ARG 136 HB3 0.06 0.05 0.34 -0.04 1.80 2.20 1x3uA15 ARG 136 HG2 0.02 -0.03 0.41 -0.04 1.67 2.03 1x3uA15 ARG 136 HG3 0.03 -0.08 0.11 -0.04 1.67 1.69 1x3uA15 ARG 136 HD2 0.12 0.21 0.01 -0.04 3.22 3.51 1x3uA15 ARG 136 HD3 0.05 -0.14 -0.06 -0.04 3.22 3.03 1x3uA15 ALA 137 H -0.02 0.52 -0.38 -0.55 8.40 7.98 1x3uA15 ALA 137 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1x3uA15 ALA 137 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1x3uA15 ARG 138 H -0.06 0.37 -0.41 -0.55 8.46 7.80 1x3uA15 ARG 138 HA -0.04 0.03 0.61 -0.75 4.34 4.19 1x3uA15 ARG 138 HB2 -0.04 0.05 0.16 -0.04 1.90 2.03 1x3uA15 ARG 138 HB3 -0.08 0.09 0.18 -0.04 1.80 1.95 1x3uA15 ARG 138 HG2 -0.05 -0.10 -0.03 -0.04 1.67 1.45 1x3uA15 ARG 138 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1x3uA15 ARG 138 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 1x3uA15 ARG 138 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1x3uA15 LEU 139 H -0.19 0.67 -0.01 -0.55 8.37 8.30 1x3uA15 LEU 139 HA -0.26 -0.05 0.28 -0.75 4.35 3.56 1x3uA15 LEU 139 HB2 -0.68 0.22 0.22 -0.04 1.64 1.36 1x3uA15 LEU 139 HB3 -1.50 -0.05 -0.08 -0.04 1.64 -0.03 1x3uA15 LEU 139 HG -0.59 -0.11 -0.09 -0.04 1.64 0.81 1x3uA15 LEU 139 HD13 -0.25 -0.01 -0.37 -0.04 0.93 0.27 1x3uA15 LEU 139 HD23 -0.88 0.02 -0.11 -0.04 0.89 -0.12 1x3uA15 GLN 140 H -0.07 0.35 -0.70 -0.55 8.47 7.51 1x3uA15 GLN 140 HA 0.07 0.04 0.73 -0.75 4.36 4.44 1x3uA15 GLN 140 HB2 0.06 0.13 -0.01 -0.04 2.15 2.29 1x3uA15 GLN 140 HB3 0.09 -0.08 0.07 -0.04 2.02 2.06 1x3uA15 GLN 140 HG2 0.32 -0.09 -0.22 -0.04 2.40 2.38 1x3uA15 GLN 140 HG3 0.22 0.11 -0.01 -0.04 2.39 2.67 1x3uA15 GLN 140 HE21 0.15 0.03 -0.03 -0.04 6.97 7.08 1x3uA15 GLN 140 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 1x3uA15 THR 141 H -0.03 0.38 -0.26 -0.55 8.28 7.82 1x3uA15 THR 141 HA -0.00 0.06 0.52 -0.75 4.39 4.22 1x3uA15 THR 141 HB -0.01 -0.06 0.19 -0.04 4.32 4.39 1x3uA15 THR 141 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.22 1x3uA15 LEU 142 H -0.03 0.07 -0.75 -0.55 8.37 7.12 1x3uA15 LEU 142 HA -0.03 0.18 0.68 -0.75 4.35 4.44 1x3uA15 LEU 142 HB2 -0.03 -0.11 0.17 -0.04 1.64 1.62 1x3uA15 LEU 142 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 1x3uA15 LEU 142 HG -0.04 0.09 -0.22 -0.04 1.64 1.43 1x3uA15 LEU 142 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1x3uA15 LEU 142 HD23 -0.04 -0.05 -0.06 -0.04 0.89 0.70 1x3uA15 SER 143 H -0.01 0.21 0.13 -0.55 8.46 8.24 1x3uA15 SER 143 HA -0.01 0.17 0.28 -0.75 4.49 4.18 1x3uA15 SER 143 HB2 -0.06 -0.23 0.11 -0.04 3.95 3.73 1x3uA15 SER 143 HB3 -0.04 0.21 0.33 -0.04 3.93 4.39 1x3uA15 GLU 144 H -0.02 0.24 0.14 -0.55 8.60 8.41 1x3uA15 GLU 144 HA 0.03 0.12 0.35 -0.75 4.29 4.03 1x3uA15 GLU 144 HB2 -0.00 0.01 0.17 -0.04 2.09 2.23 1x3uA15 GLU 144 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1x3uA15 GLU 144 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 1x3uA15 GLU 144 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1x3uA15 ARG 145 H -0.09 0.09 -0.28 -0.55 8.46 7.63 1x3uA15 ARG 145 HA 0.07 0.06 0.31 -0.75 4.34 4.02 1x3uA15 ARG 145 HB2 -0.17 0.04 -0.01 -0.04 1.90 1.72 1x3uA15 ARG 145 HB3 -0.48 -0.04 0.02 -0.04 1.80 1.26 1x3uA15 ARG 145 HG2 -0.23 -0.02 -0.01 -0.04 1.67 1.36 1x3uA15 ARG 145 HG3 -0.64 0.07 -0.01 -0.04 1.67 1.06 1x3uA15 ARG 145 HD2 -0.69 0.04 -0.00 -0.04 3.22 2.53 1x3uA15 ARG 145 HD3 -0.27 -0.01 -0.01 -0.04 3.22 2.89 1x3uA15 GLU 146 H -0.03 0.16 -0.20 -0.55 8.60 7.98 1x3uA15 GLU 146 HA 0.02 -0.02 0.41 -0.75 4.29 3.95 1x3uA15 GLU 146 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 1x3uA15 GLU 146 HB3 -0.01 0.11 0.23 -0.04 1.99 2.27 1x3uA15 GLU 146 HG2 -0.02 -0.15 -0.00 -0.04 2.34 2.13 1x3uA15 GLU 146 HG3 -0.06 0.04 -0.00 -0.04 2.34 2.28 1x3uA15 ARG 147 H 0.06 0.39 0.04 -0.55 8.46 8.39 1x3uA15 ARG 147 HA 0.27 0.02 0.33 -0.75 4.34 4.21 1x3uA15 ARG 147 HB2 0.15 0.01 0.07 -0.04 1.90 2.10 1x3uA15 ARG 147 HB3 0.16 0.05 0.11 -0.04 1.80 2.07 1x3uA15 ARG 147 HG2 0.06 0.02 0.12 -0.04 1.67 1.82 1x3uA15 ARG 147 HG3 0.06 0.03 -0.24 -0.04 1.67 1.49 1x3uA15 ARG 147 HD2 0.07 0.04 -0.04 -0.04 3.22 3.26 1x3uA15 ARG 147 HD3 0.04 -0.12 -0.10 -0.04 3.22 2.99 1x3uA15 GLN 148 H 0.07 0.32 -0.82 -0.55 8.47 7.49 1x3uA15 GLN 148 HA 0.06 0.07 0.48 -0.75 4.36 4.22 1x3uA15 GLN 148 HB2 0.09 0.07 0.25 -0.04 2.15 2.52 1x3uA15 GLN 148 HB3 0.08 -0.08 -0.00 -0.04 2.02 1.98 1x3uA15 GLN 148 HG2 0.05 -0.05 -0.04 -0.04 2.40 2.32 1x3uA15 GLN 148 HG3 0.06 -0.18 -0.27 -0.04 2.39 1.97 1x3uA15 GLN 148 HE21 0.05 0.16 -0.05 -0.04 6.97 7.09 1x3uA15 GLN 148 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.60 1x3uA15 VAL 149 H 0.09 0.67 0.21 -0.55 8.24 8.66 1x3uA15 VAL 149 HA 0.05 0.02 0.34 -0.75 4.13 3.79 1x3uA15 VAL 149 HB 0.05 -0.05 -0.08 -0.04 2.12 2.01 1x3uA15 VAL 149 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 1x3uA15 VAL 149 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 1x3uA15 LEU 150 H 0.07 0.73 -0.03 -0.55 8.37 8.60 1x3uA15 LEU 150 HA 0.06 -0.07 0.34 -0.75 4.35 3.93 1x3uA15 LEU 150 HB2 0.05 -0.02 0.02 -0.04 1.64 1.66 1x3uA15 LEU 150 HB3 0.19 0.04 -0.02 -0.04 1.64 1.82 1x3uA15 LEU 150 HG 0.21 0.07 -0.24 -0.04 1.64 1.65 1x3uA15 LEU 150 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.72 1x3uA15 LEU 150 HD23 -0.19 0.00 -0.15 -0.04 0.89 0.52 1x3uA15 SER 151 H 0.14 0.42 -0.24 -0.55 8.46 8.23 1x3uA15 SER 151 HA 0.08 0.01 0.30 -0.75 4.49 4.13 1x3uA15 SER 151 HB2 0.01 -0.08 0.07 -0.04 3.95 3.90 1x3uA15 SER 151 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1x3uA15 ALA 152 H 0.06 0.26 -0.92 -0.55 8.40 7.26 1x3uA15 ALA 152 HA 0.03 0.08 0.67 -0.75 4.34 4.37 1x3uA15 ALA 152 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1x3uA15 VAL 153 H 0.05 0.68 0.19 -0.55 8.24 8.61 1x3uA15 VAL 153 HA 0.03 -0.03 0.46 -0.75 4.13 3.84 1x3uA15 VAL 153 HB 0.05 0.09 0.20 -0.04 2.12 2.42 1x3uA15 VAL 153 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1x3uA15 VAL 153 HG23 0.03 -0.04 -0.03 -0.04 0.95 0.87 1x3uA15 VAL 154 H 0.06 0.86 -0.08 -0.55 8.24 8.54 1x3uA15 VAL 154 HA 0.05 -0.07 0.31 -0.75 4.13 3.67 1x3uA15 VAL 154 HB 0.06 -0.04 0.01 -0.04 2.12 2.11 1x3uA15 VAL 154 HG13 0.14 -0.02 -0.25 -0.04 0.97 0.80 1x3uA15 VAL 154 HG23 0.04 -0.07 -0.03 -0.04 0.95 0.84 1x3uA15 ALA 155 H 0.03 0.17 -0.67 -0.55 8.40 7.38 1x3uA15 ALA 155 HA 0.02 0.13 0.68 -0.75 4.34 4.41 1x3uA15 ALA 155 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1x3uA15 GLY 156 H 0.03 0.28 0.08 -0.55 8.43 8.28 1x3uA15 GLY 156 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1x3uA15 GLY 156 HA3 0.02 0.16 0.87 -0.51 4.01 4.56 1x3uA15 LEU 157 H 0.02 0.15 0.13 -0.55 8.37 8.12 1x3uA15 LEU 157 HA 0.02 0.09 0.41 -0.75 4.35 4.11 1x3uA15 LEU 157 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 1x3uA15 LEU 157 HB3 0.02 -0.06 0.11 -0.04 1.64 1.67 1x3uA15 LEU 157 HG 0.02 0.00 0.01 -0.04 1.64 1.62 1x3uA15 LEU 157 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 1x3uA15 LEU 157 HD23 0.02 -0.04 0.15 -0.04 0.89 0.98 1x3uA15 PRO 158 HA 0.01 0.18 0.46 -0.51 4.44 4.58 1x3uA15 PRO 158 HB2 0.02 -0.32 0.09 -0.04 2.28 2.03 1x3uA15 PRO 158 HB3 0.01 0.11 0.17 -0.04 2.02 2.28 1x3uA15 PRO 158 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1x3uA15 PRO 158 HG3 0.01 0.16 0.12 -0.04 2.03 2.28 1x3uA15 PRO 158 HD2 0.02 -0.00 0.20 -0.04 3.68 3.86 1x3uA15 PRO 158 HD3 0.02 0.23 0.24 -0.04 3.65 4.09 1x3uA15 ASN 159 H 0.01 0.22 0.17 -0.55 8.53 8.38 1x3uA15 ASN 159 HA 0.01 0.13 0.35 -0.75 4.76 4.50 1x3uA15 ASN 159 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.91 1x3uA15 ASN 159 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1x3uA15 ASN 159 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.99 1x3uA15 ASN 159 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 1x3uA15 LYS 160 H 0.02 0.02 -0.41 -0.55 8.42 7.49 1x3uA15 LYS 160 HA 0.00 0.12 0.64 -0.75 4.32 4.32 1x3uA15 LYS 160 HB2 0.02 -0.02 0.10 -0.04 1.87 1.94 1x3uA15 LYS 160 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 1x3uA15 LYS 160 HG2 0.06 0.06 -0.00 -0.04 1.46 1.54 1x3uA15 LYS 160 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 1x3uA15 LYS 160 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1x3uA15 LYS 160 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 1x3uA15 LYS 160 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 1x3uA15 LYS 160 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x3uA15 SER 161 H 0.04 0.07 -0.01 -0.55 8.46 8.01 1x3uA15 SER 161 HA 0.08 0.08 0.30 -0.75 4.49 4.20 1x3uA15 SER 161 HB2 0.03 0.08 0.01 -0.04 3.95 4.03 1x3uA15 SER 161 HB3 0.03 0.07 0.08 -0.04 3.93 4.07 1x3uA15 ILE 162 H 0.03 0.41 -0.55 -0.55 8.25 7.59 1x3uA15 ILE 162 HA 0.04 0.09 0.32 -0.75 4.18 3.88 1x3uA15 ILE 162 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 1x3uA15 ILE 162 HG12 0.03 -0.03 -0.15 -0.04 1.49 1.30 1x3uA15 ILE 162 HG13 0.03 -0.03 -0.24 -0.04 1.21 0.93 1x3uA15 ILE 162 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 1x3uA15 ILE 162 HD13 0.02 -0.01 -0.42 -0.04 0.88 0.43 1x3uA15 ALA 163 H 0.01 0.30 -0.20 -0.55 8.40 7.96 1x3uA15 ALA 163 HA -0.02 -0.02 0.21 -0.75 4.34 3.76 1x3uA15 ALA 163 HB3 -0.09 0.06 -0.28 -0.04 1.41 1.06 1x3uA15 TYR 164 H 0.10 0.63 -0.29 -0.55 8.29 8.19 1x3uA15 TYR 164 HA -0.00 0.13 0.66 -0.75 4.56 4.59 1x3uA15 TYR 164 HB2 -0.00 0.02 0.01 -0.04 3.06 3.04 1x3uA15 TYR 164 HB3 -0.00 0.01 -0.05 -0.04 2.98 2.89 1x3uA15 TYR 164 HD2 -0.00 -0.04 0.06 -0.04 7.15 7.12 1x3uA15 TYR 164 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1x3uA15 ASP 165 H 0.10 0.31 -0.40 -0.55 8.40 7.87 1x3uA15 ASP 165 HA 0.06 -0.00 0.53 -0.75 4.63 4.46 1x3uA15 ASP 165 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 1x3uA15 ASP 165 HB3 0.05 0.05 0.22 -0.04 2.70 2.97 1x3uA15 LEU 166 H 0.07 0.29 -0.56 -0.55 8.37 7.63 1x3uA15 LEU 166 HA 0.05 0.19 0.82 -0.75 4.35 4.65 1x3uA15 LEU 166 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 1x3uA15 LEU 166 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 1x3uA15 LEU 166 HG 0.05 0.16 -0.18 -0.04 1.64 1.63 1x3uA15 LEU 166 HD13 0.05 -0.02 -0.48 -0.04 0.93 0.44 1x3uA15 LEU 166 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1x3uA15 ASP 167 H 0.09 0.29 -0.48 -0.55 8.40 7.75 1x3uA15 ASP 167 HA 0.15 0.03 0.31 -0.75 4.63 4.37 1x3uA15 ASP 167 HB2 0.05 0.07 -0.12 -0.04 2.71 2.68 1x3uA15 ASP 167 HB3 0.06 -0.06 0.17 -0.04 2.70 2.83 1x3uA15 ILE 168 H 0.05 0.40 0.06 -0.55 8.25 8.20 1x3uA15 ILE 168 HA -0.06 0.04 0.57 -0.75 4.18 3.97 1x3uA15 ILE 168 HB -0.09 -0.25 0.17 -0.04 1.89 1.67 1x3uA15 ILE 168 HG12 0.01 0.14 -0.38 -0.04 1.49 1.23 1x3uA15 ILE 168 HG13 -0.05 -0.15 -0.06 -0.04 1.21 0.90 1x3uA15 ILE 168 HG23 0.02 0.05 -0.01 -0.04 0.93 0.95 1x3uA15 ILE 168 HD13 0.02 -0.06 -0.06 -0.04 0.88 0.73 1x3uA15 SER 169 H -0.15 0.10 0.16 -0.55 8.46 8.03 1x3uA15 SER 169 HA -0.36 0.26 0.67 -0.75 4.49 4.30 1x3uA15 SER 169 HB2 -0.14 -0.26 0.07 -0.04 3.95 3.59 1x3uA15 SER 169 HB3 -0.19 0.12 0.11 -0.04 3.93 3.93 1x3uA15 PRO 170 HA -0.08 0.17 0.53 -0.51 4.44 4.56 1x3uA15 PRO 170 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.19 1x3uA15 PRO 170 HB3 -0.05 0.08 0.07 -0.04 2.02 2.09 1x3uA15 PRO 170 HG2 -0.07 0.05 0.03 -0.04 2.03 2.01 1x3uA15 PRO 170 HG3 -0.06 0.07 0.07 -0.04 2.03 2.06 1x3uA15 PRO 170 HD2 -0.16 0.09 0.24 -0.04 3.68 3.81 1x3uA15 PRO 170 HD3 -0.24 0.24 0.22 -0.04 3.65 3.84 1x3uA15 ARG 171 H -0.10 0.10 -0.34 -0.55 8.46 7.57 1x3uA15 ARG 171 HA -0.06 0.17 0.54 -0.75 4.34 4.25 1x3uA15 ARG 171 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.84 1x3uA15 ARG 171 HB3 -0.06 0.06 -0.07 -0.04 1.80 1.69 1x3uA15 ARG 171 HG2 -0.04 0.02 0.04 -0.04 1.67 1.65 1x3uA15 ARG 171 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 1x3uA15 ARG 171 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 1x3uA15 ARG 171 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.12 1x3uA15 THR 172 H -0.15 0.16 -0.32 -0.55 8.28 7.43 1x3uA15 THR 172 HA -0.23 0.15 0.55 -0.75 4.39 4.10 1x3uA15 THR 172 HB -0.22 -0.00 0.19 -0.04 4.32 4.25 1x3uA15 THR 172 HG23 -0.61 0.01 -0.08 -0.04 1.22 0.50 1x3uA15 VAL 173 H -0.17 0.40 0.02 -0.55 8.24 7.94 1x3uA15 VAL 173 HA -0.05 0.01 0.33 -0.75 4.13 3.67 1x3uA15 VAL 173 HB -0.00 0.00 0.03 -0.04 2.12 2.10 1x3uA15 VAL 173 HG13 -0.04 0.03 0.00 -0.04 0.97 0.92 1x3uA15 VAL 173 HG23 -0.04 0.05 0.06 -0.04 0.95 0.99 1x3uA15 GLU 174 H -0.07 0.25 -0.63 -0.55 8.60 7.60 1x3uA15 GLU 174 HA -0.01 0.00 0.35 -0.75 4.29 3.88 1x3uA15 GLU 174 HB2 -0.04 0.08 0.12 -0.04 2.09 2.21 1x3uA15 GLU 174 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.93 1x3uA15 GLU 174 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 1x3uA15 GLU 174 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1x3uA15 VAL 175 H -0.05 0.29 -0.40 -0.55 8.24 7.53 1x3uA15 VAL 175 HA 0.03 0.08 0.55 -0.75 4.13 4.03 1x3uA15 VAL 175 HB 0.09 -0.04 0.19 -0.04 2.12 2.32 1x3uA15 VAL 175 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.94 1x3uA15 VAL 175 HG23 -0.03 -0.04 0.14 -0.04 0.95 0.97 1x3uA15 HIS 176 H 0.07 0.86 0.14 -0.55 8.41 8.94 1x3uA15 HIS 176 HA -0.00 0.02 0.30 -0.75 4.63 4.20 1x3uA15 HIS 176 HB2 0.00 -0.03 0.01 -0.04 3.26 3.20 1x3uA15 HIS 176 HB3 0.01 -0.05 -0.08 -0.04 3.20 3.04 1x3uA15 HIS 176 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1x3uA15 HIS 176 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 1x3uA15 ARG 177 H 0.08 0.86 -0.23 -0.55 8.46 8.62 1x3uA15 ARG 177 HA 0.05 -0.03 0.40 -0.75 4.34 4.00 1x3uA15 ARG 177 HB2 0.03 0.09 0.09 -0.04 1.90 2.07 1x3uA15 ARG 177 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 1x3uA15 ARG 177 HG2 0.03 -0.09 -0.09 -0.04 1.67 1.48 1x3uA15 ARG 177 HG3 0.03 -0.00 -0.05 -0.04 1.67 1.61 1x3uA15 ARG 177 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1x3uA15 ARG 177 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1x3uA15 ALA 178 H 0.03 0.43 -0.04 -0.55 8.40 8.27 1x3uA15 ALA 178 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 1x3uA15 ALA 178 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1x3uA15 ASN 179 H 0.04 0.44 -0.67 -0.55 8.53 7.78 1x3uA15 ASN 179 HA 0.01 0.08 0.50 -0.75 4.76 4.59 1x3uA15 ASN 179 HB2 0.04 0.28 0.02 -0.04 2.88 3.18 1x3uA15 ASN 179 HB3 -0.00 -0.03 -0.09 -0.04 2.79 2.62 1x3uA15 ASN 179 HD21 0.04 0.01 -0.11 -0.04 7.03 6.93 1x3uA15 ASN 179 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.65 1x3uA15 VAL 180 H 0.02 0.64 0.01 -0.55 8.24 8.37 1x3uA15 VAL 180 HA -0.01 -0.01 0.43 -0.75 4.13 3.78 1x3uA15 VAL 180 HB 0.03 0.13 0.41 -0.04 2.12 2.65 1x3uA15 VAL 180 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 1x3uA15 VAL 180 HG23 0.01 -0.05 -0.10 -0.04 0.95 0.77 1x3uA15 MET 181 H 0.01 0.62 0.03 -0.55 8.47 8.58 1x3uA15 MET 181 HA -0.00 -0.03 0.26 -0.75 4.52 3.99 1x3uA15 MET 181 HB2 0.03 -0.01 -0.30 -0.04 2.15 1.82 1x3uA15 MET 181 HB3 0.02 -0.07 -0.10 -0.04 2.03 1.84 1x3uA15 MET 181 HG2 0.02 -0.10 -0.28 -0.04 2.63 2.23 1x3uA15 MET 181 HG3 0.02 0.11 -0.11 -0.04 2.56 2.53 1x3uA15 MET 181 HE3 0.03 -0.03 -0.47 -0.04 2.10 1.59 1x3uA15 ALA 182 H 0.01 0.16 -0.96 -0.55 8.40 7.05 1x3uA15 ALA 182 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1x3uA15 ALA 182 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1x3uA15 LYS 183 H -0.01 0.51 -0.04 -0.55 8.42 8.33 1x3uA15 LYS 183 HA -0.01 0.13 0.69 -0.75 4.32 4.37 1x3uA15 LYS 183 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 1x3uA15 LYS 183 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.77 1x3uA15 LYS 183 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1x3uA15 LYS 183 HG3 -0.01 0.06 0.06 -0.04 1.46 1.52 1x3uA15 LYS 183 HD2 -0.02 -0.13 -0.11 -0.04 1.69 1.39 1x3uA15 LYS 183 HD3 -0.02 -0.03 -0.32 -0.04 1.68 1.27 1x3uA15 LYS 183 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1x3uA15 LYS 183 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1x3uA15 MET 184 H -0.02 0.92 0.11 -0.55 8.47 8.93 1x3uA15 MET 184 HA -0.05 0.08 0.31 -0.75 4.52 4.11 1x3uA15 MET 184 HB2 -0.04 0.14 -0.06 -0.04 2.15 2.14 1x3uA15 MET 184 HB3 -0.05 -0.12 -0.14 -0.04 2.03 1.69 1x3uA15 MET 184 HG2 -0.10 0.02 -0.07 -0.04 2.63 2.44 1x3uA15 MET 184 HG3 -0.09 0.02 -0.09 -0.04 2.56 2.36 1x3uA15 MET 184 HE3 -0.11 -0.00 -0.15 -0.04 2.10 1.79 1x3uA15 LYS 185 H -0.01 0.16 -0.95 -0.55 8.42 7.07 1x3uA15 LYS 185 HA 0.02 0.14 0.21 -0.75 4.32 3.93 1x3uA15 LYS 185 HB2 0.01 -0.02 0.37 -0.04 1.87 2.19 1x3uA15 LYS 185 HB3 0.08 -0.06 0.28 -0.04 1.79 2.05 1x3uA15 LYS 185 HG2 -0.01 0.01 -0.72 -0.04 1.46 0.70 1x3uA15 LYS 185 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.30 1x3uA15 LYS 185 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1x3uA15 LYS 185 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1x3uA15 LYS 185 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1x3uA15 LYS 185 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1x3uA15 ALA 186 H 0.00 0.20 -0.22 -0.55 8.40 7.84 1x3uA15 ALA 186 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1x3uA15 ALA 186 HB3 0.01 -0.04 -0.01 -0.04 1.41 1.33 1x3uA15 LYS 187 H 0.20 -0.07 0.08 -0.55 8.42 8.08 1x3uA15 LYS 187 HA 0.07 0.28 0.77 -0.75 4.32 4.68 1x3uA15 LYS 187 HB2 0.11 0.16 -0.11 -0.04 1.87 1.99 1x3uA15 LYS 187 HB3 0.08 -0.14 0.07 -0.04 1.79 1.75 1x3uA15 LYS 187 HG2 -0.10 -0.08 -0.10 -0.04 1.46 1.14 1x3uA15 LYS 187 HG3 -0.01 0.00 -0.20 -0.04 1.46 1.22 1x3uA15 LYS 187 HD2 0.00 0.05 -0.01 -0.04 1.69 1.70 1x3uA15 LYS 187 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1x3uA15 LYS 187 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1x3uA15 LYS 187 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1x3uA15 SER 188 H 0.13 0.01 0.19 -0.55 8.46 8.25 1x3uA15 SER 188 HA 0.03 0.32 0.86 -0.75 4.49 4.95 1x3uA15 SER 188 HB2 0.01 -0.03 0.16 -0.04 3.95 4.06 1x3uA15 SER 188 HB3 -0.01 0.15 -0.06 -0.04 3.93 3.96 1x3uA15 LEU 189 H 0.03 0.21 0.14 -0.55 8.37 8.20 1x3uA15 LEU 189 HA 0.04 0.06 0.39 -0.75 4.35 4.08 1x3uA15 LEU 189 HB2 0.02 0.00 0.14 -0.04 1.64 1.77 1x3uA15 LEU 189 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 1x3uA15 LEU 189 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 1x3uA15 LEU 189 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1x3uA15 LEU 189 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1x3uA15 PRO 190 HA 0.04 0.17 0.33 -0.51 4.44 4.47 1x3uA15 PRO 190 HB2 0.04 0.02 -0.05 -0.04 2.28 2.25 1x3uA15 PRO 190 HB3 0.03 0.11 0.04 -0.04 2.02 2.16 1x3uA15 PRO 190 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 1x3uA15 PRO 190 HG3 0.02 0.11 0.04 -0.04 2.03 2.17 1x3uA15 PRO 190 HD2 0.03 -0.04 -0.03 -0.04 3.68 3.60 1x3uA15 PRO 190 HD3 0.02 0.10 0.17 -0.04 3.65 3.91 1x3uA15 HIS 191 H 0.13 0.05 -0.38 -0.55 8.41 7.66 1x3uA15 HIS 191 HA 0.01 0.10 0.34 -0.75 4.63 4.32 1x3uA15 HIS 191 HB2 0.01 -0.11 0.15 -0.04 3.26 3.27 1x3uA15 HIS 191 HB3 0.00 -0.03 0.08 -0.04 3.20 3.22 1x3uA15 HIS 191 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1x3uA15 HIS 191 HE1 0.02 0.12 -0.05 -0.04 7.75 7.79 1x3uA15 LEU 192 H 0.08 0.43 -0.24 -0.55 8.37 8.10 1x3uA15 LEU 192 HA -0.04 0.05 0.29 -0.75 4.35 3.89 1x3uA15 LEU 192 HB2 0.03 0.25 0.20 -0.04 1.64 2.08 1x3uA15 LEU 192 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 1x3uA15 LEU 192 HG 0.03 0.05 -0.01 -0.04 1.64 1.66 1x3uA15 LEU 192 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.82 1x3uA15 LEU 192 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1x3uA15 VAL 193 H 0.03 0.38 -0.05 -0.55 8.24 8.06 1x3uA15 VAL 193 HA 0.05 -0.00 0.24 -0.75 4.13 3.67 1x3uA15 VAL 193 HB 0.05 0.00 -0.29 -0.04 2.12 1.84 1x3uA15 VAL 193 HG13 0.04 0.01 -0.01 -0.04 0.97 0.96 1x3uA15 VAL 193 HG23 0.04 0.03 -0.10 -0.04 0.95 0.87 1x3uA15 ARG 194 H 0.03 0.45 -0.65 -0.55 8.46 7.75 1x3uA15 ARG 194 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 1x3uA15 ARG 194 HB2 0.05 0.15 0.23 -0.04 1.90 2.30 1x3uA15 ARG 194 HB3 0.04 -0.08 0.03 -0.04 1.80 1.75 1x3uA15 ARG 194 HG2 0.05 -0.00 0.03 -0.04 1.67 1.70 1x3uA15 ARG 194 HG3 0.09 -0.13 -0.22 -0.04 1.67 1.37 1x3uA15 ARG 194 HD2 0.05 -0.02 0.00 -0.04 3.22 3.21 1x3uA15 ARG 194 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1x3uA15 MET 195 H -0.06 0.82 0.12 -0.55 8.47 8.81 1x3uA15 MET 195 HA -0.06 -0.05 0.39 -0.75 4.52 4.05 1x3uA15 MET 195 HB2 -0.12 0.05 -0.01 -0.04 2.15 2.03 1x3uA15 MET 195 HB3 -0.12 -0.10 0.02 -0.04 2.03 1.79 1x3uA15 MET 195 HG2 -0.25 0.02 0.13 -0.04 2.63 2.49 1x3uA15 MET 195 HG3 -0.23 -0.10 -0.12 -0.04 2.56 2.08 1x3uA15 MET 195 HE3 -0.27 0.01 -0.15 -0.04 2.10 1.64 1x3uA15 ALA 196 H -0.01 0.42 -0.64 -0.55 8.40 7.63 1x3uA15 ALA 196 HA 0.02 0.04 0.32 -0.75 4.34 3.97 1x3uA15 ALA 196 HB3 0.13 0.03 -0.06 -0.04 1.41 1.47 1x3uA15 LEU 197 H 0.05 0.75 0.05 -0.55 8.37 8.67 1x3uA15 LEU 197 HA 0.06 -0.06 0.50 -0.75 4.35 4.10 1x3uA15 LEU 197 HB2 0.03 0.00 0.05 -0.04 1.64 1.67 1x3uA15 LEU 197 HB3 0.03 -0.00 0.11 -0.04 1.64 1.73 1x3uA15 LEU 197 HG 0.03 0.16 0.32 -0.04 1.64 2.11 1x3uA15 LEU 197 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1x3uA15 LEU 197 HD23 0.05 -0.05 0.05 -0.04 0.89 0.89 1x3uA15 ALA 198 H 0.02 0.76 0.07 -0.55 8.40 8.70 1x3uA15 ALA 198 HA 0.01 0.00 0.37 -0.75 4.34 3.97 1x3uA15 ALA 198 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1x3uA15 GLY 199 H 0.03 0.18 -1.08 -0.55 8.43 7.02 1x3uA15 GLY 199 HA2 0.02 0.02 0.58 -0.51 4.01 4.12 1x3uA15 GLY 199 HA3 0.03 0.02 0.43 -0.51 4.01 3.97 1x3uA15 GLY 200 H 0.05 0.63 -0.33 -0.55 8.43 8.23 1x3uA15 GLY 200 HA2 0.04 0.01 0.38 -0.51 4.01 3.94 1x3uA15 GLY 200 HA3 0.05 -0.06 0.35 -0.51 4.01 3.84 1x3uA15 PHE 201 H 0.19 0.64 -0.43 -0.55 8.34 8.18 1x3uA15 PHE 201 HA -0.00 0.09 0.61 -0.75 4.62 4.56 1x3uA15 PHE 201 HB2 -0.01 0.04 0.09 -0.04 3.15 3.24 1x3uA15 PHE 201 HB3 -0.00 -0.20 -0.05 -0.04 3.06 2.77 1x3uA15 PHE 201 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 1x3uA15 PHE 201 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 1x3uA15 PHE 201 HZ -0.00 -0.04 -0.11 -0.04 7.32 7.13 1x3uA15 GLY 202 H 0.09 0.01 -0.27 -0.55 8.43 7.72 1x3uA15 GLY 202 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 1x3uA15 GLY 202 HA3 0.03 -0.02 0.21 -0.51 4.01 3.71 1x3uA15 PRO 203 HA -0.07 0.08 0.31 -0.51 4.44 4.25 1x3uA15 PRO 203 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 1x3uA15 PRO 203 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.07 1x3uA15 PRO 203 HG2 0.00 0.01 0.01 -0.04 2.03 2.02 1x3uA15 PRO 203 HG3 -0.01 0.10 0.10 -0.04 2.03 2.19 1x3uA15 PRO 203 HD2 0.01 0.09 0.08 -0.04 3.68 3.82 1x3uA15 PRO 203 HD3 0.02 0.08 0.13 -0.04 3.65 3.84 1x3uA15 SER 204 H -0.03 0.06 0.05 -0.55 8.46 7.99 1x3uA15 SER 204 HA -0.03 0.21 0.32 -0.75 4.49 4.24 1x3uA15 SER 204 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.97 1x3uA15 SER 204 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93