============================================================================= 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 14.882 2.761 0.281 -99.200 -91.000 TYR 39 0.840 -17.611 2.091 -2.975 -99.200 -91.000 HIS 51 0.900 -7.137 3.479 6.089 -99.200 -91.000 HIS 66 0.900 10.876 2.468 -1.975 -99.200 -91.000 PHE 76 1.000 0.673 -7.116 -0.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3uA19 GLY 126 HA2 0.01 -0.10 0.19 -0.51 4.01 3.60 1x3uA19 GLY 126 HA3 0.00 0.03 0.10 -0.51 4.01 3.63 1x3uA19 SER 127 H 0.03 0.06 0.10 -0.55 8.46 8.11 1x3uA19 SER 127 HA 0.04 0.09 0.51 -0.75 4.49 4.38 1x3uA19 SER 127 HB2 0.06 -0.05 -0.04 -0.04 3.95 3.88 1x3uA19 SER 127 HB3 0.04 -0.05 0.08 -0.04 3.93 3.97 1x3uA19 HIS 128 H 0.10 0.12 0.23 -0.55 8.41 8.31 1x3uA19 HIS 128 HA 0.08 0.40 0.63 -0.75 4.63 5.00 1x3uA19 HIS 128 HB2 0.04 0.10 -0.17 -0.04 3.26 3.19 1x3uA19 HIS 128 HB3 0.04 -0.01 -0.05 -0.04 3.20 3.13 1x3uA19 HIS 128 HD2 0.04 0.11 0.06 -0.04 6.97 7.14 1x3uA19 HIS 128 HE1 0.16 -0.03 0.01 -0.04 7.75 7.84 1x3uA19 MET 129 H -0.88 0.06 0.14 -0.55 8.47 7.24 1x3uA19 MET 129 HA -0.19 0.03 0.32 -0.75 4.52 3.92 1x3uA19 MET 129 HB2 -0.22 0.04 0.06 -0.04 2.15 1.99 1x3uA19 MET 129 HB3 -0.65 -0.04 0.12 -0.04 2.03 1.42 1x3uA19 MET 129 HG2 0.27 -0.05 0.01 -0.04 2.63 2.82 1x3uA19 MET 129 HG3 0.23 -0.01 -0.08 -0.04 2.56 2.66 1x3uA19 MET 129 HE3 0.18 -0.02 -0.04 -0.04 2.10 2.18 1x3uA19 ASP 130 H -0.06 0.10 0.08 -0.55 8.40 7.98 1x3uA19 ASP 130 HA 0.03 0.20 0.79 -0.75 4.63 4.90 1x3uA19 ASP 130 HB2 0.00 0.16 -0.06 -0.04 2.71 2.77 1x3uA19 ASP 130 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1x3uA19 ASP 131 H 0.01 0.14 0.12 -0.55 8.40 8.12 1x3uA19 ASP 131 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1x3uA19 ASP 131 HB2 0.00 0.07 0.17 -0.04 2.71 2.91 1x3uA19 ASP 131 HB3 0.00 -0.20 -0.02 -0.04 2.70 2.45 1x3uA19 ALA 132 H 0.00 0.15 0.20 -0.55 8.40 8.21 1x3uA19 ALA 132 HA -0.01 0.17 0.36 -0.75 4.34 4.11 1x3uA19 ALA 132 HB3 0.01 0.06 0.17 -0.04 1.41 1.60 1x3uA19 ASN 133 H 0.01 0.15 0.03 -0.55 8.53 8.17 1x3uA19 ASN 133 HA 0.02 0.09 0.41 -0.75 4.76 4.52 1x3uA19 ASN 133 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1x3uA19 ASN 133 HB3 0.01 0.04 -0.07 -0.04 2.79 2.73 1x3uA19 ASN 133 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1x3uA19 ASN 133 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1x3uA19 ASP 134 H 0.00 -0.02 -0.75 -0.55 8.40 7.08 1x3uA19 ASP 134 HA 0.00 0.03 0.31 -0.75 4.63 4.22 1x3uA19 ASP 134 HB2 -0.00 -0.13 0.06 -0.04 2.71 2.60 1x3uA19 ASP 134 HB3 -0.01 0.21 0.01 -0.04 2.70 2.86 1x3uA19 ILE 135 H -0.02 0.65 -0.25 -0.55 8.25 8.08 1x3uA19 ILE 135 HA -0.06 0.05 0.40 -0.75 4.18 3.83 1x3uA19 ILE 135 HB -0.04 0.19 0.20 -0.04 1.89 2.19 1x3uA19 ILE 135 HG12 -0.10 -0.13 0.00 -0.04 1.49 1.22 1x3uA19 ILE 135 HG13 -0.05 0.31 -0.06 -0.04 1.21 1.37 1x3uA19 ILE 135 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.69 1x3uA19 ILE 135 HD13 -0.10 -0.04 0.01 -0.04 0.88 0.71 1x3uA19 ARG 136 H 0.01 0.37 -0.05 -0.55 8.46 8.24 1x3uA19 ARG 136 HA 0.11 0.01 0.37 -0.75 4.34 4.07 1x3uA19 ARG 136 HB2 0.05 0.10 0.25 -0.04 1.90 2.26 1x3uA19 ARG 136 HB3 0.09 0.01 -0.02 -0.04 1.80 1.84 1x3uA19 ARG 136 HG2 0.21 -0.06 0.06 -0.04 1.67 1.83 1x3uA19 ARG 136 HG3 0.08 0.05 0.06 -0.04 1.67 1.82 1x3uA19 ARG 136 HD2 0.06 0.08 -0.56 -0.04 3.22 2.75 1x3uA19 ARG 136 HD3 0.04 -0.00 -0.10 -0.04 3.22 3.11 1x3uA19 ALA 137 H 0.03 0.72 -0.06 -0.55 8.40 8.53 1x3uA19 ALA 137 HA 0.04 -0.01 0.32 -0.75 4.34 3.92 1x3uA19 ALA 137 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 1x3uA19 ARG 138 H -0.01 0.25 -0.94 -0.55 8.46 7.22 1x3uA19 ARG 138 HA -0.02 0.02 0.64 -0.75 4.34 4.22 1x3uA19 ARG 138 HB2 -0.04 0.11 0.30 -0.04 1.90 2.23 1x3uA19 ARG 138 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 1x3uA19 ARG 138 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 1x3uA19 ARG 138 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.61 1x3uA19 ARG 138 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.09 1x3uA19 ARG 138 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.11 1x3uA19 LEU 139 H -0.06 0.79 0.21 -0.55 8.37 8.76 1x3uA19 LEU 139 HA -0.22 -0.05 0.30 -0.75 4.35 3.62 1x3uA19 LEU 139 HB2 -0.06 0.21 0.19 -0.04 1.64 1.93 1x3uA19 LEU 139 HB3 -0.85 -0.08 -0.06 -0.04 1.64 0.61 1x3uA19 LEU 139 HG -1.31 -0.06 -0.07 -0.04 1.64 0.16 1x3uA19 LEU 139 HD13 -0.32 -0.01 -0.10 -0.04 0.93 0.46 1x3uA19 LEU 139 HD23 -0.09 0.04 -0.34 -0.04 0.89 0.46 1x3uA19 GLN 140 H 0.03 0.27 -0.81 -0.55 8.47 7.41 1x3uA19 GLN 140 HA 0.07 0.06 0.72 -0.75 4.36 4.45 1x3uA19 GLN 140 HB2 0.05 0.12 -0.02 -0.04 2.15 2.26 1x3uA19 GLN 140 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1x3uA19 GLN 140 HG2 0.25 -0.07 -0.27 -0.04 2.40 2.27 1x3uA19 GLN 140 HG3 0.12 0.05 -0.11 -0.04 2.39 2.42 1x3uA19 GLN 140 HE21 0.04 0.02 -0.06 -0.04 6.97 6.93 1x3uA19 GLN 140 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1x3uA19 THR 141 H 0.00 0.28 -0.01 -0.55 8.28 8.00 1x3uA19 THR 141 HA -0.00 -0.03 0.33 -0.75 4.39 3.94 1x3uA19 THR 141 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 1x3uA19 THR 141 HG23 -0.00 -0.03 0.11 -0.04 1.22 1.25 1x3uA19 LEU 142 H -0.03 0.28 -0.76 -0.55 8.37 7.31 1x3uA19 LEU 142 HA -0.03 0.05 0.33 -0.75 4.35 3.94 1x3uA19 LEU 142 HB2 -0.05 0.06 0.09 -0.04 1.64 1.70 1x3uA19 LEU 142 HB3 -0.05 -0.16 0.06 -0.04 1.64 1.44 1x3uA19 LEU 142 HG -0.05 0.08 -0.09 -0.04 1.64 1.54 1x3uA19 LEU 142 HD13 -0.11 0.05 -0.14 -0.04 0.93 0.68 1x3uA19 LEU 142 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.67 1x3uA19 SER 143 H -0.03 0.18 0.15 -0.55 8.46 8.21 1x3uA19 SER 143 HA -0.02 0.22 0.32 -0.75 4.49 4.25 1x3uA19 SER 143 HB2 -0.07 -0.24 0.11 -0.04 3.95 3.72 1x3uA19 SER 143 HB3 -0.04 0.21 0.31 -0.04 3.93 4.37 1x3uA19 GLU 144 H -0.03 0.25 0.15 -0.55 8.60 8.43 1x3uA19 GLU 144 HA 0.02 0.11 0.35 -0.75 4.29 4.01 1x3uA19 GLU 144 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 1x3uA19 GLU 144 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1x3uA19 GLU 144 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1x3uA19 GLU 144 HG3 0.03 0.00 0.10 -0.04 2.34 2.43 1x3uA19 ARG 145 H -0.09 0.03 -0.63 -0.55 8.46 7.21 1x3uA19 ARG 145 HA -0.04 0.09 0.38 -0.75 4.34 4.01 1x3uA19 ARG 145 HB2 -0.12 -0.01 0.02 -0.04 1.90 1.75 1x3uA19 ARG 145 HB3 -0.22 -0.06 0.01 -0.04 1.80 1.49 1x3uA19 ARG 145 HG2 -0.30 -0.08 -0.02 -0.04 1.67 1.24 1x3uA19 ARG 145 HG3 -0.23 0.10 -0.03 -0.04 1.67 1.46 1x3uA19 ARG 145 HD2 -1.03 -0.04 -0.01 -0.04 3.22 2.10 1x3uA19 ARG 145 HD3 -1.95 0.00 -0.03 -0.04 3.22 1.20 1x3uA19 GLU 146 H -0.04 0.17 -0.04 -0.55 8.60 8.15 1x3uA19 GLU 146 HA -0.03 -0.03 0.38 -0.75 4.29 3.85 1x3uA19 GLU 146 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 1x3uA19 GLU 146 HB3 -0.07 0.14 0.24 -0.04 1.99 2.26 1x3uA19 GLU 146 HG2 -0.21 0.15 0.05 -0.04 2.34 2.29 1x3uA19 GLU 146 HG3 -0.24 -0.05 -0.29 -0.04 2.34 1.72 1x3uA19 ARG 147 H 0.02 0.39 -0.00 -0.55 8.46 8.31 1x3uA19 ARG 147 HA 0.31 0.04 0.30 -0.75 4.34 4.24 1x3uA19 ARG 147 HB2 0.10 0.02 -0.03 -0.04 1.90 1.95 1x3uA19 ARG 147 HB3 0.22 0.00 0.01 -0.04 1.80 1.99 1x3uA19 ARG 147 HG2 0.09 0.15 0.15 -0.04 1.67 2.01 1x3uA19 ARG 147 HG3 0.06 -0.01 -0.14 -0.04 1.67 1.54 1x3uA19 ARG 147 HD2 0.18 -0.02 -0.05 -0.04 3.22 3.29 1x3uA19 ARG 147 HD3 0.20 0.01 -0.08 -0.04 3.22 3.30 1x3uA19 GLN 148 H 0.07 0.24 -0.68 -0.55 8.47 7.56 1x3uA19 GLN 148 HA 0.09 0.12 0.60 -0.75 4.36 4.42 1x3uA19 GLN 148 HB2 0.09 0.25 0.28 -0.04 2.15 2.72 1x3uA19 GLN 148 HB3 0.09 -0.04 0.02 -0.04 2.02 2.05 1x3uA19 GLN 148 HG2 0.07 0.00 0.03 -0.04 2.40 2.45 1x3uA19 GLN 148 HG3 0.07 -0.06 -0.00 -0.04 2.39 2.35 1x3uA19 GLN 148 HE21 0.11 -0.06 0.03 -0.04 6.97 7.01 1x3uA19 GLN 148 HE22 0.10 -0.02 -0.01 -0.04 7.69 7.72 1x3uA19 VAL 149 H 0.09 0.65 0.21 -0.55 8.24 8.64 1x3uA19 VAL 149 HA 0.05 0.04 0.35 -0.75 4.13 3.82 1x3uA19 VAL 149 HB 0.10 -0.03 0.15 -0.04 2.12 2.29 1x3uA19 VAL 149 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1x3uA19 VAL 149 HG23 0.03 -0.04 0.04 -0.04 0.95 0.93 1x3uA19 LEU 150 H 0.02 0.83 -0.12 -0.55 8.37 8.56 1x3uA19 LEU 150 HA -0.01 -0.05 0.40 -0.75 4.35 3.94 1x3uA19 LEU 150 HB2 -0.13 -0.05 0.04 -0.04 1.64 1.46 1x3uA19 LEU 150 HB3 -0.08 0.07 -0.03 -0.04 1.64 1.56 1x3uA19 LEU 150 HG -0.16 0.06 -0.19 -0.04 1.64 1.30 1x3uA19 LEU 150 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 1x3uA19 LEU 150 HD23 -0.51 0.00 -0.14 -0.04 0.89 0.20 1x3uA19 SER 151 H 0.15 0.42 -0.24 -0.55 8.46 8.25 1x3uA19 SER 151 HA 0.18 0.05 0.36 -0.75 4.49 4.33 1x3uA19 SER 151 HB2 0.08 -0.07 0.09 -0.04 3.95 4.00 1x3uA19 SER 151 HB3 0.19 -0.03 0.13 -0.04 3.93 4.19 1x3uA19 ALA 152 H 0.07 0.20 -0.87 -0.55 8.40 7.25 1x3uA19 ALA 152 HA 0.04 0.12 0.80 -0.75 4.34 4.55 1x3uA19 ALA 152 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1x3uA19 VAL 153 H 0.04 0.57 0.13 -0.55 8.24 8.43 1x3uA19 VAL 153 HA 0.02 -0.03 0.46 -0.75 4.13 3.83 1x3uA19 VAL 153 HB 0.02 0.17 0.25 -0.04 2.12 2.52 1x3uA19 VAL 153 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1x3uA19 VAL 153 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 1x3uA19 VAL 154 H 0.05 0.70 -0.10 -0.55 8.24 8.33 1x3uA19 VAL 154 HA 0.03 -0.07 0.37 -0.75 4.13 3.71 1x3uA19 VAL 154 HB 0.06 0.00 0.07 -0.04 2.12 2.22 1x3uA19 VAL 154 HG13 0.11 -0.04 -0.02 -0.04 0.97 0.98 1x3uA19 VAL 154 HG23 0.07 -0.09 -0.12 -0.04 0.95 0.77 1x3uA19 ALA 155 H 0.04 0.16 -0.42 -0.55 8.40 7.63 1x3uA19 ALA 155 HA 0.02 0.08 0.43 -0.75 4.34 4.12 1x3uA19 ALA 155 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1x3uA19 GLY 156 H 0.02 0.24 -0.04 -0.55 8.43 8.11 1x3uA19 GLY 156 HA2 0.02 0.03 0.26 -0.51 4.01 3.81 1x3uA19 GLY 156 HA3 0.02 0.19 0.86 -0.51 4.01 4.56 1x3uA19 LEU 157 H 0.02 0.05 0.06 -0.55 8.37 7.95 1x3uA19 LEU 157 HA 0.01 0.14 0.46 -0.75 4.35 4.20 1x3uA19 LEU 157 HB2 0.02 -0.03 -0.09 -0.04 1.64 1.50 1x3uA19 LEU 157 HB3 0.02 -0.01 0.10 -0.04 1.64 1.70 1x3uA19 LEU 157 HG 0.02 -0.06 -0.07 -0.04 1.64 1.48 1x3uA19 LEU 157 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1x3uA19 LEU 157 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1x3uA19 PRO 158 HA 0.01 0.12 0.46 -0.51 4.44 4.52 1x3uA19 PRO 158 HB2 0.02 -0.23 0.15 -0.04 2.28 2.18 1x3uA19 PRO 158 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1x3uA19 PRO 158 HG2 0.02 0.05 0.13 -0.04 2.03 2.18 1x3uA19 PRO 158 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 1x3uA19 PRO 158 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1x3uA19 PRO 158 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 1x3uA19 ASN 159 H 0.01 0.25 0.20 -0.55 8.53 8.43 1x3uA19 ASN 159 HA 0.01 0.12 0.30 -0.75 4.76 4.44 1x3uA19 ASN 159 HB2 -0.00 0.09 0.15 -0.04 2.88 3.07 1x3uA19 ASN 159 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.77 1x3uA19 ASN 159 HD21 -0.01 0.05 0.00 -0.04 7.03 7.04 1x3uA19 ASN 159 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.59 1x3uA19 LYS 160 H 0.01 0.02 -0.67 -0.55 8.42 7.23 1x3uA19 LYS 160 HA -0.01 0.03 0.47 -0.75 4.32 4.05 1x3uA19 LYS 160 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1x3uA19 LYS 160 HB3 0.05 0.08 0.02 -0.04 1.79 1.89 1x3uA19 LYS 160 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1x3uA19 LYS 160 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1x3uA19 LYS 160 HD2 0.07 0.04 -0.04 -0.04 1.69 1.72 1x3uA19 LYS 160 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1x3uA19 LYS 160 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.89 1x3uA19 LYS 160 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1x3uA19 SER 161 H 0.04 0.19 0.05 -0.55 8.46 8.19 1x3uA19 SER 161 HA 0.11 0.04 0.38 -0.75 4.49 4.26 1x3uA19 SER 161 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 1x3uA19 SER 161 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1x3uA19 ILE 162 H 0.03 0.47 -0.58 -0.55 8.25 7.62 1x3uA19 ILE 162 HA 0.04 0.07 0.28 -0.75 4.18 3.81 1x3uA19 ILE 162 HB 0.01 0.13 0.09 -0.04 1.89 2.08 1x3uA19 ILE 162 HG12 0.02 0.07 -0.91 -0.04 1.49 0.64 1x3uA19 ILE 162 HG13 0.01 -0.05 -0.25 -0.04 1.21 0.88 1x3uA19 ILE 162 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.70 1x3uA19 ILE 162 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.62 1x3uA19 ALA 163 H 0.01 0.62 -0.06 -0.55 8.40 8.42 1x3uA19 ALA 163 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1x3uA19 ALA 163 HB3 -0.07 0.05 -0.10 -0.04 1.41 1.24 1x3uA19 TYR 164 H 0.10 0.62 -0.06 -0.55 8.29 8.40 1x3uA19 TYR 164 HA -0.00 0.04 0.43 -0.75 4.56 4.27 1x3uA19 TYR 164 HB2 -0.00 0.10 0.10 -0.04 3.06 3.22 1x3uA19 TYR 164 HB3 0.00 0.03 -0.04 -0.04 2.98 2.93 1x3uA19 TYR 164 HD2 -0.00 -0.04 0.05 -0.04 7.15 7.12 1x3uA19 TYR 164 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 1x3uA19 ASP 165 H 0.12 0.45 -0.50 -0.55 8.40 7.93 1x3uA19 ASP 165 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 1x3uA19 ASP 165 HB2 0.06 0.22 0.22 -0.04 2.71 3.17 1x3uA19 ASP 165 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 1x3uA19 LEU 166 H 0.09 0.37 -0.82 -0.55 8.37 7.46 1x3uA19 LEU 166 HA 0.06 0.17 0.81 -0.75 4.35 4.64 1x3uA19 LEU 166 HB2 0.06 -0.06 0.12 -0.04 1.64 1.73 1x3uA19 LEU 166 HB3 0.07 -0.06 0.08 -0.04 1.64 1.69 1x3uA19 LEU 166 HG 0.06 0.30 0.01 -0.04 1.64 1.96 1x3uA19 LEU 166 HD13 0.06 -0.07 -0.23 -0.04 0.93 0.65 1x3uA19 LEU 166 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.61 1x3uA19 ASP 167 H 0.12 0.45 -0.34 -0.55 8.40 8.08 1x3uA19 ASP 167 HA 0.21 0.02 0.34 -0.75 4.63 4.45 1x3uA19 ASP 167 HB2 0.06 0.04 -0.19 -0.04 2.71 2.58 1x3uA19 ASP 167 HB3 0.08 -0.07 0.21 -0.04 2.70 2.87 1x3uA19 ILE 168 H 0.06 0.37 -0.25 -0.55 8.25 7.87 1x3uA19 ILE 168 HA -0.03 0.06 0.62 -0.75 4.18 4.07 1x3uA19 ILE 168 HB -0.05 -0.25 0.13 -0.04 1.89 1.69 1x3uA19 ILE 168 HG12 0.04 0.11 -0.06 -0.04 1.49 1.55 1x3uA19 ILE 168 HG13 -0.00 0.25 -0.09 -0.04 1.21 1.33 1x3uA19 ILE 168 HG23 0.05 0.05 -0.13 -0.04 0.93 0.86 1x3uA19 ILE 168 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.59 1x3uA19 SER 169 H -0.10 0.11 0.11 -0.55 8.46 8.04 1x3uA19 SER 169 HA -0.21 0.17 0.42 -0.75 4.49 4.12 1x3uA19 SER 169 HB2 -0.10 -0.26 0.02 -0.04 3.95 3.56 1x3uA19 SER 169 HB3 -0.11 0.09 0.14 -0.04 3.93 4.00 1x3uA19 PRO 170 HA -0.08 0.22 0.61 -0.51 4.44 4.68 1x3uA19 PRO 170 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.19 1x3uA19 PRO 170 HB3 -0.06 0.09 0.08 -0.04 2.02 2.08 1x3uA19 PRO 170 HG2 -0.06 0.03 0.13 -0.04 2.03 2.08 1x3uA19 PRO 170 HG3 -0.08 0.11 0.10 -0.04 2.03 2.13 1x3uA19 PRO 170 HD2 -0.10 0.06 0.26 -0.04 3.68 3.85 1x3uA19 PRO 170 HD3 -0.16 0.25 0.24 -0.04 3.65 3.93 1x3uA19 ARG 171 H -0.08 0.23 0.07 -0.55 8.46 8.13 1x3uA19 ARG 171 HA -0.05 0.13 0.41 -0.75 4.34 4.08 1x3uA19 ARG 171 HB2 -0.05 0.01 0.13 -0.04 1.90 1.94 1x3uA19 ARG 171 HB3 -0.05 0.06 -0.06 -0.04 1.80 1.71 1x3uA19 ARG 171 HG2 -0.03 0.00 0.09 -0.04 1.67 1.69 1x3uA19 ARG 171 HG3 -0.03 0.03 0.04 -0.04 1.67 1.66 1x3uA19 ARG 171 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1x3uA19 ARG 171 HD3 -0.02 0.04 0.00 -0.04 3.22 3.21 1x3uA19 THR 172 H -0.13 0.00 -0.86 -0.55 8.28 6.75 1x3uA19 THR 172 HA -0.18 0.14 0.44 -0.75 4.39 4.02 1x3uA19 THR 172 HB -0.21 0.31 -0.04 -0.04 4.32 4.34 1x3uA19 THR 172 HG23 -0.62 0.02 -0.13 -0.04 1.22 0.44 1x3uA19 VAL 173 H -0.18 0.31 -0.16 -0.55 8.24 7.66 1x3uA19 VAL 173 HA -0.16 -0.01 0.45 -0.75 4.13 3.65 1x3uA19 VAL 173 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 1x3uA19 VAL 173 HG13 -0.07 0.06 0.05 -0.04 0.97 0.97 1x3uA19 VAL 173 HG23 -0.04 0.02 0.06 -0.04 0.95 0.94 1x3uA19 GLU 174 H -0.08 0.28 -0.52 -0.55 8.60 7.73 1x3uA19 GLU 174 HA -0.01 0.02 0.33 -0.75 4.29 3.87 1x3uA19 GLU 174 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1x3uA19 GLU 174 HB3 -0.02 0.05 -0.05 -0.04 1.99 1.93 1x3uA19 GLU 174 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1x3uA19 GLU 174 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1x3uA19 VAL 175 H -0.05 0.22 -0.53 -0.55 8.24 7.33 1x3uA19 VAL 175 HA 0.03 0.09 0.48 -0.75 4.13 3.98 1x3uA19 VAL 175 HB 0.16 0.03 0.15 -0.04 2.12 2.42 1x3uA19 VAL 175 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.95 1x3uA19 VAL 175 HG23 -0.01 -0.03 0.11 -0.04 0.95 0.97 1x3uA19 HIS 176 H 0.09 0.80 0.14 -0.55 8.41 8.89 1x3uA19 HIS 176 HA -0.01 0.03 0.35 -0.75 4.63 4.25 1x3uA19 HIS 176 HB2 -0.00 -0.08 0.20 -0.04 3.26 3.34 1x3uA19 HIS 176 HB3 -0.00 -0.05 -0.01 -0.04 3.20 3.09 1x3uA19 HIS 176 HD2 0.00 0.07 -0.01 -0.04 6.97 6.98 1x3uA19 HIS 176 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 1x3uA19 ARG 177 H 0.09 0.44 0.09 -0.55 8.46 8.52 1x3uA19 ARG 177 HA 0.03 -0.05 0.31 -0.75 4.34 3.88 1x3uA19 ARG 177 HB2 0.02 -0.05 0.10 -0.04 1.90 1.92 1x3uA19 ARG 177 HB3 0.01 0.09 0.09 -0.04 1.80 1.96 1x3uA19 ARG 177 HG2 0.01 -0.03 -0.27 -0.04 1.67 1.33 1x3uA19 ARG 177 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.58 1x3uA19 ARG 177 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1x3uA19 ARG 177 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 1x3uA19 ALA 178 H 0.02 0.40 -0.33 -0.55 8.40 7.95 1x3uA19 ALA 178 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 1x3uA19 ALA 178 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1x3uA19 ASN 179 H 0.03 0.44 -0.57 -0.55 8.53 7.89 1x3uA19 ASN 179 HA 0.01 0.08 0.63 -0.75 4.76 4.72 1x3uA19 ASN 179 HB2 0.03 0.28 0.24 -0.04 2.88 3.39 1x3uA19 ASN 179 HB3 -0.01 -0.11 -0.00 -0.04 2.79 2.63 1x3uA19 ASN 179 HD21 0.04 0.07 -0.09 -0.04 7.03 7.01 1x3uA19 ASN 179 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1x3uA19 VAL 180 H 0.01 0.81 0.12 -0.55 8.24 8.63 1x3uA19 VAL 180 HA -0.03 0.06 0.48 -0.75 4.13 3.89 1x3uA19 VAL 180 HB -0.05 -0.03 0.05 -0.04 2.12 2.04 1x3uA19 VAL 180 HG13 -0.00 -0.04 -0.29 -0.04 0.97 0.59 1x3uA19 VAL 180 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 1x3uA19 MET 181 H -0.00 1.02 0.07 -0.55 8.47 9.00 1x3uA19 MET 181 HA -0.02 -0.06 0.22 -0.75 4.52 3.91 1x3uA19 MET 181 HB2 0.00 0.17 0.02 -0.04 2.15 2.30 1x3uA19 MET 181 HB3 0.01 0.05 -0.22 -0.04 2.03 1.83 1x3uA19 MET 181 HG2 -0.01 -0.07 -0.08 -0.04 2.63 2.43 1x3uA19 MET 181 HG3 0.00 -0.02 -0.15 -0.04 2.56 2.36 1x3uA19 MET 181 HE3 0.02 -0.03 -0.44 -0.04 2.10 1.61 1x3uA19 ALA 182 H -0.00 0.17 -0.75 -0.55 8.40 7.28 1x3uA19 ALA 182 HA 0.01 0.20 0.67 -0.75 4.34 4.46 1x3uA19 ALA 182 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1x3uA19 LYS 183 H -0.01 0.75 0.08 -0.55 8.42 8.68 1x3uA19 LYS 183 HA -0.01 0.09 0.52 -0.75 4.32 4.16 1x3uA19 LYS 183 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 1x3uA19 LYS 183 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 1x3uA19 LYS 183 HG2 -0.03 -0.06 0.09 -0.04 1.46 1.42 1x3uA19 LYS 183 HG3 -0.03 -0.03 -0.18 -0.04 1.46 1.17 1x3uA19 LYS 183 HD2 -0.02 0.04 -0.25 -0.04 1.69 1.42 1x3uA19 LYS 183 HD3 -0.03 -0.21 -0.46 -0.04 1.68 0.94 1x3uA19 LYS 183 HE2 -0.03 0.08 -0.08 -0.04 2.99 2.92 1x3uA19 LYS 183 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1x3uA19 MET 184 H -0.03 0.60 -0.19 -0.55 8.47 8.30 1x3uA19 MET 184 HA -0.05 0.10 0.41 -0.75 4.52 4.22 1x3uA19 MET 184 HB2 -0.10 -0.06 0.00 -0.04 2.15 1.95 1x3uA19 MET 184 HB3 -0.07 -0.06 0.07 -0.04 2.03 1.93 1x3uA19 MET 184 HG2 -0.08 -0.14 -0.25 -0.04 2.63 2.13 1x3uA19 MET 184 HG3 -0.05 -0.09 -0.26 -0.04 2.56 2.12 1x3uA19 MET 184 HE3 -0.17 -0.01 -0.11 -0.04 2.10 1.77 1x3uA19 LYS 185 H -0.02 0.27 -0.98 -0.55 8.42 7.14 1x3uA19 LYS 185 HA 0.01 0.15 0.08 -0.75 4.32 3.81 1x3uA19 LYS 185 HB2 -0.05 0.22 0.03 -0.04 1.87 2.03 1x3uA19 LYS 185 HB3 0.00 -0.23 -0.10 -0.04 1.79 1.42 1x3uA19 LYS 185 HG2 -0.00 -0.25 -0.11 -0.04 1.46 1.06 1x3uA19 LYS 185 HG3 -0.01 0.16 -0.28 -0.04 1.46 1.30 1x3uA19 LYS 185 HD2 -0.04 0.17 -0.56 -0.04 1.69 1.22 1x3uA19 LYS 185 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.40 1x3uA19 LYS 185 HE2 -0.02 0.21 -0.03 -0.04 2.99 3.12 1x3uA19 LYS 185 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 1x3uA19 ALA 186 H -0.02 0.07 -0.46 -0.55 8.40 7.45 1x3uA19 ALA 186 HA 0.02 0.03 0.47 -0.75 4.34 4.09 1x3uA19 ALA 186 HB3 -0.02 -0.04 -0.01 -0.04 1.41 1.31 1x3uA19 LYS 187 H 0.25 -0.05 0.09 -0.55 8.42 8.17 1x3uA19 LYS 187 HA 0.05 0.29 0.86 -0.75 4.32 4.76 1x3uA19 LYS 187 HB2 -0.27 -0.15 0.16 -0.04 1.87 1.56 1x3uA19 LYS 187 HB3 -0.06 -0.01 0.04 -0.04 1.79 1.72 1x3uA19 LYS 187 HG2 0.13 0.07 -0.30 -0.04 1.46 1.32 1x3uA19 LYS 187 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 1x3uA19 LYS 187 HD2 0.02 -0.10 0.05 -0.04 1.69 1.63 1x3uA19 LYS 187 HD3 0.06 0.25 0.17 -0.04 1.68 2.13 1x3uA19 LYS 187 HE2 0.18 0.17 0.05 -0.04 2.99 3.35 1x3uA19 LYS 187 HE3 0.06 -0.10 0.02 -0.04 2.99 2.93 1x3uA19 SER 188 H 0.03 0.05 0.22 -0.55 8.46 8.21 1x3uA19 SER 188 HA 0.02 0.31 0.93 -0.75 4.49 5.00 1x3uA19 SER 188 HB2 0.01 0.00 0.15 -0.04 3.95 4.08 1x3uA19 SER 188 HB3 -0.01 0.10 0.01 -0.04 3.93 3.99 1x3uA19 LEU 189 H 0.02 0.20 0.15 -0.55 8.37 8.19 1x3uA19 LEU 189 HA 0.02 0.05 0.36 -0.75 4.35 4.02 1x3uA19 LEU 189 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 1x3uA19 LEU 189 HB3 0.02 0.10 -0.02 -0.04 1.64 1.69 1x3uA19 LEU 189 HG 0.01 0.05 0.03 -0.04 1.64 1.69 1x3uA19 LEU 189 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1x3uA19 LEU 189 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1x3uA19 PRO 190 HA 0.03 0.14 0.31 -0.51 4.44 4.40 1x3uA19 PRO 190 HB2 0.04 0.01 -0.05 -0.04 2.28 2.24 1x3uA19 PRO 190 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 1x3uA19 PRO 190 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1x3uA19 PRO 190 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 1x3uA19 PRO 190 HD2 0.02 -0.06 -0.08 -0.04 3.68 3.52 1x3uA19 PRO 190 HD3 0.02 0.13 0.15 -0.04 3.65 3.90 1x3uA19 HIS 191 H 0.12 0.12 -0.53 -0.55 8.41 7.56 1x3uA19 HIS 191 HA -0.02 0.08 0.38 -0.75 4.63 4.31 1x3uA19 HIS 191 HB2 -0.02 -0.20 0.23 -0.04 3.26 3.24 1x3uA19 HIS 191 HB3 -0.05 -0.03 0.20 -0.04 3.20 3.28 1x3uA19 HIS 191 HD2 -0.02 0.02 0.03 -0.04 6.97 6.96 1x3uA19 HIS 191 HE1 -1.27 -0.06 0.10 -0.04 7.75 6.48 1x3uA19 LEU 192 H 0.04 0.35 -0.00 -0.55 8.37 8.21 1x3uA19 LEU 192 HA -0.14 0.06 0.31 -0.75 4.35 3.82 1x3uA19 LEU 192 HB2 -0.02 0.09 0.17 -0.04 1.64 1.83 1x3uA19 LEU 192 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.47 1x3uA19 LEU 192 HG -0.09 0.03 -0.05 -0.04 1.64 1.49 1x3uA19 LEU 192 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1x3uA19 LEU 192 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1x3uA19 VAL 193 H -0.01 0.43 -0.05 -0.55 8.24 8.06 1x3uA19 VAL 193 HA 0.00 0.04 0.32 -0.75 4.13 3.74 1x3uA19 VAL 193 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1x3uA19 VAL 193 HG13 0.02 0.04 0.01 -0.04 0.97 1.01 1x3uA19 VAL 193 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 1x3uA19 ARG 194 H 0.01 0.52 -0.44 -0.55 8.46 7.99 1x3uA19 ARG 194 HA 0.01 -0.01 0.49 -0.75 4.34 4.09 1x3uA19 ARG 194 HB2 0.04 0.14 0.27 -0.04 1.90 2.31 1x3uA19 ARG 194 HB3 0.03 -0.10 0.05 -0.04 1.80 1.74 1x3uA19 ARG 194 HG2 0.03 -0.02 0.09 -0.04 1.67 1.73 1x3uA19 ARG 194 HG3 0.05 -0.13 -0.03 -0.04 1.67 1.52 1x3uA19 ARG 194 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 1x3uA19 ARG 194 HD3 0.03 -0.03 0.06 -0.04 3.22 3.23 1x3uA19 MET 195 H -0.08 0.76 0.01 -0.55 8.47 8.61 1x3uA19 MET 195 HA -0.08 -0.02 0.43 -0.75 4.52 4.09 1x3uA19 MET 195 HB2 -0.19 0.08 0.18 -0.04 2.15 2.18 1x3uA19 MET 195 HB3 -0.17 -0.10 0.04 -0.04 2.03 1.76 1x3uA19 MET 195 HG2 -0.27 -0.05 0.01 -0.04 2.63 2.29 1x3uA19 MET 195 HG3 -0.52 0.06 -0.14 -0.04 2.56 1.92 1x3uA19 MET 195 HE3 -0.59 0.01 -0.19 -0.04 2.10 1.29 1x3uA19 ALA 196 H -0.03 0.41 -0.58 -0.55 8.40 7.65 1x3uA19 ALA 196 HA 0.05 -0.04 0.50 -0.75 4.34 4.10 1x3uA19 ALA 196 HB3 0.06 0.09 0.06 -0.04 1.41 1.58 1x3uA19 LEU 197 H 0.04 0.72 0.06 -0.55 8.37 8.65 1x3uA19 LEU 197 HA 0.05 -0.01 0.15 -0.75 4.35 3.79 1x3uA19 LEU 197 HB2 0.02 0.01 -0.06 -0.04 1.64 1.58 1x3uA19 LEU 197 HB3 0.03 -0.01 0.01 -0.04 1.64 1.62 1x3uA19 LEU 197 HG 0.03 0.15 0.18 -0.04 1.64 1.95 1x3uA19 LEU 197 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1x3uA19 LEU 197 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1x3uA19 ALA 198 H 0.02 0.58 -0.18 -0.55 8.40 8.28 1x3uA19 ALA 198 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 1x3uA19 ALA 198 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 1x3uA19 GLY 199 H 0.04 0.11 -1.09 -0.55 8.43 6.95 1x3uA19 GLY 199 HA2 0.03 0.00 0.68 -0.51 4.01 4.21 1x3uA19 GLY 199 HA3 0.06 -0.06 0.32 -0.51 4.01 3.82 1x3uA19 GLY 200 H 0.17 0.06 0.23 -0.55 8.43 8.34 1x3uA19 GLY 200 HA2 0.01 0.19 0.63 -0.51 4.01 4.34 1x3uA19 GLY 200 HA3 0.01 -0.05 0.32 -0.51 4.01 3.78 1x3uA19 PHE 201 H 0.24 0.73 0.15 -0.55 8.34 8.91 1x3uA19 PHE 201 HA -0.01 0.19 0.68 -0.75 4.62 4.73 1x3uA19 PHE 201 HB2 -0.01 -0.07 0.17 -0.04 3.15 3.20 1x3uA19 PHE 201 HB3 -0.01 -0.01 0.12 -0.04 3.06 3.13 1x3uA19 PHE 201 HD2 -0.01 -0.05 -0.06 -0.04 7.28 7.12 1x3uA19 PHE 201 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 1x3uA19 PHE 201 HZ -0.01 -0.00 -0.15 -0.04 7.32 7.13 1x3uA19 GLY 202 H 0.01 0.27 -0.65 -0.55 8.43 7.52 1x3uA19 GLY 202 HA2 0.05 0.20 0.85 -0.51 4.01 4.60 1x3uA19 GLY 202 HA3 0.03 0.01 0.16 -0.51 4.01 3.70 1x3uA19 PRO 203 HA -0.00 -0.04 0.31 -0.51 4.44 4.20 1x3uA19 PRO 203 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1x3uA19 PRO 203 HB3 0.01 -0.01 0.06 -0.04 2.02 2.05 1x3uA19 PRO 203 HG2 0.02 0.03 -0.05 -0.04 2.03 2.00 1x3uA19 PRO 203 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 1x3uA19 PRO 203 HD2 0.03 0.10 0.11 -0.04 3.68 3.88 1x3uA19 PRO 203 HD3 0.05 0.21 0.12 -0.04 3.65 3.99 1x3uA19 SER 204 H -0.01 0.03 0.08 -0.55 8.46 8.01 1x3uA19 SER 204 HA -0.01 0.17 0.26 -0.75 4.49 4.16 1x3uA19 SER 204 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1x3uA19 SER 204 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95