============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 5 0.840 10.863 -4.973 -1.207 -99.200 -91.000 HIS 17 0.900 -13.558 13.518 -2.046 -99.200 -91.000 PHE 18 1.000 -11.905 6.309 -3.920 -99.200 -91.000 TYR 22 0.840 -20.093 1.565 -9.172 -99.200 -91.000 TYR 26 0.840 -15.386 -1.435 -7.639 -99.200 -91.000 TYR 27 0.840 -11.164 2.331 0.656 -99.200 -91.000 HIS 32 0.900 -10.105 -8.949 4.541 -99.200 -91.000 TYR 34 0.840 -10.136 -2.200 -2.271 -99.200 -91.000 TYR 39 0.840 5.277 -8.389 2.096 -99.200 -91.000 TYR 40 0.840 8.127 -0.333 5.942 -99.200 -91.000 TYR 46 0.840 14.592 1.727 -0.956 -99.200 -91.000 PHE 52 1.000 9.438 4.550 1.360 -99.200 -91.000 HIS 54 0.900 6.813 3.506 -9.295 -99.200 -91.000 HIS 64 0.900 -3.199 -8.227 -1.461 -99.200 -91.000 PHE 75 1.000 -6.839 -7.102 -6.677 -99.200 -91.000 TYR 95 0.840 10.402 9.289 4.592 -99.200 -91.000 TYR 102 0.840 18.304 8.614 10.638 -99.200 -91.000 TYR 103 0.840 16.092 14.669 9.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwzA20 GLY 124 H -0.03 0.05 0.11 -0.55 8.43 8.01 1dwzA20 GLY 124 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.63 1dwzA20 GLY 124 HA3 0.01 -0.00 0.15 -0.51 4.01 3.66 1dwzA20 LEU 125 H -0.02 0.13 -0.01 -0.55 8.37 7.92 1dwzA20 LEU 125 HA 0.07 0.14 0.55 -0.75 4.35 4.36 1dwzA20 LEU 125 HB2 -0.27 -0.01 0.14 -0.04 1.64 1.46 1dwzA20 LEU 125 HB3 -0.21 0.03 0.07 -0.04 1.64 1.49 1dwzA20 LEU 125 HG -0.04 0.04 0.03 -0.04 1.64 1.64 1dwzA20 LEU 125 HD13 -0.40 0.00 0.02 -0.04 0.93 0.52 1dwzA20 LEU 125 HD23 -0.15 -0.03 0.04 -0.04 0.89 0.71 1dwzA20 GLY 126 H 0.09 0.56 -0.37 -0.55 8.43 8.16 1dwzA20 GLY 126 HA2 0.07 -0.01 0.20 -0.51 4.01 3.75 1dwzA20 GLY 126 HA3 0.05 0.05 0.24 -0.51 4.01 3.84 1dwzA20 GLY 127 H 0.12 0.05 -0.07 -0.55 8.43 7.98 1dwzA20 GLY 127 HA2 0.05 0.01 0.50 -0.51 4.01 4.06 1dwzA20 GLY 127 HA3 0.13 0.10 0.28 -0.51 4.01 4.02 1dwzA20 TYR 128 H 0.45 0.33 0.12 -0.55 8.29 8.64 1dwzA20 TYR 128 HA 0.03 0.07 0.60 -0.75 4.56 4.50 1dwzA20 TYR 128 HB2 0.32 -0.01 0.04 -0.04 3.06 3.36 1dwzA20 TYR 128 HB3 0.20 0.02 -0.22 -0.04 2.98 2.93 1dwzA20 TYR 128 HD2 0.10 0.05 -0.28 -0.04 7.15 6.98 1dwzA20 TYR 128 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.66 1dwzA20 MET 129 H -0.04 0.57 0.37 -0.55 8.47 8.82 1dwzA20 MET 129 HA -0.06 0.06 0.56 -0.75 4.52 4.33 1dwzA20 MET 129 HB2 -0.40 -0.01 0.17 -0.04 2.15 1.87 1dwzA20 MET 129 HB3 -0.23 -0.01 0.02 -0.04 2.03 1.77 1dwzA20 MET 129 HG2 -0.09 0.09 0.11 -0.04 2.63 2.70 1dwzA20 MET 129 HG3 -0.14 -0.08 0.11 -0.04 2.56 2.41 1dwzA20 MET 129 HE3 -0.06 -0.02 -0.00 -0.04 2.10 1.98 1dwzA20 LEU 130 H -0.13 0.26 0.20 -0.55 8.37 8.16 1dwzA20 LEU 130 HA -0.13 0.12 0.81 -0.75 4.35 4.41 1dwzA20 LEU 130 HB2 -1.40 -0.05 0.02 -0.04 1.64 0.17 1dwzA20 LEU 130 HB3 -0.37 -0.01 0.14 -0.04 1.64 1.37 1dwzA20 LEU 130 HG -0.17 0.24 -0.25 -0.04 1.64 1.42 1dwzA20 LEU 130 HD13 -0.32 -0.04 -0.28 -0.04 0.93 0.26 1dwzA20 LEU 130 HD23 -0.24 -0.02 -0.08 -0.04 0.89 0.51 1dwzA20 GLY 131 H 0.12 0.21 0.15 -0.55 8.43 8.36 1dwzA20 GLY 131 HA2 0.17 -0.01 0.35 -0.51 4.01 4.00 1dwzA20 GLY 131 HA3 0.06 0.12 0.64 -0.51 4.01 4.33 1dwzA20 SER 132 H 0.06 0.06 0.12 -0.55 8.46 8.15 1dwzA20 SER 132 HA 0.02 0.02 0.40 -0.75 4.49 4.18 1dwzA20 SER 132 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1dwzA20 SER 132 HB3 0.03 0.03 0.14 -0.04 3.93 4.08 1dwzA20 ALA 133 H 0.03 0.03 0.16 -0.55 8.40 8.07 1dwzA20 ALA 133 HA 0.03 0.21 0.62 -0.75 4.34 4.45 1dwzA20 ALA 133 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1dwzA20 MET 134 H 0.03 0.61 0.34 -0.55 8.47 8.90 1dwzA20 MET 134 HA 0.02 0.09 0.74 -0.75 4.52 4.61 1dwzA20 MET 134 HB2 0.03 0.17 0.05 -0.04 2.15 2.36 1dwzA20 MET 134 HB3 0.02 -0.17 0.16 -0.04 2.03 2.00 1dwzA20 MET 134 HG2 0.02 0.12 -0.13 -0.04 2.63 2.59 1dwzA20 MET 134 HG3 0.00 -0.10 -0.07 -0.04 2.56 2.35 1dwzA20 MET 134 HE3 -0.03 -0.04 -0.00 -0.04 2.10 1.99 1dwzA20 SER 135 H 0.03 0.09 0.14 -0.55 8.46 8.18 1dwzA20 SER 135 HA 0.05 0.11 0.62 -0.75 4.49 4.51 1dwzA20 SER 135 HB2 0.04 -0.00 0.02 -0.04 3.95 3.97 1dwzA20 SER 135 HB3 0.05 -0.03 -0.08 -0.04 3.93 3.84 1dwzA20 ARG 136 H 0.08 0.13 -0.03 -0.55 8.46 8.08 1dwzA20 ARG 136 HA 0.17 0.24 0.68 -0.75 4.34 4.68 1dwzA20 ARG 136 HB2 0.06 -0.06 0.13 -0.04 1.90 1.99 1dwzA20 ARG 136 HB3 0.09 0.01 0.05 -0.04 1.80 1.90 1dwzA20 ARG 136 HG2 0.14 0.11 0.01 -0.04 1.67 1.89 1dwzA20 ARG 136 HG3 0.08 -0.01 -0.20 -0.04 1.67 1.50 1dwzA20 ARG 136 HD2 0.04 -0.10 -0.08 -0.04 3.22 3.04 1dwzA20 ARG 136 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1dwzA20 PRO 137 HA 0.10 0.02 0.30 -0.51 4.44 4.34 1dwzA20 PRO 137 HB2 0.01 0.03 -0.18 -0.04 2.28 2.10 1dwzA20 PRO 137 HB3 0.04 0.02 -0.02 -0.04 2.02 2.01 1dwzA20 PRO 137 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1dwzA20 PRO 137 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 1dwzA20 PRO 137 HD2 0.14 0.15 0.05 -0.04 3.68 3.99 1dwzA20 PRO 137 HD3 0.08 0.13 -0.28 -0.04 3.65 3.53 1dwzA20 LEU 138 H 0.11 0.11 0.11 -0.55 8.37 8.15 1dwzA20 LEU 138 HA 0.29 0.10 0.71 -0.75 4.35 4.68 1dwzA20 LEU 138 HB2 0.15 -0.00 0.17 -0.04 1.64 1.92 1dwzA20 LEU 138 HB3 0.11 -0.03 0.15 -0.04 1.64 1.83 1dwzA20 LEU 138 HG 0.33 0.03 0.05 -0.04 1.64 2.01 1dwzA20 LEU 138 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 1dwzA20 LEU 138 HD23 0.29 -0.01 0.04 -0.04 0.89 1.17 1dwzA20 ILE 139 H -0.30 0.23 0.13 -0.55 8.25 7.76 1dwzA20 ILE 139 HA -0.17 0.10 0.57 -0.75 4.18 3.92 1dwzA20 ILE 139 HB -0.73 -0.01 0.04 -0.04 1.89 1.14 1dwzA20 ILE 139 HG12 -0.16 -0.03 -0.17 -0.04 1.49 1.09 1dwzA20 ILE 139 HG13 -0.29 0.22 -0.02 -0.04 1.21 1.08 1dwzA20 ILE 139 HG23 -0.41 0.06 0.06 -0.04 0.93 0.60 1dwzA20 ILE 139 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.52 1dwzA20 HIS 140 H -0.20 0.17 0.13 -0.55 8.41 7.96 1dwzA20 HIS 140 HA -0.10 0.12 0.82 -0.75 4.63 4.72 1dwzA20 HIS 140 HB2 -0.09 0.06 0.02 -0.04 3.26 3.21 1dwzA20 HIS 140 HB3 -0.12 0.04 -0.01 -0.04 3.20 3.06 1dwzA20 HIS 140 HD2 0.03 0.09 0.02 -0.04 6.97 7.06 1dwzA20 HIS 140 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 1dwzA20 PHE 141 H -0.45 -0.02 0.11 -0.55 8.34 7.42 1dwzA20 PHE 141 HA -0.15 0.25 0.80 -0.75 4.62 4.77 1dwzA20 PHE 141 HB2 -0.15 -0.11 0.06 -0.04 3.15 2.91 1dwzA20 PHE 141 HB3 -0.11 -0.01 -0.01 -0.04 3.06 2.88 1dwzA20 PHE 141 HD2 -0.10 -0.01 -0.13 -0.04 7.28 7.00 1dwzA20 PHE 141 HE2 -0.22 0.03 -0.08 -0.04 7.38 7.07 1dwzA20 PHE 141 HZ -0.49 0.05 -0.05 -0.04 7.32 6.78 1dwzA20 GLY 142 H -0.28 0.00 0.13 -0.55 8.43 7.74 1dwzA20 GLY 142 HA2 -0.06 0.25 0.76 -0.51 4.01 4.45 1dwzA20 GLY 142 HA3 -0.16 0.06 0.31 -0.51 4.01 3.71 1dwzA20 SER 143 H 0.01 0.11 -0.03 -0.55 8.46 8.00 1dwzA20 SER 143 HA 0.02 0.22 0.89 -0.75 4.49 4.88 1dwzA20 SER 143 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1dwzA20 SER 143 HB3 0.04 -0.07 0.01 -0.04 3.93 3.87 1dwzA20 ASP 144 H 0.05 0.33 0.16 -0.55 8.40 8.39 1dwzA20 ASP 144 HA 0.05 0.08 0.29 -0.75 4.63 4.29 1dwzA20 ASP 144 HB2 0.07 0.06 -0.03 -0.04 2.71 2.78 1dwzA20 ASP 144 HB3 0.05 0.07 0.10 -0.04 2.70 2.89 1dwzA20 TYR 145 H 0.14 0.05 -0.43 -0.55 8.29 7.50 1dwzA20 TYR 145 HA 0.03 0.16 0.54 -0.75 4.56 4.54 1dwzA20 TYR 145 HB2 0.00 0.02 0.06 -0.04 3.06 3.10 1dwzA20 TYR 145 HB3 -0.04 -0.00 0.00 -0.04 2.98 2.90 1dwzA20 TYR 145 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.02 1dwzA20 TYR 145 HE2 0.14 0.02 -0.03 -0.04 6.85 6.94 1dwzA20 GLU 146 H -0.04 0.27 -0.09 -0.55 8.60 8.19 1dwzA20 GLU 146 HA -0.29 0.08 0.40 -0.75 4.29 3.72 1dwzA20 GLU 146 HB2 -0.39 0.05 0.12 -0.04 2.09 1.83 1dwzA20 GLU 146 HB3 -1.63 0.06 -0.04 -0.04 1.99 0.34 1dwzA20 GLU 146 HG2 -0.39 0.03 -0.01 -0.04 2.34 1.93 1dwzA20 GLU 146 HG3 -0.15 -0.07 -0.01 -0.04 2.34 2.07 1dwzA20 ASP 147 H -0.10 0.21 -0.25 -0.55 8.40 7.71 1dwzA20 ASP 147 HA 0.10 0.10 0.41 -0.75 4.63 4.48 1dwzA20 ASP 147 HB2 0.09 -0.07 0.05 -0.04 2.71 2.74 1dwzA20 ASP 147 HB3 0.04 0.14 0.14 -0.04 2.70 2.98 1dwzA20 ARG 148 H -0.04 0.40 -0.18 -0.55 8.46 8.09 1dwzA20 ARG 148 HA -0.01 0.03 0.48 -0.75 4.34 4.09 1dwzA20 ARG 148 HB2 -0.12 0.10 0.19 -0.04 1.90 2.02 1dwzA20 ARG 148 HB3 -0.13 0.02 -0.04 -0.04 1.80 1.61 1dwzA20 ARG 148 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 1dwzA20 ARG 148 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1dwzA20 ARG 148 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.06 1dwzA20 ARG 148 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 1dwzA20 TYR 149 H -0.08 0.50 -0.16 -0.55 8.29 8.00 1dwzA20 TYR 149 HA -0.11 0.03 0.29 -0.75 4.56 4.01 1dwzA20 TYR 149 HB2 -0.29 0.09 0.10 -0.04 3.06 2.92 1dwzA20 TYR 149 HB3 -0.14 0.02 0.04 -0.04 2.98 2.86 1dwzA20 TYR 149 HD2 -0.13 0.04 -0.10 -0.04 7.15 6.92 1dwzA20 TYR 149 HE2 0.19 -0.02 -0.03 -0.04 6.85 6.95 1dwzA20 TYR 150 H 0.12 0.62 -0.25 -0.55 8.29 8.24 1dwzA20 TYR 150 HA 0.31 0.03 0.37 -0.75 4.56 4.53 1dwzA20 TYR 150 HB2 -0.03 -0.03 0.10 -0.04 3.06 3.05 1dwzA20 TYR 150 HB3 0.10 0.07 0.20 -0.04 2.98 3.32 1dwzA20 TYR 150 HD2 -0.03 -0.03 -0.00 -0.04 7.15 7.04 1dwzA20 TYR 150 HE2 0.08 0.01 -0.16 -0.04 6.85 6.75 1dwzA20 ARG 151 H 0.15 0.64 0.06 -0.55 8.46 8.76 1dwzA20 ARG 151 HA -0.10 0.02 0.23 -0.75 4.34 3.74 1dwzA20 ARG 151 HB2 0.04 -0.00 0.12 -0.04 1.90 2.02 1dwzA20 ARG 151 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 1dwzA20 ARG 151 HG2 0.08 -0.01 0.05 -0.04 1.67 1.75 1dwzA20 ARG 151 HG3 0.19 0.11 0.12 -0.04 1.67 2.05 1dwzA20 ARG 151 HD2 0.12 -0.03 0.00 -0.04 3.22 3.26 1dwzA20 ARG 151 HD3 0.07 -0.04 -0.06 -0.04 3.22 3.16 1dwzA20 GLU 152 H -0.01 0.68 -0.08 -0.55 8.60 8.63 1dwzA20 GLU 152 HA -0.05 0.09 0.68 -0.75 4.29 4.26 1dwzA20 GLU 152 HB2 -0.10 0.08 0.01 -0.04 2.09 2.04 1dwzA20 GLU 152 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 1dwzA20 GLU 152 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.20 1dwzA20 GLU 152 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 1dwzA20 ASN 153 H -0.03 0.39 -0.34 -0.55 8.53 8.00 1dwzA20 ASN 153 HA -0.12 0.12 0.80 -0.75 4.76 4.80 1dwzA20 ASN 153 HB2 -0.02 0.19 0.16 -0.04 2.88 3.18 1dwzA20 ASN 153 HB3 -0.16 -0.09 0.18 -0.04 2.79 2.68 1dwzA20 ASN 153 HD21 -0.19 0.54 0.14 -0.04 7.03 7.48 1dwzA20 ASN 153 HD22 -0.36 -0.11 -0.10 -0.04 7.74 7.13 1dwzA20 MET 154 H -0.09 0.21 -0.21 -0.55 8.47 7.84 1dwzA20 MET 154 HA -0.08 0.09 0.32 -0.75 4.52 4.09 1dwzA20 MET 154 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.06 1dwzA20 MET 154 HB3 -0.07 -0.01 0.00 -0.04 2.03 1.91 1dwzA20 MET 154 HG2 -0.18 0.11 0.10 -0.04 2.63 2.62 1dwzA20 MET 154 HG3 -0.08 0.12 0.12 -0.04 2.56 2.68 1dwzA20 MET 154 HE3 -0.71 -0.01 -0.13 -0.04 2.10 1.20 1dwzA20 HIS 155 H -0.01 0.07 -0.28 -0.55 8.41 7.64 1dwzA20 HIS 155 HA -0.05 0.15 0.26 -0.75 4.63 4.24 1dwzA20 HIS 155 HB2 -0.07 -0.05 0.04 -0.04 3.26 3.15 1dwzA20 HIS 155 HB3 -0.08 0.02 -0.05 -0.04 3.20 3.05 1dwzA20 HIS 155 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1dwzA20 HIS 155 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1dwzA20 ARG 156 H -0.39 0.47 -0.41 -0.55 8.46 7.58 1dwzA20 ARG 156 HA -0.08 0.05 0.67 -0.75 4.34 4.23 1dwzA20 ARG 156 HB2 -0.46 0.04 0.05 -0.04 1.90 1.48 1dwzA20 ARG 156 HB3 0.02 -0.08 0.05 -0.04 1.80 1.75 1dwzA20 ARG 156 HG2 -0.14 -0.03 -0.01 -0.04 1.67 1.45 1dwzA20 ARG 156 HG3 -0.23 0.15 0.11 -0.04 1.67 1.66 1dwzA20 ARG 156 HD2 -0.11 -0.03 0.06 -0.04 3.22 3.10 1dwzA20 ARG 156 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.18 1dwzA20 TYR 157 H -0.57 0.34 -0.07 -0.55 8.29 7.44 1dwzA20 TYR 157 HA 0.20 0.02 0.58 -0.75 4.56 4.60 1dwzA20 TYR 157 HB2 0.13 0.13 0.06 -0.04 3.06 3.34 1dwzA20 TYR 157 HB3 0.13 -0.07 0.08 -0.04 2.98 3.07 1dwzA20 TYR 157 HD2 0.15 0.01 -0.02 -0.04 7.15 7.26 1dwzA20 TYR 157 HE2 0.16 0.01 -0.03 -0.04 6.85 6.96 1dwzA20 PRO 158 HA -0.02 0.08 0.29 -0.51 4.44 4.28 1dwzA20 PRO 158 HB2 -0.18 0.13 0.04 -0.04 2.28 2.22 1dwzA20 PRO 158 HB3 -1.00 0.03 0.14 -0.04 2.02 1.14 1dwzA20 PRO 158 HG2 -0.10 -0.02 0.02 -0.04 2.03 1.89 1dwzA20 PRO 158 HG3 -0.31 0.04 0.02 -0.04 2.03 1.74 1dwzA20 PRO 158 HD2 0.08 0.01 0.21 -0.04 3.68 3.95 1dwzA20 PRO 158 HD3 -0.05 0.17 0.23 -0.04 3.65 3.95 1dwzA20 ASN 159 H 0.01 0.07 0.19 -0.55 8.53 8.26 1dwzA20 ASN 159 HA 0.04 0.23 0.73 -0.75 4.76 5.01 1dwzA20 ASN 159 HB2 0.05 0.00 0.12 -0.04 2.88 3.01 1dwzA20 ASN 159 HB3 0.01 0.09 -0.00 -0.04 2.79 2.84 1dwzA20 ASN 159 HD21 0.06 -0.00 0.00 -0.04 7.03 7.05 1dwzA20 ASN 159 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 1dwzA20 GLN 160 H 0.02 0.16 0.09 -0.55 8.47 8.18 1dwzA20 GLN 160 HA 0.03 0.23 0.68 -0.75 4.36 4.54 1dwzA20 GLN 160 HB2 0.05 -0.07 -0.05 -0.04 2.15 2.04 1dwzA20 GLN 160 HB3 0.00 0.14 -0.09 -0.04 2.02 2.03 1dwzA20 GLN 160 HG2 0.03 0.13 -0.51 -0.04 2.40 2.01 1dwzA20 GLN 160 HG3 0.04 -0.13 -0.34 -0.04 2.39 1.91 1dwzA20 GLN 160 HE21 -0.00 0.59 -0.01 -0.04 6.97 7.50 1dwzA20 GLN 160 HE22 0.00 -0.08 -0.08 -0.04 7.69 7.50 1dwzA20 VAL 161 H 0.04 0.25 0.07 -0.55 8.24 8.05 1dwzA20 VAL 161 HA 0.12 0.15 0.87 -0.75 4.13 4.51 1dwzA20 VAL 161 HB 0.05 0.02 -0.03 -0.04 2.12 2.12 1dwzA20 VAL 161 HG13 0.00 0.04 -0.22 -0.04 0.97 0.75 1dwzA20 VAL 161 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1dwzA20 TYR 162 H 0.29 0.17 0.13 -0.55 8.29 8.33 1dwzA20 TYR 162 HA 0.20 0.13 0.61 -0.75 4.56 4.75 1dwzA20 TYR 162 HB2 -0.06 -0.05 0.13 -0.04 3.06 3.04 1dwzA20 TYR 162 HB3 0.00 0.01 -0.07 -0.04 2.98 2.87 1dwzA20 TYR 162 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 1dwzA20 TYR 162 HE2 0.05 0.03 -0.04 -0.04 6.85 6.84 1dwzA20 TYR 163 H 0.35 0.48 0.03 -0.55 8.29 8.60 1dwzA20 TYR 163 HA 0.43 0.12 0.68 -0.75 4.56 5.04 1dwzA20 TYR 163 HB2 0.39 -0.02 0.14 -0.04 3.06 3.53 1dwzA20 TYR 163 HB3 0.19 -0.04 -0.26 -0.04 2.98 2.84 1dwzA20 TYR 163 HD2 0.26 0.10 -0.02 -0.04 7.15 7.45 1dwzA20 TYR 163 HE2 0.09 -0.07 -0.10 -0.04 6.85 6.74 1dwzA20 ARG 164 H 0.48 0.30 0.22 -0.55 8.46 8.90 1dwzA20 ARG 164 HA -0.21 0.10 0.63 -0.75 4.34 4.10 1dwzA20 ARG 164 HB2 0.14 0.02 0.06 -0.04 1.90 2.08 1dwzA20 ARG 164 HB3 -0.05 0.06 0.12 -0.04 1.80 1.90 1dwzA20 ARG 164 HG2 -0.28 0.08 0.08 -0.04 1.67 1.51 1dwzA20 ARG 164 HG3 -0.35 -0.08 -0.53 -0.04 1.67 0.67 1dwzA20 ARG 164 HD2 -1.80 -0.05 -0.15 -0.04 3.22 1.18 1dwzA20 ARG 164 HD3 -0.63 0.02 -0.08 -0.04 3.22 2.49 1dwzA20 PRO 165 HA 0.12 0.09 0.33 -0.51 4.44 4.48 1dwzA20 PRO 165 HB2 0.06 -0.10 0.12 -0.04 2.28 2.32 1dwzA20 PRO 165 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1dwzA20 PRO 165 HG2 0.03 0.01 0.02 -0.04 2.03 2.04 1dwzA20 PRO 165 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1dwzA20 PRO 165 HD2 -0.05 0.13 0.21 -0.04 3.68 3.94 1dwzA20 PRO 165 HD3 -0.14 0.16 0.18 -0.04 3.65 3.80 1dwzA20 VAL 166 H 0.08 0.12 0.17 -0.55 8.24 8.06 1dwzA20 VAL 166 HA -0.10 0.14 0.43 -0.75 4.13 3.84 1dwzA20 VAL 166 HB -0.02 -0.00 0.10 -0.04 2.12 2.16 1dwzA20 VAL 166 HG13 0.10 0.01 0.11 -0.04 0.97 1.14 1dwzA20 VAL 166 HG23 0.17 0.01 0.01 -0.04 0.95 1.09 1dwzA20 ASP 167 H 0.07 -0.04 -0.45 -0.55 8.40 7.43 1dwzA20 ASP 167 HA 0.06 0.05 0.39 -0.75 4.63 4.38 1dwzA20 ASP 167 HB2 0.05 0.03 -0.09 -0.04 2.71 2.66 1dwzA20 ASP 167 HB3 0.05 0.01 0.01 -0.04 2.70 2.72 1dwzA20 GLN 168 H 0.05 0.12 0.08 -0.55 8.47 8.17 1dwzA20 GLN 168 HA 0.05 0.01 0.38 -0.75 4.36 4.04 1dwzA20 GLN 168 HB2 0.05 0.08 -0.27 -0.04 2.15 1.96 1dwzA20 GLN 168 HB3 0.03 0.03 -0.04 -0.04 2.02 1.99 1dwzA20 GLN 168 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 1dwzA20 GLN 168 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 1dwzA20 GLN 168 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1dwzA20 GLN 168 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 1dwzA20 TYR 169 H 0.25 0.79 -0.50 -0.55 8.29 8.28 1dwzA20 TYR 169 HA -0.00 0.10 0.63 -0.75 4.56 4.53 1dwzA20 TYR 169 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.99 1dwzA20 TYR 169 HB3 0.00 -0.00 -0.26 -0.04 2.98 2.68 1dwzA20 TYR 169 HD2 0.04 0.10 -0.04 -0.04 7.15 7.20 1dwzA20 TYR 169 HE2 0.13 0.09 -0.01 -0.04 6.85 7.03 1dwzA20 SER 170 H -0.01 0.09 -0.14 -0.55 8.46 7.86 1dwzA20 SER 170 HA -0.20 0.10 0.70 -0.75 4.49 4.34 1dwzA20 SER 170 HB2 -0.11 -0.04 0.10 -0.04 3.95 3.87 1dwzA20 SER 170 HB3 -0.07 0.13 0.14 -0.04 3.93 4.08 1dwzA20 ASN 171 H -0.37 0.44 0.37 -0.55 8.53 8.41 1dwzA20 ASN 171 HA -0.13 0.08 0.53 -0.75 4.76 4.48 1dwzA20 ASN 171 HB2 -0.27 0.13 -0.17 -0.04 2.88 2.53 1dwzA20 ASN 171 HB3 -0.05 -0.31 -0.03 -0.04 2.79 2.36 1dwzA20 ASN 171 HD21 -0.15 0.24 -0.44 -0.04 7.03 6.64 1dwzA20 ASN 171 HD22 0.11 0.02 -0.25 -0.04 7.74 7.57 1dwzA20 GLN 172 H -0.09 -0.01 0.18 -0.55 8.47 8.00 1dwzA20 GLN 172 HA -0.04 0.28 0.85 -0.75 4.36 4.69 1dwzA20 GLN 172 HB2 -0.27 0.06 0.02 -0.04 2.15 1.92 1dwzA20 GLN 172 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.98 1dwzA20 GLN 172 HG2 -0.13 0.01 0.17 -0.04 2.40 2.40 1dwzA20 GLN 172 HG3 -0.27 0.06 0.05 -0.04 2.39 2.19 1dwzA20 GLN 172 HE21 0.06 -0.14 -0.14 -0.04 6.97 6.71 1dwzA20 GLN 172 HE22 0.02 0.04 -0.04 -0.04 7.69 7.66 1dwzA20 ASN 173 H -0.02 0.10 0.21 -0.55 8.53 8.27 1dwzA20 ASN 173 HA 0.00 0.16 0.32 -0.75 4.76 4.48 1dwzA20 ASN 173 HB2 0.01 -0.05 0.22 -0.04 2.88 3.02 1dwzA20 ASN 173 HB3 -0.01 0.10 0.08 -0.04 2.79 2.93 1dwzA20 ASN 173 HD21 -0.02 -0.07 0.16 -0.04 7.03 7.05 1dwzA20 ASN 173 HD22 -0.03 0.10 0.08 -0.04 7.74 7.84 1dwzA20 ASN 174 H 0.05 0.14 0.05 -0.55 8.53 8.22 1dwzA20 ASN 174 HA 0.16 0.10 0.57 -0.75 4.76 4.83 1dwzA20 ASN 174 HB2 0.10 -0.01 0.07 -0.04 2.88 3.00 1dwzA20 ASN 174 HB3 0.16 0.09 0.05 -0.04 2.79 3.05 1dwzA20 ASN 174 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 1dwzA20 ASN 174 HD22 0.11 0.04 -0.02 -0.04 7.74 7.83 1dwzA20 PHE 175 H 0.10 -0.05 -1.00 -0.55 8.34 6.84 1dwzA20 PHE 175 HA 0.08 0.19 0.71 -0.75 4.62 4.85 1dwzA20 PHE 175 HB2 -0.60 0.15 -0.01 -0.04 3.15 2.65 1dwzA20 PHE 175 HB3 -0.26 -0.15 -0.33 -0.04 3.06 2.28 1dwzA20 PHE 175 HD2 -0.08 0.01 0.09 -0.04 7.28 7.26 1dwzA20 PHE 175 HE2 0.21 -0.00 -0.00 -0.04 7.38 7.54 1dwzA20 PHE 175 HZ 0.10 0.03 -0.00 -0.04 7.32 7.41 1dwzA20 VAL 176 H -0.15 0.68 0.06 -0.55 8.24 8.28 1dwzA20 VAL 176 HA -0.70 0.03 0.37 -0.75 4.13 3.08 1dwzA20 VAL 176 HB -0.07 0.10 0.27 -0.04 2.12 2.39 1dwzA20 VAL 176 HG13 -0.08 -0.00 -0.01 -0.04 0.97 0.84 1dwzA20 VAL 176 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1dwzA20 HIS 177 H 0.05 0.65 0.11 -0.55 8.41 8.67 1dwzA20 HIS 177 HA -0.06 0.02 0.30 -0.75 4.63 4.14 1dwzA20 HIS 177 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 1dwzA20 HIS 177 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.24 1dwzA20 HIS 177 HD2 -0.03 -0.02 0.08 -0.04 6.97 6.95 1dwzA20 HIS 177 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 1dwzA20 ASP 178 H -0.01 0.21 -0.83 -0.55 8.40 7.23 1dwzA20 ASP 178 HA -0.12 0.03 0.59 -0.75 4.63 4.37 1dwzA20 ASP 178 HB2 0.11 0.08 0.11 -0.04 2.71 2.96 1dwzA20 ASP 178 HB3 0.22 0.17 0.12 -0.04 2.70 3.17 1dwzA20 CYS 179 H -0.08 0.47 0.03 -0.55 8.50 8.37 1dwzA20 CYS 179 HA 0.07 0.15 0.58 -0.75 4.58 4.63 1dwzA20 CYS 179 HB2 0.08 0.08 0.05 -0.04 2.97 3.14 1dwzA20 CYS 179 HB3 -0.03 -0.01 0.16 -0.04 2.97 3.05 1dwzA20 VAL 180 H -0.08 0.69 -0.07 -0.55 8.24 8.22 1dwzA20 VAL 180 HA -0.05 -0.00 0.35 -0.75 4.13 3.67 1dwzA20 VAL 180 HB -0.00 0.05 0.11 -0.04 2.12 2.23 1dwzA20 VAL 180 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 1dwzA20 VAL 180 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.79 1dwzA20 ASN 181 H -0.13 0.57 -0.14 -0.55 8.53 8.29 1dwzA20 ASN 181 HA -0.08 -0.03 0.29 -0.75 4.76 4.18 1dwzA20 ASN 181 HB2 -0.31 0.09 0.19 -0.04 2.88 2.81 1dwzA20 ASN 181 HB3 -0.19 0.07 0.16 -0.04 2.79 2.79 1dwzA20 ASN 181 HD21 -0.12 0.03 -0.05 -0.04 7.03 6.85 1dwzA20 ASN 181 HD22 -0.08 -0.03 -0.03 -0.04 7.74 7.57 1dwzA20 ILE 182 H -0.12 0.58 -0.30 -0.55 8.25 7.85 1dwzA20 ILE 182 HA -0.18 -0.00 0.59 -0.75 4.18 3.83 1dwzA20 ILE 182 HB -0.25 0.20 0.25 -0.04 1.89 2.05 1dwzA20 ILE 182 HG12 -0.18 0.04 0.05 -0.04 1.49 1.36 1dwzA20 ILE 182 HG13 -0.63 -0.02 -0.02 -0.04 1.21 0.50 1dwzA20 ILE 182 HG23 -0.55 -0.04 -0.06 -0.04 0.93 0.24 1dwzA20 ILE 182 HD13 -0.29 -0.03 -0.00 -0.04 0.88 0.52 1dwzA20 THR 183 H -0.09 0.78 0.13 -0.55 8.28 8.55 1dwzA20 THR 183 HA -0.08 -0.01 0.45 -0.75 4.39 3.99 1dwzA20 THR 183 HB -0.03 0.11 0.20 -0.04 4.32 4.56 1dwzA20 THR 183 HG23 -0.05 0.00 0.06 -0.04 1.22 1.19 1dwzA20 VAL 184 H -0.07 0.76 -0.02 -0.55 8.24 8.35 1dwzA20 VAL 184 HA -0.08 0.02 0.56 -0.75 4.13 3.88 1dwzA20 VAL 184 HB -0.06 0.10 0.08 -0.04 2.12 2.20 1dwzA20 VAL 184 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 1dwzA20 VAL 184 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1dwzA20 LYS 185 H -0.06 0.46 -0.26 -0.55 8.42 8.01 1dwzA20 LYS 185 HA -0.01 -0.04 0.30 -0.75 4.32 3.82 1dwzA20 LYS 185 HB2 -0.05 0.08 0.20 -0.04 1.87 2.06 1dwzA20 LYS 185 HB3 -0.08 0.09 0.27 -0.04 1.79 2.02 1dwzA20 LYS 185 HG2 -0.04 -0.03 -0.17 -0.04 1.46 1.18 1dwzA20 LYS 185 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.36 1dwzA20 LYS 185 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1dwzA20 LYS 185 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1dwzA20 LYS 185 HE2 -0.09 0.05 0.01 -0.04 2.99 2.92 1dwzA20 LYS 185 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1dwzA20 GLU 186 H -0.07 0.67 -0.00 -0.55 8.60 8.66 1dwzA20 GLU 186 HA -0.03 -0.02 0.33 -0.75 4.29 3.81 1dwzA20 GLU 186 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.02 1dwzA20 GLU 186 HB3 -0.18 -0.00 0.13 -0.04 1.99 1.90 1dwzA20 GLU 186 HG2 -0.15 0.09 0.15 -0.04 2.34 2.39 1dwzA20 GLU 186 HG3 0.06 0.01 0.17 -0.04 2.34 2.54 1dwzA20 HIS 187 H 0.17 0.41 -0.17 -0.55 8.41 8.28 1dwzA20 HIS 187 HA 0.11 -0.03 0.46 -0.75 4.63 4.41 1dwzA20 HIS 187 HB2 0.05 0.23 0.26 -0.04 3.26 3.76 1dwzA20 HIS 187 HB3 0.28 -0.02 0.08 -0.04 3.20 3.50 1dwzA20 HIS 187 HD2 0.31 0.18 0.09 -0.04 6.97 7.51 1dwzA20 HIS 187 HE1 0.05 -0.04 0.00 -0.04 7.75 7.72 1dwzA20 THR 188 H 0.17 0.70 -0.03 -0.55 8.28 8.57 1dwzA20 THR 188 HA 0.47 -0.08 0.23 -0.75 4.39 4.26 1dwzA20 THR 188 HB 0.07 0.11 0.11 -0.04 4.32 4.56 1dwzA20 THR 188 HG23 0.13 -0.04 0.02 -0.04 1.22 1.29 1dwzA20 VAL 189 H 0.07 0.44 -0.36 -0.55 8.24 7.84 1dwzA20 VAL 189 HA 0.03 0.08 0.81 -0.75 4.13 4.29 1dwzA20 VAL 189 HB 0.00 0.00 -0.01 -0.04 2.12 2.08 1dwzA20 VAL 189 HG13 0.00 -0.02 0.01 -0.04 0.97 0.93 1dwzA20 VAL 189 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1dwzA20 THR 190 H 0.02 0.65 0.23 -0.55 8.28 8.64 1dwzA20 THR 190 HA -0.02 0.02 0.38 -0.75 4.39 4.01 1dwzA20 THR 190 HB -0.04 -0.03 0.04 -0.04 4.32 4.25 1dwzA20 THR 190 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.23 1dwzA20 THR 191 H -0.04 0.71 0.06 -0.55 8.28 8.46 1dwzA20 THR 191 HA -0.15 0.03 0.39 -0.75 4.39 3.90 1dwzA20 THR 191 HB -0.38 -0.12 -0.23 -0.04 4.32 3.55 1dwzA20 THR 191 HG23 -0.26 0.02 0.01 -0.04 1.22 0.95 1dwzA20 THR 192 H -0.05 0.17 -0.22 -0.55 8.28 7.63 1dwzA20 THR 192 HA -0.07 0.11 0.42 -0.75 4.39 4.09 1dwzA20 THR 192 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 1dwzA20 THR 192 HG23 0.01 0.01 0.15 -0.04 1.22 1.35 1dwzA20 THR 193 H -0.03 0.44 -0.27 -0.55 8.28 7.87 1dwzA20 THR 193 HA -0.02 -0.01 0.56 -0.75 4.39 4.16 1dwzA20 THR 193 HB -0.02 0.11 0.21 -0.04 4.32 4.57 1dwzA20 THR 193 HG23 -0.01 -0.04 0.03 -0.04 1.22 1.16 1dwzA20 LYS 194 H -0.06 0.48 -0.28 -0.55 8.42 8.02 1dwzA20 LYS 194 HA -0.03 0.10 0.78 -0.75 4.32 4.42 1dwzA20 LYS 194 HB2 -0.07 0.06 0.11 -0.04 1.87 1.93 1dwzA20 LYS 194 HB3 -0.05 -0.08 0.12 -0.04 1.79 1.74 1dwzA20 LYS 194 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1dwzA20 LYS 194 HG3 -0.04 0.10 -0.16 -0.04 1.46 1.32 1dwzA20 LYS 194 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1dwzA20 LYS 194 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.50 1dwzA20 LYS 194 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1dwzA20 LYS 194 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1dwzA20 GLY 195 H -0.06 0.27 0.05 -0.55 8.43 8.14 1dwzA20 GLY 195 HA2 -0.05 0.08 0.73 -0.51 4.01 4.26 1dwzA20 GLY 195 HA3 -0.05 -0.02 0.27 -0.51 4.01 3.70 1dwzA20 GLU 196 H -0.12 0.58 0.05 -0.55 8.60 8.57 1dwzA20 GLU 196 HA -0.16 0.12 0.69 -0.75 4.29 4.18 1dwzA20 GLU 196 HB2 -0.20 -0.04 0.04 -0.04 2.09 1.85 1dwzA20 GLU 196 HB3 -0.31 0.00 0.03 -0.04 1.99 1.67 1dwzA20 GLU 196 HG2 -0.13 -0.00 -0.04 -0.04 2.34 2.12 1dwzA20 GLU 196 HG3 -0.12 0.07 -0.02 -0.04 2.34 2.23 1dwzA20 ASN 197 H -0.28 0.30 0.15 -0.55 8.53 8.16 1dwzA20 ASN 197 HA -0.30 0.10 0.53 -0.75 4.76 4.34 1dwzA20 ASN 197 HB2 -0.08 0.13 -0.10 -0.04 2.88 2.78 1dwzA20 ASN 197 HB3 -0.08 -0.01 -0.13 -0.04 2.79 2.53 1dwzA20 ASN 197 HD21 -0.00 -0.04 -0.09 -0.04 7.03 6.86 1dwzA20 ASN 197 HD22 0.04 0.09 0.01 -0.04 7.74 7.84 1dwzA20 PHE 198 H 0.08 0.19 0.17 -0.55 8.34 8.22 1dwzA20 PHE 198 HA 0.11 0.17 0.79 -0.75 4.62 4.93 1dwzA20 PHE 198 HB2 0.07 0.03 0.01 -0.04 3.15 3.22 1dwzA20 PHE 198 HB3 0.11 -0.07 0.06 -0.04 3.06 3.12 1dwzA20 PHE 198 HD2 0.12 -0.02 -0.05 -0.04 7.28 7.29 1dwzA20 PHE 198 HE2 0.12 0.03 -0.34 -0.04 7.38 7.14 1dwzA20 PHE 198 HZ 0.20 0.16 -0.03 -0.04 7.32 7.62 1dwzA20 THR 199 H 0.33 0.14 0.21 -0.55 8.28 8.41 1dwzA20 THR 199 HA 0.13 0.25 0.77 -0.75 4.39 4.79 1dwzA20 THR 199 HB 0.10 -0.14 0.06 -0.04 4.32 4.30 1dwzA20 THR 199 HG23 0.16 0.06 -0.06 -0.04 1.22 1.35 1dwzA20 GLU 200 H 0.05 0.25 0.16 -0.55 8.60 8.52 1dwzA20 GLU 200 HA 0.03 0.14 0.35 -0.75 4.29 4.05 1dwzA20 GLU 200 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 1dwzA20 GLU 200 HB3 0.00 -0.02 0.16 -0.04 1.99 2.08 1dwzA20 GLU 200 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.21 1dwzA20 GLU 200 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1dwzA20 THR 201 H -0.03 0.13 -0.06 -0.55 8.28 7.77 1dwzA20 THR 201 HA -0.05 0.12 0.51 -0.75 4.39 4.22 1dwzA20 THR 201 HB -0.22 0.02 0.03 -0.04 4.32 4.11 1dwzA20 THR 201 HG23 -0.15 0.02 -0.02 -0.04 1.22 1.03 1dwzA20 ASP 202 H 0.04 0.06 -0.54 -0.55 8.40 7.41 1dwzA20 ASP 202 HA 0.11 0.09 0.42 -0.75 4.63 4.49 1dwzA20 ASP 202 HB2 0.30 -0.16 0.19 -0.04 2.71 3.00 1dwzA20 ASP 202 HB3 0.22 0.10 0.14 -0.04 2.70 3.12 1dwzA20 ILE 203 H 0.01 0.43 -0.13 -0.55 8.25 8.01 1dwzA20 ILE 203 HA -0.13 0.07 0.43 -0.75 4.18 3.79 1dwzA20 ILE 203 HB -0.02 0.12 0.16 -0.04 1.89 2.11 1dwzA20 ILE 203 HG12 0.02 0.14 0.02 -0.04 1.49 1.63 1dwzA20 ILE 203 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 1dwzA20 ILE 203 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1dwzA20 ILE 203 HD13 -0.09 -0.01 -0.06 -0.04 0.88 0.68 1dwzA20 LYS 204 H -0.03 0.36 -0.11 -0.55 8.42 8.09 1dwzA20 LYS 204 HA -0.03 0.03 0.36 -0.75 4.32 3.92 1dwzA20 LYS 204 HB2 -0.02 -0.00 0.18 -0.04 1.87 1.99 1dwzA20 LYS 204 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 1dwzA20 LYS 204 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.41 1dwzA20 LYS 204 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1dwzA20 LYS 204 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1dwzA20 LYS 204 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1dwzA20 LYS 204 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1dwzA20 LYS 204 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1dwzA20 MET 205 H -0.04 0.62 -0.16 -0.55 8.47 8.35 1dwzA20 MET 205 HA 0.03 0.03 0.58 -0.75 4.52 4.41 1dwzA20 MET 205 HB2 0.09 -0.03 0.06 -0.04 2.15 2.23 1dwzA20 MET 205 HB3 -0.01 0.01 0.08 -0.04 2.03 2.08 1dwzA20 MET 205 HG2 -0.10 0.14 0.23 -0.04 2.63 2.85 1dwzA20 MET 205 HG3 -0.48 0.04 -0.08 -0.04 2.56 1.99 1dwzA20 MET 205 HE3 -0.09 -0.02 -0.12 -0.04 2.10 1.83 1dwzA20 MET 206 H -0.10 0.65 -0.01 -0.55 8.47 8.46 1dwzA20 MET 206 HA -0.06 0.03 0.49 -0.75 4.52 4.22 1dwzA20 MET 206 HB2 -0.12 0.12 0.24 -0.04 2.15 2.35 1dwzA20 MET 206 HB3 -0.08 -0.05 0.03 -0.04 2.03 1.89 1dwzA20 MET 206 HG2 0.13 -0.02 0.11 -0.04 2.63 2.81 1dwzA20 MET 206 HG3 0.08 0.05 0.08 -0.04 2.56 2.72 1dwzA20 MET 206 HE3 -0.99 -0.03 -0.09 -0.04 2.10 0.95 1dwzA20 GLU 207 H -0.07 0.69 -0.11 -0.55 8.60 8.56 1dwzA20 GLU 207 HA -0.04 -0.04 0.26 -0.75 4.29 3.71 1dwzA20 GLU 207 HB2 -0.04 0.13 0.13 -0.04 2.09 2.27 1dwzA20 GLU 207 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.84 1dwzA20 GLU 207 HG2 -0.02 -0.07 0.00 -0.04 2.34 2.21 1dwzA20 GLU 207 HG3 -0.04 0.15 0.01 -0.04 2.34 2.42 1dwzA20 ARG 208 H -0.08 0.38 -0.41 -0.55 8.46 7.80 1dwzA20 ARG 208 HA -0.08 0.00 0.56 -0.75 4.34 4.07 1dwzA20 ARG 208 HB2 -0.16 0.15 0.22 -0.04 1.90 2.07 1dwzA20 ARG 208 HB3 -0.17 -0.05 0.03 -0.04 1.80 1.57 1dwzA20 ARG 208 HG2 -0.10 -0.06 0.06 -0.04 1.67 1.53 1dwzA20 ARG 208 HG3 -0.09 0.13 0.09 -0.04 1.67 1.75 1dwzA20 ARG 208 HD2 -0.26 0.02 0.05 -0.04 3.22 2.98 1dwzA20 ARG 208 HD3 -0.21 -0.04 0.04 -0.04 3.22 2.97 1dwzA20 VAL 209 H -0.10 0.49 0.03 -0.55 8.24 8.12 1dwzA20 VAL 209 HA -0.05 -0.01 0.39 -0.75 4.13 3.71 1dwzA20 VAL 209 HB -0.02 0.11 0.22 -0.04 2.12 2.39 1dwzA20 VAL 209 HG13 0.12 0.01 -0.07 -0.04 0.97 0.98 1dwzA20 VAL 209 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.90 1dwzA20 VAL 210 H -0.03 0.76 -0.05 -0.55 8.24 8.37 1dwzA20 VAL 210 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1dwzA20 VAL 210 HB -0.04 0.03 0.03 -0.04 2.12 2.10 1dwzA20 VAL 210 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.77 1dwzA20 VAL 210 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.89 1dwzA20 GLU 211 H -0.04 0.49 -0.25 -0.55 8.60 8.26 1dwzA20 GLU 211 HA -0.06 -0.04 0.36 -0.75 4.29 3.79 1dwzA20 GLU 211 HB2 -0.04 -0.12 0.09 -0.04 2.09 1.97 1dwzA20 GLU 211 HB3 -0.04 0.31 0.22 -0.04 1.99 2.44 1dwzA20 GLU 211 HG2 -0.05 0.15 0.11 -0.04 2.34 2.51 1dwzA20 GLU 211 HG3 -0.03 -0.09 -0.16 -0.04 2.34 2.02 1dwzA20 GLN 212 H -0.04 0.65 -0.09 -0.55 8.47 8.44 1dwzA20 GLN 212 HA -0.01 -0.05 0.45 -0.75 4.36 3.99 1dwzA20 GLN 212 HB2 -0.04 0.18 0.19 -0.04 2.15 2.44 1dwzA20 GLN 212 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 1dwzA20 GLN 212 HG2 -0.06 0.01 0.05 -0.04 2.40 2.36 1dwzA20 GLN 212 HG3 -0.07 -0.04 -0.05 -0.04 2.39 2.19 1dwzA20 GLN 212 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1dwzA20 GLN 212 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.62 1dwzA20 MET 213 H -0.02 0.70 -0.10 -0.55 8.47 8.51 1dwzA20 MET 213 HA -0.01 -0.01 0.44 -0.75 4.52 4.18 1dwzA20 MET 213 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 1dwzA20 MET 213 HB3 -0.02 -0.07 -0.01 -0.04 2.03 1.89 1dwzA20 MET 213 HG2 0.02 -0.09 0.03 -0.04 2.63 2.55 1dwzA20 MET 213 HG3 0.02 0.21 0.01 -0.04 2.56 2.75 1dwzA20 MET 213 HE3 0.04 -0.00 -0.24 -0.04 2.10 1.85 1dwzA20 CYS 214 H -0.04 0.63 -0.08 -0.55 8.50 8.46 1dwzA20 CYS 214 HA -0.09 -0.00 0.28 -0.75 4.58 4.01 1dwzA20 CYS 214 HB2 -0.12 0.07 0.18 -0.04 2.97 3.05 1dwzA20 CYS 214 HB3 -0.21 -0.08 0.02 -0.04 2.97 2.66 1dwzA20 ILE 215 H 0.03 0.80 0.06 -0.55 8.25 8.60 1dwzA20 ILE 215 HA 0.29 -0.07 0.53 -0.75 4.18 4.18 1dwzA20 ILE 215 HB 0.04 0.17 0.19 -0.04 1.89 2.25 1dwzA20 ILE 215 HG12 0.14 -0.09 0.10 -0.04 1.49 1.59 1dwzA20 ILE 215 HG13 0.04 0.10 0.13 -0.04 1.21 1.44 1dwzA20 ILE 215 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 1dwzA20 ILE 215 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1dwzA20 THR 216 H 0.03 0.58 -0.28 -0.55 8.28 8.06 1dwzA20 THR 216 HA 0.01 -0.02 0.49 -0.75 4.39 4.12 1dwzA20 THR 216 HB -0.01 0.11 0.13 -0.04 4.32 4.51 1dwzA20 THR 216 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 1dwzA20 GLN 217 H -0.02 0.44 -0.10 -0.55 8.47 8.25 1dwzA20 GLN 217 HA -0.05 0.02 0.42 -0.75 4.36 4.00 1dwzA20 GLN 217 HB2 -0.29 0.08 0.18 -0.04 2.15 2.08 1dwzA20 GLN 217 HB3 -0.38 -0.05 0.02 -0.04 2.02 1.57 1dwzA20 GLN 217 HG2 -0.11 -0.03 0.00 -0.04 2.40 2.22 1dwzA20 GLN 217 HG3 -0.14 0.21 0.04 -0.04 2.39 2.46 1dwzA20 GLN 217 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1dwzA20 GLN 217 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1dwzA20 TYR 218 H 0.25 0.70 0.10 -0.55 8.29 8.79 1dwzA20 TYR 218 HA -0.08 -0.03 0.57 -0.75 4.56 4.27 1dwzA20 TYR 218 HB2 -0.56 0.00 0.16 -0.04 3.06 2.62 1dwzA20 TYR 218 HB3 0.14 0.09 0.21 -0.04 2.98 3.39 1dwzA20 TYR 218 HD2 -0.19 0.02 0.08 -0.04 7.15 7.02 1dwzA20 TYR 218 HE2 -0.11 -0.00 0.01 -0.04 6.85 6.71 1dwzA20 GLN 219 H -0.04 0.68 -0.16 -0.55 8.47 8.41 1dwzA20 GLN 219 HA -0.45 -0.06 0.48 -0.75 4.36 3.58 1dwzA20 GLN 219 HB2 -0.04 0.18 0.24 -0.04 2.15 2.48 1dwzA20 GLN 219 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 1dwzA20 GLN 219 HG2 -0.05 -0.06 0.06 -0.04 2.40 2.30 1dwzA20 GLN 219 HG3 0.04 -0.01 0.09 -0.04 2.39 2.47 1dwzA20 GLN 219 HE21 0.10 -0.05 0.00 -0.04 6.97 6.98 1dwzA20 GLN 219 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1dwzA20 ARG 220 H -0.08 0.55 -0.18 -0.55 8.46 8.19 1dwzA20 ARG 220 HA -0.04 -0.00 0.44 -0.75 4.34 3.98 1dwzA20 ARG 220 HB2 -0.02 0.09 0.21 -0.04 1.90 2.14 1dwzA20 ARG 220 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.76 1dwzA20 ARG 220 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 1dwzA20 ARG 220 HG3 -0.03 0.13 0.05 -0.04 1.67 1.78 1dwzA20 ARG 220 HD2 -0.01 -0.01 -0.16 -0.04 3.22 2.99 1dwzA20 ARG 220 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1dwzA20 GLU 221 H -0.09 0.49 -0.10 -0.55 8.60 8.35 1dwzA20 GLU 221 HA 0.03 0.09 0.78 -0.75 4.29 4.43 1dwzA20 GLU 221 HB2 -0.02 0.07 0.29 -0.04 2.09 2.39 1dwzA20 GLU 221 HB3 0.08 -0.10 0.10 -0.04 1.99 2.03 1dwzA20 GLU 221 HG2 0.14 0.20 0.02 -0.04 2.34 2.65 1dwzA20 GLU 221 HG3 0.18 -0.13 0.05 -0.04 2.34 2.40 1dwzA20 SER 222 H -0.35 0.79 0.19 -0.55 8.46 8.55 1dwzA20 SER 222 HA 0.05 -0.04 0.34 -0.75 4.49 4.09 1dwzA20 SER 222 HB2 -1.10 0.05 0.15 -0.04 3.95 3.00 1dwzA20 SER 222 HB3 -0.47 0.07 0.18 -0.04 3.93 3.67 1dwzA20 GLN 223 H -0.11 0.70 -0.12 -0.55 8.47 8.40 1dwzA20 GLN 223 HA 0.03 0.01 0.33 -0.75 4.36 3.98 1dwzA20 GLN 223 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.08 1dwzA20 GLN 223 HB3 -0.04 0.03 0.11 -0.04 2.02 2.07 1dwzA20 GLN 223 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.26 1dwzA20 GLN 223 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.35 1dwzA20 GLN 223 HE21 -0.01 0.56 0.18 -0.04 6.97 7.66 1dwzA20 GLN 223 HE22 -0.00 -0.09 0.01 -0.04 7.69 7.56 1dwzA20 ALA 224 H 0.01 0.32 -0.40 -0.55 8.40 7.79 1dwzA20 ALA 224 HA 0.00 0.03 0.54 -0.75 4.34 4.16 1dwzA20 ALA 224 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1dwzA20 TYR 225 H 0.14 0.49 -0.10 -0.55 8.29 8.27 1dwzA20 TYR 225 HA -0.05 0.04 0.60 -0.75 4.56 4.39 1dwzA20 TYR 225 HB2 0.02 -0.00 0.05 -0.04 3.06 3.08 1dwzA20 TYR 225 HB3 0.09 0.03 0.10 -0.04 2.98 3.16 1dwzA20 TYR 225 HD2 -0.16 0.00 -0.08 -0.04 7.15 6.86 1dwzA20 TYR 225 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.68 1dwzA20 TYR 226 H 0.31 0.71 0.01 -0.55 8.29 8.77 1dwzA20 TYR 226 HA 0.09 0.04 0.42 -0.75 4.56 4.36 1dwzA20 TYR 226 HB2 0.02 0.15 0.08 -0.04 3.06 3.27 1dwzA20 TYR 226 HB3 0.02 -0.03 0.12 -0.04 2.98 3.04 1dwzA20 TYR 226 HD2 0.03 0.04 0.04 -0.04 7.15 7.22 1dwzA20 TYR 226 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1dwzA20 GLN 227 H 0.05 0.16 -0.78 -0.55 8.47 7.34 1dwzA20 GLN 227 HA 0.04 0.04 0.07 -0.75 4.36 3.76 1dwzA20 GLN 227 HB2 -0.00 0.13 0.13 -0.04 2.15 2.38 1dwzA20 GLN 227 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.98 1dwzA20 GLN 227 HG2 0.01 0.11 -0.05 -0.04 2.40 2.43 1dwzA20 GLN 227 HG3 -0.00 -0.07 0.02 -0.04 2.39 2.30 1dwzA20 GLN 227 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 1dwzA20 GLN 227 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61