============================================================================= 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 11.247 -5.498 -0.947 -99.200 -91.000 HIS 17 0.900 -12.220 14.743 -2.400 -99.200 -91.000 PHE 18 1.000 -12.252 6.680 -4.268 -99.200 -91.000 TYR 22 0.840 -22.121 1.888 -6.798 -99.200 -91.000 TYR 26 0.840 -17.343 -0.863 -5.957 -99.200 -91.000 TYR 27 0.840 -11.061 2.684 -0.062 -99.200 -91.000 HIS 32 0.900 -10.537 -7.683 5.040 -99.200 -91.000 TYR 34 0.840 -9.881 -1.982 -3.644 -99.200 -91.000 TYR 39 0.840 6.030 -7.045 1.974 -99.200 -91.000 TYR 40 0.840 7.924 0.918 4.855 -99.200 -91.000 TYR 46 0.840 16.303 0.041 -1.375 -99.200 -91.000 PHE 52 1.000 8.807 5.385 1.168 -99.200 -91.000 HIS 54 0.900 7.454 4.387 -9.467 -99.200 -91.000 HIS 64 0.900 -3.955 -6.948 -1.773 -99.200 -91.000 PHE 75 1.000 -7.234 -6.550 -6.965 -99.200 -91.000 TYR 95 0.840 10.328 8.047 3.870 -99.200 -91.000 TYR 102 0.840 16.972 7.586 8.079 -99.200 -91.000 TYR 103 0.840 17.317 14.994 9.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A20 GLY 124 H -0.01 0.15 0.06 -0.55 8.43 8.09 1dx1A20 GLY 124 HA2 -0.01 0.01 0.11 -0.51 4.01 3.62 1dx1A20 GLY 124 HA3 0.01 -0.00 0.08 -0.51 4.01 3.59 1dx1A20 LEU 125 H -0.07 0.18 0.04 -0.55 8.37 7.97 1dx1A20 LEU 125 HA -0.20 0.10 0.48 -0.75 4.35 3.98 1dx1A20 LEU 125 HB2 -0.14 -0.04 0.07 -0.04 1.64 1.49 1dx1A20 LEU 125 HB3 -0.23 0.04 -0.23 -0.04 1.64 1.19 1dx1A20 LEU 125 HG -0.57 0.03 -0.03 -0.04 1.64 1.03 1dx1A20 LEU 125 HD13 -1.53 0.01 -0.10 -0.04 0.93 -0.72 1dx1A20 LEU 125 HD23 -0.34 0.02 -0.04 -0.04 0.89 0.49 1dx1A20 GLY 126 H 0.03 0.07 -0.12 -0.55 8.43 7.86 1dx1A20 GLY 126 HA2 0.08 0.14 0.25 -0.51 4.01 3.96 1dx1A20 GLY 126 HA3 0.05 0.01 0.27 -0.51 4.01 3.84 1dx1A20 GLY 127 H 0.23 0.37 -0.78 -0.55 8.43 7.70 1dx1A20 GLY 127 HA2 0.13 0.04 0.34 -0.51 4.01 4.01 1dx1A20 GLY 127 HA3 0.15 0.08 0.48 -0.51 4.01 4.21 1dx1A20 TYR 128 H 0.21 0.11 0.10 -0.55 8.29 8.16 1dx1A20 TYR 128 HA 0.08 0.01 0.26 -0.75 4.56 4.17 1dx1A20 TYR 128 HB2 -0.04 0.05 -0.06 -0.04 3.06 2.97 1dx1A20 TYR 128 HB3 0.21 0.01 0.09 -0.04 2.98 3.25 1dx1A20 TYR 128 HD2 0.02 -0.07 -0.26 -0.04 7.15 6.80 1dx1A20 TYR 128 HE2 0.02 0.07 0.01 -0.04 6.85 6.91 1dx1A20 MET 129 H 0.36 0.66 0.18 -0.55 8.47 9.12 1dx1A20 MET 129 HA 0.03 0.12 0.67 -0.75 4.52 4.59 1dx1A20 MET 129 HB2 -0.09 -0.08 -0.18 -0.04 2.15 1.76 1dx1A20 MET 129 HB3 -0.41 -0.07 -0.06 -0.04 2.03 1.45 1dx1A20 MET 129 HG2 -0.09 0.10 0.02 -0.04 2.63 2.62 1dx1A20 MET 129 HG3 -0.07 0.01 0.01 -0.04 2.56 2.46 1dx1A20 MET 129 HE3 -0.46 0.01 -0.19 -0.04 2.10 1.43 1dx1A20 LEU 130 H -0.06 0.21 0.07 -0.55 8.37 8.04 1dx1A20 LEU 130 HA -0.14 0.05 0.93 -0.75 4.35 4.44 1dx1A20 LEU 130 HB2 -1.47 -0.03 0.09 -0.04 1.64 0.19 1dx1A20 LEU 130 HB3 -0.33 0.04 0.14 -0.04 1.64 1.44 1dx1A20 LEU 130 HG -0.43 -0.01 -0.06 -0.04 1.64 1.09 1dx1A20 LEU 130 HD13 -0.10 -0.01 -0.31 -0.04 0.93 0.46 1dx1A20 LEU 130 HD23 -0.32 0.00 -0.18 -0.04 0.89 0.35 1dx1A20 GLY 131 H 0.09 0.51 0.26 -0.55 8.43 8.74 1dx1A20 GLY 131 HA2 0.14 -0.05 0.43 -0.51 4.01 4.02 1dx1A20 GLY 131 HA3 0.09 0.08 0.42 -0.51 4.01 4.10 1dx1A20 SER 132 H 0.05 0.30 0.20 -0.55 8.46 8.46 1dx1A20 SER 132 HA 0.00 0.09 0.29 -0.75 4.49 4.11 1dx1A20 SER 132 HB2 0.02 -0.02 -0.17 -0.04 3.95 3.74 1dx1A20 SER 132 HB3 0.02 0.10 -0.01 -0.04 3.93 4.00 1dx1A20 ALA 133 H 0.01 0.11 0.10 -0.55 8.40 8.06 1dx1A20 ALA 133 HA -0.00 0.08 0.25 -0.75 4.34 3.91 1dx1A20 ALA 133 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1dx1A20 MET 134 H 0.00 0.34 0.27 -0.55 8.47 8.54 1dx1A20 MET 134 HA 0.01 0.10 0.76 -0.75 4.52 4.64 1dx1A20 MET 134 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1dx1A20 MET 134 HB3 0.02 0.08 -0.20 -0.04 2.03 1.89 1dx1A20 MET 134 HG2 0.01 0.12 0.23 -0.04 2.63 2.95 1dx1A20 MET 134 HG3 0.02 0.03 -0.09 -0.04 2.56 2.48 1dx1A20 MET 134 HE3 0.02 0.03 0.03 -0.04 2.10 2.14 1dx1A20 SER 135 H 0.02 0.11 0.12 -0.55 8.46 8.16 1dx1A20 SER 135 HA 0.01 0.05 0.48 -0.75 4.49 4.27 1dx1A20 SER 135 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1dx1A20 SER 135 HB3 0.02 0.04 0.01 -0.04 3.93 3.95 1dx1A20 ARG 136 H 0.02 0.10 0.22 -0.55 8.46 8.24 1dx1A20 ARG 136 HA 0.07 0.12 0.02 -0.75 4.34 3.79 1dx1A20 ARG 136 HB2 0.01 -0.08 0.12 -0.04 1.90 1.92 1dx1A20 ARG 136 HB3 0.16 0.06 -0.01 -0.04 1.80 1.96 1dx1A20 ARG 136 HG2 0.04 0.07 0.01 -0.04 1.67 1.75 1dx1A20 ARG 136 HG3 0.01 0.15 0.12 -0.04 1.67 1.91 1dx1A20 ARG 136 HD2 -0.05 -0.07 0.06 -0.04 3.22 3.12 1dx1A20 ARG 136 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 1dx1A20 PRO 137 HA 0.07 0.05 0.60 -0.51 4.44 4.65 1dx1A20 PRO 137 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1dx1A20 PRO 137 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1dx1A20 PRO 137 HG2 0.04 -0.03 0.17 -0.04 2.03 2.16 1dx1A20 PRO 137 HG3 0.02 -0.03 0.13 -0.04 2.03 2.11 1dx1A20 PRO 137 HD2 0.12 0.07 0.16 -0.04 3.68 3.99 1dx1A20 PRO 137 HD3 0.06 0.21 0.16 -0.04 3.65 4.03 1dx1A20 LEU 138 H 0.11 0.12 0.15 -0.55 8.37 8.21 1dx1A20 LEU 138 HA 0.39 0.09 0.77 -0.75 4.35 4.84 1dx1A20 LEU 138 HB2 0.11 -0.01 0.12 -0.04 1.64 1.81 1dx1A20 LEU 138 HB3 0.10 0.02 -0.09 -0.04 1.64 1.63 1dx1A20 LEU 138 HG 0.54 -0.01 0.05 -0.04 1.64 2.18 1dx1A20 LEU 138 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 1dx1A20 LEU 138 HD23 0.17 0.03 0.04 -0.04 0.89 1.08 1dx1A20 ILE 139 H -0.11 0.12 0.10 -0.55 8.25 7.82 1dx1A20 ILE 139 HA -0.23 0.15 0.63 -0.75 4.18 3.98 1dx1A20 ILE 139 HB -1.52 -0.07 -0.08 -0.04 1.89 0.18 1dx1A20 ILE 139 HG12 -0.25 0.05 -0.04 -0.04 1.49 1.21 1dx1A20 ILE 139 HG13 -0.25 0.01 -0.04 -0.04 1.21 0.89 1dx1A20 ILE 139 HG23 -0.39 0.05 -0.05 -0.04 0.93 0.50 1dx1A20 ILE 139 HD13 -0.13 0.04 -0.29 -0.04 0.88 0.45 1dx1A20 HIS 140 H -0.15 0.18 0.06 -0.55 8.41 7.95 1dx1A20 HIS 140 HA -0.14 0.04 0.68 -0.75 4.63 4.44 1dx1A20 HIS 140 HB2 -0.13 0.01 0.14 -0.04 3.26 3.23 1dx1A20 HIS 140 HB3 -0.10 0.05 -0.03 -0.04 3.20 3.08 1dx1A20 HIS 140 HD2 -0.06 0.03 -0.07 -0.04 6.97 6.83 1dx1A20 HIS 140 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1dx1A20 PHE 141 H -0.03 0.11 0.01 -0.55 8.34 7.89 1dx1A20 PHE 141 HA 0.02 0.22 0.74 -0.75 4.62 4.84 1dx1A20 PHE 141 HB2 0.02 -0.15 0.17 -0.04 3.15 3.16 1dx1A20 PHE 141 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1dx1A20 PHE 141 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 1dx1A20 PHE 141 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1dx1A20 PHE 141 HZ -0.50 0.07 -0.00 -0.04 7.32 6.85 1dx1A20 GLY 142 H 0.22 0.15 0.07 -0.55 8.43 8.33 1dx1A20 GLY 142 HA2 0.10 0.23 0.72 -0.51 4.01 4.55 1dx1A20 GLY 142 HA3 0.09 0.06 0.28 -0.51 4.01 3.93 1dx1A20 SER 143 H 0.12 0.11 0.02 -0.55 8.46 8.15 1dx1A20 SER 143 HA 0.06 0.22 0.75 -0.75 4.49 4.77 1dx1A20 SER 143 HB2 0.04 0.18 0.12 -0.04 3.95 4.25 1dx1A20 SER 143 HB3 0.06 -0.02 0.18 -0.04 3.93 4.11 1dx1A20 ASP 144 H 0.07 0.25 0.22 -0.55 8.40 8.39 1dx1A20 ASP 144 HA 0.06 0.13 0.46 -0.75 4.63 4.52 1dx1A20 ASP 144 HB2 0.05 0.08 0.13 -0.04 2.71 2.94 1dx1A20 ASP 144 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 1dx1A20 TYR 145 H 0.16 -0.04 -0.34 -0.55 8.29 7.51 1dx1A20 TYR 145 HA 0.02 0.22 0.68 -0.75 4.56 4.73 1dx1A20 TYR 145 HB2 -0.02 0.05 0.11 -0.04 3.06 3.15 1dx1A20 TYR 145 HB3 -0.07 -0.10 0.13 -0.04 2.98 2.91 1dx1A20 TYR 145 HD2 -0.13 -0.02 -0.07 -0.04 7.15 6.89 1dx1A20 TYR 145 HE2 -0.18 0.03 -0.02 -0.04 6.85 6.64 1dx1A20 GLU 146 H 0.14 0.09 -0.04 -0.55 8.60 8.25 1dx1A20 GLU 146 HA -0.03 0.04 0.38 -0.75 4.29 3.93 1dx1A20 GLU 146 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1dx1A20 GLU 146 HB3 -0.46 0.08 0.05 -0.04 1.99 1.62 1dx1A20 GLU 146 HG2 -0.18 0.02 0.07 -0.04 2.34 2.20 1dx1A20 GLU 146 HG3 -0.07 -0.02 0.08 -0.04 2.34 2.29 1dx1A20 ASP 147 H 0.06 0.22 -0.59 -0.55 8.40 7.53 1dx1A20 ASP 147 HA 0.18 0.05 0.18 -0.75 4.63 4.28 1dx1A20 ASP 147 HB2 0.09 0.06 0.09 -0.04 2.71 2.91 1dx1A20 ASP 147 HB3 0.05 0.12 0.03 -0.04 2.70 2.87 1dx1A20 ARG 148 H 0.00 0.38 -0.22 -0.55 8.46 8.07 1dx1A20 ARG 148 HA -0.03 0.14 0.85 -0.75 4.34 4.55 1dx1A20 ARG 148 HB2 -0.06 0.16 0.19 -0.04 1.90 2.14 1dx1A20 ARG 148 HB3 -0.08 -0.03 0.06 -0.04 1.80 1.70 1dx1A20 ARG 148 HG2 -0.04 -0.01 0.09 -0.04 1.67 1.66 1dx1A20 ARG 148 HG3 -0.01 0.00 -0.07 -0.04 1.67 1.55 1dx1A20 ARG 148 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1dx1A20 ARG 148 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 1dx1A20 TYR 149 H 0.04 0.47 -0.05 -0.55 8.29 8.20 1dx1A20 TYR 149 HA -0.17 0.05 0.33 -0.75 4.56 4.03 1dx1A20 TYR 149 HB2 -0.15 -0.00 -0.22 -0.04 3.06 2.65 1dx1A20 TYR 149 HB3 -0.05 -0.02 0.12 -0.04 2.98 2.99 1dx1A20 TYR 149 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 1dx1A20 TYR 149 HE2 0.16 0.00 -0.05 -0.04 6.85 6.91 1dx1A20 TYR 150 H 0.14 0.61 -0.04 -0.55 8.29 8.45 1dx1A20 TYR 150 HA -0.02 0.02 0.26 -0.75 4.56 4.07 1dx1A20 TYR 150 HB2 -0.17 -0.07 0.07 -0.04 3.06 2.86 1dx1A20 TYR 150 HB3 -0.01 0.13 -0.01 -0.04 2.98 3.04 1dx1A20 TYR 150 HD2 0.27 -0.03 -0.00 -0.04 7.15 7.34 1dx1A20 TYR 150 HE2 0.23 0.07 -0.13 -0.04 6.85 6.97 1dx1A20 ARG 151 H -0.10 0.17 -0.84 -0.55 8.46 7.15 1dx1A20 ARG 151 HA -0.36 0.13 0.55 -0.75 4.34 3.90 1dx1A20 ARG 151 HB2 -0.09 0.03 0.21 -0.04 1.90 2.00 1dx1A20 ARG 151 HB3 -0.12 -0.01 0.06 -0.04 1.80 1.70 1dx1A20 ARG 151 HG2 -0.18 -0.00 -0.06 -0.04 1.67 1.38 1dx1A20 ARG 151 HG3 -0.05 0.02 -0.00 -0.04 1.67 1.60 1dx1A20 ARG 151 HD2 0.03 -0.01 0.07 -0.04 3.22 3.28 1dx1A20 ARG 151 HD3 -0.01 -0.03 0.12 -0.04 3.22 3.26 1dx1A20 GLU 152 H -0.15 0.66 0.15 -0.55 8.60 8.72 1dx1A20 GLU 152 HA -0.12 0.04 0.50 -0.75 4.29 3.96 1dx1A20 GLU 152 HB2 -0.20 0.03 0.21 -0.04 2.09 2.09 1dx1A20 GLU 152 HB3 -0.15 -0.03 0.05 -0.04 1.99 1.82 1dx1A20 GLU 152 HG2 -0.09 -0.01 0.06 -0.04 2.34 2.25 1dx1A20 GLU 152 HG3 -0.10 0.06 0.10 -0.04 2.34 2.36 1dx1A20 ASN 153 H -0.30 0.66 0.00 -0.55 8.53 8.34 1dx1A20 ASN 153 HA -0.21 0.10 0.48 -0.75 4.76 4.37 1dx1A20 ASN 153 HB2 -0.32 -0.04 0.09 -0.04 2.88 2.57 1dx1A20 ASN 153 HB3 -0.53 -0.03 0.06 -0.04 2.79 2.25 1dx1A20 ASN 153 HD21 -0.58 -0.04 -0.08 -0.04 7.03 6.29 1dx1A20 ASN 153 HD22 0.06 -0.07 -0.16 -0.04 7.74 7.53 1dx1A20 MET 154 H -0.27 0.18 -0.69 -0.55 8.47 7.14 1dx1A20 MET 154 HA -0.31 0.04 0.23 -0.75 4.52 3.72 1dx1A20 MET 154 HB2 -0.33 0.13 0.27 -0.04 2.15 2.17 1dx1A20 MET 154 HB3 -0.16 -0.05 0.05 -0.04 2.03 1.82 1dx1A20 MET 154 HG2 -0.17 -0.03 -0.07 -0.04 2.63 2.32 1dx1A20 MET 154 HG3 -0.68 0.01 0.07 -0.04 2.56 1.92 1dx1A20 MET 154 HE3 -0.72 0.00 -0.15 -0.04 2.10 1.19 1dx1A20 HIS 155 H -0.03 0.17 -0.27 -0.55 8.41 7.74 1dx1A20 HIS 155 HA -0.02 0.07 0.46 -0.75 4.63 4.39 1dx1A20 HIS 155 HB2 -0.07 0.00 0.08 -0.04 3.26 3.23 1dx1A20 HIS 155 HB3 -0.05 0.02 -0.05 -0.04 3.20 3.08 1dx1A20 HIS 155 HD2 0.02 0.02 0.05 -0.04 6.97 7.01 1dx1A20 HIS 155 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1dx1A20 ARG 156 H -0.14 0.71 -0.15 -0.55 8.46 8.32 1dx1A20 ARG 156 HA 0.15 0.02 0.57 -0.75 4.34 4.32 1dx1A20 ARG 156 HB2 -0.51 0.00 -0.04 -0.04 1.90 1.31 1dx1A20 ARG 156 HB3 0.24 -0.10 0.04 -0.04 1.80 1.94 1dx1A20 ARG 156 HG2 -0.13 0.16 0.13 -0.04 1.67 1.79 1dx1A20 ARG 156 HG3 -0.07 -0.13 0.04 -0.04 1.67 1.47 1dx1A20 ARG 156 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1dx1A20 ARG 156 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1dx1A20 TYR 157 H -0.01 0.49 -0.26 -0.55 8.29 7.96 1dx1A20 TYR 157 HA 0.11 0.10 0.73 -0.75 4.56 4.74 1dx1A20 TYR 157 HB2 0.13 0.16 0.02 -0.04 3.06 3.33 1dx1A20 TYR 157 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1dx1A20 TYR 157 HD2 0.26 0.13 -0.25 -0.04 7.15 7.26 1dx1A20 TYR 157 HE2 0.24 -0.06 -0.07 -0.04 6.85 6.92 1dx1A20 PRO 158 HA -0.32 0.05 0.39 -0.51 4.44 4.05 1dx1A20 PRO 158 HB2 -0.14 0.09 0.00 -0.04 2.28 2.20 1dx1A20 PRO 158 HB3 -0.50 0.01 0.07 -0.04 2.02 1.56 1dx1A20 PRO 158 HG2 -0.14 0.04 0.08 -0.04 2.03 1.97 1dx1A20 PRO 158 HG3 -0.26 0.03 0.02 -0.04 2.03 1.78 1dx1A20 PRO 158 HD2 -0.09 0.05 0.19 -0.04 3.68 3.78 1dx1A20 PRO 158 HD3 -0.44 0.14 0.17 -0.04 3.65 3.49 1dx1A20 ASN 159 H -0.08 0.14 0.18 -0.55 8.53 8.24 1dx1A20 ASN 159 HA -0.03 0.15 0.56 -0.75 4.76 4.68 1dx1A20 ASN 159 HB2 -0.06 -0.04 0.08 -0.04 2.88 2.81 1dx1A20 ASN 159 HB3 -0.04 -0.11 0.08 -0.04 2.79 2.68 1dx1A20 ASN 159 HD21 -0.09 -0.05 0.03 -0.04 7.03 6.87 1dx1A20 ASN 159 HD22 -0.21 0.02 0.02 -0.04 7.74 7.53 1dx1A20 GLN 160 H -0.03 0.04 -0.31 -0.55 8.47 7.62 1dx1A20 GLN 160 HA 0.01 0.22 0.62 -0.75 4.36 4.46 1dx1A20 GLN 160 HB2 -0.00 -0.01 -0.17 -0.04 2.15 1.92 1dx1A20 GLN 160 HB3 0.01 -0.05 -0.09 -0.04 2.02 1.85 1dx1A20 GLN 160 HG2 -0.00 -0.07 -0.62 -0.04 2.40 1.67 1dx1A20 GLN 160 HG3 -0.00 0.06 -0.69 -0.04 2.39 1.72 1dx1A20 GLN 160 HE21 -0.03 0.02 -0.19 -0.04 6.97 6.73 1dx1A20 GLN 160 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1dx1A20 VAL 161 H 0.06 0.19 0.13 -0.55 8.24 8.06 1dx1A20 VAL 161 HA 0.08 0.15 0.73 -0.75 4.13 4.34 1dx1A20 VAL 161 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 1dx1A20 VAL 161 HG13 -0.01 0.04 -0.30 -0.04 0.97 0.67 1dx1A20 VAL 161 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1dx1A20 TYR 162 H 0.25 0.27 0.13 -0.55 8.29 8.38 1dx1A20 TYR 162 HA 0.20 0.12 0.87 -0.75 4.56 5.00 1dx1A20 TYR 162 HB2 0.07 -0.02 -0.02 -0.04 3.06 3.05 1dx1A20 TYR 162 HB3 0.04 0.01 0.00 -0.04 2.98 2.99 1dx1A20 TYR 162 HD2 0.10 0.02 -0.10 -0.04 7.15 7.13 1dx1A20 TYR 162 HE2 0.08 0.04 -0.02 -0.04 6.85 6.91 1dx1A20 TYR 163 H 0.50 0.60 0.12 -0.55 8.29 8.96 1dx1A20 TYR 163 HA 0.34 0.09 0.56 -0.75 4.56 4.80 1dx1A20 TYR 163 HB2 0.36 -0.02 0.15 -0.04 3.06 3.50 1dx1A20 TYR 163 HB3 0.26 0.01 -0.21 -0.04 2.98 3.00 1dx1A20 TYR 163 HD2 0.22 0.03 -0.20 -0.04 7.15 7.16 1dx1A20 TYR 163 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.67 1dx1A20 ARG 164 H 0.31 0.14 0.14 -0.55 8.46 8.50 1dx1A20 ARG 164 HA -0.07 0.13 0.73 -0.75 4.34 4.38 1dx1A20 ARG 164 HB2 -0.09 -0.07 0.09 -0.04 1.90 1.78 1dx1A20 ARG 164 HB3 -0.04 0.14 0.01 -0.04 1.80 1.87 1dx1A20 ARG 164 HG2 -0.73 -0.07 -0.05 -0.04 1.67 0.78 1dx1A20 ARG 164 HG3 -0.24 0.00 0.01 -0.04 1.67 1.40 1dx1A20 ARG 164 HD2 -0.11 0.05 0.06 -0.04 3.22 3.18 1dx1A20 ARG 164 HD3 -0.36 -0.07 0.05 -0.04 3.22 2.80 1dx1A20 PRO 165 HA -0.17 0.07 0.24 -0.51 4.44 4.07 1dx1A20 PRO 165 HB2 -0.02 -0.05 -0.02 -0.04 2.28 2.16 1dx1A20 PRO 165 HB3 -0.06 0.03 0.10 -0.04 2.02 2.06 1dx1A20 PRO 165 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 1dx1A20 PRO 165 HG3 -0.09 0.08 0.02 -0.04 2.03 2.00 1dx1A20 PRO 165 HD2 -0.03 0.13 0.08 -0.04 3.68 3.82 1dx1A20 PRO 165 HD3 -0.09 0.13 0.10 -0.04 3.65 3.75 1dx1A20 VAL 166 H -0.10 0.10 0.13 -0.55 8.24 7.82 1dx1A20 VAL 166 HA -0.19 0.09 0.39 -0.75 4.13 3.67 1dx1A20 VAL 166 HB -0.55 -0.00 0.01 -0.04 2.12 1.54 1dx1A20 VAL 166 HG13 -1.07 0.00 -0.01 -0.04 0.97 -0.15 1dx1A20 VAL 166 HG23 -0.39 -0.01 -0.01 -0.04 0.95 0.49 1dx1A20 ASP 167 H 0.02 -0.11 -0.31 -0.55 8.40 7.44 1dx1A20 ASP 167 HA 0.25 0.12 0.44 -0.75 4.63 4.69 1dx1A20 ASP 167 HB2 0.19 -0.03 0.05 -0.04 2.71 2.88 1dx1A20 ASP 167 HB3 0.08 -0.00 -0.07 -0.04 2.70 2.67 1dx1A20 GLN 168 H 0.11 0.12 0.07 -0.55 8.47 8.23 1dx1A20 GLN 168 HA 0.10 -0.02 0.39 -0.75 4.36 4.08 1dx1A20 GLN 168 HB2 0.23 0.14 0.19 -0.04 2.15 2.67 1dx1A20 GLN 168 HB3 0.13 -0.03 0.01 -0.04 2.02 2.09 1dx1A20 GLN 168 HG2 0.06 -0.00 -0.02 -0.04 2.40 2.39 1dx1A20 GLN 168 HG3 0.07 -0.11 -0.25 -0.04 2.39 2.06 1dx1A20 GLN 168 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1dx1A20 GLN 168 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 1dx1A20 TYR 169 H 0.17 0.69 -0.02 -0.55 8.29 8.57 1dx1A20 TYR 169 HA 0.04 0.14 0.58 -0.75 4.56 4.57 1dx1A20 TYR 169 HB2 0.03 -0.07 0.12 -0.04 3.06 3.10 1dx1A20 TYR 169 HB3 0.02 0.03 -0.17 -0.04 2.98 2.82 1dx1A20 TYR 169 HD2 0.01 -0.03 0.01 -0.04 7.15 7.09 1dx1A20 TYR 169 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.73 1dx1A20 SER 170 H 0.06 0.01 0.03 -0.55 8.46 8.02 1dx1A20 SER 170 HA -0.07 -0.09 0.33 -0.75 4.49 3.90 1dx1A20 SER 170 HB2 0.04 -0.16 0.07 -0.04 3.95 3.86 1dx1A20 SER 170 HB3 -0.47 0.03 -0.19 -0.04 3.93 3.26 1dx1A20 ASN 171 H 0.06 0.11 0.12 -0.55 8.53 8.27 1dx1A20 ASN 171 HA 0.05 0.24 0.46 -0.75 4.76 4.75 1dx1A20 ASN 171 HB2 0.06 0.13 -0.09 -0.04 2.88 2.94 1dx1A20 ASN 171 HB3 0.05 -0.14 0.04 -0.04 2.79 2.69 1dx1A20 ASN 171 HD21 0.03 -0.21 -0.17 -0.04 7.03 6.64 1dx1A20 ASN 171 HD22 0.03 0.09 -0.01 -0.04 7.74 7.81 1dx1A20 GLN 172 H 0.04 0.30 0.09 -0.55 8.47 8.36 1dx1A20 GLN 172 HA -0.15 0.10 0.12 -0.75 4.36 3.68 1dx1A20 GLN 172 HB2 0.06 0.10 0.13 -0.04 2.15 2.40 1dx1A20 GLN 172 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 1dx1A20 GLN 172 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.29 1dx1A20 GLN 172 HG3 0.04 0.07 0.00 -0.04 2.39 2.46 1dx1A20 GLN 172 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 1dx1A20 GLN 172 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 1dx1A20 ASN 173 H -0.00 0.13 0.06 -0.55 8.53 8.17 1dx1A20 ASN 173 HA -0.05 0.12 0.38 -0.75 4.76 4.46 1dx1A20 ASN 173 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 1dx1A20 ASN 173 HB3 -0.01 0.04 0.05 -0.04 2.79 2.82 1dx1A20 ASN 173 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1dx1A20 ASN 173 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1dx1A20 ASN 174 H 0.01 0.19 0.06 -0.55 8.53 8.25 1dx1A20 ASN 174 HA 0.05 0.07 0.50 -0.75 4.76 4.61 1dx1A20 ASN 174 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 1dx1A20 ASN 174 HB3 0.04 0.07 0.18 -0.04 2.79 3.04 1dx1A20 ASN 174 HD21 0.06 0.02 0.03 -0.04 7.03 7.10 1dx1A20 ASN 174 HD22 0.05 0.03 -0.01 -0.04 7.74 7.76 1dx1A20 PHE 175 H 0.04 0.64 -0.23 -0.55 8.34 8.24 1dx1A20 PHE 175 HA -0.10 0.01 0.38 -0.75 4.62 4.16 1dx1A20 PHE 175 HB2 -0.19 -0.04 -0.03 -0.04 3.15 2.84 1dx1A20 PHE 175 HB3 -0.35 0.10 -0.18 -0.04 3.06 2.58 1dx1A20 PHE 175 HD2 -0.46 0.04 -0.02 -0.04 7.28 6.81 1dx1A20 PHE 175 HE2 -0.23 0.00 -0.12 -0.04 7.38 7.00 1dx1A20 PHE 175 HZ -0.30 0.12 -0.15 -0.04 7.32 6.94 1dx1A20 VAL 176 H -0.43 0.44 -0.19 -0.55 8.24 7.50 1dx1A20 VAL 176 HA -1.08 0.02 0.33 -0.75 4.13 2.65 1dx1A20 VAL 176 HB -0.22 0.12 0.18 -0.04 2.12 2.16 1dx1A20 VAL 176 HG13 -0.20 -0.00 0.04 -0.04 0.97 0.77 1dx1A20 VAL 176 HG23 -0.21 0.05 0.07 -0.04 0.95 0.82 1dx1A20 HIS 177 H -0.10 0.35 -0.19 -0.55 8.41 7.93 1dx1A20 HIS 177 HA -0.14 0.01 0.44 -0.75 4.63 4.18 1dx1A20 HIS 177 HB2 -0.09 0.02 0.14 -0.04 3.26 3.29 1dx1A20 HIS 177 HB3 -0.08 0.10 0.16 -0.04 3.20 3.34 1dx1A20 HIS 177 HD2 -0.07 -0.05 0.13 -0.04 6.97 6.94 1dx1A20 HIS 177 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1dx1A20 ASP 178 H -0.14 0.60 -0.10 -0.55 8.40 8.21 1dx1A20 ASP 178 HA -0.15 0.03 0.52 -0.75 4.63 4.28 1dx1A20 ASP 178 HB2 -0.02 0.09 0.11 -0.04 2.71 2.85 1dx1A20 ASP 178 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1dx1A20 CYS 179 H -0.23 0.71 0.08 -0.55 8.50 8.52 1dx1A20 CYS 179 HA 0.11 0.06 0.49 -0.75 4.58 4.48 1dx1A20 CYS 179 HB2 -0.09 -0.05 0.12 -0.04 2.97 2.91 1dx1A20 CYS 179 HB3 -0.56 0.13 0.22 -0.04 2.97 2.71 1dx1A20 VAL 180 H -0.17 0.70 -0.01 -0.55 8.24 8.21 1dx1A20 VAL 180 HA -0.05 -0.01 0.49 -0.75 4.13 3.80 1dx1A20 VAL 180 HB -0.04 0.05 0.18 -0.04 2.12 2.28 1dx1A20 VAL 180 HG13 -0.04 -0.01 0.00 -0.04 0.97 0.88 1dx1A20 VAL 180 HG23 -0.12 -0.02 -0.01 -0.04 0.95 0.76 1dx1A20 ASN 181 H -0.07 0.56 -0.18 -0.55 8.53 8.29 1dx1A20 ASN 181 HA -0.03 -0.05 0.34 -0.75 4.76 4.27 1dx1A20 ASN 181 HB2 -0.21 0.10 0.21 -0.04 2.88 2.94 1dx1A20 ASN 181 HB3 -0.12 0.14 0.21 -0.04 2.79 2.98 1dx1A20 ASN 181 HD21 -0.06 0.05 -0.20 -0.04 7.03 6.78 1dx1A20 ASN 181 HD22 -0.05 -0.04 -0.09 -0.04 7.74 7.52 1dx1A20 ILE 182 H -0.04 0.69 -0.10 -0.55 8.25 8.24 1dx1A20 ILE 182 HA -0.12 -0.03 0.47 -0.75 4.18 3.75 1dx1A20 ILE 182 HB 0.00 0.20 0.20 -0.04 1.89 2.26 1dx1A20 ILE 182 HG12 -0.32 -0.05 -0.07 -0.04 1.49 1.01 1dx1A20 ILE 182 HG13 -0.39 -0.06 -0.00 -0.04 1.21 0.72 1dx1A20 ILE 182 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.50 1dx1A20 ILE 182 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.87 1dx1A20 THR 183 H 0.01 0.74 -0.00 -0.55 8.28 8.47 1dx1A20 THR 183 HA 0.12 -0.04 0.39 -0.75 4.39 4.11 1dx1A20 THR 183 HB 0.02 0.05 0.24 -0.04 4.32 4.59 1dx1A20 THR 183 HG23 0.06 0.00 0.03 -0.04 1.22 1.27 1dx1A20 VAL 184 H -0.00 0.72 0.06 -0.55 8.24 8.47 1dx1A20 VAL 184 HA 0.02 -0.01 0.47 -0.75 4.13 3.85 1dx1A20 VAL 184 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1dx1A20 VAL 184 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1dx1A20 VAL 184 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 1dx1A20 LYS 185 H -0.01 0.77 -0.11 -0.55 8.42 8.52 1dx1A20 LYS 185 HA 0.02 -0.05 0.23 -0.75 4.32 3.76 1dx1A20 LYS 185 HB2 -0.03 0.10 0.15 -0.04 1.87 2.04 1dx1A20 LYS 185 HB3 -0.06 0.04 0.21 -0.04 1.79 1.94 1dx1A20 LYS 185 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 1dx1A20 LYS 185 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1dx1A20 LYS 185 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1dx1A20 LYS 185 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.55 1dx1A20 LYS 185 HE2 -0.13 0.06 -0.02 -0.04 2.99 2.86 1dx1A20 LYS 185 HE3 -0.07 -0.03 -0.11 -0.04 2.99 2.73 1dx1A20 GLU 186 H -0.01 0.77 -0.05 -0.55 8.60 8.76 1dx1A20 GLU 186 HA 0.01 -0.04 0.50 -0.75 4.29 4.00 1dx1A20 GLU 186 HB2 0.07 0.18 0.21 -0.04 2.09 2.51 1dx1A20 GLU 186 HB3 0.14 -0.03 0.03 -0.04 1.99 2.10 1dx1A20 GLU 186 HG2 -0.14 -0.03 0.06 -0.04 2.34 2.19 1dx1A20 GLU 186 HG3 -0.21 -0.01 0.01 -0.04 2.34 2.09 1dx1A20 HIS 187 H 0.20 0.72 -0.04 -0.55 8.41 8.74 1dx1A20 HIS 187 HA 0.13 -0.03 0.22 -0.75 4.63 4.19 1dx1A20 HIS 187 HB2 0.10 0.12 0.16 -0.04 3.26 3.59 1dx1A20 HIS 187 HB3 0.11 -0.00 0.06 -0.04 3.20 3.33 1dx1A20 HIS 187 HD2 0.11 -0.05 -0.04 -0.04 6.97 6.95 1dx1A20 HIS 187 HE1 0.25 0.24 -0.45 -0.04 7.75 7.75 1dx1A20 THR 188 H 0.15 0.66 -0.29 -0.55 8.28 8.25 1dx1A20 THR 188 HA 0.36 0.01 0.60 -0.75 4.39 4.60 1dx1A20 THR 188 HB 0.08 0.06 -0.02 -0.04 4.32 4.40 1dx1A20 THR 188 HG23 0.15 -0.04 0.03 -0.04 1.22 1.32 1dx1A20 VAL 189 H 0.07 0.53 -0.01 -0.55 8.24 8.28 1dx1A20 VAL 189 HA 0.03 0.08 0.84 -0.75 4.13 4.32 1dx1A20 VAL 189 HB 0.02 0.10 0.23 -0.04 2.12 2.43 1dx1A20 VAL 189 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1dx1A20 VAL 189 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 1dx1A20 THR 190 H 0.02 0.82 0.20 -0.55 8.28 8.77 1dx1A20 THR 190 HA -0.01 0.02 0.22 -0.75 4.39 3.86 1dx1A20 THR 190 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1dx1A20 THR 190 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 1dx1A20 THR 191 H -0.03 0.23 -0.57 -0.55 8.28 7.35 1dx1A20 THR 191 HA -0.18 0.10 0.30 -0.75 4.39 3.86 1dx1A20 THR 191 HB -0.35 0.14 0.03 -0.04 4.32 4.10 1dx1A20 THR 191 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.24 1dx1A20 THR 192 H -0.03 0.20 -0.18 -0.55 8.28 7.71 1dx1A20 THR 192 HA -0.04 0.21 0.30 -0.75 4.39 4.11 1dx1A20 THR 192 HB 0.01 0.07 0.14 -0.04 4.32 4.49 1dx1A20 THR 192 HG23 0.00 -0.02 0.08 -0.04 1.22 1.25 1dx1A20 THR 193 H -0.02 0.63 -0.38 -0.55 8.28 7.96 1dx1A20 THR 193 HA -0.01 0.05 0.65 -0.75 4.39 4.32 1dx1A20 THR 193 HB -0.00 0.07 -0.02 -0.04 4.32 4.32 1dx1A20 THR 193 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.04 1dx1A20 LYS 194 H -0.04 0.54 -0.26 -0.55 8.42 8.10 1dx1A20 LYS 194 HA -0.02 0.09 0.71 -0.75 4.32 4.34 1dx1A20 LYS 194 HB2 -0.05 0.16 0.19 -0.04 1.87 2.13 1dx1A20 LYS 194 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.83 1dx1A20 LYS 194 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1dx1A20 LYS 194 HG3 -0.02 0.03 -0.21 -0.04 1.46 1.21 1dx1A20 LYS 194 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1dx1A20 LYS 194 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.61 1dx1A20 LYS 194 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1dx1A20 LYS 194 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1dx1A20 GLY 195 H -0.03 0.22 -0.23 -0.55 8.43 7.85 1dx1A20 GLY 195 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.75 1dx1A20 GLY 195 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 1dx1A20 GLU 196 H -0.08 0.38 -0.32 -0.55 8.60 8.04 1dx1A20 GLU 196 HA -0.10 0.13 0.72 -0.75 4.29 4.29 1dx1A20 GLU 196 HB2 -0.13 0.17 0.04 -0.04 2.09 2.12 1dx1A20 GLU 196 HB3 -0.22 -0.26 -0.13 -0.04 1.99 1.33 1dx1A20 GLU 196 HG2 -0.22 -0.10 0.16 -0.04 2.34 2.15 1dx1A20 GLU 196 HG3 -0.14 0.04 0.05 -0.04 2.34 2.25 1dx1A20 ASN 197 H -0.23 0.28 0.16 -0.55 8.53 8.19 1dx1A20 ASN 197 HA -0.11 0.09 0.43 -0.75 4.76 4.42 1dx1A20 ASN 197 HB2 -0.04 0.10 -0.28 -0.04 2.88 2.62 1dx1A20 ASN 197 HB3 -0.02 -0.03 -0.09 -0.04 2.79 2.61 1dx1A20 ASN 197 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 1dx1A20 ASN 197 HD22 0.06 -0.00 0.11 -0.04 7.74 7.87 1dx1A20 PHE 198 H 0.11 0.21 0.18 -0.55 8.34 8.29 1dx1A20 PHE 198 HA 0.09 0.17 0.87 -0.75 4.62 4.99 1dx1A20 PHE 198 HB2 0.05 0.02 0.03 -0.04 3.15 3.21 1dx1A20 PHE 198 HB3 0.06 -0.05 0.07 -0.04 3.06 3.10 1dx1A20 PHE 198 HD2 0.13 -0.06 0.03 -0.04 7.28 7.34 1dx1A20 PHE 198 HE2 0.25 0.15 -0.04 -0.04 7.38 7.71 1dx1A20 PHE 198 HZ 0.35 0.26 0.08 -0.04 7.32 7.97 1dx1A20 THR 199 H 0.30 0.12 0.20 -0.55 8.28 8.35 1dx1A20 THR 199 HA 0.10 0.26 0.80 -0.75 4.39 4.80 1dx1A20 THR 199 HB 0.09 -0.13 0.12 -0.04 4.32 4.36 1dx1A20 THR 199 HG23 0.09 0.05 -0.02 -0.04 1.22 1.30 1dx1A20 GLU 200 H 0.05 0.24 0.16 -0.55 8.60 8.50 1dx1A20 GLU 200 HA 0.01 0.12 0.31 -0.75 4.29 3.97 1dx1A20 GLU 200 HB2 0.02 0.08 0.15 -0.04 2.09 2.29 1dx1A20 GLU 200 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 1dx1A20 GLU 200 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1dx1A20 GLU 200 HG3 0.00 0.07 0.04 -0.04 2.34 2.40 1dx1A20 THR 201 H 0.03 0.10 -0.08 -0.55 8.28 7.79 1dx1A20 THR 201 HA 0.01 0.10 0.39 -0.75 4.39 4.14 1dx1A20 THR 201 HB 0.08 -0.02 0.04 -0.04 4.32 4.39 1dx1A20 THR 201 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1dx1A20 ASP 202 H 0.05 0.10 -0.40 -0.55 8.40 7.60 1dx1A20 ASP 202 HA -0.31 0.08 0.31 -0.75 4.63 3.95 1dx1A20 ASP 202 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 1dx1A20 ASP 202 HB3 -0.24 0.13 0.02 -0.04 2.70 2.57 1dx1A20 ILE 203 H -0.13 0.44 -0.07 -0.55 8.25 7.93 1dx1A20 ILE 203 HA -0.31 0.07 0.39 -0.75 4.18 3.57 1dx1A20 ILE 203 HB -0.07 0.03 0.11 -0.04 1.89 1.92 1dx1A20 ILE 203 HG12 -0.22 0.01 -0.04 -0.04 1.49 1.20 1dx1A20 ILE 203 HG13 -0.04 0.09 -0.04 -0.04 1.21 1.18 1dx1A20 ILE 203 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 1dx1A20 ILE 203 HD13 0.05 0.01 -0.06 -0.04 0.88 0.83 1dx1A20 LYS 204 H -0.10 0.60 -0.05 -0.55 8.42 8.32 1dx1A20 LYS 204 HA -0.08 0.00 0.39 -0.75 4.32 3.87 1dx1A20 LYS 204 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 1dx1A20 LYS 204 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.67 1dx1A20 LYS 204 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.40 1dx1A20 LYS 204 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1dx1A20 LYS 204 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1dx1A20 LYS 204 HD3 -0.01 -0.03 -0.23 -0.04 1.68 1.37 1dx1A20 LYS 204 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1dx1A20 LYS 204 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1dx1A20 MET 205 H -0.17 0.51 -0.27 -0.55 8.47 7.98 1dx1A20 MET 205 HA -0.05 -0.01 0.58 -0.75 4.52 4.28 1dx1A20 MET 205 HB2 -0.60 0.12 0.22 -0.04 2.15 1.86 1dx1A20 MET 205 HB3 -0.33 -0.00 0.01 -0.04 2.03 1.67 1dx1A20 MET 205 HG2 0.15 -0.07 0.04 -0.04 2.63 2.71 1dx1A20 MET 205 HG3 -0.02 -0.00 -0.06 -0.04 2.56 2.43 1dx1A20 MET 205 HE3 0.26 -0.03 -0.08 -0.04 2.10 2.20 1dx1A20 MET 206 H -0.46 0.69 0.03 -0.55 8.47 8.19 1dx1A20 MET 206 HA -0.22 0.02 0.25 -0.75 4.52 3.82 1dx1A20 MET 206 HB2 -0.32 0.06 0.22 -0.04 2.15 2.08 1dx1A20 MET 206 HB3 -0.19 -0.03 0.05 -0.04 2.03 1.81 1dx1A20 MET 206 HG2 -0.25 -0.02 0.10 -0.04 2.63 2.42 1dx1A20 MET 206 HG3 -0.84 0.10 0.12 -0.04 2.56 1.90 1dx1A20 MET 206 HE3 -0.86 -0.04 -0.18 -0.04 2.10 0.99 1dx1A20 GLU 207 H -0.16 0.67 -0.05 -0.55 8.60 8.52 1dx1A20 GLU 207 HA -0.08 -0.02 0.38 -0.75 4.29 3.81 1dx1A20 GLU 207 HB2 -0.09 0.10 0.17 -0.04 2.09 2.22 1dx1A20 GLU 207 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.86 1dx1A20 GLU 207 HG2 -0.09 0.00 0.07 -0.04 2.34 2.29 1dx1A20 GLU 207 HG3 -0.07 -0.04 -0.06 -0.04 2.34 2.14 1dx1A20 ARG 208 H -0.11 0.47 -0.12 -0.55 8.46 8.16 1dx1A20 ARG 208 HA -0.09 -0.02 0.40 -0.75 4.34 3.88 1dx1A20 ARG 208 HB2 -0.10 0.12 0.18 -0.04 1.90 2.05 1dx1A20 ARG 208 HB3 -0.14 0.03 0.04 -0.04 1.80 1.69 1dx1A20 ARG 208 HG2 -0.09 -0.04 0.06 -0.04 1.67 1.56 1dx1A20 ARG 208 HG3 -0.11 0.00 0.04 -0.04 1.67 1.56 1dx1A20 ARG 208 HD2 -0.11 0.04 -0.07 -0.04 3.22 3.04 1dx1A20 ARG 208 HD3 -0.08 -0.04 0.07 -0.04 3.22 3.11 1dx1A20 VAL 209 H -0.12 0.73 -0.00 -0.55 8.24 8.30 1dx1A20 VAL 209 HA -0.07 0.03 0.54 -0.75 4.13 3.88 1dx1A20 VAL 209 HB -0.15 0.10 0.01 -0.04 2.12 2.04 1dx1A20 VAL 209 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1dx1A20 VAL 209 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.91 1dx1A20 VAL 210 H -0.07 0.72 -0.03 -0.55 8.24 8.31 1dx1A20 VAL 210 HA -0.03 0.03 0.33 -0.75 4.13 3.70 1dx1A20 VAL 210 HB -0.07 0.14 0.17 -0.04 2.12 2.32 1dx1A20 VAL 210 HG13 -0.04 -0.04 -0.02 -0.04 0.97 0.84 1dx1A20 VAL 210 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 1dx1A20 GLU 211 H -0.08 0.60 -0.08 -0.55 8.60 8.50 1dx1A20 GLU 211 HA -0.11 -0.05 0.40 -0.75 4.29 3.78 1dx1A20 GLU 211 HB2 -0.09 0.14 0.18 -0.04 2.09 2.28 1dx1A20 GLU 211 HB3 -0.08 0.15 0.22 -0.04 1.99 2.24 1dx1A20 GLU 211 HG2 -0.08 -0.03 -0.07 -0.04 2.34 2.11 1dx1A20 GLU 211 HG3 -0.10 -0.06 0.04 -0.04 2.34 2.18 1dx1A20 GLN 212 H -0.06 0.57 -0.17 -0.55 8.47 8.27 1dx1A20 GLN 212 HA -0.03 -0.04 0.36 -0.75 4.36 3.90 1dx1A20 GLN 212 HB2 -0.03 0.24 0.22 -0.04 2.15 2.55 1dx1A20 GLN 212 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 1dx1A20 GLN 212 HG2 -0.05 0.03 0.08 -0.04 2.40 2.42 1dx1A20 GLN 212 HG3 -0.04 0.01 0.02 -0.04 2.39 2.34 1dx1A20 GLN 212 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1dx1A20 GLN 212 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.60 1dx1A20 MET 213 H -0.02 0.56 -0.02 -0.55 8.47 8.45 1dx1A20 MET 213 HA 0.01 0.00 0.40 -0.75 4.52 4.18 1dx1A20 MET 213 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.02 1dx1A20 MET 213 HB3 0.02 0.06 0.04 -0.04 2.03 2.10 1dx1A20 MET 213 HG2 -0.01 0.17 0.14 -0.04 2.63 2.88 1dx1A20 MET 213 HG3 -0.00 -0.06 -0.18 -0.04 2.56 2.28 1dx1A20 MET 213 HE3 0.01 0.01 -0.35 -0.04 2.10 1.73 1dx1A20 CYS 214 H -0.04 0.72 -0.27 -0.55 8.50 8.36 1dx1A20 CYS 214 HA -0.08 -0.04 0.41 -0.75 4.58 4.12 1dx1A20 CYS 214 HB2 -0.10 0.03 0.02 -0.04 2.97 2.88 1dx1A20 CYS 214 HB3 -0.14 0.16 0.21 -0.04 2.97 3.16 1dx1A20 ILE 215 H -0.02 0.68 0.06 -0.55 8.25 8.41 1dx1A20 ILE 215 HA 0.21 -0.04 0.40 -0.75 4.18 3.99 1dx1A20 ILE 215 HB 0.01 0.15 0.13 -0.04 1.89 2.14 1dx1A20 ILE 215 HG12 -0.03 -0.10 0.06 -0.04 1.49 1.38 1dx1A20 ILE 215 HG13 -0.07 0.15 0.17 -0.04 1.21 1.42 1dx1A20 ILE 215 HG23 0.06 -0.03 0.01 -0.04 0.93 0.92 1dx1A20 ILE 215 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.73 1dx1A20 THR 216 H 0.02 0.49 -0.35 -0.55 8.28 7.90 1dx1A20 THR 216 HA 0.03 -0.01 0.38 -0.75 4.39 4.03 1dx1A20 THR 216 HB 0.01 0.15 0.19 -0.04 4.32 4.63 1dx1A20 THR 216 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1dx1A20 GLN 217 H 0.00 0.62 0.01 -0.55 8.47 8.55 1dx1A20 GLN 217 HA 0.02 0.02 0.53 -0.75 4.36 4.17 1dx1A20 GLN 217 HB2 -0.10 0.12 0.17 -0.04 2.15 2.30 1dx1A20 GLN 217 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.96 1dx1A20 GLN 217 HG2 0.03 0.06 0.08 -0.04 2.40 2.53 1dx1A20 GLN 217 HG3 0.11 -0.05 0.06 -0.04 2.39 2.47 1dx1A20 GLN 217 HE21 0.16 0.01 -0.00 -0.04 6.97 7.09 1dx1A20 GLN 217 HE22 0.07 0.00 0.00 -0.04 7.69 7.73 1dx1A20 TYR 218 H 0.08 0.56 -0.21 -0.55 8.29 8.17 1dx1A20 TYR 218 HA -0.20 -0.05 0.34 -0.75 4.56 3.90 1dx1A20 TYR 218 HB2 -0.42 0.04 0.06 -0.04 3.06 2.69 1dx1A20 TYR 218 HB3 -0.02 0.12 0.12 -0.04 2.98 3.16 1dx1A20 TYR 218 HD2 -0.76 0.06 -0.13 -0.04 7.15 6.29 1dx1A20 TYR 218 HE2 -0.41 0.03 -0.04 -0.04 6.85 6.40 1dx1A20 GLN 219 H 0.09 0.62 -0.17 -0.55 8.47 8.46 1dx1A20 GLN 219 HA 0.00 -0.02 0.47 -0.75 4.36 4.07 1dx1A20 GLN 219 HB2 0.03 0.17 0.23 -0.04 2.15 2.53 1dx1A20 GLN 219 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 1dx1A20 GLN 219 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 1dx1A20 GLN 219 HG3 0.10 0.12 0.05 -0.04 2.39 2.62 1dx1A20 GLN 219 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1dx1A20 GLN 219 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1dx1A20 ARG 220 H -0.00 0.49 -0.09 -0.55 8.46 8.31 1dx1A20 ARG 220 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1dx1A20 ARG 220 HB2 0.01 0.15 0.22 -0.04 1.90 2.24 1dx1A20 ARG 220 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 1dx1A20 ARG 220 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1dx1A20 ARG 220 HG3 0.01 0.09 0.10 -0.04 1.67 1.82 1dx1A20 ARG 220 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1dx1A20 ARG 220 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1dx1A20 GLU 221 H -0.07 0.67 -0.04 -0.55 8.60 8.62 1dx1A20 GLU 221 HA -0.03 0.01 0.44 -0.75 4.29 3.95 1dx1A20 GLU 221 HB2 -0.24 0.07 0.15 -0.04 2.09 2.03 1dx1A20 GLU 221 HB3 -0.12 -0.10 0.06 -0.04 1.99 1.79 1dx1A20 GLU 221 HG2 0.03 0.08 0.04 -0.04 2.34 2.46 1dx1A20 GLU 221 HG3 0.13 -0.04 -0.10 -0.04 2.34 2.30 1dx1A20 SER 222 H -0.32 0.75 -0.07 -0.55 8.46 8.27 1dx1A20 SER 222 HA -0.17 -0.06 0.38 -0.75 4.49 3.88 1dx1A20 SER 222 HB2 -0.22 0.24 0.19 -0.04 3.95 4.12 1dx1A20 SER 222 HB3 -0.13 -0.04 -0.04 -0.04 3.93 3.68 1dx1A20 GLN 223 H -0.04 0.35 -0.54 -0.55 8.47 7.70 1dx1A20 GLN 223 HA 0.04 0.06 0.53 -0.75 4.36 4.25 1dx1A20 GLN 223 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 1dx1A20 GLN 223 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 1dx1A20 GLN 223 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.30 1dx1A20 GLN 223 HG3 -0.01 0.17 0.04 -0.04 2.39 2.55 1dx1A20 GLN 223 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1dx1A20 GLN 223 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 1dx1A20 ALA 224 H 0.02 0.33 -0.07 -0.55 8.40 8.12 1dx1A20 ALA 224 HA 0.02 0.03 0.43 -0.75 4.34 4.07 1dx1A20 ALA 224 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 1dx1A20 TYR 225 H 0.13 0.63 0.00 -0.55 8.29 8.50 1dx1A20 TYR 225 HA -0.02 -0.03 0.26 -0.75 4.56 4.02 1dx1A20 TYR 225 HB2 -0.09 0.07 0.03 -0.04 3.06 3.02 1dx1A20 TYR 225 HB3 -0.02 0.09 -0.01 -0.04 2.98 3.01 1dx1A20 TYR 225 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 1dx1A20 TYR 225 HE2 0.02 -0.06 -0.11 -0.04 6.85 6.65 1dx1A20 TYR 226 H 0.19 0.33 -0.70 -0.55 8.29 7.56 1dx1A20 TYR 226 HA -0.02 0.09 0.77 -0.75 4.56 4.65 1dx1A20 TYR 226 HB2 0.08 -0.02 -0.07 -0.04 3.06 3.01 1dx1A20 TYR 226 HB3 0.02 0.02 0.11 -0.04 2.98 3.10 1dx1A20 TYR 226 HD2 0.06 0.02 0.03 -0.04 7.15 7.22 1dx1A20 TYR 226 HE2 0.03 -0.03 0.02 -0.04 6.85 6.83 1dx1A20 GLN 227 H 0.02 0.44 -0.11 -0.55 8.47 8.27 1dx1A20 GLN 227 HA 0.03 0.06 0.39 -0.75 4.36 4.09 1dx1A20 GLN 227 HB2 0.00 0.17 0.22 -0.04 2.15 2.50 1dx1A20 GLN 227 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.97 1dx1A20 GLN 227 HG2 0.03 0.11 -0.06 -0.04 2.40 2.43 1dx1A20 GLN 227 HG3 0.01 -0.10 -0.10 -0.04 2.39 2.16 1dx1A20 GLN 227 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1dx1A20 GLN 227 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62