============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 15 0.900 -14.268 29.273 -1.850 -99.200 -91.000 HIS 22 0.900 -13.881 18.460 1.394 -99.200 -91.000 TYR 26 0.840 -10.673 26.098 3.920 -99.200 -91.000 TYR 28 0.840 -3.549 20.526 9.513 -99.200 -91.000 TYR 37 0.840 -1.168 40.045 7.741 -99.200 -91.000 HIS 38 0.900 -0.633 38.898 12.806 -99.200 -91.000 TYR 51 0.840 5.132 22.741 7.690 -99.200 -91.000 TYR 58 0.840 -5.705 22.785 14.269 -99.200 -91.000 HIS 71 0.900 -4.954 16.118 -0.625 -99.200 -91.000 TRP 77 1.040 -0.727 25.290 -9.487 -99.200 -91.000 TRP6 77 1.020 -0.951 27.084 -7.957 -99.200 -91.000 PHE 89 1.000 -1.498 34.391 -5.564 -99.200 -91.000 TYR 91 0.840 0.660 34.234 -18.986 -99.200 -91.000 PHE 105 1.000 -1.226 28.155 -1.434 -99.200 -91.000 HIS 117 0.900 -5.236 49.868 -1.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fc3A1 ASN 140 HA 0.01 -0.03 0.20 -0.75 4.76 4.19 1fc3A1 ASN 140 HB2 0.01 0.03 0.06 -0.04 2.88 2.93 1fc3A1 ASN 140 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1fc3A1 ASN 140 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1fc3A1 ASN 140 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1fc3A1 LYS 141 H 0.03 0.27 0.10 -0.55 8.42 8.26 1fc3A1 LYS 141 HA 0.02 -0.01 0.32 -0.75 4.32 3.90 1fc3A1 LYS 141 HB2 0.05 0.04 0.10 -0.04 1.87 2.03 1fc3A1 LYS 141 HB3 0.08 0.01 -0.14 -0.04 1.79 1.70 1fc3A1 LYS 141 HG2 0.07 0.03 0.02 -0.04 1.46 1.54 1fc3A1 LYS 141 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 1fc3A1 LYS 141 HD2 0.04 0.02 0.06 -0.04 1.69 1.77 1fc3A1 LYS 141 HD3 0.06 0.01 0.02 -0.04 1.68 1.74 1fc3A1 LYS 141 HE2 0.07 0.03 -0.00 -0.04 2.99 3.04 1fc3A1 LYS 141 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 1fc3A1 PRO 142 HA 0.07 0.12 0.57 -0.51 4.44 4.69 1fc3A1 PRO 142 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1fc3A1 PRO 142 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1fc3A1 PRO 142 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 1fc3A1 PRO 142 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 1fc3A1 PRO 142 HD2 0.03 0.11 -0.30 -0.04 3.68 3.48 1fc3A1 PRO 142 HD3 0.04 0.10 -0.03 -0.04 3.65 3.72 1fc3A1 LYS 143 H 0.02 0.32 -0.01 -0.55 8.42 8.19 1fc3A1 LYS 143 HA 0.01 0.09 0.58 -0.75 4.32 4.25 1fc3A1 LYS 143 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 1fc3A1 LYS 143 HB3 0.01 0.09 0.13 -0.04 1.79 1.99 1fc3A1 LYS 143 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 1fc3A1 LYS 143 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1fc3A1 LYS 143 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1fc3A1 LYS 143 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1fc3A1 LYS 143 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1fc3A1 LYS 143 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1fc3A1 ASN 144 H 0.00 0.48 -0.06 -0.55 8.53 8.40 1fc3A1 ASN 144 HA -0.01 0.03 0.48 -0.75 4.76 4.50 1fc3A1 ASN 144 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 1fc3A1 ASN 144 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.70 1fc3A1 ASN 144 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1fc3A1 ASN 144 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.55 1fc3A1 LEU 145 H -0.03 0.48 -0.32 -0.55 8.37 7.94 1fc3A1 LEU 145 HA -0.17 0.05 0.44 -0.75 4.35 3.92 1fc3A1 LEU 145 HB2 -0.09 0.21 0.22 -0.04 1.64 1.94 1fc3A1 LEU 145 HB3 -0.07 0.06 0.08 -0.04 1.64 1.66 1fc3A1 LEU 145 HG -0.60 0.03 0.01 -0.04 1.64 1.04 1fc3A1 LEU 145 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.67 1fc3A1 LEU 145 HD23 -0.59 -0.02 -0.01 -0.04 0.89 0.23 1fc3A1 ASP 146 H -0.03 0.46 -0.11 -0.55 8.40 8.17 1fc3A1 ASP 146 HA -0.04 0.02 0.52 -0.75 4.63 4.38 1fc3A1 ASP 146 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1fc3A1 ASP 146 HB3 0.00 0.08 0.15 -0.04 2.70 2.89 1fc3A1 ALA 147 H -0.02 0.61 -0.16 -0.55 8.40 8.29 1fc3A1 ALA 147 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1fc3A1 ALA 147 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1fc3A1 SER 148 H -0.05 0.53 -0.21 -0.55 8.46 8.18 1fc3A1 SER 148 HA -0.03 0.01 0.43 -0.75 4.49 4.14 1fc3A1 SER 148 HB2 -0.06 0.00 0.11 -0.04 3.95 3.97 1fc3A1 SER 148 HB3 -0.10 0.07 0.17 -0.04 3.93 4.03 1fc3A1 ILE 149 H -0.08 0.67 0.03 -0.55 8.25 8.32 1fc3A1 ILE 149 HA -0.04 0.00 0.51 -0.75 4.18 3.91 1fc3A1 ILE 149 HB -0.06 0.06 0.18 -0.04 1.89 2.03 1fc3A1 ILE 149 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.28 1fc3A1 ILE 149 HG13 -0.13 0.15 0.09 -0.04 1.21 1.27 1fc3A1 ILE 149 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1fc3A1 ILE 149 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 1fc3A1 THR 150 H -0.04 0.72 -0.09 -0.55 8.28 8.33 1fc3A1 THR 150 HA -0.11 -0.03 0.51 -0.75 4.39 4.01 1fc3A1 THR 150 HB 0.00 0.13 0.13 -0.04 4.32 4.53 1fc3A1 THR 150 HG23 0.11 -0.02 -0.08 -0.04 1.22 1.18 1fc3A1 SER 151 H 0.00 0.56 -0.22 -0.55 8.46 8.26 1fc3A1 SER 151 HA 0.06 -0.01 0.44 -0.75 4.49 4.22 1fc3A1 SER 151 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 1fc3A1 SER 151 HB3 0.00 0.13 0.21 -0.04 3.93 4.23 1fc3A1 ILE 152 H 0.02 0.53 -0.13 -0.55 8.25 8.12 1fc3A1 ILE 152 HA 0.02 0.07 0.47 -0.75 4.18 3.99 1fc3A1 ILE 152 HB 0.01 0.00 0.20 -0.04 1.89 2.06 1fc3A1 ILE 152 HG12 -0.07 0.00 0.02 -0.04 1.49 1.41 1fc3A1 ILE 152 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.16 1fc3A1 ILE 152 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 1fc3A1 ILE 152 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1fc3A1 ILE 153 H 0.07 0.61 -0.00 -0.55 8.25 8.38 1fc3A1 ILE 153 HA 0.21 0.05 0.42 -0.75 4.18 4.11 1fc3A1 ILE 153 HB 0.22 -0.07 0.05 -0.04 1.89 2.06 1fc3A1 ILE 153 HG12 -0.04 0.22 0.14 -0.04 1.49 1.77 1fc3A1 ILE 153 HG13 0.07 0.08 -0.08 -0.04 1.21 1.24 1fc3A1 ILE 153 HG23 0.15 0.01 -0.01 -0.04 0.93 1.05 1fc3A1 ILE 153 HD13 -0.35 -0.05 -0.05 -0.04 0.88 0.39 1fc3A1 HIS 154 H 0.23 0.49 -0.28 -0.55 8.41 8.31 1fc3A1 HIS 154 HA 0.18 0.19 0.49 -0.75 4.63 4.74 1fc3A1 HIS 154 HB2 0.21 -0.05 0.11 -0.04 3.26 3.48 1fc3A1 HIS 154 HB3 0.10 0.18 0.16 -0.04 3.20 3.59 1fc3A1 HIS 154 HD2 0.03 0.06 -0.17 -0.04 6.97 6.85 1fc3A1 HIS 154 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.65 1fc3A1 GLU 155 H 0.13 0.36 -0.29 -0.55 8.60 8.25 1fc3A1 GLU 155 HA -0.07 0.00 0.48 -0.75 4.29 3.95 1fc3A1 GLU 155 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1fc3A1 GLU 155 HB3 0.04 0.11 0.23 -0.04 1.99 2.32 1fc3A1 GLU 155 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.23 1fc3A1 GLU 155 HG3 -0.03 0.01 -0.16 -0.04 2.34 2.12 1fc3A1 ILE 156 H 0.08 0.49 -0.10 -0.55 8.25 8.17 1fc3A1 ILE 156 HA 0.02 0.01 0.40 -0.75 4.18 3.86 1fc3A1 ILE 156 HB 0.23 0.09 0.15 -0.04 1.89 2.32 1fc3A1 ILE 156 HG12 0.25 -0.04 0.02 -0.04 1.49 1.67 1fc3A1 ILE 156 HG13 0.13 0.32 0.11 -0.04 1.21 1.73 1fc3A1 ILE 156 HG23 0.38 -0.03 -0.11 -0.04 0.93 1.13 1fc3A1 ILE 156 HD13 0.29 -0.05 -0.08 -0.04 0.88 0.99 1fc3A1 GLY 157 H 0.01 0.15 -0.55 -0.55 8.43 7.49 1fc3A1 GLY 157 HA2 -0.10 0.05 0.16 -0.51 4.01 3.61 1fc3A1 GLY 157 HA3 -0.04 0.22 0.81 -0.51 4.01 4.49 1fc3A1 VAL 158 H 0.12 0.55 0.16 -0.55 8.24 8.52 1fc3A1 VAL 158 HA 0.05 0.12 0.67 -0.75 4.13 4.21 1fc3A1 VAL 158 HB 0.27 -0.05 -0.05 -0.04 2.12 2.24 1fc3A1 VAL 158 HG13 0.15 0.00 -0.12 -0.04 0.97 0.96 1fc3A1 VAL 158 HG23 0.15 0.03 -0.08 -0.04 0.95 1.01 1fc3A1 PRO 159 HA -0.00 0.16 0.53 -0.51 4.44 4.62 1fc3A1 PRO 159 HB2 0.02 -0.15 0.01 -0.04 2.28 2.12 1fc3A1 PRO 159 HB3 0.03 0.13 0.06 -0.04 2.02 2.20 1fc3A1 PRO 159 HG2 -0.23 -0.15 0.04 -0.04 2.03 1.64 1fc3A1 PRO 159 HG3 -0.04 0.09 0.06 -0.04 2.03 2.10 1fc3A1 PRO 159 HD2 -0.04 -0.03 0.23 -0.04 3.68 3.79 1fc3A1 PRO 159 HD3 -0.03 0.44 0.26 -0.04 3.65 4.29 1fc3A1 ALA 160 H -0.12 0.16 0.15 -0.55 8.40 8.04 1fc3A1 ALA 160 HA -1.71 0.21 0.18 -0.75 4.34 2.26 1fc3A1 ALA 160 HB3 -0.48 0.02 0.07 -0.04 1.41 0.98 1fc3A1 HIS 161 H -0.03 0.06 -0.20 -0.55 8.41 7.70 1fc3A1 HIS 161 HA -0.13 0.25 0.76 -0.75 4.63 4.77 1fc3A1 HIS 161 HB2 -0.06 0.01 0.13 -0.04 3.26 3.31 1fc3A1 HIS 161 HB3 -0.08 -0.00 0.03 -0.04 3.20 3.11 1fc3A1 HIS 161 HD2 -0.03 -0.01 -0.12 -0.04 6.97 6.76 1fc3A1 HIS 161 HE1 -0.03 0.05 -0.03 -0.04 7.75 7.70 1fc3A1 ILE 162 H -0.38 0.26 -0.29 -0.55 8.25 7.30 1fc3A1 ILE 162 HA -0.18 0.21 0.85 -0.75 4.18 4.31 1fc3A1 ILE 162 HB -0.07 -0.07 0.09 -0.04 1.89 1.80 1fc3A1 ILE 162 HG12 -0.16 0.27 0.05 -0.04 1.49 1.62 1fc3A1 ILE 162 HG13 -0.05 -0.31 -0.15 -0.04 1.21 0.66 1fc3A1 ILE 162 HG23 -0.45 0.02 -0.08 -0.04 0.93 0.37 1fc3A1 ILE 162 HD13 -0.05 0.03 0.01 -0.04 0.88 0.83 1fc3A1 LYS 163 H -0.16 0.20 0.16 -0.55 8.42 8.07 1fc3A1 LYS 163 HA -0.36 0.14 0.34 -0.75 4.32 3.69 1fc3A1 LYS 163 HB2 -0.25 -0.03 0.11 -0.04 1.87 1.66 1fc3A1 LYS 163 HB3 -0.76 0.01 0.03 -0.04 1.79 1.03 1fc3A1 LYS 163 HG2 -0.16 0.07 0.05 -0.04 1.46 1.37 1fc3A1 LYS 163 HG3 -0.13 0.01 0.11 -0.04 1.46 1.41 1fc3A1 LYS 163 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 1fc3A1 LYS 163 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 1fc3A1 LYS 163 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 1fc3A1 LYS 163 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 1fc3A1 GLY 164 H -0.14 0.14 -0.21 -0.55 8.43 7.67 1fc3A1 GLY 164 HA2 -0.14 -0.01 0.22 -0.51 4.01 3.57 1fc3A1 GLY 164 HA3 -0.05 0.21 0.11 -0.51 4.01 3.77 1fc3A1 TYR 165 H 0.01 0.40 -0.51 -0.55 8.29 7.63 1fc3A1 TYR 165 HA -0.02 0.07 0.41 -0.75 4.56 4.27 1fc3A1 TYR 165 HB2 -0.08 0.07 0.06 -0.04 3.06 3.07 1fc3A1 TYR 165 HB3 -0.10 0.09 0.08 -0.04 2.98 3.01 1fc3A1 TYR 165 HD2 -0.01 -0.00 -0.22 -0.04 7.15 6.88 1fc3A1 TYR 165 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 1fc3A1 LEU 166 H -0.03 0.29 -0.08 -0.55 8.37 8.00 1fc3A1 LEU 166 HA -0.03 0.07 0.53 -0.75 4.35 4.16 1fc3A1 LEU 166 HB2 -0.12 0.05 0.10 -0.04 1.64 1.63 1fc3A1 LEU 166 HB3 -0.39 0.07 0.09 -0.04 1.64 1.37 1fc3A1 LEU 166 HG -0.27 -0.04 -0.12 -0.04 1.64 1.17 1fc3A1 LEU 166 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1fc3A1 LEU 166 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.54 1fc3A1 TYR 167 H -0.31 0.50 -0.08 -0.55 8.29 7.85 1fc3A1 TYR 167 HA 0.01 0.07 0.35 -0.75 4.56 4.24 1fc3A1 TYR 167 HB2 -0.01 0.02 -0.01 -0.04 3.06 3.02 1fc3A1 TYR 167 HB3 0.03 -0.07 -0.01 -0.04 2.98 2.90 1fc3A1 TYR 167 HD2 -0.17 0.01 -0.11 -0.04 7.15 6.84 1fc3A1 TYR 167 HE2 -0.25 0.04 -0.10 -0.04 6.85 6.49 1fc3A1 LEU 168 H 0.06 0.60 -0.31 -0.55 8.37 8.18 1fc3A1 LEU 168 HA 0.14 -0.06 0.54 -0.75 4.35 4.21 1fc3A1 LEU 168 HB2 0.00 0.22 0.15 -0.04 1.64 1.97 1fc3A1 LEU 168 HB3 0.12 -0.03 -0.05 -0.04 1.64 1.64 1fc3A1 LEU 168 HG 0.05 -0.01 0.07 -0.04 1.64 1.71 1fc3A1 LEU 168 HD13 0.04 0.00 -0.07 -0.04 0.93 0.85 1fc3A1 LEU 168 HD23 0.23 -0.03 -0.01 -0.04 0.89 1.04 1fc3A1 ARG 169 H -0.04 0.46 -0.21 -0.55 8.46 8.12 1fc3A1 ARG 169 HA -0.03 0.02 0.37 -0.75 4.34 3.95 1fc3A1 ARG 169 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 1fc3A1 ARG 169 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 1fc3A1 ARG 169 HG2 -0.17 -0.06 -0.01 -0.04 1.67 1.39 1fc3A1 ARG 169 HG3 -0.32 0.26 0.09 -0.04 1.67 1.66 1fc3A1 ARG 169 HD2 -0.36 -0.01 -0.06 -0.04 3.22 2.75 1fc3A1 ARG 169 HD3 -0.09 -0.04 -0.04 -0.04 3.22 3.01 1fc3A1 GLU 170 H 0.11 0.44 -0.26 -0.55 8.60 8.35 1fc3A1 GLU 170 HA 0.11 0.07 0.42 -0.75 4.29 4.13 1fc3A1 GLU 170 HB2 0.20 0.06 0.10 -0.04 2.09 2.40 1fc3A1 GLU 170 HB3 0.16 -0.04 -0.02 -0.04 1.99 2.05 1fc3A1 GLU 170 HG2 0.21 0.08 0.03 -0.04 2.34 2.62 1fc3A1 GLU 170 HG3 0.46 -0.03 -0.04 -0.04 2.34 2.70 1fc3A1 ALA 171 H 0.13 0.61 -0.05 -0.55 8.40 8.55 1fc3A1 ALA 171 HA 0.10 -0.02 0.35 -0.75 4.34 4.02 1fc3A1 ALA 171 HB3 0.15 -0.01 0.07 -0.04 1.41 1.57 1fc3A1 ILE 172 H 0.09 0.76 -0.03 -0.55 8.25 8.53 1fc3A1 ILE 172 HA 0.07 -0.01 0.46 -0.75 4.18 3.95 1fc3A1 ILE 172 HB 0.04 0.15 0.08 -0.04 1.89 2.12 1fc3A1 ILE 172 HG12 0.07 -0.01 0.10 -0.04 1.49 1.61 1fc3A1 ILE 172 HG13 0.13 -0.09 0.09 -0.04 1.21 1.30 1fc3A1 ILE 172 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 1fc3A1 ILE 172 HD13 0.13 0.00 -0.07 -0.04 0.88 0.89 1fc3A1 ALA 173 H 0.06 0.48 -0.32 -0.55 8.40 8.06 1fc3A1 ALA 173 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1fc3A1 ALA 173 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1fc3A1 MET 174 H 0.10 0.53 -0.19 -0.55 8.47 8.36 1fc3A1 MET 174 HA 0.16 0.02 0.35 -0.75 4.52 4.29 1fc3A1 MET 174 HB2 0.08 0.13 0.17 -0.04 2.15 2.49 1fc3A1 MET 174 HB3 0.06 -0.07 -0.02 -0.04 2.03 1.95 1fc3A1 MET 174 HG2 0.07 -0.03 0.02 -0.04 2.63 2.64 1fc3A1 MET 174 HG3 0.08 0.04 0.00 -0.04 2.56 2.64 1fc3A1 MET 174 HE3 0.08 0.03 -0.13 -0.04 2.10 2.03 1fc3A1 VAL 175 H 0.08 0.57 -0.15 -0.55 8.24 8.19 1fc3A1 VAL 175 HA 0.03 0.07 0.19 -0.75 4.13 3.67 1fc3A1 VAL 175 HB 0.05 0.14 0.09 -0.04 2.12 2.36 1fc3A1 VAL 175 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1fc3A1 VAL 175 HG23 0.02 -0.04 -0.07 -0.04 0.95 0.82 1fc3A1 TYR 176 H 0.13 0.56 -0.24 -0.55 8.29 8.19 1fc3A1 TYR 176 HA -0.06 -0.00 0.36 -0.75 4.56 4.11 1fc3A1 TYR 176 HB2 -0.09 -0.00 0.10 -0.04 3.06 3.03 1fc3A1 TYR 176 HB3 -0.20 0.10 0.15 -0.04 2.98 2.99 1fc3A1 TYR 176 HD2 -0.54 0.03 -0.09 -0.04 7.15 6.51 1fc3A1 TYR 176 HE2 -0.12 0.01 -0.21 -0.04 6.85 6.49 1fc3A1 HIS 177 H 0.11 0.44 -0.20 -0.55 8.41 8.22 1fc3A1 HIS 177 HA -0.08 0.06 0.56 -0.75 4.63 4.41 1fc3A1 HIS 177 HB2 0.07 0.12 0.15 -0.04 3.26 3.56 1fc3A1 HIS 177 HB3 0.03 -0.08 0.04 -0.04 3.20 3.15 1fc3A1 HIS 177 HD2 0.11 0.07 -0.02 -0.04 6.97 7.09 1fc3A1 HIS 177 HE1 0.18 -0.04 -0.04 -0.04 7.75 7.81 1fc3A1 ASP 178 H 0.08 0.43 -0.29 -0.55 8.40 8.07 1fc3A1 ASP 178 HA 0.01 0.15 0.97 -0.75 4.63 5.00 1fc3A1 ASP 178 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1fc3A1 ASP 178 HB3 0.02 -0.15 0.07 -0.04 2.70 2.59 1fc3A1 ILE 179 H -0.03 0.25 0.03 -0.55 8.25 7.95 1fc3A1 ILE 179 HA -0.01 0.14 0.36 -0.75 4.18 3.91 1fc3A1 ILE 179 HB -0.05 0.17 0.11 -0.04 1.89 2.08 1fc3A1 ILE 179 HG12 -0.02 -0.11 0.00 -0.04 1.49 1.32 1fc3A1 ILE 179 HG13 -0.02 0.02 0.07 -0.04 1.21 1.24 1fc3A1 ILE 179 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1fc3A1 ILE 179 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1fc3A1 GLU 180 H -0.01 0.13 -0.27 -0.55 8.60 7.90 1fc3A1 GLU 180 HA -0.01 0.05 0.42 -0.75 4.29 3.99 1fc3A1 GLU 180 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 1fc3A1 GLU 180 HB3 -0.01 0.03 0.08 -0.04 1.99 2.04 1fc3A1 GLU 180 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.20 1fc3A1 GLU 180 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.10 1fc3A1 LEU 181 H -0.01 0.63 -0.37 -0.55 8.37 8.07 1fc3A1 LEU 181 HA -0.02 0.01 0.14 -0.75 4.35 3.73 1fc3A1 LEU 181 HB2 -0.00 0.14 -0.04 -0.04 1.64 1.69 1fc3A1 LEU 181 HB3 -0.03 -0.14 -0.02 -0.04 1.64 1.42 1fc3A1 LEU 181 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 1fc3A1 LEU 181 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 1fc3A1 LEU 181 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 1fc3A1 LEU 182 H -0.02 0.52 -0.29 -0.55 8.37 8.04 1fc3A1 LEU 182 HA -0.05 -0.03 0.46 -0.75 4.35 3.98 1fc3A1 LEU 182 HB2 -0.02 0.13 0.13 -0.04 1.64 1.83 1fc3A1 LEU 182 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.55 1fc3A1 LEU 182 HG -0.01 0.03 0.07 -0.04 1.64 1.69 1fc3A1 LEU 182 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 1fc3A1 LEU 182 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1fc3A1 GLY 183 H -0.03 0.45 -0.24 -0.55 8.43 8.07 1fc3A1 GLY 183 HA2 -0.03 0.02 0.24 -0.51 4.01 3.73 1fc3A1 GLY 183 HA3 -0.02 0.10 0.30 -0.51 4.01 3.87 1fc3A1 SER 184 H -0.05 0.53 -0.34 -0.55 8.46 8.04 1fc3A1 SER 184 HA -0.04 0.23 0.86 -0.75 4.49 4.78 1fc3A1 SER 184 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 1fc3A1 SER 184 HB3 -0.03 0.10 -0.09 -0.04 3.93 3.87 1fc3A1 ILE 185 H -0.11 0.51 -0.00 -0.55 8.25 8.10 1fc3A1 ILE 185 HA -0.25 -0.07 0.34 -0.75 4.18 3.44 1fc3A1 ILE 185 HB -0.17 0.24 0.24 -0.04 1.89 2.15 1fc3A1 ILE 185 HG12 -1.36 -0.08 -0.04 -0.04 1.49 -0.03 1fc3A1 ILE 185 HG13 -0.39 -0.00 0.05 -0.04 1.21 0.84 1fc3A1 ILE 185 HG23 -0.15 0.00 0.07 -0.04 0.93 0.80 1fc3A1 ILE 185 HD13 -0.11 0.00 -0.03 -0.04 0.88 0.70 1fc3A1 THR 186 H -0.11 0.17 -0.15 -0.55 8.28 7.65 1fc3A1 THR 186 HA 0.05 0.07 0.48 -0.75 4.39 4.23 1fc3A1 THR 186 HB 0.11 0.01 0.09 -0.04 4.32 4.49 1fc3A1 THR 186 HG23 0.06 0.00 0.02 -0.04 1.22 1.27 1fc3A1 LYS 187 H -0.05 0.28 -0.25 -0.55 8.42 7.85 1fc3A1 LYS 187 HA 0.01 0.17 0.73 -0.75 4.32 4.48 1fc3A1 LYS 187 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 1fc3A1 LYS 187 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1fc3A1 LYS 187 HG2 -0.01 -0.11 -0.09 -0.04 1.46 1.21 1fc3A1 LYS 187 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.45 1fc3A1 LYS 187 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 1fc3A1 LYS 187 HD3 0.01 0.03 -0.17 -0.04 1.68 1.50 1fc3A1 LYS 187 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1fc3A1 LYS 187 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1fc3A1 VAL 188 H -0.07 0.14 -0.12 -0.55 8.24 7.65 1fc3A1 VAL 188 HA -0.01 0.20 0.89 -0.75 4.13 4.46 1fc3A1 VAL 188 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 1fc3A1 VAL 188 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1fc3A1 VAL 188 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 1fc3A1 LEU 189 H -0.10 0.16 0.08 -0.55 8.37 7.97 1fc3A1 LEU 189 HA -0.02 0.07 0.26 -0.75 4.35 3.92 1fc3A1 LEU 189 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 1fc3A1 LEU 189 HB3 -0.25 0.00 0.21 -0.04 1.64 1.56 1fc3A1 LEU 189 HG 0.01 0.01 0.01 -0.04 1.64 1.64 1fc3A1 LEU 189 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.85 1fc3A1 LEU 189 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.62 1fc3A1 TYR 190 H -0.22 0.63 0.10 -0.55 8.29 8.25 1fc3A1 TYR 190 HA -0.03 -0.00 0.33 -0.75 4.56 4.11 1fc3A1 TYR 190 HB2 -0.01 0.17 0.12 -0.04 3.06 3.29 1fc3A1 TYR 190 HB3 -0.03 -0.09 0.04 -0.04 2.98 2.86 1fc3A1 TYR 190 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.07 1fc3A1 TYR 190 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 1fc3A1 PRO 191 HA 0.03 -0.08 0.50 -0.51 4.44 4.38 1fc3A1 PRO 191 HB2 0.01 0.15 -0.06 -0.04 2.28 2.34 1fc3A1 PRO 191 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1fc3A1 PRO 191 HG2 0.02 0.23 -0.44 -0.04 2.03 1.80 1fc3A1 PRO 191 HG3 0.04 0.01 0.00 -0.04 2.03 2.04 1fc3A1 PRO 191 HD2 0.02 0.03 -0.82 -0.04 3.68 2.87 1fc3A1 PRO 191 HD3 0.12 0.19 -0.13 -0.04 3.65 3.78 1fc3A1 ASP 192 H 0.02 0.54 -0.28 -0.55 8.40 8.14 1fc3A1 ASP 192 HA -0.00 0.03 0.37 -0.75 4.63 4.28 1fc3A1 ASP 192 HB2 0.02 0.12 0.13 -0.04 2.71 2.93 1fc3A1 ASP 192 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 1fc3A1 ILE 193 H 0.05 0.45 -0.11 -0.55 8.25 8.08 1fc3A1 ILE 193 HA 0.06 0.06 0.36 -0.75 4.18 3.90 1fc3A1 ILE 193 HB 0.02 0.05 0.12 -0.04 1.89 2.04 1fc3A1 ILE 193 HG12 0.12 -0.00 -0.05 -0.04 1.49 1.52 1fc3A1 ILE 193 HG13 0.09 0.17 0.01 -0.04 1.21 1.44 1fc3A1 ILE 193 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 1fc3A1 ILE 193 HD13 0.16 -0.01 -0.06 -0.04 0.88 0.93 1fc3A1 ALA 194 H -0.02 0.56 -0.22 -0.55 8.40 8.18 1fc3A1 ALA 194 HA -0.08 -0.03 0.15 -0.75 4.34 3.63 1fc3A1 ALA 194 HB3 -0.03 0.05 -0.39 -0.04 1.41 1.00 1fc3A1 LYS 195 H -0.01 0.65 -0.20 -0.55 8.42 8.30 1fc3A1 LYS 195 HA -0.02 0.01 0.41 -0.75 4.32 3.98 1fc3A1 LYS 195 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1fc3A1 LYS 195 HB3 -0.03 0.10 0.11 -0.04 1.79 1.93 1fc3A1 LYS 195 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.33 1fc3A1 LYS 195 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1fc3A1 LYS 195 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1fc3A1 LYS 195 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1fc3A1 LYS 195 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1fc3A1 LYS 195 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1fc3A1 LYS 196 H -0.08 0.40 -0.25 -0.55 8.42 7.94 1fc3A1 LYS 196 HA -0.16 0.03 0.36 -0.75 4.32 3.80 1fc3A1 LYS 196 HB2 -0.17 -0.02 0.10 -0.04 1.87 1.74 1fc3A1 LYS 196 HB3 -0.31 0.08 0.14 -0.04 1.79 1.66 1fc3A1 LYS 196 HG2 -1.17 0.00 -0.18 -0.04 1.46 0.07 1fc3A1 LYS 196 HG3 -0.33 -0.02 0.07 -0.04 1.46 1.13 1fc3A1 LYS 196 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 1fc3A1 LYS 196 HD3 -0.23 -0.02 -0.03 -0.04 1.68 1.36 1fc3A1 LYS 196 HE2 -0.21 -0.00 -0.04 -0.04 2.99 2.70 1fc3A1 LYS 196 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.81 1fc3A1 TYR 197 H -0.00 0.35 -0.34 -0.55 8.29 7.74 1fc3A1 TYR 197 HA 0.05 0.19 0.79 -0.75 4.56 4.84 1fc3A1 TYR 197 HB2 -0.02 0.01 -0.01 -0.04 3.06 3.00 1fc3A1 TYR 197 HB3 0.16 -0.06 0.09 -0.04 2.98 3.13 1fc3A1 TYR 197 HD2 0.05 0.07 -0.03 -0.04 7.15 7.19 1fc3A1 TYR 197 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 1fc3A1 ASN 198 H 0.02 0.34 -0.36 -0.55 8.53 7.97 1fc3A1 ASN 198 HA 0.02 0.04 0.34 -0.75 4.76 4.41 1fc3A1 ASN 198 HB2 0.08 0.07 -0.58 -0.04 2.88 2.40 1fc3A1 ASN 198 HB3 0.05 -0.07 0.31 -0.04 2.79 3.04 1fc3A1 ASN 198 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 1fc3A1 ASN 198 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1fc3A1 THR 199 H 0.02 0.55 0.04 -0.55 8.28 8.35 1fc3A1 THR 199 HA 0.03 0.14 0.72 -0.75 4.39 4.52 1fc3A1 THR 199 HB 0.09 0.24 -0.42 -0.04 4.32 4.18 1fc3A1 THR 199 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 1fc3A1 THR 200 H -0.01 0.10 0.16 -0.55 8.28 7.98 1fc3A1 THR 200 HA -0.01 0.38 1.10 -0.75 4.39 5.10 1fc3A1 THR 200 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 1fc3A1 THR 200 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13 1fc3A1 ALA 201 H -0.00 0.27 0.15 -0.55 8.40 8.27 1fc3A1 ALA 201 HA -0.01 0.14 0.25 -0.75 4.34 3.96 1fc3A1 ALA 201 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 1fc3A1 SER 202 H -0.02 0.12 -0.16 -0.55 8.46 7.86 1fc3A1 SER 202 HA -0.06 0.10 0.45 -0.75 4.49 4.22 1fc3A1 SER 202 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1fc3A1 SER 202 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 1fc3A1 ARG 203 H -0.04 0.07 -0.27 -0.55 8.46 7.67 1fc3A1 ARG 203 HA -0.02 0.11 0.46 -0.75 4.34 4.13 1fc3A1 ARG 203 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.92 1fc3A1 ARG 203 HB3 0.03 0.06 0.04 -0.04 1.80 1.89 1fc3A1 ARG 203 HG2 -0.01 0.06 0.01 -0.04 1.67 1.70 1fc3A1 ARG 203 HG3 -0.01 -0.08 0.00 -0.04 1.67 1.54 1fc3A1 ARG 203 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 1fc3A1 ARG 203 HD3 0.01 -0.10 0.07 -0.04 3.22 3.16 1fc3A1 VAL 204 H -0.13 0.44 -0.23 -0.55 8.24 7.77 1fc3A1 VAL 204 HA -0.09 0.05 0.39 -0.75 4.13 3.73 1fc3A1 VAL 204 HB -0.26 0.08 0.16 -0.04 2.12 2.06 1fc3A1 VAL 204 HG13 -0.24 -0.01 -0.16 -0.04 0.97 0.52 1fc3A1 VAL 204 HG23 -0.58 0.04 -0.12 -0.04 0.95 0.25 1fc3A1 GLU 205 H -0.42 0.59 -0.01 -0.55 8.60 8.21 1fc3A1 GLU 205 HA -0.70 -0.00 0.40 -0.75 4.29 3.23 1fc3A1 GLU 205 HB2 -0.66 0.05 0.14 -0.04 2.09 1.59 1fc3A1 GLU 205 HB3 -0.21 0.09 0.15 -0.04 1.99 1.98 1fc3A1 GLU 205 HG2 -0.17 -0.07 0.06 -0.04 2.34 2.12 1fc3A1 GLU 205 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1fc3A1 ARG 206 H -0.11 0.53 -0.25 -0.55 8.46 8.09 1fc3A1 ARG 206 HA -0.04 0.02 0.35 -0.75 4.34 3.91 1fc3A1 ARG 206 HB2 -0.04 0.07 0.12 -0.04 1.90 2.01 1fc3A1 ARG 206 HB3 -0.03 0.05 0.09 -0.04 1.80 1.88 1fc3A1 ARG 206 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.50 1fc3A1 ARG 206 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1fc3A1 ARG 206 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1fc3A1 ARG 206 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1fc3A1 ALA 207 H 0.02 0.60 -0.14 -0.55 8.40 8.34 1fc3A1 ALA 207 HA 0.02 0.03 0.49 -0.75 4.34 4.12 1fc3A1 ALA 207 HB3 0.10 -0.00 0.06 -0.04 1.41 1.52 1fc3A1 ILE 208 H 0.01 0.59 -0.21 -0.55 8.25 8.09 1fc3A1 ILE 208 HA -0.01 0.02 0.52 -0.75 4.18 3.96 1fc3A1 ILE 208 HB -0.03 0.11 0.15 -0.04 1.89 2.07 1fc3A1 ILE 208 HG12 0.10 0.03 -0.05 -0.04 1.49 1.53 1fc3A1 ILE 208 HG13 0.17 0.03 -0.03 -0.04 1.21 1.34 1fc3A1 ILE 208 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1fc3A1 ILE 208 HD13 0.17 -0.01 -0.17 -0.04 0.88 0.83 1fc3A1 ARG 209 H -0.05 0.62 0.02 -0.55 8.46 8.50 1fc3A1 ARG 209 HA -0.10 0.00 0.42 -0.75 4.34 3.91 1fc3A1 ARG 209 HB2 -0.04 0.09 0.18 -0.04 1.90 2.08 1fc3A1 ARG 209 HB3 -0.02 0.11 0.06 -0.04 1.80 1.90 1fc3A1 ARG 209 HG2 -0.04 0.03 -0.01 -0.04 1.67 1.61 1fc3A1 ARG 209 HG3 -0.07 -0.02 0.08 -0.04 1.67 1.62 1fc3A1 ARG 209 HD2 -0.03 -0.08 0.03 -0.04 3.22 3.10 1fc3A1 ARG 209 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 1fc3A1 HIS 210 H 0.07 0.58 -0.24 -0.55 8.41 8.27 1fc3A1 HIS 210 HA -0.04 0.03 0.50 -0.75 4.63 4.36 1fc3A1 HIS 210 HB2 -0.04 0.00 0.12 -0.04 3.26 3.30 1fc3A1 HIS 210 HB3 -0.05 0.03 0.23 -0.04 3.20 3.36 1fc3A1 HIS 210 HD2 -0.08 -0.07 -0.11 -0.04 6.97 6.67 1fc3A1 HIS 210 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1fc3A1 ALA 211 H -0.01 0.56 -0.09 -0.55 8.40 8.32 1fc3A1 ALA 211 HA -0.17 0.01 0.43 -0.75 4.34 3.86 1fc3A1 ALA 211 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.35 1fc3A1 ILE 212 H -0.20 0.48 -0.19 -0.55 8.25 7.79 1fc3A1 ILE 212 HA -0.23 0.05 0.33 -0.75 4.18 3.57 1fc3A1 ILE 212 HB -0.25 0.03 0.13 -0.04 1.89 1.76 1fc3A1 ILE 212 HG12 -1.49 -0.01 -0.04 -0.04 1.49 -0.09 1fc3A1 ILE 212 HG13 -0.52 0.07 0.03 -0.04 1.21 0.75 1fc3A1 ILE 212 HG23 -0.32 0.04 -0.13 -0.04 0.93 0.48 1fc3A1 ILE 212 HD13 -0.31 -0.02 -0.14 -0.04 0.88 0.36 1fc3A1 GLU 213 H -0.13 0.56 -0.13 -0.55 8.60 8.36 1fc3A1 GLU 213 HA 0.00 -0.02 0.37 -0.75 4.29 3.88 1fc3A1 GLU 213 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.10 1fc3A1 GLU 213 HB3 -0.11 0.11 0.20 -0.04 1.99 2.15 1fc3A1 GLU 213 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 1fc3A1 GLU 213 HG3 -0.03 0.03 -0.25 -0.04 2.34 2.05 1fc3A1 VAL 214 H -0.21 0.50 -0.19 -0.55 8.24 7.79 1fc3A1 VAL 214 HA -0.07 -0.03 0.41 -0.75 4.13 3.68 1fc3A1 VAL 214 HB -0.20 0.12 0.18 -0.04 2.12 2.17 1fc3A1 VAL 214 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.78 1fc3A1 VAL 214 HG23 -0.43 -0.01 0.04 -0.04 0.95 0.52 1fc3A1 ALA 215 H 0.00 0.41 -0.18 -0.55 8.40 8.09 1fc3A1 ALA 215 HA 0.01 0.14 0.32 -0.75 4.34 4.06 1fc3A1 ALA 215 HB3 0.15 0.00 -0.21 -0.04 1.41 1.30 1fc3A1 TRP 216 H 0.38 0.55 -0.11 -0.55 7.97 8.24 1fc3A1 TRP 216 HA 0.01 0.09 0.35 -0.75 4.62 4.31 1fc3A1 TRP 216 HB2 -0.04 0.10 0.15 -0.04 3.23 3.40 1fc3A1 TRP 216 HB3 -0.02 -0.07 0.09 -0.04 3.23 3.19 1fc3A1 TRP 216 HD1 -0.01 -0.02 -0.06 -0.04 7.22 7.09 1fc3A1 TRP 216 HE1 -0.01 0.13 -0.05 -0.04 10.20 10.24 1fc3A1 TRP 216 HE3 0.04 0.05 -0.04 -0.04 7.59 7.60 1fc3A1 TRP 216 HZ2 0.00 0.07 -0.07 -0.04 7.44 7.41 1fc3A1 TRP 216 HZ3 0.33 -0.05 -0.04 -0.04 7.13 7.32 1fc3A1 TRP 216 HH2 0.01 -0.06 -0.05 -0.04 7.19 7.05 1fc3A1 SER 217 H 0.18 0.39 0.05 -0.55 8.46 8.54 1fc3A1 SER 217 HA 0.08 -0.04 0.22 -0.75 4.49 4.00 1fc3A1 SER 217 HB2 0.04 -0.10 0.09 -0.04 3.95 3.93 1fc3A1 SER 217 HB3 0.07 -0.06 0.16 -0.04 3.93 4.06 1fc3A1 ARG 218 H -0.00 0.36 -0.77 -0.55 8.46 7.50 1fc3A1 ARG 218 HA -0.02 0.00 0.70 -0.75 4.34 4.27 1fc3A1 ARG 218 HB2 -0.03 0.07 0.17 -0.04 1.90 2.07 1fc3A1 ARG 218 HB3 -0.02 -0.17 0.12 -0.04 1.80 1.69 1fc3A1 ARG 218 HG2 -0.00 -0.33 -0.08 -0.04 1.67 1.22 1fc3A1 ARG 218 HG3 -0.01 1.88 0.32 -0.04 1.67 3.82 1fc3A1 ARG 218 HD2 -0.02 -0.12 0.09 -0.04 3.22 3.12 1fc3A1 ARG 218 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 1fc3A1 GLY 219 H -0.05 0.35 -0.00 -0.55 8.43 8.18 1fc3A1 GLY 219 HA2 -0.07 -0.04 0.41 -0.51 4.01 3.80 1fc3A1 GLY 219 HA3 -0.06 -0.13 0.47 -0.51 4.01 3.79 1fc3A1 ASN 220 H -0.07 0.06 0.28 -0.55 8.53 8.25 1fc3A1 ASN 220 HA -0.09 -0.11 0.42 -0.75 4.76 4.23 1fc3A1 ASN 220 HB2 -0.12 0.35 -0.37 -0.04 2.88 2.70 1fc3A1 ASN 220 HB3 -0.13 0.13 0.21 -0.04 2.79 2.96 1fc3A1 ASN 220 HD21 -0.08 -0.07 0.05 -0.04 7.03 6.90 1fc3A1 ASN 220 HD22 -0.09 -0.02 0.10 -0.04 7.74 7.69 1fc3A1 LEU 221 H -0.12 -0.04 -0.92 -0.55 8.37 6.73 1fc3A1 LEU 221 HA -0.27 0.21 0.64 -0.75 4.35 4.18 1fc3A1 LEU 221 HB2 -0.20 0.17 0.13 -0.04 1.64 1.69 1fc3A1 LEU 221 HB3 -0.13 0.01 0.01 -0.04 1.64 1.48 1fc3A1 LEU 221 HG -0.06 -0.08 -0.56 -0.04 1.64 0.90 1fc3A1 LEU 221 HD13 -0.06 0.01 0.05 -0.04 0.93 0.88 1fc3A1 LEU 221 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 1fc3A1 GLU 222 H -0.08 0.08 -0.37 -0.55 8.60 7.68 1fc3A1 GLU 222 HA -0.03 0.15 0.83 -0.75 4.29 4.49 1fc3A1 GLU 222 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1fc3A1 GLU 222 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1fc3A1 GLU 222 HG2 -0.03 0.06 -0.07 -0.04 2.34 2.26 1fc3A1 GLU 222 HG3 -0.05 -0.20 -0.13 -0.04 2.34 1.92 1fc3A1 SER 223 H -0.08 0.17 -0.14 -0.55 8.46 7.86 1fc3A1 SER 223 HA -0.05 0.14 0.79 -0.75 4.49 4.61 1fc3A1 SER 223 HB2 -0.08 0.29 0.07 -0.04 3.95 4.19 1fc3A1 SER 223 HB3 -0.06 0.06 0.05 -0.04 3.93 3.94 1fc3A1 ILE 224 H -0.10 -0.01 -0.27 -0.55 8.25 7.32 1fc3A1 ILE 224 HA -0.00 0.19 0.64 -0.75 4.18 4.26 1fc3A1 ILE 224 HB -0.25 -0.01 0.18 -0.04 1.89 1.77 1fc3A1 ILE 224 HG12 -0.16 -0.10 0.02 -0.04 1.49 1.21 1fc3A1 ILE 224 HG13 -0.16 0.06 -0.01 -0.04 1.21 1.06 1fc3A1 ILE 224 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1fc3A1 ILE 224 HD13 -1.01 0.06 -0.05 -0.04 0.88 -0.16 1fc3A1 SER 225 H -0.04 0.12 -0.34 -0.55 8.46 7.66 1fc3A1 SER 225 HA 0.06 0.14 0.17 -0.75 4.49 4.10 1fc3A1 SER 225 HB2 0.03 0.15 0.06 -0.04 3.95 4.15 1fc3A1 SER 225 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1fc3A1 SER 226 H -0.04 0.22 -0.55 -0.55 8.46 7.55 1fc3A1 SER 226 HA -0.03 0.06 0.42 -0.75 4.49 4.19 1fc3A1 SER 226 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 1fc3A1 SER 226 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1fc3A1 LEU 227 H -0.13 0.19 -0.88 -0.55 8.37 7.01 1fc3A1 LEU 227 HA -0.32 0.16 0.87 -0.75 4.35 4.31 1fc3A1 LEU 227 HB2 -0.52 0.12 0.12 -0.04 1.64 1.33 1fc3A1 LEU 227 HB3 -1.49 -0.07 -0.06 -0.04 1.64 -0.01 1fc3A1 LEU 227 HG -0.19 0.05 -0.13 -0.04 1.64 1.32 1fc3A1 LEU 227 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.75 1fc3A1 LEU 227 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.59 1fc3A1 PHE 228 H -0.01 0.52 0.14 -0.55 8.34 8.44 1fc3A1 PHE 228 HA 0.01 0.25 1.00 -0.75 4.62 5.12 1fc3A1 PHE 228 HB2 0.06 0.04 -0.02 -0.04 3.15 3.19 1fc3A1 PHE 228 HB3 0.04 -0.09 0.12 -0.04 3.06 3.10 1fc3A1 PHE 228 HD2 0.02 0.04 -0.04 -0.04 7.28 7.27 1fc3A1 PHE 228 HE2 -0.02 0.07 -0.13 -0.04 7.38 7.25 1fc3A1 PHE 228 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.00 1fc3A1 GLY 229 H 0.06 0.50 0.07 -0.55 8.43 8.52 1fc3A1 GLY 229 HA2 0.09 0.07 0.40 -0.51 4.01 4.05 1fc3A1 GLY 229 HA3 0.11 0.12 0.62 -0.51 4.01 4.34 1fc3A1 TYR 230 H 0.21 0.17 0.16 -0.55 8.29 8.28 1fc3A1 TYR 230 HA 0.03 0.10 0.34 -0.75 4.56 4.27 1fc3A1 TYR 230 HB2 0.02 0.04 0.12 -0.04 3.06 3.20 1fc3A1 TYR 230 HB3 0.03 -0.04 0.15 -0.04 2.98 3.08 1fc3A1 TYR 230 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.05 1fc3A1 TYR 230 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 1fc3A1 THR 231 H 0.14 0.09 -0.09 -0.55 8.28 7.87 1fc3A1 THR 231 HA -0.13 0.09 0.32 -0.75 4.39 3.91 1fc3A1 THR 231 HB 0.07 -0.02 0.06 -0.04 4.32 4.38 1fc3A1 THR 231 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1fc3A1 VAL 232 H 0.06 0.13 -0.27 -0.55 8.24 7.62 1fc3A1 VAL 232 HA 0.06 0.02 0.37 -0.75 4.13 3.83 1fc3A1 VAL 232 HB 0.17 0.15 -0.11 -0.04 2.12 2.28 1fc3A1 VAL 232 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1fc3A1 VAL 232 HG23 0.07 -0.03 0.04 -0.04 0.95 0.99 1fc3A1 SER 233 H 0.04 0.40 -0.37 -0.55 8.46 7.98 1fc3A1 SER 233 HA 0.03 -0.02 0.21 -0.75 4.49 3.96 1fc3A1 SER 233 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1fc3A1 SER 233 HB3 -0.17 0.23 0.15 -0.04 3.93 4.10 1fc3A1 VAL 234 H -0.23 0.43 -0.27 -0.55 8.24 7.62 1fc3A1 VAL 234 HA -0.04 0.21 0.83 -0.75 4.13 4.38 1fc3A1 VAL 234 HB -0.31 -0.05 0.11 -0.04 2.12 1.84 1fc3A1 VAL 234 HG13 -0.05 -0.02 0.05 -0.04 0.97 0.91 1fc3A1 VAL 234 HG23 -0.45 0.05 -0.05 -0.04 0.95 0.46 1fc3A1 SER 235 H 0.11 0.50 -0.52 -0.55 8.46 8.01 1fc3A1 SER 235 HA 0.01 -0.05 0.61 -0.75 4.49 4.31 1fc3A1 SER 235 HB2 0.04 -0.01 0.12 -0.04 3.95 4.06 1fc3A1 SER 235 HB3 0.13 0.14 0.11 -0.04 3.93 4.27 1fc3A1 LYS 236 H 0.02 0.12 0.19 -0.55 8.42 8.19 1fc3A1 LYS 236 HA 0.04 0.07 0.28 -0.75 4.32 3.96 1fc3A1 LYS 236 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 1fc3A1 LYS 236 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1fc3A1 LYS 236 HG2 -0.01 0.07 -0.24 -0.04 1.46 1.24 1fc3A1 LYS 236 HG3 -0.00 -0.03 -0.30 -0.04 1.46 1.09 1fc3A1 LYS 236 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1fc3A1 LYS 236 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1fc3A1 LYS 236 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1fc3A1 LYS 236 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1fc3A1 ALA 237 H -0.01 -0.00 -0.44 -0.55 8.40 7.40 1fc3A1 ALA 237 HA -0.05 0.13 0.94 -0.75 4.34 4.61 1fc3A1 ALA 237 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 1fc3A1 LYS 238 H -0.16 0.10 0.09 -0.55 8.42 7.89 1fc3A1 LYS 238 HA -1.05 0.16 0.46 -0.75 4.32 3.14 1fc3A1 LYS 238 HB2 -0.77 0.06 0.09 -0.04 1.87 1.20 1fc3A1 LYS 238 HB3 -0.26 -0.07 0.14 -0.04 1.79 1.56 1fc3A1 LYS 238 HG2 -0.35 -0.02 -0.44 -0.04 1.46 0.61 1fc3A1 LYS 238 HG3 -0.61 0.05 -0.11 -0.04 1.46 0.75 1fc3A1 LYS 238 HD2 -0.16 -0.04 -0.13 -0.04 1.69 1.33 1fc3A1 LYS 238 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.56 1fc3A1 LYS 238 HE2 -0.09 0.01 0.00 -0.04 2.99 2.88 1fc3A1 LYS 238 HE3 -0.14 -0.04 -0.08 -0.04 2.99 2.68 1fc3A1 PRO 239 HA -0.23 0.01 0.44 -0.51 4.44 4.15 1fc3A1 PRO 239 HB2 -0.13 -0.01 -0.07 -0.04 2.28 2.03 1fc3A1 PRO 239 HB3 -0.22 0.02 0.02 -0.04 2.02 1.80 1fc3A1 PRO 239 HG2 -0.55 -0.01 0.04 -0.04 2.03 1.47 1fc3A1 PRO 239 HG3 -0.60 0.08 0.03 -0.04 2.03 1.51 1fc3A1 PRO 239 HD2 -2.11 0.09 0.18 -0.04 3.68 1.81 1fc3A1 PRO 239 HD3 -1.26 0.25 0.18 -0.04 3.65 2.78 1fc3A1 THR 240 H -0.11 0.08 0.16 -0.55 8.28 7.85 1fc3A1 THR 240 HA -0.09 0.18 0.55 -0.75 4.39 4.28 1fc3A1 THR 240 HB -0.03 -0.06 0.15 -0.04 4.32 4.35 1fc3A1 THR 240 HG23 -0.06 0.06 0.07 -0.04 1.22 1.25 1fc3A1 ASN 241 H -0.01 0.17 0.14 -0.55 8.53 8.28 1fc3A1 ASN 241 HA -0.00 0.17 0.23 -0.75 4.76 4.39 1fc3A1 ASN 241 HB2 0.10 -0.07 0.15 -0.04 2.88 3.03 1fc3A1 ASN 241 HB3 0.17 0.03 -0.05 -0.04 2.79 2.89 1fc3A1 ASN 241 HD21 -0.06 0.27 0.15 -0.04 7.03 7.36 1fc3A1 ASN 241 HD22 0.08 -0.06 0.05 -0.04 7.74 7.77 1fc3A1 SER 242 H 0.04 0.07 -0.10 -0.55 8.46 7.92 1fc3A1 SER 242 HA 0.04 0.10 0.48 -0.75 4.49 4.36 1fc3A1 SER 242 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 1fc3A1 SER 242 HB3 0.02 -0.04 0.11 -0.04 3.93 3.97 1fc3A1 GLU 243 H -0.01 0.02 -0.32 -0.55 8.60 7.75 1fc3A1 GLU 243 HA -0.03 0.09 0.48 -0.75 4.29 4.08 1fc3A1 GLU 243 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 1fc3A1 GLU 243 HB3 -0.08 0.09 -0.02 -0.04 1.99 1.95 1fc3A1 GLU 243 HG2 -0.05 0.07 0.03 -0.04 2.34 2.35 1fc3A1 GLU 243 HG3 -0.04 -0.09 0.01 -0.04 2.34 2.18 1fc3A1 PHE 244 H 0.10 0.53 -0.24 -0.55 8.34 8.19 1fc3A1 PHE 244 HA -0.15 0.08 0.38 -0.75 4.62 4.17 1fc3A1 PHE 244 HB2 -0.16 0.07 -0.00 -0.04 3.15 3.02 1fc3A1 PHE 244 HB3 -0.05 0.04 0.09 -0.04 3.06 3.10 1fc3A1 PHE 244 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.09 1fc3A1 PHE 244 HE2 0.20 0.03 -0.07 -0.04 7.38 7.50 1fc3A1 PHE 244 HZ 0.13 0.03 -0.06 -0.04 7.32 7.38 1fc3A1 ILE 245 H 0.20 0.60 -0.02 -0.55 8.25 8.49 1fc3A1 ILE 245 HA 0.10 0.04 0.46 -0.75 4.18 4.02 1fc3A1 ILE 245 HB 0.09 0.03 0.11 -0.04 1.89 2.08 1fc3A1 ILE 245 HG12 0.20 -0.03 -0.01 -0.04 1.49 1.61 1fc3A1 ILE 245 HG13 0.27 0.07 0.05 -0.04 1.21 1.55 1fc3A1 ILE 245 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 1fc3A1 ILE 245 HD13 0.16 -0.04 -0.12 -0.04 0.88 0.84 1fc3A1 ALA 246 H 0.00 0.50 -0.27 -0.55 8.40 8.08 1fc3A1 ALA 246 HA -0.00 0.01 0.35 -0.75 4.34 3.94 1fc3A1 ALA 246 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1fc3A1 MET 247 H -0.12 0.49 -0.25 -0.55 8.47 8.04 1fc3A1 MET 247 HA -0.06 -0.00 0.32 -0.75 4.52 4.02 1fc3A1 MET 247 HB2 -0.41 0.10 0.19 -0.04 2.15 1.99 1fc3A1 MET 247 HB3 -0.62 -0.01 -0.12 -0.04 2.03 1.25 1fc3A1 MET 247 HG2 -0.25 -0.03 0.02 -0.04 2.63 2.33 1fc3A1 MET 247 HG3 -0.17 0.00 0.05 -0.04 2.56 2.41 1fc3A1 MET 247 HE3 -1.18 0.01 -0.04 -0.04 2.10 0.84 1fc3A1 VAL 248 H -0.23 0.57 -0.04 -0.55 8.24 8.00 1fc3A1 VAL 248 HA 0.15 0.11 0.66 -0.75 4.13 4.30 1fc3A1 VAL 248 HB 0.05 0.01 0.06 -0.04 2.12 2.20 1fc3A1 VAL 248 HG13 -0.52 0.03 0.03 -0.04 0.97 0.46 1fc3A1 VAL 248 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1fc3A1 ALA 249 H 0.00 0.58 -0.15 -0.55 8.40 8.28 1fc3A1 ALA 249 HA 0.11 0.00 0.35 -0.75 4.34 4.05 1fc3A1 ALA 249 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1fc3A1 ASP 250 H 0.03 0.67 -0.10 -0.55 8.40 8.45 1fc3A1 ASP 250 HA 0.03 -0.00 0.42 -0.75 4.63 4.32 1fc3A1 ASP 250 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1fc3A1 ASP 250 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 1fc3A1 LYS 251 H 0.10 0.54 -0.18 -0.55 8.42 8.33 1fc3A1 LYS 251 HA 0.04 0.00 0.38 -0.75 4.32 3.99 1fc3A1 LYS 251 HB2 0.19 0.02 0.13 -0.04 1.87 2.17 1fc3A1 LYS 251 HB3 0.11 0.10 0.18 -0.04 1.79 2.13 1fc3A1 LYS 251 HG2 -0.14 -0.03 -0.01 -0.04 1.46 1.23 1fc3A1 LYS 251 HG3 -0.04 -0.03 -0.14 -0.04 1.46 1.20 1fc3A1 LYS 251 HD2 -0.05 -0.07 0.06 -0.04 1.69 1.59 1fc3A1 LYS 251 HD3 -0.06 0.03 0.06 -0.04 1.68 1.67 1fc3A1 LYS 251 HE2 -0.38 0.00 0.09 -0.04 2.99 2.66 1fc3A1 LYS 251 HE3 -0.16 -0.08 0.03 -0.04 2.99 2.74 1fc3A1 LEU 252 H 0.07 0.46 -0.21 -0.55 8.37 8.15 1fc3A1 LEU 252 HA 0.02 0.03 0.50 -0.75 4.35 4.15 1fc3A1 LEU 252 HB2 0.12 0.10 0.13 -0.04 1.64 1.95 1fc3A1 LEU 252 HB3 -0.07 -0.07 0.00 -0.04 1.64 1.47 1fc3A1 LEU 252 HG 0.01 0.23 0.03 -0.04 1.64 1.88 1fc3A1 LEU 252 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.66 1fc3A1 LEU 252 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 1fc3A1 ARG 253 H 0.15 0.51 -0.08 -0.55 8.46 8.48 1fc3A1 ARG 253 HA 0.17 0.01 0.44 -0.75 4.34 4.21 1fc3A1 ARG 253 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1fc3A1 ARG 253 HB3 0.01 0.06 0.17 -0.04 1.80 2.01 1fc3A1 ARG 253 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.49 1fc3A1 ARG 253 HG3 -0.18 -0.02 0.08 -0.04 1.67 1.50 1fc3A1 ARG 253 HD2 -0.08 -0.07 -0.00 -0.04 3.22 3.03 1fc3A1 ARG 253 HD3 -0.16 -0.05 0.02 -0.04 3.22 2.99 1fc3A1 LEU 254 H 0.04 0.61 -0.10 -0.55 8.37 8.37 1fc3A1 LEU 254 HA 0.03 0.03 0.54 -0.75 4.35 4.19 1fc3A1 LEU 254 HB2 0.02 0.20 0.11 -0.04 1.64 1.93 1fc3A1 LEU 254 HB3 0.00 -0.06 0.02 -0.04 1.64 1.55 1fc3A1 LEU 254 HG 0.01 -0.06 0.06 -0.04 1.64 1.62 1fc3A1 LEU 254 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 1fc3A1 LEU 254 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1fc3A1 GLU 255 H 0.04 0.25 -0.66 -0.55 8.60 7.68 1fc3A1 GLU 255 HA -0.11 -0.00 0.51 -0.75 4.29 3.93 1fc3A1 GLU 255 HB2 -0.03 0.24 0.14 -0.04 2.09 2.40 1fc3A1 GLU 255 HB3 0.01 0.12 0.09 -0.04 1.99 2.17 1fc3A1 GLU 255 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 1fc3A1 GLU 255 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 1fc3A1 HIS 256 H -0.13 0.05 0.16 -0.55 8.41 7.95 1fc3A1 HIS 256 HA 0.01 0.09 0.56 -0.75 4.63 4.54 1fc3A1 HIS 256 HB2 0.00 -0.03 0.14 -0.04 3.26 3.33 1fc3A1 HIS 256 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.10 1fc3A1 HIS 256 HD2 0.01 0.10 -0.05 -0.04 6.97 6.98 1fc3A1 HIS 256 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 1fc3A1 LYS 257 H 0.09 0.27 0.25 -0.55 8.42 8.48 1fc3A1 LYS 257 HA 0.05 0.10 0.70 -0.75 4.32 4.42 1fc3A1 LYS 257 HB2 0.05 -0.12 0.04 -0.04 1.87 1.80 1fc3A1 LYS 257 HB3 0.06 0.17 -0.31 -0.04 1.79 1.67 1fc3A1 LYS 257 HG2 0.08 0.00 0.04 -0.04 1.46 1.54 1fc3A1 LYS 257 HG3 0.06 -0.08 -0.28 -0.04 1.46 1.12 1fc3A1 LYS 257 HD2 0.12 -0.10 -0.06 -0.04 1.69 1.61 1fc3A1 LYS 257 HD3 0.11 0.08 -0.09 -0.04 1.68 1.74 1fc3A1 LYS 257 HE2 0.07 -0.11 0.01 -0.04 2.99 2.92 1fc3A1 LYS 257 HE3 0.11 -0.07 0.01 -0.04 2.99 3.00 1fc3A1 ALA 258 H 0.03 0.15 0.05 -0.55 8.40 8.09 1fc3A1 ALA 258 HA 0.02 0.03 0.20 -0.75 4.34 3.84 1fc3A1 ALA 258 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38