============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 21 0.900 7.915 16.203 20.286 -99.200 -91.000 PHE 23 1.000 11.704 20.703 16.120 -99.200 -91.000 PHE 34 1.000 24.564 47.485 4.032 -99.200 -91.000 PHE 52 1.000 12.994 20.706 21.174 -99.200 -91.000 PHE 54 1.000 11.782 28.349 20.225 -99.200 -91.000 PHE 61 1.000 14.021 28.923 14.755 -99.200 -91.000 PHE 65 1.000 19.671 39.916 8.614 -99.200 -91.000 TYR 68 0.840 31.864 40.294 8.092 -99.200 -91.000 TYR 75 0.840 32.075 32.530 2.087 -99.200 -91.000 PHE 76 1.000 28.950 34.673 6.244 -99.200 -91.000 PHE 80 1.000 22.324 36.210 0.379 -99.200 -91.000 TYR 84 0.840 25.027 32.331 3.852 -99.200 -91.000 TRP 86 1.040 23.708 28.572 8.244 -99.200 -91.000 TRP6 86 1.020 23.054 27.196 10.053 -99.200 -91.000 TYR 92 0.840 23.787 21.647 23.168 -99.200 -91.000 PHE 114 1.000 18.874 38.101 3.209 -99.200 -91.000 TYR 116 0.840 16.887 32.876 7.149 -99.200 -91.000 PHE 120 1.000 17.985 21.904 16.139 -99.200 -91.000 PHE 125 1.000 20.251 17.623 23.177 -99.200 -91.000 TRP 139 1.040 21.913 29.762 22.783 -99.200 -91.000 TRP6 139 1.020 23.355 27.897 22.975 -99.200 -91.000 TYR 147 0.840 38.659 27.546 10.994 -99.200 -91.000 HIS 168 0.900 27.380 30.336 32.390 -99.200 -91.000 TYR 169 0.840 23.892 21.611 28.264 -99.200 -91.000 PHE 173 1.000 26.481 26.851 18.398 -99.200 -91.000 TYR 177 0.840 29.153 30.320 8.464 -99.200 -91.000 TYR 188 0.840 41.450 32.812 12.965 -99.200 -91.000 HIS 189 0.900 36.229 37.158 9.394 -99.200 -91.000 PHE 190 1.000 39.254 36.779 16.164 -99.200 -91.000 HIS 193 0.900 27.463 35.511 16.122 -99.200 -91.000 HIS 200 0.900 9.162 32.714 27.069 -99.200 -91.000 TYR 204 0.840 10.083 29.084 26.090 -99.200 -91.000 TYR 210 0.840 18.434 42.823 19.284 -99.200 -91.000 HIS 212 0.900 24.964 44.702 18.234 -99.200 -91.000 HIS 216 0.900 36.405 41.106 17.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xssB1 VAL 1 HA 0.01 -0.12 0.22 -0.75 4.13 3.49 1xssB1 VAL 1 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 1xssB1 VAL 1 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1xssB1 VAL 1 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 1xssB1 SER 2 H 0.04 0.07 0.12 -0.55 8.46 8.13 1xssB1 SER 2 HA 0.06 0.33 0.91 -0.75 4.49 5.04 1xssB1 SER 2 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 1xssB1 SER 2 HB3 0.09 -0.03 0.12 -0.04 3.93 4.06 1xssB1 VAL 3 H 0.09 0.27 0.10 -0.55 8.24 8.15 1xssB1 VAL 3 HA 0.05 0.19 0.76 -0.75 4.13 4.38 1xssB1 VAL 3 HB 0.03 -0.06 0.12 -0.04 2.12 2.17 1xssB1 VAL 3 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 1xssB1 VAL 3 HG23 0.10 0.01 -0.22 -0.04 0.95 0.79 1xssB1 ILE 4 H 0.09 0.05 -0.22 -0.55 8.25 7.62 1xssB1 ILE 4 HA -0.07 0.04 0.45 -0.75 4.18 3.84 1xssB1 ILE 4 HB 0.08 -0.00 0.01 -0.04 1.89 1.94 1xssB1 ILE 4 HG12 0.09 0.04 0.10 -0.04 1.49 1.68 1xssB1 ILE 4 HG13 0.02 -0.03 0.05 -0.04 1.21 1.20 1xssB1 ILE 4 HG23 -0.40 0.01 -0.12 -0.04 0.93 0.38 1xssB1 ILE 4 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.69 1xssB1 THR 5 H -0.12 0.18 0.16 -0.55 8.28 7.95 1xssB1 THR 5 HA 0.23 0.20 0.84 -0.75 4.39 4.92 1xssB1 THR 5 HB 0.03 0.11 -0.09 -0.04 4.32 4.33 1xssB1 THR 5 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 1xssB1 SER 6 H 0.22 0.15 0.14 -0.55 8.46 8.43 1xssB1 SER 6 HA 0.12 -0.04 0.38 -0.75 4.49 4.19 1xssB1 SER 6 HB2 0.13 -0.00 0.15 -0.04 3.95 4.19 1xssB1 SER 6 HB3 0.13 0.03 -0.00 -0.04 3.93 4.05 1xssB1 GLU 7 H 0.04 0.09 -0.14 -0.55 8.60 8.05 1xssB1 GLU 7 HA 0.07 0.34 1.17 -0.75 4.29 5.12 1xssB1 GLU 7 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 1xssB1 GLU 7 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1xssB1 GLU 7 HG2 0.06 0.11 -0.12 -0.04 2.34 2.34 1xssB1 GLU 7 HG3 0.06 -0.13 -0.20 -0.04 2.34 2.02 1xssB1 MET 8 H 0.14 0.63 0.39 -0.55 8.47 9.08 1xssB1 MET 8 HA -0.02 0.29 1.10 -0.75 4.52 5.14 1xssB1 MET 8 HB2 0.19 -0.05 0.04 -0.04 2.15 2.28 1xssB1 MET 8 HB3 -0.20 0.05 0.05 -0.04 2.03 1.89 1xssB1 MET 8 HG2 -0.14 0.06 -0.05 -0.04 2.63 2.45 1xssB1 MET 8 HG3 -0.07 0.08 -0.41 -0.04 2.56 2.13 1xssB1 MET 8 HE3 -0.64 0.01 -0.10 -0.04 2.10 1.32 1xssB1 LYS 9 H -0.01 0.63 0.52 -0.55 8.42 9.00 1xssB1 LYS 9 HA 0.08 0.12 1.15 -0.75 4.32 4.92 1xssB1 LYS 9 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 1xssB1 LYS 9 HB3 0.01 0.08 0.32 -0.04 1.79 2.16 1xssB1 LYS 9 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1xssB1 LYS 9 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xssB1 LYS 9 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1xssB1 LYS 9 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1xssB1 LYS 9 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1xssB1 LYS 9 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1xssB1 MET 10 H 0.03 0.53 0.35 -0.55 8.47 8.83 1xssB1 MET 10 HA 0.06 0.24 0.83 -0.75 4.52 4.90 1xssB1 MET 10 HB2 -0.33 0.03 -0.03 -0.04 2.15 1.78 1xssB1 MET 10 HB3 0.28 0.01 -0.29 -0.04 2.03 1.99 1xssB1 MET 10 HG2 -0.23 -0.03 -0.42 -0.04 2.63 1.91 1xssB1 MET 10 HG3 -0.14 0.09 -0.23 -0.04 2.56 2.24 1xssB1 MET 10 HE3 -0.11 0.03 -0.33 -0.04 2.10 1.65 1xssB1 GLU 11 H -0.13 0.65 0.39 -0.55 8.60 8.97 1xssB1 GLU 11 HA -0.07 0.25 1.09 -0.75 4.29 4.80 1xssB1 GLU 11 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.16 1xssB1 GLU 11 HB3 -0.02 0.02 0.19 -0.04 1.99 2.14 1xssB1 GLU 11 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1xssB1 GLU 11 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.12 1xssB1 LEU 12 H -0.03 0.62 0.45 -0.55 8.37 8.86 1xssB1 LEU 12 HA 0.05 0.21 0.94 -0.75 4.35 4.81 1xssB1 LEU 12 HB2 0.27 0.03 0.00 -0.04 1.64 1.91 1xssB1 LEU 12 HB3 -0.11 0.03 -0.26 -0.04 1.64 1.26 1xssB1 LEU 12 HG 0.01 -0.03 -0.08 -0.04 1.64 1.49 1xssB1 LEU 12 HD13 0.19 -0.01 -0.48 -0.04 0.93 0.59 1xssB1 LEU 12 HD23 0.27 0.01 -0.25 -0.04 0.89 0.89 1xssB1 ARG 13 H 0.13 0.53 0.32 -0.55 8.46 8.89 1xssB1 ARG 13 HA 0.11 0.19 1.02 -0.75 4.34 4.90 1xssB1 ARG 13 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 1xssB1 ARG 13 HB3 0.06 -0.01 0.21 -0.04 1.80 2.03 1xssB1 ARG 13 HG2 0.06 0.04 -0.22 -0.04 1.67 1.51 1xssB1 ARG 13 HG3 0.06 -0.01 0.04 -0.04 1.67 1.72 1xssB1 ARG 13 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1xssB1 ARG 13 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1xssB1 MET 14 H 0.19 0.94 0.43 -0.55 8.47 9.48 1xssB1 MET 14 HA 0.12 0.29 1.06 -0.75 4.52 5.23 1xssB1 MET 14 HB2 0.34 0.01 -0.12 -0.04 2.15 2.33 1xssB1 MET 14 HB3 0.43 -0.04 0.08 -0.04 2.03 2.46 1xssB1 MET 14 HG2 0.18 -0.01 -0.56 -0.04 2.63 2.20 1xssB1 MET 14 HG3 0.13 0.02 -0.26 -0.04 2.56 2.41 1xssB1 MET 14 HE3 -0.51 0.02 -0.22 -0.04 2.10 1.35 1xssB1 GLU 15 H 0.01 0.67 0.39 -0.55 8.60 9.12 1xssB1 GLU 15 HA -0.09 0.22 1.10 -0.75 4.29 4.76 1xssB1 GLU 15 HB2 -0.05 0.00 0.21 -0.04 2.09 2.21 1xssB1 GLU 15 HB3 -0.08 0.00 0.15 -0.04 1.99 2.02 1xssB1 GLU 15 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1xssB1 GLU 15 HG3 0.01 0.01 -0.15 -0.04 2.34 2.16 1xssB1 GLY 16 H -0.59 0.58 0.40 -0.55 8.43 8.27 1xssB1 GLY 16 HA2 -0.19 0.05 0.63 -0.51 4.01 3.99 1xssB1 GLY 16 HA3 -0.37 0.07 0.54 -0.51 4.01 3.74 1xssB1 ALA 17 H -0.00 0.58 0.42 -0.55 8.40 8.85 1xssB1 ALA 17 HA 0.10 0.48 0.59 -0.75 4.34 4.76 1xssB1 ALA 17 HB3 0.01 -0.03 -0.19 -0.04 1.41 1.16 1xssB1 VAL 18 H 0.32 0.59 0.18 -0.55 8.24 8.78 1xssB1 VAL 18 HA 0.12 0.15 0.98 -0.75 4.13 4.63 1xssB1 VAL 18 HB -0.31 0.07 0.07 -0.04 2.12 1.90 1xssB1 VAL 18 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 1xssB1 VAL 18 HG23 -0.51 -0.00 -0.26 -0.04 0.95 0.14 1xssB1 ASN 19 H 0.15 0.70 0.29 -0.55 8.53 9.11 1xssB1 ASN 19 HA 0.11 -0.04 0.43 -0.75 4.76 4.50 1xssB1 ASN 19 HB2 0.13 0.15 -0.20 -0.04 2.88 2.92 1xssB1 ASN 19 HB3 0.11 0.05 0.27 -0.04 2.79 3.18 1xssB1 ASN 19 HD21 0.18 0.23 0.06 -0.04 7.03 7.45 1xssB1 ASN 19 HD22 0.11 0.06 -0.00 -0.04 7.74 7.87 1xssB1 GLY 20 H 0.10 0.07 -0.38 -0.55 8.43 7.67 1xssB1 GLY 20 HA2 0.07 -0.01 0.23 -0.51 4.01 3.78 1xssB1 GLY 20 HA3 0.08 0.15 0.51 -0.51 4.01 4.24 1xssB1 HIS 21 H 0.26 0.53 -0.40 -0.55 8.41 8.25 1xssB1 HIS 21 HA 0.12 0.10 0.73 -0.75 4.63 4.83 1xssB1 HIS 21 HB2 0.16 0.03 0.09 -0.04 3.26 3.50 1xssB1 HIS 21 HB3 0.29 -0.05 0.22 -0.04 3.20 3.61 1xssB1 HIS 21 HD2 0.36 -0.15 -0.14 -0.04 6.97 6.99 1xssB1 HIS 21 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.73 1xssB1 LYS 22 H -0.15 0.15 0.23 -0.55 8.42 8.09 1xssB1 LYS 22 HA -0.07 0.26 0.76 -0.75 4.32 4.51 1xssB1 LYS 22 HB2 -0.09 -0.05 0.09 -0.04 1.87 1.78 1xssB1 LYS 22 HB3 -0.09 0.02 0.10 -0.04 1.79 1.79 1xssB1 LYS 22 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.36 1xssB1 LYS 22 HG3 -0.04 0.07 0.11 -0.04 1.46 1.55 1xssB1 LYS 22 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1xssB1 LYS 22 HD3 -0.05 0.00 0.01 -0.04 1.68 1.61 1xssB1 LYS 22 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1xssB1 LYS 22 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xssB1 PHE 23 H -0.35 0.53 0.38 -0.55 8.34 8.34 1xssB1 PHE 23 HA 0.03 0.08 0.32 -0.75 4.62 4.29 1xssB1 PHE 23 HB2 0.13 0.04 0.10 -0.04 3.15 3.38 1xssB1 PHE 23 HB3 0.18 0.14 -0.17 -0.04 3.06 3.16 1xssB1 PHE 23 HD2 0.23 0.11 -0.38 -0.04 7.28 7.20 1xssB1 PHE 23 HE2 0.00 -0.05 -0.33 -0.04 7.38 6.96 1xssB1 PHE 23 HZ -0.20 -0.01 -0.27 -0.04 7.32 6.80 1xssB1 VAL 24 H 0.25 0.52 0.35 -0.55 8.24 8.82 1xssB1 VAL 24 HA 0.10 0.36 1.08 -0.75 4.13 4.92 1xssB1 VAL 24 HB 0.08 -0.12 0.12 -0.04 2.12 2.16 1xssB1 VAL 24 HG13 0.07 0.02 -0.05 -0.04 0.97 0.96 1xssB1 VAL 24 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1xssB1 ILE 25 H 0.22 0.77 0.41 -0.55 8.25 9.10 1xssB1 ILE 25 HA 0.17 0.21 1.20 -0.75 4.18 5.00 1xssB1 ILE 25 HB 0.44 -0.04 0.01 -0.04 1.89 2.26 1xssB1 ILE 25 HG12 0.25 0.01 -0.06 -0.04 1.49 1.65 1xssB1 ILE 25 HG13 0.42 -0.10 -0.53 -0.04 1.21 0.96 1xssB1 ILE 25 HG23 0.09 0.01 -0.25 -0.04 0.93 0.74 1xssB1 ILE 25 HD13 0.22 0.00 -0.17 -0.04 0.88 0.89 1xssB1 THR 26 H 0.07 0.56 0.45 -0.55 8.28 8.81 1xssB1 THR 26 HA 0.07 0.27 1.15 -0.75 4.39 5.13 1xssB1 THR 26 HB 0.03 0.07 0.24 -0.04 4.32 4.61 1xssB1 THR 26 HG23 0.05 -0.02 0.00 -0.04 1.22 1.21 1xssB1 GLY 27 H 0.01 0.56 0.44 -0.55 8.43 8.89 1xssB1 GLY 27 HA2 -0.05 0.24 0.87 -0.51 4.01 4.56 1xssB1 GLY 27 HA3 -0.09 -0.01 0.33 -0.51 4.01 3.73 1xssB1 LYS 28 H -0.04 0.53 0.43 -0.55 8.42 8.79 1xssB1 LYS 28 HA -0.05 0.32 0.98 -0.75 4.32 4.81 1xssB1 LYS 28 HB2 -0.02 0.05 0.22 -0.04 1.87 2.08 1xssB1 LYS 28 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1xssB1 LYS 28 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 1xssB1 LYS 28 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 1xssB1 LYS 28 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xssB1 LYS 28 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1xssB1 LYS 28 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1xssB1 LYS 28 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1xssB1 GLY 29 H -0.03 0.60 0.49 -0.55 8.43 8.94 1xssB1 GLY 29 HA2 -0.02 0.03 0.66 -0.51 4.01 4.18 1xssB1 GLY 29 HA3 -0.03 0.16 0.71 -0.51 4.01 4.34 1xssB1 SER 30 H -0.03 0.63 0.49 -0.55 8.46 9.00 1xssB1 SER 30 HA 0.04 0.16 0.98 -0.75 4.49 4.91 1xssB1 SER 30 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 1xssB1 SER 30 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 1xssB1 GLY 31 H 0.13 0.78 0.49 -0.55 8.43 9.29 1xssB1 GLY 31 HA2 -0.05 0.07 0.85 -0.51 4.01 4.37 1xssB1 GLY 31 HA3 -0.35 0.03 0.43 -0.51 4.01 3.61 1xssB1 GLN 32 H 0.16 0.81 0.32 -0.55 8.47 9.22 1xssB1 GLN 32 HA 0.13 0.53 1.11 -0.75 4.36 5.37 1xssB1 GLN 32 HB2 0.11 -0.10 0.27 -0.04 2.15 2.39 1xssB1 GLN 32 HB3 0.12 -0.06 0.18 -0.04 2.02 2.22 1xssB1 GLN 32 HG2 0.09 0.13 0.00 -0.04 2.40 2.58 1xssB1 GLN 32 HG3 0.08 -0.06 -0.17 -0.04 2.39 2.21 1xssB1 GLN 32 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1xssB1 GLN 32 HE22 0.06 0.01 -0.06 -0.04 7.69 7.65 1xssB1 PRO 33 HA -0.08 0.06 0.36 -0.51 4.44 4.27 1xssB1 PRO 33 HB2 -0.78 -0.02 -0.02 -0.04 2.28 1.42 1xssB1 PRO 33 HB3 -0.41 0.08 -0.02 -0.04 2.02 1.62 1xssB1 PRO 33 HG2 -0.24 0.06 -0.00 -0.04 2.03 1.81 1xssB1 PRO 33 HG3 -0.42 -0.01 -0.11 -0.04 2.03 1.46 1xssB1 PRO 33 HD2 -0.15 0.23 0.15 -0.04 3.68 3.88 1xssB1 PRO 33 HD3 0.19 0.25 -0.05 -0.04 3.65 3.99 1xssB1 PHE 34 H -0.26 0.14 -0.16 -0.55 8.34 7.50 1xssB1 PHE 34 HA 0.08 0.17 0.53 -0.75 4.62 4.65 1xssB1 PHE 34 HB2 0.06 -0.02 0.00 -0.04 3.15 3.15 1xssB1 PHE 34 HB3 0.06 0.02 0.07 -0.04 3.06 3.17 1xssB1 PHE 34 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 1xssB1 PHE 34 HE2 0.02 -0.07 -0.13 -0.04 7.38 7.16 1xssB1 PHE 34 HZ 0.02 0.24 -0.24 -0.04 7.32 7.30 1xssB1 GLU 35 H 0.16 0.20 -0.29 -0.55 8.60 8.12 1xssB1 GLU 35 HA 0.15 0.16 0.77 -0.75 4.29 4.62 1xssB1 GLU 35 HB2 0.11 0.01 0.07 -0.04 2.09 2.23 1xssB1 GLU 35 HB3 0.09 -0.00 0.10 -0.04 1.99 2.14 1xssB1 GLU 35 HG2 0.16 -0.07 -0.02 -0.04 2.34 2.36 1xssB1 GLU 35 HG3 0.10 0.00 0.01 -0.04 2.34 2.41 1xssB1 GLY 36 H 0.16 0.26 -0.28 -0.55 8.43 8.02 1xssB1 GLY 36 HA2 0.17 -0.03 -0.23 -0.51 4.01 3.41 1xssB1 GLY 36 HA3 0.16 0.16 0.41 -0.51 4.01 4.23 1xssB1 ILE 37 H 0.13 0.18 -0.03 -0.55 8.25 7.98 1xssB1 ILE 37 HA -0.09 0.54 1.20 -0.75 4.18 5.08 1xssB1 ILE 37 HB -0.03 -0.01 0.07 -0.04 1.89 1.88 1xssB1 ILE 37 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.44 1xssB1 ILE 37 HG13 0.05 -0.09 -0.04 -0.04 1.21 1.09 1xssB1 ILE 37 HG23 -0.10 0.03 -0.14 -0.04 0.93 0.68 1xssB1 ILE 37 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.86 1xssB1 GLN 38 H -0.31 0.46 0.39 -0.55 8.47 8.46 1xssB1 GLN 38 HA -0.18 0.09 0.86 -0.75 4.36 4.38 1xssB1 GLN 38 HB2 -0.54 0.04 -0.06 -0.04 2.15 1.55 1xssB1 GLN 38 HB3 -0.99 -0.00 -0.18 -0.04 2.02 0.80 1xssB1 GLN 38 HG2 -0.21 0.07 -0.20 -0.04 2.40 2.03 1xssB1 GLN 38 HG3 -0.20 -0.09 -0.19 -0.04 2.39 1.86 1xssB1 GLN 38 HE21 0.13 0.13 -0.36 -0.04 6.97 6.83 1xssB1 GLN 38 HE22 0.03 0.00 -0.26 -0.04 7.69 7.42 1xssB1 ASN 39 H -0.09 0.71 0.45 -0.55 8.53 9.05 1xssB1 ASN 39 HA 0.05 0.39 0.97 -0.75 4.76 5.42 1xssB1 ASN 39 HB2 0.08 -0.01 0.17 -0.04 2.88 3.08 1xssB1 ASN 39 HB3 0.19 0.00 0.06 -0.04 2.79 3.00 1xssB1 ASN 39 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.98 1xssB1 ASN 39 HD22 0.07 0.00 -0.03 -0.04 7.74 7.74 1xssB1 MET 40 H 0.04 0.47 0.43 -0.55 8.47 8.86 1xssB1 MET 40 HA -0.01 0.12 0.79 -0.75 4.52 4.67 1xssB1 MET 40 HB2 -0.03 0.03 -0.18 -0.04 2.15 1.93 1xssB1 MET 40 HB3 -0.02 0.05 -0.29 -0.04 2.03 1.73 1xssB1 MET 40 HG2 0.05 -0.01 -0.21 -0.04 2.63 2.42 1xssB1 MET 40 HG3 0.00 -0.06 -0.35 -0.04 2.56 2.11 1xssB1 MET 40 HE3 0.17 0.04 -0.25 -0.04 2.10 2.02 1xssB1 ASP 41 H -0.03 0.67 0.43 -0.55 8.40 8.93 1xssB1 ASP 41 HA -0.03 0.26 1.21 -0.75 4.63 5.31 1xssB1 ASP 41 HB2 -0.03 0.01 0.22 -0.04 2.71 2.87 1xssB1 ASP 41 HB3 -0.03 0.01 0.06 -0.04 2.70 2.70 1xssB1 LEU 42 H -0.07 0.84 0.46 -0.55 8.37 9.05 1xssB1 LEU 42 HA -0.10 0.27 1.14 -0.75 4.35 4.91 1xssB1 LEU 42 HB2 -0.07 -0.07 0.06 -0.04 1.64 1.52 1xssB1 LEU 42 HB3 -0.14 0.02 -0.06 -0.04 1.64 1.43 1xssB1 LEU 42 HG -0.19 -0.07 -0.39 -0.04 1.64 0.95 1xssB1 LEU 42 HD13 -0.16 -0.01 -0.21 -0.04 0.93 0.52 1xssB1 LEU 42 HD23 -0.83 0.01 -0.24 -0.04 0.89 -0.21 1xssB1 THR 43 H -0.01 0.71 0.40 -0.55 8.28 8.83 1xssB1 THR 43 HA 0.01 0.34 1.13 -0.75 4.39 5.11 1xssB1 THR 43 HB 0.01 -0.06 0.12 -0.04 4.32 4.36 1xssB1 THR 43 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1xssB1 VAL 44 H 0.06 0.67 0.35 -0.55 8.24 8.77 1xssB1 VAL 44 HA 0.15 0.10 0.84 -0.75 4.13 4.47 1xssB1 VAL 44 HB 0.08 -0.08 0.29 -0.04 2.12 2.37 1xssB1 VAL 44 HG13 0.12 -0.03 -0.13 -0.04 0.97 0.89 1xssB1 VAL 44 HG23 0.19 0.02 0.05 -0.04 0.95 1.17 1xssB1 ILE 45 H 0.11 0.54 0.46 -0.55 8.25 8.82 1xssB1 ILE 45 HA 0.05 0.19 0.95 -0.75 4.18 4.63 1xssB1 ILE 45 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 1xssB1 ILE 45 HG12 0.09 0.09 -0.07 -0.04 1.49 1.55 1xssB1 ILE 45 HG13 0.07 -0.01 -0.13 -0.04 1.21 1.10 1xssB1 ILE 45 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 1xssB1 ILE 45 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1xssB1 GLU 46 H 0.12 0.37 0.29 -0.55 8.60 8.84 1xssB1 GLU 46 HA 0.06 0.15 0.72 -0.75 4.29 4.47 1xssB1 GLU 46 HB2 0.07 -0.09 0.07 -0.04 2.09 2.10 1xssB1 GLU 46 HB3 0.05 0.05 -0.01 -0.04 1.99 2.03 1xssB1 GLU 46 HG2 0.03 0.05 0.09 -0.04 2.34 2.48 1xssB1 GLU 46 HG3 0.05 0.03 -0.37 -0.04 2.34 2.00 1xssB1 GLY 47 H 0.07 0.19 0.13 -0.55 8.43 8.28 1xssB1 GLY 47 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 1xssB1 GLY 47 HA3 0.19 0.21 0.76 -0.51 4.01 4.66 1xssB1 GLY 48 H 0.10 -0.02 -0.34 -0.55 8.43 7.63 1xssB1 GLY 48 HA2 0.05 -0.01 0.36 -0.51 4.01 3.91 1xssB1 GLY 48 HA3 0.06 0.01 0.20 -0.51 4.01 3.77 1xssB1 PRO 49 HA -0.00 -0.05 0.39 -0.51 4.44 4.27 1xssB1 PRO 49 HB2 -0.04 0.14 -0.00 -0.04 2.28 2.34 1xssB1 PRO 49 HB3 -0.00 -0.09 0.09 -0.04 2.02 1.98 1xssB1 PRO 49 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1xssB1 PRO 49 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 1xssB1 PRO 49 HD2 0.03 0.12 0.34 -0.04 3.68 4.12 1xssB1 PRO 49 HD3 0.02 0.02 0.13 -0.04 3.65 3.78 1xssB1 LEU 50 H -0.10 0.08 0.10 -0.55 8.37 7.90 1xssB1 LEU 50 HA -0.30 0.19 0.43 -0.75 4.35 3.92 1xssB1 LEU 50 HB2 -0.46 0.05 0.09 -0.04 1.64 1.27 1xssB1 LEU 50 HB3 -1.38 -0.06 -0.00 -0.04 1.64 0.15 1xssB1 LEU 50 HG -0.12 -0.06 0.01 -0.04 1.64 1.43 1xssB1 LEU 50 HD13 -0.32 -0.01 -0.07 -0.04 0.93 0.48 1xssB1 LEU 50 HD23 -0.21 0.04 -0.14 -0.04 0.89 0.54 1xssB1 PRO 51 HA -0.20 0.16 0.58 -0.51 4.44 4.47 1xssB1 PRO 51 HB2 -0.12 -0.01 0.12 -0.04 2.28 2.23 1xssB1 PRO 51 HB3 -0.23 0.05 0.11 -0.04 2.02 1.91 1xssB1 PRO 51 HG2 -0.03 -0.04 -0.03 -0.04 2.03 1.89 1xssB1 PRO 51 HG3 -0.57 0.01 0.07 -0.04 2.03 1.51 1xssB1 PRO 51 HD2 -0.44 0.01 0.20 -0.04 3.68 3.40 1xssB1 PRO 51 HD3 -0.75 0.30 0.23 -0.04 3.65 3.39 1xssB1 PHE 52 H -0.87 0.06 -0.33 -0.55 8.34 6.65 1xssB1 PHE 52 HA -0.20 0.35 0.87 -0.75 4.62 4.89 1xssB1 PHE 52 HB2 -0.31 -0.10 -0.12 -0.04 3.15 2.57 1xssB1 PHE 52 HB3 -0.20 0.00 -0.21 -0.04 3.06 2.61 1xssB1 PHE 52 HD2 -0.21 0.12 -0.35 -0.04 7.28 6.80 1xssB1 PHE 52 HE2 -0.32 0.04 -0.17 -0.04 7.38 6.88 1xssB1 PHE 52 HZ -1.61 0.01 -0.19 -0.04 7.32 5.48 1xssB1 ALA 53 H -0.08 0.37 0.20 -0.55 8.40 8.34 1xssB1 ALA 53 HA -0.26 0.12 0.41 -0.75 4.34 3.85 1xssB1 ALA 53 HB3 -0.16 -0.02 0.12 -0.04 1.41 1.31 1xssB1 PHE 54 H -0.33 0.25 0.16 -0.55 8.34 7.86 1xssB1 PHE 54 HA -0.11 0.11 0.27 -0.75 4.62 4.14 1xssB1 PHE 54 HB2 -0.47 0.12 0.10 -0.04 3.15 2.86 1xssB1 PHE 54 HB3 -0.19 -0.01 -0.03 -0.04 3.06 2.79 1xssB1 PHE 54 HD2 0.04 0.02 -0.13 -0.04 7.28 7.16 1xssB1 PHE 54 HE2 0.16 0.02 -0.14 -0.04 7.38 7.38 1xssB1 PHE 54 HZ 0.04 -0.02 -0.18 -0.04 7.32 7.13 1xssB1 ASP 55 H -0.03 0.10 -0.40 -0.55 8.40 7.53 1xssB1 ASP 55 HA 0.27 0.05 0.21 -0.75 4.63 4.40 1xssB1 ASP 55 HB2 -0.17 -0.02 -0.15 -0.04 2.71 2.32 1xssB1 ASP 55 HB3 -0.44 0.01 -0.20 -0.04 2.70 2.04 1xssB1 ILE 56 H 0.04 0.42 -0.49 -0.55 8.25 7.67 1xssB1 ILE 56 HA 0.61 0.04 0.19 -0.75 4.18 4.26 1xssB1 ILE 56 HB 0.33 -0.02 -0.05 -0.04 1.89 2.11 1xssB1 ILE 56 HG12 -0.02 0.38 -0.12 -0.04 1.49 1.70 1xssB1 ILE 56 HG13 -0.20 0.03 -0.46 -0.04 1.21 0.55 1xssB1 ILE 56 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.64 1xssB1 ILE 56 HD13 -0.52 -0.03 -0.19 -0.04 0.88 0.10 1xssB1 LEU 57 H -0.05 0.55 -0.52 -0.55 8.37 7.81 1xssB1 LEU 57 HA -0.31 0.17 0.63 -0.75 4.35 4.08 1xssB1 LEU 57 HB2 -0.56 0.11 -0.10 -0.04 1.64 1.06 1xssB1 LEU 57 HB3 -0.76 -0.05 -0.11 -0.04 1.64 0.68 1xssB1 LEU 57 HG -0.38 -0.00 -0.18 -0.04 1.64 1.04 1xssB1 LEU 57 HD13 -0.73 0.00 -0.15 -0.04 0.93 0.01 1xssB1 LEU 57 HD23 -1.26 0.00 -0.27 -0.04 0.89 -0.67 1xssB1 THR 58 H 0.27 0.28 -0.17 -0.55 8.28 8.11 1xssB1 THR 58 HA 0.48 0.03 0.15 -0.75 4.39 4.30 1xssB1 THR 58 HB 0.38 0.01 -0.13 -0.04 4.32 4.54 1xssB1 THR 58 HG23 0.53 0.02 -0.14 -0.04 1.22 1.59 1xssB1 THR 59 H 0.16 0.19 -0.38 -0.55 8.28 7.70 1xssB1 THR 59 HA 0.02 0.13 0.32 -0.75 4.39 4.11 1xssB1 THR 59 HB -0.10 0.03 -0.05 -0.04 4.32 4.16 1xssB1 THR 59 HG23 -0.48 -0.01 -0.14 -0.04 1.22 0.55 1xssB1 VAL 60 H 0.01 0.41 -0.61 -0.55 8.24 7.51 1xssB1 VAL 60 HA 0.44 0.12 0.53 -0.75 4.13 4.47 1xssB1 VAL 60 HB -0.19 0.12 -0.05 -0.04 2.12 1.96 1xssB1 VAL 60 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.89 1xssB1 VAL 60 HG23 0.39 -0.03 -0.19 -0.04 0.95 1.09 1xssB1 PHE 61 H -0.00 0.21 -0.30 -0.55 8.34 7.70 1xssB1 PHE 61 HA 0.28 0.06 0.14 -0.75 4.62 4.34 1xssB1 PHE 61 HB2 0.20 0.13 -0.07 -0.04 3.15 3.37 1xssB1 PHE 61 HB3 0.21 -0.04 -0.15 -0.04 3.06 3.03 1xssB1 PHE 61 HD2 0.21 -0.00 -0.27 -0.04 7.28 7.17 1xssB1 PHE 61 HE2 -0.05 -0.02 -0.25 -0.04 7.38 7.01 1xssB1 PHE 61 HZ 0.02 -0.02 -0.21 -0.04 7.32 7.07 1xssB1 ASN 65 HA 0.21 -0.08 0.13 -0.75 4.76 4.26 1xssB1 ASN 65 HB2 -0.10 0.09 0.05 -0.04 2.88 2.88 1xssB1 ASN 65 HB3 0.39 0.01 0.06 -0.04 2.79 3.21 1xssB1 ASN 65 HD21 -1.25 0.01 -0.14 -0.04 7.03 5.61 1xssB1 ASN 65 HD22 0.16 0.06 -0.12 -0.04 7.74 7.80 1xssB1 ARG 66 H -0.09 0.14 -0.08 -0.55 8.46 7.88 1xssB1 ARG 66 HA -0.22 0.21 0.15 -0.75 4.34 3.72 1xssB1 ARG 66 HB2 -0.92 0.03 -0.05 -0.04 1.90 0.92 1xssB1 ARG 66 HB3 -2.98 -0.06 -0.13 -0.04 1.80 -1.42 1xssB1 ARG 66 HG2 -0.86 -0.03 -0.13 -0.04 1.67 0.61 1xssB1 ARG 66 HG3 -0.48 -0.00 -0.06 -0.04 1.67 1.08 1xssB1 ARG 66 HD2 -0.13 -0.02 -0.17 -0.04 3.22 2.85 1xssB1 ARG 66 HD3 -0.11 0.10 -0.21 -0.04 3.22 2.96 1xssB1 VAL 67 H -0.12 0.09 -0.88 -0.55 8.24 6.78 1xssB1 VAL 67 HA -0.06 -0.03 0.33 -0.75 4.13 3.62 1xssB1 VAL 67 HB -0.67 0.05 -0.16 -0.04 2.12 1.30 1xssB1 VAL 67 HG13 -0.34 -0.01 -0.16 -0.04 0.97 0.42 1xssB1 VAL 67 HG23 0.09 -0.02 -0.23 -0.04 0.95 0.74 1xssB1 PHE 68 H -0.02 0.45 -0.32 -0.55 8.34 7.90 1xssB1 PHE 68 HA -0.00 0.06 0.50 -0.75 4.62 4.42 1xssB1 PHE 68 HB2 -0.00 0.18 -0.04 -0.04 3.15 3.25 1xssB1 PHE 68 HB3 0.01 -0.03 -0.25 -0.04 3.06 2.75 1xssB1 PHE 68 HD2 0.01 0.09 -0.29 -0.04 7.28 7.05 1xssB1 PHE 68 HE2 0.07 -0.00 -0.27 -0.04 7.38 7.14 1xssB1 PHE 68 HZ 0.28 0.05 -0.24 -0.04 7.32 7.38 1xssB1 VAL 69 H 0.07 0.65 -0.11 -0.55 8.24 8.30 1xssB1 VAL 69 HA 0.03 0.22 0.56 -0.75 4.13 4.19 1xssB1 VAL 69 HB 0.23 0.03 -0.16 -0.04 2.12 2.18 1xssB1 VAL 69 HG13 -0.24 -0.04 -0.44 -0.04 0.97 0.22 1xssB1 VAL 69 HG23 -0.09 -0.04 -0.43 -0.04 0.95 0.35 1xssB1 LYS 70 H 0.04 0.56 0.21 -0.55 8.42 8.68 1xssB1 LYS 70 HA 0.17 0.18 0.59 -0.75 4.32 4.50 1xssB1 LYS 70 HB2 0.13 0.05 -0.20 -0.04 1.87 1.81 1xssB1 LYS 70 HB3 0.07 -0.10 0.24 -0.04 1.79 1.96 1xssB1 LYS 70 HG2 0.08 -0.10 -0.21 -0.04 1.46 1.19 1xssB1 LYS 70 HG3 0.13 0.24 0.09 -0.04 1.46 1.88 1xssB1 LYS 70 HD2 0.12 0.03 0.08 -0.04 1.69 1.88 1xssB1 LYS 70 HD3 0.09 -0.06 0.02 -0.04 1.68 1.69 1xssB1 LYS 70 HE2 0.07 -0.06 0.01 -0.04 2.99 2.97 1xssB1 LYS 70 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.92 1xssB1 TYR 71 H 0.29 0.25 0.21 -0.55 8.29 8.49 1xssB1 TYR 71 HA 0.03 0.10 0.86 -0.75 4.56 4.80 1xssB1 TYR 71 HB2 0.07 -0.01 0.12 -0.04 3.06 3.19 1xssB1 TYR 71 HB3 0.02 0.17 -0.09 -0.04 2.98 3.04 1xssB1 TYR 71 HD2 -0.03 0.15 -0.19 -0.04 7.15 7.04 1xssB1 TYR 71 HE2 -0.19 0.06 -0.10 -0.04 6.85 6.58 1xssB1 PRO 72 HA 0.06 0.07 0.50 -0.51 4.44 4.57 1xssB1 PRO 72 HB2 0.05 -0.13 0.06 -0.04 2.28 2.22 1xssB1 PRO 72 HB3 0.04 0.10 0.13 -0.04 2.02 2.25 1xssB1 PRO 72 HG2 0.05 -0.13 0.01 -0.04 2.03 1.93 1xssB1 PRO 72 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 1xssB1 PRO 72 HD2 -0.08 0.04 0.17 -0.04 3.68 3.76 1xssB1 PRO 72 HD3 -0.03 0.41 0.18 -0.04 3.65 4.17 1xssB1 GLU 73 H 0.04 0.11 0.17 -0.55 8.60 8.38 1xssB1 GLU 73 HA 0.04 0.16 0.36 -0.75 4.29 4.09 1xssB1 GLU 73 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1xssB1 GLU 73 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1xssB1 GLU 73 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1xssB1 GLU 73 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1xssB1 GLU 74 H 0.03 -0.01 -0.30 -0.55 8.60 7.78 1xssB1 GLU 74 HA 0.02 0.10 0.38 -0.75 4.29 4.03 1xssB1 GLU 74 HB2 0.03 0.01 -0.08 -0.04 2.09 2.02 1xssB1 GLU 74 HB3 0.03 0.01 0.06 -0.04 1.99 2.04 1xssB1 GLU 74 HG2 0.03 0.02 0.01 -0.04 2.34 2.35 1xssB1 GLU 74 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1xssB1 ILE 75 H 0.05 0.30 -0.38 -0.55 8.25 7.68 1xssB1 ILE 75 HA -0.01 0.09 0.84 -0.75 4.18 4.34 1xssB1 ILE 75 HB 0.12 0.06 -0.01 -0.04 1.89 2.01 1xssB1 ILE 75 HG12 0.00 0.05 -0.14 -0.04 1.49 1.36 1xssB1 ILE 75 HG13 0.03 -0.14 -0.18 -0.04 1.21 0.88 1xssB1 ILE 75 HG23 -0.26 0.04 -0.14 -0.04 0.93 0.52 1xssB1 ILE 75 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.63 1xssB1 VAL 76 H -0.06 0.06 0.11 -0.55 8.24 7.80 1xssB1 VAL 76 HA -0.07 0.08 0.34 -0.75 4.13 3.74 1xssB1 VAL 76 HB -0.06 -0.12 -0.01 -0.04 2.12 1.89 1xssB1 VAL 76 HG13 -0.07 -0.02 -0.51 -0.04 0.97 0.33 1xssB1 VAL 76 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.84 1xssB1 ASP 77 H -0.17 0.19 0.07 -0.55 8.40 7.95 1xssB1 ASP 77 HA -0.89 0.14 0.72 -0.75 4.63 3.84 1xssB1 ASP 77 HB2 -0.31 0.19 0.05 -0.04 2.71 2.59 1xssB1 ASP 77 HB3 -0.18 -0.02 0.18 -0.04 2.70 2.63 1xssB1 TYR 78 H -0.30 0.29 0.01 -0.55 8.29 7.74 1xssB1 TYR 78 HA -0.34 0.19 0.30 -0.75 4.56 3.95 1xssB1 TYR 78 HB2 -0.43 0.07 0.05 -0.04 3.06 2.71 1xssB1 TYR 78 HB3 -1.23 -0.05 0.01 -0.04 2.98 1.67 1xssB1 TYR 78 HD2 -0.83 0.06 -0.16 -0.04 7.15 6.18 1xssB1 TYR 78 HE2 -0.14 0.02 -0.15 -0.04 6.85 6.53 1xssB1 PHE 79 H -0.38 0.09 -0.28 -0.55 8.34 7.22 1xssB1 PHE 79 HA -0.38 0.14 0.44 -0.75 4.62 4.07 1xssB1 PHE 79 HB2 -0.17 0.11 -0.16 -0.04 3.15 2.89 1xssB1 PHE 79 HB3 -0.23 -0.04 -0.26 -0.04 3.06 2.50 1xssB1 PHE 79 HD2 -0.81 0.03 -0.14 -0.04 7.28 6.32 1xssB1 PHE 79 HE2 -0.40 0.03 -0.13 -0.04 7.38 6.84 1xssB1 PHE 79 HZ -1.23 0.03 -0.16 -0.04 7.32 5.92 1xssB1 LYS 80 H -0.01 0.14 -0.11 -0.55 8.42 7.88 1xssB1 LYS 80 HA 0.19 0.05 0.40 -0.75 4.32 4.20 1xssB1 LYS 80 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 1xssB1 LYS 80 HB3 0.09 -0.03 0.06 -0.04 1.79 1.86 1xssB1 LYS 80 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xssB1 LYS 80 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1xssB1 LYS 80 HD2 0.17 0.02 0.01 -0.04 1.69 1.84 1xssB1 LYS 80 HD3 0.11 -0.07 -0.04 -0.04 1.68 1.64 1xssB1 LYS 80 HE2 -0.01 -0.11 -0.27 -0.04 2.99 2.56 1xssB1 LYS 80 HE3 -0.19 -0.04 -0.04 -0.04 2.99 2.68 1xssB1 GLN 81 H -0.10 0.22 -0.54 -0.55 8.47 7.50 1xssB1 GLN 81 HA -0.02 0.10 0.41 -0.75 4.36 4.10 1xssB1 GLN 81 HB2 -0.23 0.11 0.02 -0.04 2.15 2.02 1xssB1 GLN 81 HB3 -0.14 -0.00 -0.06 -0.04 2.02 1.77 1xssB1 GLN 81 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.31 1xssB1 GLN 81 HG3 -0.10 0.05 0.01 -0.04 2.39 2.31 1xssB1 GLN 81 HE21 -0.10 0.23 -0.07 -0.04 6.97 6.99 1xssB1 GLN 81 HE22 -0.17 0.12 -0.44 -0.04 7.69 7.17 1xssB1 SER 82 H -0.16 0.21 -0.29 -0.55 8.46 7.67 1xssB1 SER 82 HA -0.20 0.10 0.36 -0.75 4.49 3.99 1xssB1 SER 82 HB2 -0.28 0.10 0.08 -0.04 3.95 3.81 1xssB1 SER 82 HB3 -0.42 0.07 0.12 -0.04 3.93 3.66 1xssB1 PHE 83 H 0.25 0.20 -0.40 -0.55 8.34 7.84 1xssB1 PHE 83 HA 0.08 -0.08 0.48 -0.75 4.62 4.35 1xssB1 PHE 83 HB2 0.10 0.03 -0.02 -0.04 3.15 3.22 1xssB1 PHE 83 HB3 0.10 -0.01 0.01 -0.04 3.06 3.12 1xssB1 PHE 83 HD2 0.18 0.13 -0.12 -0.04 7.28 7.43 1xssB1 PHE 83 HE2 0.33 0.00 -0.28 -0.04 7.38 7.39 1xssB1 PHE 83 HZ 0.21 -0.02 -0.14 -0.04 7.32 7.32 1xssB1 PRO 84 HA 0.39 0.01 0.32 -0.51 4.44 4.65 1xssB1 PRO 84 HB2 0.10 0.05 0.02 -0.04 2.28 2.41 1xssB1 PRO 84 HB3 0.10 -0.00 0.11 -0.04 2.02 2.18 1xssB1 PRO 84 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 1xssB1 PRO 84 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1xssB1 PRO 84 HD2 0.05 0.21 0.34 -0.04 3.68 4.24 1xssB1 PRO 84 HD3 0.08 0.06 0.23 -0.04 3.65 3.98 1xssB1 GLU 85 H 0.01 0.24 0.01 -0.55 8.60 8.32 1xssB1 GLU 85 HA 0.01 -0.02 0.43 -0.75 4.29 3.96 1xssB1 GLU 85 HB2 -0.08 0.21 0.16 -0.04 2.09 2.34 1xssB1 GLU 85 HB3 -0.05 -0.01 -0.00 -0.04 1.99 1.88 1xssB1 GLU 85 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 1xssB1 GLU 85 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.29 1xssB1 GLY 86 H -0.35 0.61 -0.11 -0.55 8.43 8.03 1xssB1 GLY 86 HA2 -1.69 -0.10 0.04 -0.51 4.01 1.74 1xssB1 GLY 86 HA3 -0.33 0.39 0.83 -0.51 4.01 4.38 1xssB1 TYR 87 H -0.21 0.45 0.35 -0.55 8.29 8.33 1xssB1 TYR 87 HA -0.06 0.14 0.73 -0.75 4.56 4.61 1xssB1 TYR 87 HB2 0.10 0.02 -0.23 -0.04 3.06 2.91 1xssB1 TYR 87 HB3 -0.13 0.01 -0.23 -0.04 2.98 2.59 1xssB1 TYR 87 HD2 0.16 0.03 -0.20 -0.04 7.15 7.10 1xssB1 TYR 87 HE2 0.59 -0.01 -0.18 -0.04 6.85 7.21 1xssB1 SER 88 H 0.20 0.55 0.38 -0.55 8.46 9.04 1xssB1 SER 88 HA -0.26 0.26 1.17 -0.75 4.49 4.91 1xssB1 SER 88 HB2 -0.14 0.03 0.18 -0.04 3.95 3.99 1xssB1 SER 88 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.83 1xssB1 TRP 89 H -0.35 0.52 0.46 -0.55 7.97 8.06 1xssB1 TRP 89 HA 0.01 0.32 1.01 -0.75 4.62 5.20 1xssB1 TRP 89 HB2 -0.24 0.03 0.06 -0.04 3.23 3.04 1xssB1 TRP 89 HB3 0.33 -0.06 -0.04 -0.04 3.23 3.42 1xssB1 TRP 89 HD1 0.16 -0.07 -0.17 -0.04 7.22 7.11 1xssB1 TRP 89 HE1 -0.10 0.09 -0.16 -0.04 10.20 9.99 1xssB1 TRP 89 HE3 -0.16 0.03 -0.69 -0.04 7.59 6.72 1xssB1 TRP 89 HZ2 -0.06 0.26 -0.09 -0.04 7.44 7.51 1xssB1 TRP 89 HZ3 -0.17 -0.04 -0.28 -0.04 7.13 6.60 1xssB1 TRP 89 HH2 -0.09 -0.06 -0.16 -0.04 7.19 6.84 1xssB1 GLU 90 H 0.16 0.55 0.46 -0.55 8.60 9.23 1xssB1 GLU 90 HA 0.05 0.27 1.10 -0.75 4.29 4.95 1xssB1 GLU 90 HB2 0.00 -0.04 0.18 -0.04 2.09 2.20 1xssB1 GLU 90 HB3 -0.01 0.00 0.10 -0.04 1.99 2.03 1xssB1 GLU 90 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1xssB1 GLU 90 HG3 -0.01 -0.04 -0.29 -0.04 2.34 1.95 1xssB1 ARG 91 H 0.07 0.52 0.43 -0.55 8.46 8.92 1xssB1 ARG 91 HA -0.08 0.36 1.07 -0.75 4.34 4.94 1xssB1 ARG 91 HB2 -0.11 0.01 -0.26 -0.04 1.90 1.50 1xssB1 ARG 91 HB3 0.13 -0.04 -0.05 -0.04 1.80 1.80 1xssB1 ARG 91 HG2 -0.38 0.02 -0.43 -0.04 1.67 0.84 1xssB1 ARG 91 HG3 -0.30 -0.04 -0.21 -0.04 1.67 1.08 1xssB1 ARG 91 HD2 -0.59 -0.02 -0.25 -0.04 3.22 2.32 1xssB1 ARG 91 HD3 -1.12 -0.06 -0.19 -0.04 3.22 1.81 1xssB1 SER 92 H -0.12 0.55 0.41 -0.55 8.46 8.76 1xssB1 SER 92 HA -0.12 0.23 1.08 -0.75 4.49 4.92 1xssB1 SER 92 HB2 -0.07 -0.00 0.08 -0.04 3.95 3.92 1xssB1 SER 92 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 1xssB1 MET 93 H -0.13 0.76 0.32 -0.55 8.47 8.87 1xssB1 MET 93 HA -0.17 0.23 0.87 -0.75 4.52 4.70 1xssB1 MET 93 HB2 -0.09 -0.03 0.16 -0.04 2.15 2.15 1xssB1 MET 93 HB3 -0.19 -0.04 -0.06 -0.04 2.03 1.70 1xssB1 MET 93 HG2 -1.73 -0.01 -0.19 -0.04 2.63 0.67 1xssB1 MET 93 HG3 -0.55 -0.05 -0.61 -0.04 2.56 1.30 1xssB1 MET 93 HE3 -0.23 0.01 -0.34 -0.04 2.10 1.50 1xssB1 SER 94 H -0.06 0.67 0.21 -0.55 8.46 8.73 1xssB1 SER 94 HA -0.01 0.17 1.00 -0.75 4.49 4.89 1xssB1 SER 94 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.91 1xssB1 SER 94 HB3 -0.03 -0.03 0.22 -0.04 3.93 4.05 1xssB1 TYR 95 H 0.20 0.68 0.31 -0.55 8.29 8.93 1xssB1 TYR 95 HA -0.08 0.22 0.87 -0.75 4.56 4.82 1xssB1 TYR 95 HB2 0.06 0.03 0.12 -0.04 3.06 3.22 1xssB1 TYR 95 HB3 -0.18 -0.10 0.08 -0.04 2.98 2.74 1xssB1 TYR 95 HD2 -0.33 0.10 -0.22 -0.04 7.15 6.65 1xssB1 TYR 95 HE2 0.30 0.01 -0.17 -0.04 6.85 6.95 1xssB1 GLU 96 H -0.03 0.55 0.30 -0.55 8.60 8.88 1xssB1 GLU 96 HA 0.05 0.13 0.37 -0.75 4.29 4.09 1xssB1 GLU 96 HB2 0.07 0.03 0.17 -0.04 2.09 2.32 1xssB1 GLU 96 HB3 0.04 0.01 0.16 -0.04 1.99 2.16 1xssB1 GLU 96 HG2 0.10 0.02 0.20 -0.04 2.34 2.61 1xssB1 GLU 96 HG3 0.23 0.03 -0.11 -0.04 2.34 2.45 1xssB1 ASP 97 H 0.29 0.01 -0.31 -0.55 8.40 7.84 1xssB1 ASP 97 HA 0.11 0.27 0.94 -0.75 4.63 5.19 1xssB1 ASP 97 HB2 0.11 0.04 0.23 -0.04 2.71 3.04 1xssB1 ASP 97 HB3 0.22 0.01 0.07 -0.04 2.70 2.96 1xssB1 GLY 98 H 0.08 0.46 -0.23 -0.55 8.43 8.19 1xssB1 GLY 98 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 1xssB1 GLY 98 HA3 -0.01 0.16 0.75 -0.51 4.01 4.40 1xssB1 GLY 99 H -0.01 -0.12 -0.31 -0.55 8.43 7.44 1xssB1 GLY 99 HA2 -0.69 0.21 0.29 -0.51 4.01 3.31 1xssB1 GLY 99 HA3 -1.00 -0.14 0.22 -0.51 4.01 2.58 1xssB1 ILE 100 H -0.58 0.47 0.37 -0.55 8.25 7.96 1xssB1 ILE 100 HA 0.11 0.23 0.89 -0.75 4.18 4.66 1xssB1 ILE 100 HB -0.05 0.09 -0.10 -0.04 1.89 1.79 1xssB1 ILE 100 HG12 -0.06 -0.05 -0.23 -0.04 1.49 1.12 1xssB1 ILE 100 HG13 -0.03 0.09 0.01 -0.04 1.21 1.24 1xssB1 ILE 100 HG23 -0.10 0.00 0.01 -0.04 0.93 0.80 1xssB1 ILE 100 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1xssB1 CYS 101 H 0.06 0.58 0.40 -0.55 8.50 9.00 1xssB1 CYS 101 HA -0.09 0.31 1.32 -0.75 4.58 5.37 1xssB1 CYS 101 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 1xssB1 CYS 101 HB3 -0.67 0.07 -0.03 -0.04 2.97 2.30 1xssB1 LEU 102 H -0.30 0.73 0.51 -0.55 8.37 8.76 1xssB1 LEU 102 HA -0.17 0.37 1.19 -0.75 4.35 4.99 1xssB1 LEU 102 HB2 -0.14 -0.06 0.13 -0.04 1.64 1.53 1xssB1 LEU 102 HB3 -0.11 0.04 0.13 -0.04 1.64 1.65 1xssB1 LEU 102 HG -0.10 -0.05 -0.13 -0.04 1.64 1.33 1xssB1 LEU 102 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1xssB1 LEU 102 HD23 -0.09 0.04 -0.02 -0.04 0.89 0.78 1xssB1 ALA 103 H -0.09 0.53 0.44 -0.55 8.40 8.73 1xssB1 ALA 103 HA -0.17 0.29 0.97 -0.75 4.34 4.67 1xssB1 ALA 103 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 1xssB1 THR 104 H -0.24 0.51 0.47 -0.55 8.28 8.48 1xssB1 THR 104 HA -0.44 0.34 1.11 -0.75 4.39 4.65 1xssB1 THR 104 HB -0.24 0.04 0.14 -0.04 4.32 4.21 1xssB1 THR 104 HG23 -0.12 -0.02 -0.07 -0.04 1.22 0.96 1xssB1 ASN 105 H -0.94 0.50 0.37 -0.55 8.53 7.92 1xssB1 ASN 105 HA -0.49 0.32 0.91 -0.75 4.76 4.75 1xssB1 ASN 105 HB2 -1.35 0.06 -0.17 -0.04 2.88 1.38 1xssB1 ASN 105 HB3 -2.11 -0.08 0.07 -0.04 2.79 0.62 1xssB1 ASN 105 HD21 -0.84 -0.04 -0.21 -0.04 7.03 5.91 1xssB1 ASN 105 HD22 -0.03 0.10 -0.21 -0.04 7.74 7.55 1xssB1 ASN 106 H -0.22 0.57 0.36 -0.55 8.53 8.70 1xssB1 ASN 106 HA -0.21 0.12 1.03 -0.75 4.76 4.94 1xssB1 ASN 106 HB2 -0.12 -0.02 0.11 -0.04 2.88 2.81 1xssB1 ASN 106 HB3 -0.07 -0.06 0.27 -0.04 2.79 2.89 1xssB1 ASN 106 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 1xssB1 ASN 106 HD22 -0.02 -0.06 -0.05 -0.04 7.74 7.57 1xssB1 ILE 107 H -0.23 0.64 0.40 -0.55 8.25 8.50 1xssB1 ILE 107 HA 0.12 0.34 1.18 -0.75 4.18 5.07 1xssB1 ILE 107 HB -0.28 -0.01 0.18 -0.04 1.89 1.74 1xssB1 ILE 107 HG12 -0.41 0.02 -0.20 -0.04 1.49 0.86 1xssB1 ILE 107 HG13 -0.42 -0.04 -0.28 -0.04 1.21 0.43 1xssB1 ILE 107 HG23 0.36 -0.01 -0.12 -0.04 0.93 1.11 1xssB1 ILE 107 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.33 1xssB1 THR 108 H 0.27 0.47 0.43 -0.55 8.28 8.90 1xssB1 THR 108 HA 0.23 0.34 0.92 -0.75 4.39 5.12 1xssB1 THR 108 HB 0.12 0.02 0.16 -0.04 4.32 4.58 1xssB1 THR 108 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1xssB1 MET 109 H 0.22 0.35 0.22 -0.55 8.47 8.71 1xssB1 MET 109 HA 0.11 0.20 1.09 -0.75 4.52 5.16 1xssB1 MET 109 HB2 0.27 0.17 0.17 -0.04 2.15 2.72 1xssB1 MET 109 HB3 0.04 0.01 0.03 -0.04 2.03 2.07 1xssB1 MET 109 HG2 -0.43 -0.03 -0.08 -0.04 2.63 2.05 1xssB1 MET 109 HG3 0.07 0.01 -0.17 -0.04 2.56 2.42 1xssB1 MET 109 HE3 -0.16 0.01 -0.02 -0.04 2.10 1.88 1xssB1 LYS 110 H -0.02 0.79 0.34 -0.55 8.42 8.97 1xssB1 LYS 110 HA 0.03 0.05 0.36 -0.75 4.32 4.00 1xssB1 LYS 110 HB2 -0.03 0.14 0.21 -0.04 1.87 2.14 1xssB1 LYS 110 HB3 -0.02 -0.27 -0.03 -0.04 1.79 1.42 1xssB1 LYS 110 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.37 1xssB1 LYS 110 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1xssB1 LYS 110 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1xssB1 LYS 110 HD3 0.01 0.08 -0.14 -0.04 1.68 1.58 1xssB1 LYS 110 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xssB1 LYS 110 HE3 0.02 0.03 -0.07 -0.04 2.99 2.92 1xssB1 LYS 111 H 0.02 0.17 0.10 -0.55 8.42 8.15 1xssB1 LYS 111 HA 0.01 0.19 0.80 -0.75 4.32 4.57 1xssB1 LYS 111 HB2 0.01 -0.01 0.27 -0.04 1.87 2.10 1xssB1 LYS 111 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1xssB1 LYS 111 HG2 0.03 0.13 0.00 -0.04 1.46 1.58 1xssB1 LYS 111 HG3 0.02 -0.06 0.09 -0.04 1.46 1.47 1xssB1 LYS 111 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1xssB1 LYS 111 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1xssB1 LYS 111 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xssB1 LYS 111 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1xssB1 ASP 112 H -0.00 -0.06 -0.16 -0.55 8.40 7.63 1xssB1 ASP 112 HA 0.00 0.15 0.42 -0.75 4.63 4.45 1xssB1 ASP 112 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 1xssB1 ASP 112 HB3 0.00 0.20 -0.11 -0.04 2.70 2.76 1xssB1 GLY 113 H -0.01 0.03 0.13 -0.55 8.43 8.03 1xssB1 GLY 113 HA2 -0.02 0.05 0.38 -0.51 4.01 3.90 1xssB1 GLY 113 HA3 -0.01 0.17 0.49 -0.51 4.01 4.15 1xssB1 SER 114 H -0.03 -0.03 -0.17 -0.55 8.46 7.69 1xssB1 SER 114 HA -0.02 0.26 0.65 -0.75 4.49 4.62 1xssB1 SER 114 HB2 -0.02 0.06 0.09 -0.04 3.95 4.03 1xssB1 SER 114 HB3 -0.02 0.06 -0.07 -0.04 3.93 3.87 1xssB1 ASN 115 H -0.07 -0.01 -0.35 -0.55 8.53 7.55 1xssB1 ASN 115 HA -0.18 0.02 0.31 -0.75 4.76 4.16 1xssB1 ASN 115 HB2 -0.06 0.14 0.21 -0.04 2.88 3.12 1xssB1 ASN 115 HB3 -0.11 0.02 0.26 -0.04 2.79 2.91 1xssB1 ASN 115 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.95 1xssB1 ASN 115 HD22 -0.02 0.05 -0.08 -0.04 7.74 7.64 1xssB1 CYS 116 H -0.16 -0.02 -0.07 -0.55 8.50 7.71 1xssB1 CYS 116 HA -0.14 0.35 1.11 -0.75 4.58 5.15 1xssB1 CYS 116 HB2 -0.04 0.14 -0.21 -0.04 2.97 2.81 1xssB1 CYS 116 HB3 -0.04 -0.18 -0.01 -0.04 2.97 2.70 1xssB1 PHE 117 H 0.06 0.83 0.41 -0.55 8.34 9.09 1xssB1 PHE 117 HA 0.09 0.23 0.89 -0.75 4.62 5.08 1xssB1 PHE 117 HB2 0.15 -0.03 0.16 -0.04 3.15 3.39 1xssB1 PHE 117 HB3 0.38 0.02 0.03 -0.04 3.06 3.45 1xssB1 PHE 117 HD2 0.09 0.12 -0.12 -0.04 7.28 7.33 1xssB1 PHE 117 HE2 -1.28 -0.00 -0.15 -0.04 7.38 5.91 1xssB1 PHE 117 HZ -0.61 -0.03 -0.12 -0.04 7.32 6.53 1xssB1 VAL 118 H 0.35 0.61 0.36 -0.55 8.24 9.01 1xssB1 VAL 118 HA 0.06 0.27 1.06 -0.75 4.13 4.77 1xssB1 VAL 118 HB 0.13 -0.05 0.05 -0.04 2.12 2.21 1xssB1 VAL 118 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 1xssB1 VAL 118 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.72 1xssB1 TYR 119 H 0.09 0.64 0.45 -0.55 8.29 8.92 1xssB1 TYR 119 HA 0.03 0.32 1.12 -0.75 4.56 5.28 1xssB1 TYR 119 HB2 0.10 -0.14 0.13 -0.04 3.06 3.11 1xssB1 TYR 119 HB3 0.04 0.03 -0.10 -0.04 2.98 2.91 1xssB1 TYR 119 HD2 0.17 -0.02 -0.41 -0.04 7.15 6.85 1xssB1 TYR 119 HE2 0.14 0.11 -0.12 -0.04 6.85 6.94 1xssB1 GLU 120 H 0.03 0.54 0.34 -0.55 8.60 8.97 1xssB1 GLU 120 HA 0.05 0.15 0.98 -0.75 4.29 4.71 1xssB1 GLU 120 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1xssB1 GLU 120 HB3 -0.03 -0.06 0.30 -0.04 1.99 2.16 1xssB1 GLU 120 HG2 -0.04 0.00 -0.20 -0.04 2.34 2.06 1xssB1 GLU 120 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1xssB1 ILE 121 H 0.04 0.64 0.36 -0.55 8.25 8.74 1xssB1 ILE 121 HA -0.14 0.36 1.31 -0.75 4.18 4.95 1xssB1 ILE 121 HB 0.11 -0.02 0.07 -0.04 1.89 2.00 1xssB1 ILE 121 HG12 -0.14 0.09 -0.08 -0.04 1.49 1.32 1xssB1 ILE 121 HG13 0.09 -0.18 -0.45 -0.04 1.21 0.62 1xssB1 ILE 121 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1xssB1 ILE 121 HD13 0.29 -0.00 -0.27 -0.04 0.88 0.86 1xssB1 ARG 122 H -0.13 0.50 0.44 -0.55 8.46 8.71 1xssB1 ARG 122 HA -0.03 0.36 1.11 -0.75 4.34 5.02 1xssB1 ARG 122 HB2 -0.07 0.00 0.02 -0.04 1.90 1.81 1xssB1 ARG 122 HB3 -0.10 -0.08 0.17 -0.04 1.80 1.75 1xssB1 ARG 122 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 1xssB1 ARG 122 HG3 -0.06 -0.00 -0.18 -0.04 1.67 1.38 1xssB1 ARG 122 HD2 -0.06 0.24 0.19 -0.04 3.22 3.55 1xssB1 ARG 122 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.07 1xssB1 PHE 123 H 0.05 0.54 0.42 -0.55 8.34 8.79 1xssB1 PHE 123 HA -0.04 0.28 1.10 -0.75 4.62 5.21 1xssB1 PHE 123 HB2 -0.02 0.01 -0.21 -0.04 3.15 2.89 1xssB1 PHE 123 HB3 0.07 -0.07 -0.03 -0.04 3.06 2.99 1xssB1 PHE 123 HD2 0.04 -0.03 -0.32 -0.04 7.28 6.93 1xssB1 PHE 123 HE2 -0.04 0.01 -0.18 -0.04 7.38 7.12 1xssB1 PHE 123 HZ 0.05 -0.01 -0.24 -0.04 7.32 7.08 1xssB1 ASP 124 H -0.45 0.70 0.40 -0.55 8.40 8.50 1xssB1 ASP 124 HA 0.07 0.30 1.10 -0.75 4.63 5.35 1xssB1 ASP 124 HB2 -0.10 -0.01 0.13 -0.04 2.71 2.68 1xssB1 ASP 124 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65 1xssB1 GLY 125 H 0.11 0.60 0.50 -0.55 8.43 9.10 1xssB1 GLY 125 HA2 0.05 0.38 1.27 -0.51 4.01 5.21 1xssB1 GLY 125 HA3 0.29 -0.04 0.40 -0.51 4.01 4.16 1xssB1 VAL 126 H -0.03 0.73 0.46 -0.55 8.24 8.85 1xssB1 VAL 126 HA 0.09 0.00 0.89 -0.75 4.13 4.36 1xssB1 VAL 126 HB -0.00 -0.06 0.17 -0.04 2.12 2.19 1xssB1 VAL 126 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1xssB1 VAL 126 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.81 1xssB1 ASN 127 H 0.00 0.15 0.17 -0.55 8.53 8.31 1xssB1 ASN 127 HA -0.02 0.05 0.28 -0.75 4.76 4.31 1xssB1 ASN 127 HB2 -0.15 0.20 -0.19 -0.04 2.88 2.70 1xssB1 ASN 127 HB3 -0.09 0.05 0.11 -0.04 2.79 2.82 1xssB1 ASN 127 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1xssB1 ASN 127 HD22 -0.05 0.10 -0.03 -0.04 7.74 7.72 1xssB1 PHE 128 H 0.11 0.01 -0.29 -0.55 8.34 7.63 1xssB1 PHE 128 HA 0.01 0.10 0.60 -0.75 4.62 4.58 1xssB1 PHE 128 HB2 -0.01 -0.01 -0.00 -0.04 3.15 3.09 1xssB1 PHE 128 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.91 1xssB1 PHE 128 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.04 1xssB1 PHE 128 HE2 -0.35 0.00 -0.11 -0.04 7.38 6.88 1xssB1 PHE 128 HZ -0.06 0.07 -0.21 -0.04 7.32 7.08 1xssB1 PRO 129 HA 0.04 0.07 0.44 -0.51 4.44 4.49 1xssB1 PRO 129 HB2 0.03 -0.11 0.05 -0.04 2.28 2.20 1xssB1 PRO 129 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1xssB1 PRO 129 HG2 0.05 0.06 0.14 -0.04 2.03 2.23 1xssB1 PRO 129 HG3 0.03 0.16 0.10 -0.04 2.03 2.28 1xssB1 PRO 129 HD2 0.13 -0.08 0.23 -0.04 3.68 3.91 1xssB1 PRO 129 HD3 0.04 0.38 0.34 -0.04 3.65 4.36 1xssB1 ALA 130 H 0.03 0.16 0.18 -0.55 8.40 8.23 1xssB1 ALA 130 HA 0.02 0.13 0.39 -0.75 4.34 4.12 1xssB1 ALA 130 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1xssB1 ASN 131 H 0.00 0.01 -0.26 -0.55 8.53 7.74 1xssB1 ASN 131 HA -0.02 0.26 0.71 -0.75 4.76 4.96 1xssB1 ASN 131 HB2 -0.02 0.04 0.13 -0.04 2.88 2.99 1xssB1 ASN 131 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 1xssB1 ASN 131 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1xssB1 ASN 131 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 1xssB1 GLY 132 H -0.01 0.46 -0.53 -0.55 8.43 7.80 1xssB1 GLY 132 HA2 -0.09 0.17 0.52 -0.51 4.01 4.10 1xssB1 GLY 132 HA3 -0.05 -0.02 0.30 -0.51 4.01 3.72 1xssB1 PRO 133 HA -0.17 0.14 0.33 -0.51 4.44 4.24 1xssB1 PRO 133 HB2 -0.31 -0.00 -0.13 -0.04 2.28 1.79 1xssB1 PRO 133 HB3 -0.26 0.12 0.01 -0.04 2.02 1.86 1xssB1 PRO 133 HG2 -1.14 -0.04 0.01 -0.04 2.03 0.82 1xssB1 PRO 133 HG3 -1.00 0.09 0.02 -0.04 2.03 1.10 1xssB1 PRO 133 HD2 -0.36 0.06 0.22 -0.04 3.68 3.55 1xssB1 PRO 133 HD3 -0.27 0.23 0.16 -0.04 3.65 3.73 1xssB1 VAL 134 H -0.21 0.11 -0.33 -0.55 8.24 7.25 1xssB1 VAL 134 HA -0.20 0.07 0.59 -0.75 4.13 3.83 1xssB1 VAL 134 HB -0.28 -0.00 0.04 -0.04 2.12 1.84 1xssB1 VAL 134 HG13 -0.73 0.03 -0.17 -0.04 0.97 0.06 1xssB1 VAL 134 HG23 -0.28 0.00 -0.07 -0.04 0.95 0.57 1xssB1 MET 135 H -0.09 0.11 -0.11 -0.55 8.47 7.84 1xssB1 MET 135 HA -0.05 0.15 0.51 -0.75 4.52 4.37 1xssB1 MET 135 HB2 -0.01 0.14 0.04 -0.04 2.15 2.27 1xssB1 MET 135 HB3 -0.01 0.07 0.08 -0.04 2.03 2.13 1xssB1 MET 135 HG2 0.06 -0.13 -0.17 -0.04 2.63 2.34 1xssB1 MET 135 HG3 0.06 0.04 -0.17 -0.04 2.56 2.45 1xssB1 MET 135 HE3 0.05 0.05 -0.08 -0.04 2.10 2.08 1xssB1 GLN 136 H -0.09 0.20 -0.40 -0.55 8.47 7.63 1xssB1 GLN 136 HA -0.06 0.20 0.67 -0.75 4.36 4.41 1xssB1 GLN 136 HB2 -0.09 -0.03 -0.14 -0.04 2.15 1.85 1xssB1 GLN 136 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 1xssB1 GLN 136 HG2 -0.05 0.08 -0.15 -0.04 2.40 2.24 1xssB1 GLN 136 HG3 -0.05 -0.04 -0.14 -0.04 2.39 2.12 1xssB1 GLN 136 HE21 -0.02 -0.09 -0.02 -0.04 6.97 6.79 1xssB1 GLN 136 HE22 -0.03 0.45 0.04 -0.04 7.69 8.11 1xssB1 ARG 137 H -0.12 0.13 -0.64 -0.55 8.46 7.28 1xssB1 ARG 137 HA -0.15 -0.12 0.36 -0.75 4.34 3.67 1xssB1 ARG 137 HB2 -0.11 0.18 -0.20 -0.04 1.90 1.73 1xssB1 ARG 137 HB3 -0.16 -0.07 0.12 -0.04 1.80 1.65 1xssB1 ARG 137 HG2 -0.21 -0.18 -0.45 -0.04 1.67 0.79 1xssB1 ARG 137 HG3 -0.14 0.19 -0.42 -0.04 1.67 1.26 1xssB1 ARG 137 HD2 -0.21 -0.09 -0.15 -0.04 3.22 2.74 1xssB1 ARG 137 HD3 -0.22 0.14 -0.35 -0.04 3.22 2.76 1xssB1 LYS 138 H -0.13 0.49 0.06 -0.55 8.42 8.28 1xssB1 LYS 138 HA -0.08 0.28 0.82 -0.75 4.32 4.60 1xssB1 LYS 138 HB2 -0.12 -0.10 0.05 -0.04 1.87 1.66 1xssB1 LYS 138 HB3 -0.08 -0.15 0.18 -0.04 1.79 1.70 1xssB1 LYS 138 HG2 -0.08 0.05 -0.40 -0.04 1.46 0.99 1xssB1 LYS 138 HG3 -0.08 -0.02 -0.10 -0.04 1.46 1.22 1xssB1 LYS 138 HD2 -0.05 -0.12 -0.01 -0.04 1.69 1.47 1xssB1 LYS 138 HD3 -0.06 0.19 -0.12 -0.04 1.68 1.65 1xssB1 LYS 138 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.79 1xssB1 LYS 138 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1xssB1 THR 139 H -0.13 0.09 -0.19 -0.55 8.28 7.50 1xssB1 THR 139 HA -0.11 0.16 0.76 -0.75 4.39 4.45 1xssB1 THR 139 HB -0.19 0.02 -0.07 -0.04 4.32 4.03 1xssB1 THR 139 HG23 -0.14 0.01 -0.16 -0.04 1.22 0.89 1xssB1 VAL 140 H -0.09 0.74 0.31 -0.55 8.24 8.66 1xssB1 VAL 140 HA -0.01 0.18 0.80 -0.75 4.13 4.35 1xssB1 VAL 140 HB -0.03 -0.00 -0.01 -0.04 2.12 2.03 1xssB1 VAL 140 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.80 1xssB1 VAL 140 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.52 1xssB1 LYS 141 H -0.07 0.27 0.29 -0.55 8.42 8.36 1xssB1 LYS 141 HA 0.01 0.03 0.45 -0.75 4.32 4.06 1xssB1 LYS 141 HB2 0.14 0.09 0.17 -0.04 1.87 2.23 1xssB1 LYS 141 HB3 0.08 0.18 -0.13 -0.04 1.79 1.88 1xssB1 LYS 141 HG2 0.04 -0.15 -0.18 -0.04 1.46 1.13 1xssB1 LYS 141 HG3 0.11 0.03 -0.45 -0.04 1.46 1.11 1xssB1 LYS 141 HD2 0.08 0.02 -0.09 -0.04 1.69 1.65 1xssB1 LYS 141 HD3 0.08 -0.05 -0.09 -0.04 1.68 1.57 1xssB1 LYS 141 HE2 0.14 0.10 -0.04 -0.04 2.99 3.15 1xssB1 LYS 141 HE3 0.14 0.05 0.03 -0.04 2.99 3.16 1xssB1 TRP 142 H 0.29 0.20 0.18 -0.55 7.97 8.09 1xssB1 TRP 142 HA 0.10 0.12 0.85 -0.75 4.62 4.93 1xssB1 TRP 142 HB2 0.08 0.02 0.09 -0.04 3.23 3.39 1xssB1 TRP 142 HB3 0.03 0.16 0.03 -0.04 3.23 3.42 1xssB1 TRP 142 HD1 0.14 -0.02 -0.08 -0.04 7.22 7.22 1xssB1 TRP 142 HE1 0.18 0.45 -0.02 -0.04 10.20 10.77 1xssB1 TRP 142 HE3 0.00 0.03 -0.15 -0.04 7.59 7.44 1xssB1 TRP 142 HZ2 0.36 0.03 -0.21 -0.04 7.44 7.59 1xssB1 TRP 142 HZ3 -0.03 -0.04 -0.29 -0.04 7.13 6.73 1xssB1 TRP 142 HH2 0.29 -0.02 -0.21 -0.04 7.19 7.20 1xssB1 GLU 143 H 0.33 0.44 0.35 -0.55 8.60 9.17 1xssB1 GLU 143 HA 0.17 0.07 0.62 -0.75 4.29 4.40 1xssB1 GLU 143 HB2 0.13 -0.03 0.15 -0.04 2.09 2.30 1xssB1 GLU 143 HB3 0.09 0.07 0.16 -0.04 1.99 2.27 1xssB1 GLU 143 HG2 0.28 -0.03 -0.03 -0.04 2.34 2.52 1xssB1 GLU 143 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.30 1xssB1 PRO 144 HA 0.08 0.06 0.58 -0.51 4.44 4.65 1xssB1 PRO 144 HB2 0.04 0.05 0.14 -0.04 2.28 2.48 1xssB1 PRO 144 HB3 0.08 -0.00 0.24 -0.04 2.02 2.29 1xssB1 PRO 144 HG2 0.05 -0.01 0.06 -0.04 2.03 2.09 1xssB1 PRO 144 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 1xssB1 PRO 144 HD2 0.09 0.02 0.26 -0.04 3.68 4.02 1xssB1 PRO 144 HD3 0.11 0.15 0.20 -0.04 3.65 4.06 1xssB1 SER 145 H 0.05 0.54 0.39 -0.55 8.46 8.90 1xssB1 SER 145 HA -0.00 0.15 0.73 -0.75 4.49 4.61 1xssB1 SER 145 HB2 -0.10 -0.01 0.03 -0.04 3.95 3.83 1xssB1 SER 145 HB3 -0.10 0.11 -0.29 -0.04 3.93 3.61 1xssB1 THR 146 H 0.00 0.26 0.15 -0.55 8.28 8.14 1xssB1 THR 146 HA 0.07 0.23 0.93 -0.75 4.39 4.86 1xssB1 THR 146 HB 0.04 -0.03 0.14 -0.04 4.32 4.44 1xssB1 THR 146 HG23 0.12 -0.01 -0.18 -0.04 1.22 1.11 1xssB1 GLU 147 H 0.10 0.77 0.26 -0.55 8.60 9.18 1xssB1 GLU 147 HA 0.02 0.16 0.74 -0.75 4.29 4.44 1xssB1 GLU 147 HB2 0.10 -0.02 -0.07 -0.04 2.09 2.05 1xssB1 GLU 147 HB3 0.11 0.04 0.11 -0.04 1.99 2.21 1xssB1 GLU 147 HG2 -0.01 0.00 -0.41 -0.04 2.34 1.88 1xssB1 GLU 147 HG3 0.01 -0.02 -0.35 -0.04 2.34 1.95 1xssB1 LYS 148 H 0.00 0.74 0.41 -0.55 8.42 9.01 1xssB1 LYS 148 HA -0.30 0.19 0.95 -0.75 4.32 4.40 1xssB1 LYS 148 HB2 0.04 0.02 0.30 -0.04 1.87 2.19 1xssB1 LYS 148 HB3 -0.12 0.00 0.04 -0.04 1.79 1.67 1xssB1 LYS 148 HG2 0.23 -0.04 0.03 -0.04 1.46 1.64 1xssB1 LYS 148 HG3 0.30 0.03 -0.00 -0.04 1.46 1.74 1xssB1 LYS 148 HD2 0.16 -0.09 -0.34 -0.04 1.69 1.37 1xssB1 LYS 148 HD3 0.11 -0.00 0.10 -0.04 1.68 1.84 1xssB1 LYS 148 HE2 0.38 -0.03 -0.10 -0.04 2.99 3.20 1xssB1 LYS 148 HE3 0.12 0.03 0.00 -0.04 2.99 3.11 1xssB1 MET 149 H -0.74 0.74 0.39 -0.55 8.47 8.33 1xssB1 MET 149 HA -0.28 0.34 1.05 -0.75 4.52 4.88 1xssB1 MET 149 HB2 -1.33 -0.05 0.05 -0.04 2.15 0.79 1xssB1 MET 149 HB3 -0.49 0.00 -0.05 -0.04 2.03 1.45 1xssB1 MET 149 HG2 -0.35 -0.02 -0.28 -0.04 2.63 1.94 1xssB1 MET 149 HG3 -0.37 -0.01 -0.19 -0.04 2.56 1.94 1xssB1 MET 149 HE3 -0.07 -0.01 -0.17 -0.04 2.10 1.80 1xssB1 TYR 150 H -0.41 0.66 0.37 -0.55 8.29 8.36 1xssB1 TYR 150 HA -0.17 0.09 0.71 -0.75 4.56 4.44 1xssB1 TYR 150 HB2 0.08 0.03 0.07 -0.04 3.06 3.21 1xssB1 TYR 150 HB3 -0.09 0.03 -0.12 -0.04 2.98 2.75 1xssB1 TYR 150 HD2 -0.10 0.08 -0.26 -0.04 7.15 6.83 1xssB1 TYR 150 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.69 1xssB1 VAL 151 H 0.06 0.14 0.14 -0.55 8.24 8.03 1xssB1 VAL 151 HA -0.16 0.21 0.83 -0.75 4.13 4.25 1xssB1 VAL 151 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1xssB1 VAL 151 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1xssB1 VAL 151 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1xssB1 ARG 152 H -0.09 0.74 0.25 -0.55 8.46 8.80 1xssB1 ARG 152 HA 0.04 0.05 0.72 -0.75 4.34 4.40 1xssB1 ARG 152 HB2 0.05 0.07 -0.18 -0.04 1.90 1.81 1xssB1 ARG 152 HB3 -0.09 0.02 0.03 -0.04 1.80 1.71 1xssB1 ARG 152 HG2 0.04 -0.00 -0.06 -0.04 1.67 1.61 1xssB1 ARG 152 HG3 0.01 0.01 -0.21 -0.04 1.67 1.44 1xssB1 ARG 152 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1xssB1 ARG 152 HD3 0.05 -0.07 0.09 -0.04 3.22 3.24 1xssB1 ASP 153 H 0.01 0.16 0.11 -0.55 8.40 8.13 1xssB1 ASP 153 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1xssB1 ASP 153 HB2 -0.01 0.14 -0.07 -0.04 2.71 2.74 1xssB1 ASP 153 HB3 0.00 0.03 0.19 -0.04 2.70 2.88 1xssB1 GLY 154 H -0.00 0.04 -0.16 -0.55 8.43 7.75 1xssB1 GLY 154 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1xssB1 GLY 154 HA3 0.01 0.12 0.47 -0.51 4.01 4.10 1xssB1 VAL 155 H -0.04 0.37 -0.39 -0.55 8.24 7.63 1xssB1 VAL 155 HA 0.00 0.19 0.96 -0.75 4.13 4.53 1xssB1 VAL 155 HB 0.00 0.19 0.24 -0.04 2.12 2.50 1xssB1 VAL 155 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1xssB1 VAL 155 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 1xssB1 LEU 156 H -0.27 0.47 0.30 -0.55 8.37 8.32 1xssB1 LEU 156 HA -0.31 0.15 1.03 -0.75 4.35 4.47 1xssB1 LEU 156 HB2 -1.11 -0.00 -0.03 -0.04 1.64 0.46 1xssB1 LEU 156 HB3 -0.66 -0.04 0.12 -0.04 1.64 1.01 1xssB1 LEU 156 HG -0.16 0.06 -0.31 -0.04 1.64 1.20 1xssB1 LEU 156 HD13 -0.27 0.02 -0.21 -0.04 0.93 0.43 1xssB1 LEU 156 HD23 -0.52 -0.02 -0.11 -0.04 0.89 0.21 1xssB1 LYS 157 H -0.42 0.74 0.42 -0.55 8.42 8.60 1xssB1 LYS 157 HA -0.23 0.28 1.10 -0.75 4.32 4.72 1xssB1 LYS 157 HB2 -1.59 0.03 0.15 -0.04 1.87 0.43 1xssB1 LYS 157 HB3 -0.55 -0.01 0.08 -0.04 1.79 1.27 1xssB1 LYS 157 HG2 -0.31 -0.05 -0.11 -0.04 1.46 0.95 1xssB1 LYS 157 HG3 -0.34 -0.05 -0.05 -0.04 1.46 0.98 1xssB1 LYS 157 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 1xssB1 LYS 157 HD3 -0.17 0.04 0.02 -0.04 1.68 1.53 1xssB1 LYS 157 HE2 -0.08 0.05 -0.09 -0.04 2.99 2.82 1xssB1 LYS 157 HE3 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1xssB1 GLY 158 H -0.15 0.63 0.31 -0.55 8.43 8.67 1xssB1 GLY 158 HA2 -0.05 0.36 0.89 -0.51 4.01 4.70 1xssB1 GLY 158 HA3 0.15 -0.05 0.25 -0.51 4.01 3.86 1xssB1 ASP 159 H 0.06 0.63 0.33 -0.55 8.40 8.87 1xssB1 ASP 159 HA 0.03 0.32 1.11 -0.75 4.63 5.35 1xssB1 ASP 159 HB2 0.14 -0.02 0.20 -0.04 2.71 2.99 1xssB1 ASP 159 HB3 0.07 0.01 0.10 -0.04 2.70 2.83 1xssB1 VAL 160 H 0.01 0.45 0.31 -0.55 8.24 8.46 1xssB1 VAL 160 HA -0.04 0.18 0.89 -0.75 4.13 4.40 1xssB1 VAL 160 HB -0.07 -0.02 -0.19 -0.04 2.12 1.80 1xssB1 VAL 160 HG13 -0.30 -0.01 -0.12 -0.04 0.97 0.50 1xssB1 VAL 160 HG23 -0.20 0.03 -0.34 -0.04 0.95 0.39 1xssB1 ASN 161 H -0.07 0.23 0.19 -0.55 8.53 8.34 1xssB1 ASN 161 HA -0.09 0.09 0.80 -0.75 4.76 4.80 1xssB1 ASN 161 HB2 -0.04 -0.00 0.25 -0.04 2.88 3.05 1xssB1 ASN 161 HB3 -0.04 0.03 0.07 -0.04 2.79 2.80 1xssB1 ASN 161 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1xssB1 ASN 161 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1xssB1 MET 162 H -0.21 0.72 0.47 -0.55 8.47 8.90 1xssB1 MET 162 HA -0.16 0.20 0.82 -0.75 4.52 4.62 1xssB1 MET 162 HB2 -0.45 0.06 0.04 -0.04 2.15 1.76 1xssB1 MET 162 HB3 -0.34 -0.05 -0.01 -0.04 2.03 1.59 1xssB1 MET 162 HG2 -1.08 0.01 -0.31 -0.04 2.63 1.21 1xssB1 MET 162 HG3 -2.95 -0.02 -0.14 -0.04 2.56 -0.59 1xssB1 MET 162 HE3 -1.10 -0.00 -0.11 -0.04 2.10 0.84 1xssB1 ALA 163 H 0.33 0.27 0.18 -0.55 8.40 8.63 1xssB1 ALA 163 HA 0.19 0.15 0.76 -0.75 4.34 4.70 1xssB1 ALA 163 HB3 0.10 0.02 -0.12 -0.04 1.41 1.37 1xssB1 LEU 164 H 0.13 0.73 0.28 -0.55 8.37 8.96 1xssB1 LEU 164 HA -0.15 0.29 1.02 -0.75 4.35 4.76 1xssB1 LEU 164 HB2 0.05 0.00 0.16 -0.04 1.64 1.81 1xssB1 LEU 164 HB3 -0.18 0.01 -0.05 -0.04 1.64 1.37 1xssB1 LEU 164 HG -1.65 -0.02 -0.20 -0.04 1.64 -0.28 1xssB1 LEU 164 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 1xssB1 LEU 164 HD23 -1.32 0.02 -0.28 -0.04 0.89 -0.73 1xssB1 LEU 165 H 0.00 0.58 0.32 -0.55 8.37 8.72 1xssB1 LEU 165 HA -0.49 0.13 0.61 -0.75 4.35 3.84 1xssB1 LEU 165 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 1xssB1 LEU 165 HB3 -0.02 -0.09 0.14 -0.04 1.64 1.63 1xssB1 LEU 165 HG -0.11 0.11 -0.22 -0.04 1.64 1.38 1xssB1 LEU 165 HD13 -0.30 0.03 0.04 -0.04 0.93 0.66 1xssB1 LEU 165 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1xssB1 LEU 166 H -0.21 0.66 0.21 -0.55 8.37 8.47 1xssB1 LEU 166 HA -0.09 0.14 0.89 -0.75 4.35 4.53 1xssB1 LEU 166 HB2 -0.08 0.20 -0.21 -0.04 1.64 1.51 1xssB1 LEU 166 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 1xssB1 LEU 166 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 1xssB1 LEU 166 HD13 -0.04 0.00 -0.20 -0.04 0.93 0.66 1xssB1 LEU 166 HD23 -0.08 -0.03 -0.23 -0.04 0.89 0.50 1xssB1 GLN 167 H -0.07 0.71 0.25 -0.55 8.47 8.82 1xssB1 GLN 167 HA -0.04 0.06 0.36 -0.75 4.36 3.99 1xssB1 GLN 167 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.15 1xssB1 GLN 167 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.96 1xssB1 GLN 167 HG2 -0.03 -0.02 -0.13 -0.04 2.40 2.18 1xssB1 GLN 167 HG3 -0.05 0.12 -0.27 -0.04 2.39 2.14 1xssB1 GLN 167 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1xssB1 GLN 167 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1xssB1 GLY 168 H -0.05 0.09 -0.13 -0.55 8.43 7.79 1xssB1 GLY 168 HA2 -0.02 0.10 0.52 -0.51 4.01 4.09 1xssB1 GLY 168 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.79 1xssB1 GLY 169 H -0.05 0.34 -0.89 -0.55 8.43 7.28 1xssB1 GLY 169 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1xssB1 GLY 169 HA3 -0.02 0.06 0.49 -0.51 4.01 4.02 1xssB1 GLY 170 H -0.06 0.05 0.13 -0.55 8.43 8.01 1xssB1 GLY 170 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 1xssB1 GLY 170 HA3 0.01 0.21 0.65 -0.51 4.01 4.36 1xssB1 HIS 171 H 0.17 0.16 0.19 -0.55 8.41 8.38 1xssB1 HIS 171 HA 0.07 0.34 1.11 -0.75 4.63 5.40 1xssB1 HIS 171 HB2 0.06 -0.02 -0.00 -0.04 3.26 3.26 1xssB1 HIS 171 HB3 0.08 -0.04 -0.10 -0.04 3.20 3.09 1xssB1 HIS 171 HD2 0.06 -0.02 -0.48 -0.04 6.97 6.49 1xssB1 HIS 171 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 1xssB1 TYR 172 H 0.25 0.57 0.23 -0.55 8.29 8.79 1xssB1 TYR 172 HA 0.10 0.10 0.81 -0.75 4.56 4.81 1xssB1 TYR 172 HB2 0.03 0.06 -0.06 -0.04 3.06 3.04 1xssB1 TYR 172 HB3 0.02 0.02 0.16 -0.04 2.98 3.14 1xssB1 TYR 172 HD2 0.05 0.03 0.00 -0.04 7.15 7.19 1xssB1 TYR 172 HE2 -0.03 -0.05 -0.04 -0.04 6.85 6.69 1xssB1 ARG 173 H 0.09 0.15 0.14 -0.55 8.46 8.29 1xssB1 ARG 173 HA 0.04 0.22 0.84 -0.75 4.34 4.69 1xssB1 ARG 173 HB2 0.03 -0.05 0.15 -0.04 1.90 1.98 1xssB1 ARG 173 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 1xssB1 ARG 173 HG2 0.08 -0.12 -0.11 -0.04 1.67 1.49 1xssB1 ARG 173 HG3 0.04 0.01 0.00 -0.04 1.67 1.69 1xssB1 ARG 173 HD2 0.02 0.31 0.04 -0.04 3.22 3.54 1xssB1 ARG 173 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.07 1xssB1 CYS 174 H -0.01 0.72 0.29 -0.55 8.50 8.96 1xssB1 CYS 174 HA -0.22 0.27 0.77 -0.75 4.58 4.64 1xssB1 CYS 174 HB2 -0.44 -0.03 -0.30 -0.04 2.97 2.16 1xssB1 CYS 174 HB3 0.14 -0.05 -0.12 -0.04 2.97 2.89 1xssB1 ASP 175 H -0.07 0.66 0.28 -0.55 8.40 8.72 1xssB1 ASP 175 HA -0.04 0.18 1.12 -0.75 4.63 5.15 1xssB1 ASP 175 HB2 -0.02 0.00 0.20 -0.04 2.71 2.86 1xssB1 ASP 175 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 1xssB1 PHE 176 H 0.06 0.62 0.39 -0.55 8.34 8.86 1xssB1 PHE 176 HA -0.15 0.29 0.97 -0.75 4.62 4.98 1xssB1 PHE 176 HB2 -0.18 -0.04 0.23 -0.04 3.15 3.12 1xssB1 PHE 176 HB3 -0.20 0.04 -0.05 -0.04 3.06 2.80 1xssB1 PHE 176 HD2 -0.28 -0.05 -0.36 -0.04 7.28 6.54 1xssB1 PHE 176 HE2 -0.39 -0.02 -0.20 -0.04 7.38 6.73 1xssB1 PHE 176 HZ -0.87 -0.02 -0.17 -0.04 7.32 6.21 1xssB1 ARG 177 H -0.07 0.56 0.34 -0.55 8.46 8.73 1xssB1 ARG 177 HA -0.01 0.15 0.93 -0.75 4.34 4.65 1xssB1 ARG 177 HB2 -0.05 -0.05 0.26 -0.04 1.90 2.02 1xssB1 ARG 177 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 1xssB1 ARG 177 HG2 0.01 -0.02 -0.42 -0.04 1.67 1.19 1xssB1 ARG 177 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.55 1xssB1 ARG 177 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1xssB1 ARG 177 HD3 0.04 0.08 0.13 -0.04 3.22 3.42 1xssB1 THR 178 H -0.12 0.68 0.33 -0.55 8.28 8.62 1xssB1 THR 178 HA -0.21 0.35 1.32 -0.75 4.39 5.09 1xssB1 THR 178 HB -0.43 -0.04 0.12 -0.04 4.32 3.92 1xssB1 THR 178 HG23 -0.96 0.01 -0.15 -0.04 1.22 0.09 1xssB1 THR 179 H -0.18 0.66 0.43 -0.55 8.28 8.64 1xssB1 THR 179 HA -0.18 0.23 1.06 -0.75 4.39 4.76 1xssB1 THR 179 HB -0.04 -0.08 0.18 -0.04 4.32 4.34 1xssB1 THR 179 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1xssB1 TYR 180 H 0.04 0.92 0.37 -0.55 8.29 9.07 1xssB1 TYR 180 HA 0.37 0.18 0.99 -0.75 4.56 5.34 1xssB1 TYR 180 HB2 -0.09 -0.04 0.13 -0.04 3.06 3.02 1xssB1 TYR 180 HB3 0.37 -0.02 -0.03 -0.04 2.98 3.26 1xssB1 TYR 180 HD2 0.27 0.07 -0.23 -0.04 7.15 7.22 1xssB1 TYR 180 HE2 -0.24 0.00 -0.20 -0.04 6.85 6.37 1xssB1 LYS 181 H 0.42 0.80 0.36 -0.55 8.42 9.46 1xssB1 LYS 181 HA 0.24 0.12 1.07 -0.75 4.32 5.00 1xssB1 LYS 181 HB2 0.12 -0.04 0.15 -0.04 1.87 2.06 1xssB1 LYS 181 HB3 0.09 0.09 0.01 -0.04 1.79 1.93 1xssB1 LYS 181 HG2 0.07 0.05 -0.14 -0.04 1.46 1.40 1xssB1 LYS 181 HG3 0.10 -0.05 -0.48 -0.04 1.46 0.98 1xssB1 LYS 181 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 1xssB1 LYS 181 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1xssB1 LYS 181 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 1xssB1 LYS 181 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1xssB1 ALA 182 H 0.24 0.13 0.15 -0.55 8.40 8.37 1xssB1 ALA 182 HA 0.00 0.06 0.64 -0.75 4.34 4.28 1xssB1 ALA 182 HB3 -0.44 0.02 0.17 -0.04 1.41 1.11 1xssB1 LYS 183 H -0.06 0.72 0.40 -0.55 8.42 8.93 1xssB1 LYS 183 HA -0.02 0.06 0.51 -0.75 4.32 4.12 1xssB1 LYS 183 HB2 -0.07 0.07 -0.11 -0.04 1.87 1.73 1xssB1 LYS 183 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.72 1xssB1 LYS 183 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1xssB1 LYS 183 HG3 -0.02 -0.04 -0.18 -0.04 1.46 1.19 1xssB1 LYS 183 HD2 -0.06 0.25 -0.35 -0.04 1.69 1.48 1xssB1 LYS 183 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.47 1xssB1 LYS 183 HE2 -0.04 -0.10 -0.11 -0.04 2.99 2.70 1xssB1 LYS 183 HE3 -0.06 -0.08 -0.22 -0.04 2.99 2.59 1xssB1 LYS 184 H -0.10 0.17 -0.28 -0.55 8.42 7.65 1xssB1 LYS 184 HA -0.04 0.10 0.63 -0.75 4.32 4.26 1xssB1 LYS 184 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1xssB1 LYS 184 HB3 -0.05 0.01 -0.13 -0.04 1.79 1.57 1xssB1 LYS 184 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1xssB1 LYS 184 HG3 -0.10 0.08 -0.39 -0.04 1.46 1.00 1xssB1 LYS 184 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1xssB1 LYS 184 HD3 -0.05 -0.13 -0.05 -0.04 1.68 1.42 1xssB1 LYS 184 HE2 -0.07 0.02 -0.19 -0.04 2.99 2.70 1xssB1 LYS 184 HE3 -0.07 0.06 -0.05 -0.04 2.99 2.90 1xssB1 VAL 185 H -0.04 0.09 0.10 -0.55 8.24 7.84 1xssB1 VAL 185 HA -0.05 0.07 0.49 -0.75 4.13 3.88 1xssB1 VAL 185 HB -0.03 -0.02 0.14 -0.04 2.12 2.16 1xssB1 VAL 185 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1xssB1 VAL 185 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.93 1xssB1 VAL 186 H -0.09 0.21 0.24 -0.55 8.24 8.05 1xssB1 VAL 186 HA -0.10 0.19 0.77 -0.75 4.13 4.24 1xssB1 VAL 186 HB -0.23 -0.05 0.04 -0.04 2.12 1.84 1xssB1 VAL 186 HG13 -0.25 0.07 -0.36 -0.04 0.97 0.39 1xssB1 VAL 186 HG23 -0.54 0.03 -0.10 -0.04 0.95 0.30 1xssB1 GLN 187 H -0.08 0.14 0.07 -0.55 8.47 8.06 1xssB1 GLN 187 HA -0.02 0.04 0.49 -0.75 4.36 4.12 1xssB1 GLN 187 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 1xssB1 GLN 187 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.93 1xssB1 GLN 187 HG2 -0.02 0.06 -0.33 -0.04 2.40 2.08 1xssB1 GLN 187 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1xssB1 GLN 187 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1xssB1 GLN 187 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1xssB1 LEU 188 H 0.01 0.10 0.15 -0.55 8.37 8.09 1xssB1 LEU 188 HA 0.09 0.16 0.67 -0.75 4.35 4.52 1xssB1 LEU 188 HB2 0.01 -0.06 0.08 -0.04 1.64 1.64 1xssB1 LEU 188 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 1xssB1 LEU 188 HG 0.04 0.03 0.03 -0.04 1.64 1.70 1xssB1 LEU 188 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1xssB1 LEU 188 HD23 0.14 0.04 -0.17 -0.04 0.89 0.86 1xssB1 PRO 189 HA -0.01 0.03 0.58 -0.51 4.44 4.54 1xssB1 PRO 189 HB2 0.03 0.17 0.05 -0.04 2.28 2.49 1xssB1 PRO 189 HB3 -0.06 0.12 0.05 -0.04 2.02 2.09 1xssB1 PRO 189 HG2 0.02 0.02 -0.10 -0.04 2.03 1.92 1xssB1 PRO 189 HG3 0.03 -0.03 -0.02 -0.04 2.03 1.97 1xssB1 PRO 189 HD2 -0.08 0.05 0.13 -0.04 3.68 3.73 1xssB1 PRO 189 HD3 0.03 0.18 0.11 -0.04 3.65 3.92 1xssB1 ASP 190 H 0.03 0.06 0.17 -0.55 8.40 8.11 1xssB1 ASP 190 HA 0.07 0.08 0.63 -0.75 4.63 4.66 1xssB1 ASP 190 HB2 0.07 0.05 0.07 -0.04 2.71 2.86 1xssB1 ASP 190 HB3 0.08 -0.04 0.18 -0.04 2.70 2.89 1xssB1 TYR 191 H 0.18 0.04 0.20 -0.55 8.29 8.16 1xssB1 TYR 191 HA -0.05 0.27 0.60 -0.75 4.56 4.62 1xssB1 TYR 191 HB2 -0.03 -0.07 0.23 -0.04 3.06 3.15 1xssB1 TYR 191 HB3 -0.06 -0.03 0.16 -0.04 2.98 3.01 1xssB1 TYR 191 HD2 -0.19 -0.05 -0.08 -0.04 7.15 6.79 1xssB1 TYR 191 HE2 -0.32 -0.04 -0.07 -0.04 6.85 6.38 1xssB1 HIS 192 H -0.76 0.53 0.46 -0.55 8.41 8.10 1xssB1 HIS 192 HA -0.38 0.08 0.62 -0.75 4.63 4.20 1xssB1 HIS 192 HB2 -0.10 0.06 0.29 -0.04 3.26 3.47 1xssB1 HIS 192 HB3 -0.06 0.07 -0.13 -0.04 3.20 3.03 1xssB1 HIS 192 HD2 -0.17 0.12 -0.04 -0.04 6.97 6.84 1xssB1 HIS 192 HE1 -0.02 -0.07 -0.08 -0.04 7.75 7.53 1xssB1 PHE 193 H -0.01 0.61 0.45 -0.55 8.34 8.83 1xssB1 PHE 193 HA -0.31 0.32 1.19 -0.75 4.62 5.07 1xssB1 PHE 193 HB2 -1.13 -0.09 -0.02 -0.04 3.15 1.87 1xssB1 PHE 193 HB3 -0.28 0.01 0.01 -0.04 3.06 2.77 1xssB1 PHE 193 HD2 -0.12 0.07 -0.15 -0.04 7.28 7.04 1xssB1 PHE 193 HE2 0.15 0.07 -0.25 -0.04 7.38 7.31 1xssB1 PHE 193 HZ 0.21 0.01 -0.11 -0.04 7.32 7.39 1xssB1 VAL 194 H -0.06 0.55 0.28 -0.55 8.24 8.47 1xssB1 VAL 194 HA -0.19 0.22 0.94 -0.75 4.13 4.35 1xssB1 VAL 194 HB -0.14 -0.08 0.06 -0.04 2.12 1.91 1xssB1 VAL 194 HG13 -0.57 0.01 -0.31 -0.04 0.97 0.06 1xssB1 VAL 194 HG23 -0.14 -0.01 -0.24 -0.04 0.95 0.52 1xssB1 ASP 195 H -0.06 0.74 0.35 -0.55 8.40 8.88 1xssB1 ASP 195 HA 0.01 0.16 0.96 -0.75 4.63 5.00 1xssB1 ASP 195 HB2 -0.06 -0.00 0.20 -0.04 2.71 2.81 1xssB1 ASP 195 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1xssB1 HIS 196 H 0.07 0.68 0.47 -0.55 8.41 9.09 1xssB1 HIS 196 HA -0.07 0.35 1.14 -0.75 4.63 5.30 1xssB1 HIS 196 HB2 -0.08 -0.10 -0.02 -0.04 3.26 3.02 1xssB1 HIS 196 HB3 -0.06 -0.03 -0.06 -0.04 3.20 3.01 1xssB1 HIS 196 HD2 -0.08 -0.04 -0.19 -0.04 6.97 6.61 1xssB1 HIS 196 HE1 -0.11 0.02 -0.22 -0.04 7.75 7.40 1xssB1 ARG 197 H 0.10 0.42 0.16 -0.55 8.46 8.59 1xssB1 ARG 197 HA 0.11 0.05 0.63 -0.75 4.34 4.37 1xssB1 ARG 197 HB2 0.09 0.04 -0.02 -0.04 1.90 1.97 1xssB1 ARG 197 HB3 0.15 -0.03 0.16 -0.04 1.80 2.05 1xssB1 ARG 197 HG2 0.19 0.02 -0.26 -0.04 1.67 1.58 1xssB1 ARG 197 HG3 0.13 0.02 0.04 -0.04 1.67 1.82 1xssB1 ARG 197 HD2 0.20 -0.02 -0.04 -0.04 3.22 3.32 1xssB1 ARG 197 HD3 0.15 -0.00 -0.06 -0.04 3.22 3.27 1xssB1 ILE 198 H 0.13 0.19 0.06 -0.55 8.25 8.09 1xssB1 ILE 198 HA 0.13 0.33 1.12 -0.75 4.18 5.00 1xssB1 ILE 198 HB 0.05 -0.01 -0.06 -0.04 1.89 1.83 1xssB1 ILE 198 HG12 0.24 -0.06 -0.21 -0.04 1.49 1.42 1xssB1 ILE 198 HG13 0.14 0.14 -0.02 -0.04 1.21 1.43 1xssB1 ILE 198 HG23 0.15 -0.02 -0.10 -0.04 0.93 0.92 1xssB1 ILE 198 HD13 0.16 -0.01 -0.32 -0.04 0.88 0.66 1xssB1 GLU 199 H 0.23 0.71 0.38 -0.55 8.60 9.37 1xssB1 GLU 199 HA 0.23 0.10 0.77 -0.75 4.29 4.64 1xssB1 GLU 199 HB2 0.22 -0.05 -0.10 -0.04 2.09 2.12 1xssB1 GLU 199 HB3 0.16 0.06 -0.03 -0.04 1.99 2.13 1xssB1 GLU 199 HG2 0.18 0.12 -0.21 -0.04 2.34 2.40 1xssB1 GLU 199 HG3 0.25 -0.06 -0.69 -0.04 2.34 1.80 1xssB1 ILE 200 H 0.19 0.21 0.16 -0.55 8.25 8.25 1xssB1 ILE 200 HA 0.17 0.19 0.89 -0.75 4.18 4.67 1xssB1 ILE 200 HB 0.19 0.03 0.19 -0.04 1.89 2.26 1xssB1 ILE 200 HG12 0.25 0.04 -0.05 -0.04 1.49 1.70 1xssB1 ILE 200 HG13 0.27 -0.07 -0.05 -0.04 1.21 1.32 1xssB1 ILE 200 HG23 0.15 0.00 -0.09 -0.04 0.93 0.94 1xssB1 ILE 200 HD13 0.29 -0.00 -0.10 -0.04 0.88 1.02 1xssB1 THR 201 H 0.10 0.44 0.21 -0.55 8.28 8.47 1xssB1 THR 201 HA 0.04 0.14 0.63 -0.75 4.39 4.45 1xssB1 THR 201 HB -0.01 -0.02 0.04 -0.04 4.32 4.29 1xssB1 THR 201 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1xssB1 SER 202 H 0.03 0.31 0.10 -0.55 8.46 8.35 1xssB1 SER 202 HA -0.13 0.13 0.49 -0.75 4.49 4.23 1xssB1 SER 202 HB2 -0.06 0.19 -0.10 -0.04 3.95 3.93 1xssB1 SER 202 HB3 -0.05 -0.10 -0.07 -0.04 3.93 3.67 1xssB1 HIS 203 H -0.40 0.35 0.21 -0.55 8.41 8.02 1xssB1 HIS 203 HA -0.24 0.23 0.68 -0.75 4.63 4.55 1xssB1 HIS 203 HB2 -0.65 -0.01 0.21 -0.04 3.26 2.78 1xssB1 HIS 203 HB3 -0.30 0.04 -0.07 -0.04 3.20 2.82 1xssB1 HIS 203 HD2 -0.10 0.00 -0.17 -0.04 6.97 6.65 1xssB1 HIS 203 HE1 -0.26 0.01 -0.09 -0.04 7.75 7.36 1xssB1 ASP 204 H -0.15 0.26 0.30 -0.55 8.40 8.27 1xssB1 ASP 204 HA -0.15 0.22 0.79 -0.75 4.63 4.73 1xssB1 ASP 204 HB2 -0.07 -0.03 0.21 -0.04 2.71 2.78 1xssB1 ASP 204 HB3 -0.09 0.09 0.13 -0.04 2.70 2.79 1xssB1 LYS 205 H -0.07 0.15 0.18 -0.55 8.42 8.12 1xssB1 LYS 205 HA -0.01 0.14 0.36 -0.75 4.32 4.06 1xssB1 LYS 205 HB2 -0.03 0.01 0.18 -0.04 1.87 1.99 1xssB1 LYS 205 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.80 1xssB1 LYS 205 HG2 0.01 0.06 -0.16 -0.04 1.46 1.33 1xssB1 LYS 205 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1xssB1 LYS 205 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1xssB1 LYS 205 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1xssB1 LYS 205 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1xssB1 LYS 205 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1xssB1 ASP 206 H -0.01 -0.01 -0.12 -0.55 8.40 7.70 1xssB1 ASP 206 HA 0.13 0.34 0.84 -0.75 4.63 5.18 1xssB1 ASP 206 HB2 0.01 -0.10 0.06 -0.04 2.71 2.65 1xssB1 ASP 206 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 1xssB1 TYR 207 H -0.14 0.49 -0.38 -0.55 8.29 7.71 1xssB1 TYR 207 HA -0.18 0.05 0.29 -0.75 4.56 3.97 1xssB1 TYR 207 HB2 -0.11 0.21 -0.07 -0.04 3.06 3.05 1xssB1 TYR 207 HB3 -0.49 -0.06 0.14 -0.04 2.98 2.53 1xssB1 TYR 207 HD2 -0.34 -0.05 -0.19 -0.04 7.15 6.53 1xssB1 TYR 207 HE2 -0.34 0.04 -0.02 -0.04 6.85 6.49 1xssB1 ASN 208 H -0.03 -0.03 -0.22 -0.55 8.53 7.71 1xssB1 ASN 208 HA 0.04 0.14 0.62 -0.75 4.76 4.80 1xssB1 ASN 208 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.80 1xssB1 ASN 208 HB3 0.01 0.09 0.10 -0.04 2.79 2.94 1xssB1 ASN 208 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 1xssB1 ASN 208 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 1xssB1 LYS 209 H -0.09 -0.06 -0.05 -0.55 8.42 7.68 1xssB1 LYS 209 HA -0.06 0.46 0.97 -0.75 4.32 4.94 1xssB1 LYS 209 HB2 -0.08 -0.16 0.12 -0.04 1.87 1.71 1xssB1 LYS 209 HB3 -0.06 0.09 0.03 -0.04 1.79 1.80 1xssB1 LYS 209 HG2 -0.04 -0.16 -0.25 -0.04 1.46 0.97 1xssB1 LYS 209 HG3 -0.04 0.00 -0.03 -0.04 1.46 1.35 1xssB1 LYS 209 HD2 -0.02 0.20 0.11 -0.04 1.69 1.93 1xssB1 LYS 209 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1xssB1 LYS 209 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1xssB1 LYS 209 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 1xssB1 VAL 210 H -0.12 0.59 0.28 -0.55 8.24 8.45 1xssB1 VAL 210 HA -0.14 0.24 1.09 -0.75 4.13 4.56 1xssB1 VAL 210 HB -0.34 -0.04 -0.02 -0.04 2.12 1.68 1xssB1 VAL 210 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.68 1xssB1 VAL 210 HG23 -0.97 -0.01 -0.28 -0.04 0.95 -0.35 1xssB1 LYS 211 H -0.03 0.80 0.41 -0.55 8.42 9.05 1xssB1 LYS 211 HA -0.00 0.29 1.12 -0.75 4.32 4.98 1xssB1 LYS 211 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 1xssB1 LYS 211 HB3 -0.00 -0.13 0.15 -0.04 1.79 1.76 1xssB1 LYS 211 HG2 0.04 0.03 -0.10 -0.04 1.46 1.39 1xssB1 LYS 211 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1xssB1 LYS 211 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.49 1xssB1 LYS 211 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.59 1xssB1 LYS 211 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.79 1xssB1 LYS 211 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 1xssB1 LEU 212 H 0.06 0.69 0.44 -0.55 8.37 9.01 1xssB1 LEU 212 HA 0.16 0.21 1.20 -0.75 4.35 5.16 1xssB1 LEU 212 HB2 0.16 -0.06 -0.18 -0.04 1.64 1.52 1xssB1 LEU 212 HB3 0.12 -0.03 0.00 -0.04 1.64 1.70 1xssB1 LEU 212 HG 0.18 0.06 -0.18 -0.04 1.64 1.66 1xssB1 LEU 212 HD13 0.28 0.04 -0.15 -0.04 0.93 1.06 1xssB1 LEU 212 HD23 0.32 0.03 -0.15 -0.04 0.89 1.05 1xssB1 TYR 213 H 0.23 0.62 0.44 -0.55 8.29 9.02 1xssB1 TYR 213 HA 0.04 0.38 1.09 -0.75 4.56 5.31 1xssB1 TYR 213 HB2 0.04 -0.03 -0.02 -0.04 3.06 3.00 1xssB1 TYR 213 HB3 0.06 -0.04 0.09 -0.04 2.98 3.06 1xssB1 TYR 213 HD2 0.05 -0.02 -0.09 -0.04 7.15 7.05 1xssB1 TYR 213 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1xssB1 GLU 214 H -0.56 0.48 0.35 -0.55 8.60 8.33 1xssB1 GLU 214 HA -0.09 0.30 0.96 -0.75 4.29 4.71 1xssB1 GLU 214 HB2 0.01 -0.06 -0.21 -0.04 2.09 1.79 1xssB1 GLU 214 HB3 -0.07 0.01 -0.08 -0.04 1.99 1.81 1xssB1 GLU 214 HG2 0.04 0.10 -0.23 -0.04 2.34 2.21 1xssB1 GLU 214 HG3 0.06 -0.12 -0.18 -0.04 2.34 2.06 1xssB1 HIS 215 H 0.02 0.50 0.32 -0.55 8.41 8.71 1xssB1 HIS 215 HA -0.13 0.36 1.04 -0.75 4.63 5.15 1xssB1 HIS 215 HB2 0.02 -0.06 0.01 -0.04 3.26 3.19 1xssB1 HIS 215 HB3 0.06 -0.06 0.13 -0.04 3.20 3.29 1xssB1 HIS 215 HD2 0.01 0.21 0.06 -0.04 6.97 7.20 1xssB1 HIS 215 HE1 0.05 -0.06 -0.06 -0.04 7.75 7.64 1xssB1 ALA 216 H 0.13 0.69 0.35 -0.55 8.40 9.02 1xssB1 ALA 216 HA -0.24 0.25 0.89 -0.75 4.34 4.49 1xssB1 ALA 216 HB3 -0.16 0.03 0.01 -0.04 1.41 1.25 1xssB1 LYS 217 H -0.23 0.50 0.32 -0.55 8.42 8.45 1xssB1 LYS 217 HA -0.09 0.07 0.93 -0.75 4.32 4.47 1xssB1 LYS 217 HB2 -0.09 0.04 -0.09 -0.04 1.87 1.69 1xssB1 LYS 217 HB3 -0.11 -0.10 0.07 -0.04 1.79 1.61 1xssB1 LYS 217 HG2 -0.01 0.17 -0.13 -0.04 1.46 1.45 1xssB1 LYS 217 HG3 -0.00 0.11 0.16 -0.04 1.46 1.69 1xssB1 LYS 217 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.51 1xssB1 LYS 217 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1xssB1 LYS 217 HE2 0.08 0.04 0.01 -0.04 2.99 3.08 1xssB1 LYS 217 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 1xssB1 ALA 218 H -0.24 0.63 0.25 -0.55 8.40 8.50 1xssB1 ALA 218 HA -0.21 0.19 1.05 -0.75 4.34 4.62 1xssB1 ALA 218 HB3 -0.82 -0.02 0.12 -0.04 1.41 0.66 1xssB1 HIS 219 H -0.15 0.63 0.46 -0.55 8.41 8.81 1xssB1 HIS 219 HA 0.02 0.10 0.56 -0.75 4.63 4.55 1xssB1 HIS 219 HB2 0.02 -0.06 0.15 -0.04 3.26 3.34 1xssB1 HIS 219 HB3 -0.02 0.21 -0.15 -0.04 3.20 3.20 1xssB1 HIS 219 HD2 -0.05 0.13 -0.17 -0.04 6.97 6.84 1xssB1 HIS 219 HE1 -0.47 0.00 -0.08 -0.04 7.75 7.16 1xssB1 SER 220 H 0.23 0.20 0.15 -0.55 8.46 8.49 1xssB1 SER 220 HA 0.32 0.19 0.97 -0.75 4.49 5.21 1xssB1 SER 220 HB2 0.14 0.02 0.10 -0.04 3.95 4.16 1xssB1 SER 220 HB3 0.17 0.04 0.21 -0.04 3.93 4.31 1xssB1 GLY 221 H 0.75 -0.02 -0.26 -0.55 8.43 8.35 1xssB1 GLY 221 HA2 -0.13 -0.02 0.25 -0.51 4.01 3.60 1xssB1 GLY 221 HA3 0.04 0.19 0.53 -0.51 4.01 4.26 1xssB1 LEU 222 H -0.09 0.06 0.09 -0.55 8.37 7.89 1xssB1 LEU 222 HA -0.05 0.05 0.41 -0.75 4.35 4.01 1xssB1 LEU 222 HB2 -0.07 -0.07 0.10 -0.04 1.64 1.56 1xssB1 LEU 222 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 1xssB1 LEU 222 HG -0.02 0.35 -0.14 -0.04 1.64 1.79 1xssB1 LEU 222 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.84 1xssB1 LEU 222 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1xssB1 PRO 223 HA 0.02 0.05 0.45 -0.51 4.44 4.46 1xssB1 PRO 223 HB2 0.00 0.19 0.04 -0.04 2.28 2.46 1xssB1 PRO 223 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1xssB1 PRO 223 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1xssB1 PRO 223 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1xssB1 PRO 223 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1xssB1 PRO 223 HD3 -0.03 0.12 0.23 -0.04 3.65 3.93 1xssB1 ARG 224 H 0.02 0.09 0.16 -0.55 8.46 8.17 1xssB1 ARG 224 HA 0.00 0.13 0.41 -0.75 4.34 4.13 1xssB1 ARG 224 HB2 0.01 -0.00 0.10 -0.04 1.90 1.96 1xssB1 ARG 224 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1xssB1 ARG 224 HG2 0.01 -0.06 0.07 -0.04 1.67 1.66 1xssB1 ARG 224 HG3 0.01 0.01 -0.21 -0.04 1.67 1.44 1xssB1 ARG 224 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 1xssB1 ARG 224 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1xssB1 LEU 225 H 0.01 0.01 -0.19 -0.55 8.37 7.65 1xssB1 LEU 225 HA 0.00 0.10 0.74 -0.75 4.35 4.43 1xssB1 LEU 225 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1xssB1 LEU 225 HB3 0.00 0.12 0.01 -0.04 1.64 1.73 1xssB1 LEU 225 HG 0.01 -0.09 -0.01 -0.04 1.64 1.51 1xssB1 LEU 225 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1xssB1 LEU 225 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1xssB1 ALA 226 H -0.00 0.09 0.14 -0.55 8.40 8.07 1xssB1 ALA 226 HA -0.01 0.13 0.46 -0.75 4.34 4.16 1xssB1 ALA 226 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xssB1 LYS 227 H -0.01 0.13 0.05 -0.55 8.42 8.03 1xssB1 LYS 227 HA -0.01 0.04 0.19 -0.75 4.32 3.79 1xssB1 LYS 227 HB2 -0.00 0.20 -0.14 -0.04 1.87 1.89 1xssB1 LYS 227 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1xssB1 LYS 227 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1xssB1 LYS 227 HG3 -0.00 -0.08 -0.18 -0.04 1.46 1.16 1xssB1 LYS 227 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1xssB1 LYS 227 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 1xssB1 LYS 227 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xssB1 LYS 227 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96