============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 1.188 15.552 -2.537 -99.200 -91.000 TYR 12 0.840 -7.763 19.737 2.215 -99.200 -91.000 PHE 20 1.000 2.039 23.433 11.878 -99.200 -91.000 PHE 26 1.000 7.259 17.776 -2.241 -99.200 -91.000 PHE 45 1.000 11.461 17.989 13.612 -99.200 -91.000 PHE 49 1.000 8.741 7.372 4.325 -99.200 -91.000 TYR 54 0.840 0.326 9.203 -0.378 -99.200 -91.000 PHE 55 1.000 4.030 9.595 -3.460 -99.200 -91.000 PHE 58 1.000 8.658 7.130 -5.134 -99.200 -91.000 PHE 69 1.000 7.710 22.093 -1.082 -99.200 -91.000 PHE 100 1.000 -3.210 19.678 -9.811 -99.200 -91.000 PHE 104 1.000 -8.788 20.785 -18.025 -99.200 -91.000 PHE 108 1.000 -1.019 24.614 -12.397 -99.200 -91.000 PHE 127 1.000 5.960 11.067 22.271 -99.200 -91.000 PHE 129 1.000 -2.968 8.485 27.909 -99.200 -91.000 PHE 138 1.000 -6.391 15.999 16.858 -99.200 -91.000 HIS 155 0.900 -6.747 16.332 32.613 -99.200 -91.000 TYR 162 0.840 -10.633 13.339 31.479 -99.200 -91.000 PHE 163 1.000 -7.592 16.294 23.250 -99.200 -91.000 TYR 195 0.840 1.261 19.511 24.532 -99.200 -91.000 TYR 198 0.840 2.438 27.054 17.706 -99.200 -91.000 TYR 213 0.840 2.283 8.022 19.843 -99.200 -91.000 PHE 214 1.000 -1.116 13.713 27.134 -99.200 -91.000 PHE 224 1.000 -2.875 14.567 12.190 -99.200 -91.000 TYR 231 0.840 6.118 8.688 9.369 -99.200 -91.000 PHE 234 1.000 1.557 17.899 11.052 -99.200 -91.000 TYR 235 0.840 7.637 14.163 16.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hikM1 LYS 3 HA -0.19 -0.10 0.27 -0.75 4.32 3.54 2hikM1 LYS 3 HB2 -0.14 -0.05 0.07 -0.04 1.87 1.71 2hikM1 LYS 3 HB3 -0.15 -0.05 0.10 -0.04 1.79 1.64 2hikM1 LYS 3 HG2 -0.10 0.02 -0.13 -0.04 1.46 1.21 2hikM1 LYS 3 HG3 -0.12 -0.01 -0.04 -0.04 1.46 1.25 2hikM1 LYS 3 HD2 -0.09 -0.03 -0.00 -0.04 1.69 1.53 2hikM1 LYS 3 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 2hikM1 LYS 3 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.85 2hikM1 LYS 3 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.85 2hikM1 ALA 4 H -0.26 0.43 0.12 -0.55 8.40 8.14 2hikM1 ALA 4 HA -0.16 0.30 1.01 -0.75 4.34 4.74 2hikM1 ALA 4 HB3 -0.53 -0.01 -0.02 -0.04 1.41 0.81 2hikM1 LYS 5 H 0.05 0.28 0.02 -0.55 8.42 8.22 2hikM1 LYS 5 HA -0.06 0.24 1.12 -0.75 4.32 4.87 2hikM1 LYS 5 HB2 -0.03 -0.03 -0.13 -0.04 1.87 1.64 2hikM1 LYS 5 HB3 0.01 0.31 0.20 -0.04 1.79 2.27 2hikM1 LYS 5 HG2 -0.01 -0.07 -0.27 -0.04 1.46 1.06 2hikM1 LYS 5 HG3 -0.03 -0.01 -0.17 -0.04 1.46 1.21 2hikM1 LYS 5 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 2hikM1 LYS 5 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 2hikM1 LYS 5 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 2hikM1 LYS 5 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2hikM1 VAL 6 H -0.04 0.66 0.31 -0.55 8.24 8.62 2hikM1 VAL 6 HA -0.06 0.14 0.91 -0.75 4.13 4.36 2hikM1 VAL 6 HB -0.09 -0.11 0.09 -0.04 2.12 1.97 2hikM1 VAL 6 HG13 -0.12 -0.04 -0.08 -0.04 0.97 0.69 2hikM1 VAL 6 HG23 -0.16 0.03 -0.04 -0.04 0.95 0.74 2hikM1 ILE 7 H -0.13 0.24 0.22 -0.55 8.25 8.02 2hikM1 ILE 7 HA -0.02 0.10 0.54 -0.75 4.18 4.04 2hikM1 ILE 7 HB -0.04 0.02 0.06 -0.04 1.89 1.89 2hikM1 ILE 7 HG12 -0.15 0.01 0.27 -0.04 1.49 1.58 2hikM1 ILE 7 HG13 -0.14 -0.03 0.13 -0.04 1.21 1.13 2hikM1 ILE 7 HG23 -0.03 0.02 0.06 -0.04 0.93 0.93 2hikM1 ILE 7 HD13 -0.09 0.02 0.07 -0.04 0.88 0.84 2hikM1 ASP 8 H -0.09 0.10 -0.08 -0.55 8.40 7.78 2hikM1 ASP 8 HA 0.02 0.29 0.91 -0.75 4.63 5.09 2hikM1 ASP 8 HB2 -0.03 0.05 0.09 -0.04 2.71 2.77 2hikM1 ASP 8 HB3 0.00 -0.01 0.25 -0.04 2.70 2.91 2hikM1 ALA 9 H 0.08 0.57 0.07 -0.55 8.40 8.57 2hikM1 ALA 9 HA 0.22 0.00 0.36 -0.75 4.34 4.17 2hikM1 ALA 9 HB3 0.23 0.03 0.03 -0.04 1.41 1.66 2hikM1 VAL 10 H 0.11 0.21 -0.17 -0.55 8.24 7.84 2hikM1 VAL 10 HA 0.16 0.11 0.34 -0.75 4.13 3.98 2hikM1 VAL 10 HB 0.08 0.01 0.01 -0.04 2.12 2.18 2hikM1 VAL 10 HG13 0.16 0.01 -0.10 -0.04 0.97 1.00 2hikM1 VAL 10 HG23 0.04 0.00 -0.09 -0.04 0.95 0.87 2hikM1 SER 11 H 0.14 0.10 -0.20 -0.55 8.46 7.96 2hikM1 SER 11 HA 0.13 0.17 0.36 -0.75 4.49 4.39 2hikM1 SER 11 HB2 0.09 0.20 0.27 -0.04 3.95 4.47 2hikM1 SER 11 HB3 0.07 -0.05 0.17 -0.04 3.93 4.08 2hikM1 PHE 12 H 0.34 0.42 -0.10 -0.55 8.34 8.44 2hikM1 PHE 12 HA 0.18 0.05 0.51 -0.75 4.62 4.61 2hikM1 PHE 12 HB2 0.25 0.01 0.08 -0.04 3.15 3.45 2hikM1 PHE 12 HB3 0.17 0.06 0.11 -0.04 3.06 3.36 2hikM1 PHE 12 HD2 0.19 0.05 -0.10 -0.04 7.28 7.38 2hikM1 PHE 12 HE2 0.16 0.01 -0.10 -0.04 7.38 7.41 2hikM1 PHE 12 HZ 0.06 0.00 -0.10 -0.04 7.32 7.24 2hikM1 SER 13 H 0.29 0.59 -0.22 -0.55 8.46 8.57 2hikM1 SER 13 HA 0.02 -0.05 0.42 -0.75 4.49 4.12 2hikM1 SER 13 HB2 0.15 -0.03 0.15 -0.04 3.95 4.17 2hikM1 SER 13 HB3 0.17 0.14 0.23 -0.04 3.93 4.42 2hikM1 TYR 14 H 0.24 0.31 -0.63 -0.55 8.29 7.65 2hikM1 TYR 14 HA -0.03 0.05 0.61 -0.75 4.56 4.43 2hikM1 TYR 14 HB2 0.01 0.15 0.07 -0.04 3.06 3.25 2hikM1 TYR 14 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.95 2hikM1 TYR 14 HD2 -0.01 0.25 0.05 -0.04 7.15 7.41 2hikM1 TYR 14 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.73 2hikM1 ILE 15 H 0.02 0.36 -0.09 -0.55 8.25 7.99 2hikM1 ILE 15 HA 0.04 0.08 0.48 -0.75 4.18 4.03 2hikM1 ILE 15 HB -0.22 0.13 0.18 -0.04 1.89 1.94 2hikM1 ILE 15 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 2hikM1 ILE 15 HG13 0.07 0.12 0.04 -0.04 1.21 1.40 2hikM1 ILE 15 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2hikM1 ILE 15 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.86 2hikM1 LEU 16 H -0.23 0.46 -0.19 -0.55 8.37 7.86 2hikM1 LEU 16 HA -0.03 0.05 0.45 -0.75 4.35 4.07 2hikM1 LEU 16 HB2 -0.26 0.13 0.01 -0.04 1.64 1.49 2hikM1 LEU 16 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.43 2hikM1 LEU 16 HG -0.06 -0.03 -0.08 -0.04 1.64 1.43 2hikM1 LEU 16 HD13 -0.51 0.01 -0.14 -0.04 0.93 0.25 2hikM1 LEU 16 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 2hikM1 ARG 17 H -0.10 0.29 -0.36 -0.55 8.46 7.74 2hikM1 ARG 17 HA -0.07 0.05 0.59 -0.75 4.34 4.15 2hikM1 ARG 17 HB2 -0.24 0.32 0.19 -0.04 1.90 2.13 2hikM1 ARG 17 HB3 -0.22 0.04 0.03 -0.04 1.80 1.61 2hikM1 ARG 17 HG2 -0.16 -0.02 -0.02 -0.04 1.67 1.43 2hikM1 ARG 17 HG3 -0.12 -0.05 0.07 -0.04 1.67 1.53 2hikM1 ARG 17 HD2 -0.16 -0.03 -0.04 -0.04 3.22 2.96 2hikM1 ARG 17 HD3 -0.26 0.09 -0.04 -0.04 3.22 2.97 2hikM1 THR 18 H -0.01 0.41 -0.32 -0.55 8.28 7.81 2hikM1 THR 18 HA -0.09 0.11 0.49 -0.75 4.39 4.15 2hikM1 THR 18 HB 0.18 0.06 0.02 -0.04 4.32 4.53 2hikM1 THR 18 HG23 -0.21 0.07 -0.04 -0.04 1.22 1.00 2hikM1 VAL 19 H 0.10 0.32 -0.25 -0.55 8.24 7.87 2hikM1 VAL 19 HA 0.34 0.02 0.37 -0.75 4.13 4.10 2hikM1 VAL 19 HB 0.08 0.13 0.07 -0.04 2.12 2.35 2hikM1 VAL 19 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 2hikM1 VAL 19 HG23 0.10 0.14 0.01 -0.04 0.95 1.16 2hikM1 GLY 20 H 0.02 0.46 -0.35 -0.55 8.43 8.02 2hikM1 GLY 20 HA2 0.01 0.08 0.23 -0.51 4.01 3.81 2hikM1 GLY 20 HA3 -0.02 0.05 0.21 -0.51 4.01 3.74 2hikM1 ASP 21 H -0.14 0.29 -0.64 -0.55 8.40 7.36 2hikM1 ASP 21 HA -0.18 -0.01 0.41 -0.75 4.63 4.10 2hikM1 ASP 21 HB2 -0.65 0.27 0.08 -0.04 2.71 2.36 2hikM1 ASP 21 HB3 -0.60 -0.11 0.01 -0.04 2.70 1.95 2hikM1 PHE 22 H -0.02 0.48 -0.22 -0.55 8.34 8.03 2hikM1 PHE 22 HA 0.07 0.07 0.87 -0.75 4.62 4.87 2hikM1 PHE 22 HB2 0.09 0.06 0.10 -0.04 3.15 3.36 2hikM1 PHE 22 HB3 0.07 -0.17 0.01 -0.04 3.06 2.92 2hikM1 PHE 22 HD2 0.23 -0.02 -0.02 -0.04 7.28 7.43 2hikM1 PHE 22 HE2 0.07 -0.05 -0.07 -0.04 7.38 7.29 2hikM1 PHE 22 HZ -0.01 0.18 -0.03 -0.04 7.32 7.42 2hikM1 LEU 23 H 0.16 0.62 0.12 -0.55 8.37 8.72 2hikM1 LEU 23 HA 0.03 0.05 0.58 -0.75 4.35 4.25 2hikM1 LEU 23 HB2 -0.02 -0.04 -0.20 -0.04 1.64 1.34 2hikM1 LEU 23 HB3 -0.07 0.12 0.01 -0.04 1.64 1.65 2hikM1 LEU 23 HG 0.11 0.03 -0.07 -0.04 1.64 1.67 2hikM1 LEU 23 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 2hikM1 LEU 23 HD23 -0.03 -0.01 -0.41 -0.04 0.89 0.40 2hikM1 SER 24 H -0.03 0.12 0.23 -0.55 8.46 8.23 2hikM1 SER 24 HA -0.03 0.20 0.80 -0.75 4.49 4.70 2hikM1 SER 24 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.92 2hikM1 SER 24 HB3 -0.02 0.09 0.12 -0.04 3.93 4.07 2hikM1 GLU 25 H -0.11 0.20 0.17 -0.55 8.60 8.30 2hikM1 GLU 25 HA -0.31 0.12 0.94 -0.75 4.29 4.29 2hikM1 GLU 25 HB2 -0.13 -0.02 0.05 -0.04 2.09 1.95 2hikM1 GLU 25 HB3 -0.20 0.06 0.02 -0.04 1.99 1.83 2hikM1 GLU 25 HG2 -0.11 -0.01 -0.01 -0.04 2.34 2.16 2hikM1 GLU 25 HG3 -0.09 -0.09 -0.41 -0.04 2.34 1.72 2hikM1 ALA 26 H -0.86 0.53 0.30 -0.55 8.40 7.82 2hikM1 ALA 26 HA -0.25 0.14 0.52 -0.75 4.34 3.99 2hikM1 ALA 26 HB3 -0.35 0.03 -0.10 -0.04 1.41 0.95 2hikM1 ASN 27 H -0.10 0.26 0.16 -0.55 8.53 8.31 2hikM1 ASN 27 HA 0.08 0.35 0.99 -0.75 4.76 5.43 2hikM1 ASN 27 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 2hikM1 ASN 27 HB3 0.08 0.02 -0.15 -0.04 2.79 2.70 2hikM1 ASN 27 HD21 0.01 -0.20 0.03 -0.04 7.03 6.83 2hikM1 ASN 27 HD22 0.07 0.02 -0.44 -0.04 7.74 7.35 2hikM1 PHE 28 H 0.36 0.63 0.25 -0.55 8.34 9.02 2hikM1 PHE 28 HA 0.17 0.12 0.70 -0.75 4.62 4.86 2hikM1 PHE 28 HB2 0.09 -0.04 0.20 -0.04 3.15 3.36 2hikM1 PHE 28 HB3 0.07 0.01 -0.06 -0.04 3.06 3.04 2hikM1 PHE 28 HD2 0.02 0.03 -0.09 -0.04 7.28 7.19 2hikM1 PHE 28 HE2 -0.34 -0.01 -0.13 -0.04 7.38 6.86 2hikM1 PHE 28 HZ -0.20 -0.01 -0.13 -0.04 7.32 6.94 2hikM1 ILE 29 H 0.24 0.73 0.28 -0.55 8.25 8.94 2hikM1 ILE 29 HA 0.14 0.17 0.93 -0.75 4.18 4.67 2hikM1 ILE 29 HB 0.16 -0.00 0.31 -0.04 1.89 2.31 2hikM1 ILE 29 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.41 2hikM1 ILE 29 HG13 0.12 -0.03 -0.41 -0.04 1.21 0.84 2hikM1 ILE 29 HG23 0.11 -0.02 -0.09 -0.04 0.93 0.89 2hikM1 ILE 29 HD13 0.09 0.01 0.01 -0.04 0.88 0.94 2hikM1 VAL 30 H 0.12 0.83 0.19 -0.55 8.24 8.83 2hikM1 VAL 30 HA 0.18 0.15 0.65 -0.75 4.13 4.36 2hikM1 VAL 30 HB 0.03 -0.08 0.20 -0.04 2.12 2.23 2hikM1 VAL 30 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2hikM1 VAL 30 HG23 0.04 0.01 -0.15 -0.04 0.95 0.80 2hikM1 THR 31 H 0.20 0.75 0.46 -0.55 8.28 9.14 2hikM1 THR 31 HA 0.12 0.31 0.96 -0.75 4.39 5.02 2hikM1 THR 31 HB 0.11 0.06 0.14 -0.04 4.32 4.59 2hikM1 THR 31 HG23 0.19 0.05 -0.02 -0.04 1.22 1.39 2hikM1 LYS 32 H 0.13 0.23 0.21 -0.55 8.42 8.44 2hikM1 LYS 32 HA 0.30 0.11 0.34 -0.75 4.32 4.31 2hikM1 LYS 32 HB2 0.12 0.02 0.13 -0.04 1.87 2.10 2hikM1 LYS 32 HB3 0.09 0.04 0.15 -0.04 1.79 2.04 2hikM1 LYS 32 HG2 0.08 0.01 0.10 -0.04 1.46 1.60 2hikM1 LYS 32 HG3 0.10 0.00 -0.11 -0.04 1.46 1.41 2hikM1 LYS 32 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 2hikM1 LYS 32 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 2hikM1 LYS 32 HE2 0.05 0.02 0.02 -0.04 2.99 3.05 2hikM1 LYS 32 HE3 0.05 -0.00 0.03 -0.04 2.99 3.03 2hikM1 GLU 33 H 0.16 0.06 -0.29 -0.55 8.60 7.97 2hikM1 GLU 33 HA 0.08 0.14 0.79 -0.75 4.29 4.55 2hikM1 GLU 33 HB2 0.23 0.01 0.16 -0.04 2.09 2.45 2hikM1 GLU 33 HB3 0.12 0.00 0.08 -0.04 1.99 2.14 2hikM1 GLU 33 HG2 0.21 0.05 -0.09 -0.04 2.34 2.47 2hikM1 GLU 33 HG3 0.14 0.03 -0.03 -0.04 2.34 2.44 2hikM1 GLY 34 H 0.08 0.62 -0.30 -0.55 8.43 8.28 2hikM1 GLY 34 HA2 -0.77 0.05 0.08 -0.51 4.01 2.86 2hikM1 GLY 34 HA3 -0.45 0.12 0.88 -0.51 4.01 4.05 2hikM1 ILE 35 H -0.13 0.84 0.31 -0.55 8.25 8.72 2hikM1 ILE 35 HA 0.14 0.25 0.99 -0.75 4.18 4.80 2hikM1 ILE 35 HB 0.23 -0.02 0.11 -0.04 1.89 2.18 2hikM1 ILE 35 HG12 0.12 -0.01 -0.16 -0.04 1.49 1.40 2hikM1 ILE 35 HG13 0.05 -0.01 -0.13 -0.04 1.21 1.08 2hikM1 ILE 35 HG23 0.30 -0.02 -0.26 -0.04 0.93 0.91 2hikM1 ILE 35 HD13 -0.34 -0.00 -0.09 -0.04 0.88 0.41 2hikM1 ARG 36 H 0.20 0.63 0.32 -0.55 8.46 9.06 2hikM1 ARG 36 HA 0.18 0.31 1.25 -0.75 4.34 5.32 2hikM1 ARG 36 HB2 0.49 -0.03 0.01 -0.04 1.90 2.33 2hikM1 ARG 36 HB3 0.22 -0.04 0.15 -0.04 1.80 2.09 2hikM1 ARG 36 HG2 0.17 -0.03 -0.25 -0.04 1.67 1.51 2hikM1 ARG 36 HG3 0.25 0.09 -0.06 -0.04 1.67 1.91 2hikM1 ARG 36 HD2 0.13 -0.03 -0.07 -0.04 3.22 3.22 2hikM1 ARG 36 HD3 0.15 -0.02 -0.10 -0.04 3.22 3.21 2hikM1 VAL 37 H 0.11 0.84 0.36 -0.55 8.24 9.01 2hikM1 VAL 37 HA 0.08 0.28 0.99 -0.75 4.13 4.72 2hikM1 VAL 37 HB 0.06 -0.02 0.15 -0.04 2.12 2.27 2hikM1 VAL 37 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 2hikM1 VAL 37 HG23 0.02 0.00 -0.18 -0.04 0.95 0.75 2hikM1 SER 38 H 0.04 0.25 0.20 -0.55 8.46 8.41 2hikM1 SER 38 HA 0.05 0.29 1.02 -0.75 4.49 5.10 2hikM1 SER 38 HB2 0.13 0.07 0.03 -0.04 3.95 4.14 2hikM1 SER 38 HB3 0.18 -0.05 0.12 -0.04 3.93 4.14 2hikM1 GLY 39 H -0.13 0.64 0.33 -0.55 8.43 8.72 2hikM1 GLY 39 HA2 -0.24 -0.03 0.43 -0.51 4.01 3.66 2hikM1 GLY 39 HA3 -0.14 0.07 0.49 -0.51 4.01 3.92 2hikM1 ILE 40 H -0.31 0.15 0.21 -0.55 8.25 7.75 2hikM1 ILE 40 HA -0.33 0.28 1.14 -0.75 4.18 4.52 2hikM1 ILE 40 HB -0.61 -0.04 0.06 -0.04 1.89 1.26 2hikM1 ILE 40 HG12 -0.10 0.03 -0.04 -0.04 1.49 1.34 2hikM1 ILE 40 HG13 -0.14 0.22 0.06 -0.04 1.21 1.31 2hikM1 ILE 40 HG23 -0.17 0.00 0.04 -0.04 0.93 0.76 2hikM1 ILE 40 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.73 2hikM1 ASP 41 H -0.11 0.48 0.30 -0.55 8.40 8.53 2hikM1 ASP 41 HA 0.03 0.20 0.32 -0.75 4.63 4.43 2hikM1 ASP 41 HB2 0.18 0.21 0.21 -0.04 2.71 3.28 2hikM1 ASP 41 HB3 0.02 0.08 0.18 -0.04 2.70 2.94 2hikM1 PRO 42 HA 0.00 0.12 0.56 -0.51 4.44 4.61 2hikM1 PRO 42 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 2hikM1 PRO 42 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2hikM1 PRO 42 HG2 0.05 0.09 0.15 -0.04 2.03 2.28 2hikM1 PRO 42 HG3 0.02 -0.01 0.17 -0.04 2.03 2.17 2hikM1 PRO 42 HD2 0.11 0.05 0.31 -0.04 3.68 4.11 2hikM1 PRO 42 HD3 0.07 0.40 0.32 -0.04 3.65 4.39 2hikM1 SER 43 H 0.05 0.11 -0.08 -0.55 8.46 8.00 2hikM1 SER 43 HA 0.04 0.19 0.55 -0.75 4.49 4.52 2hikM1 SER 43 HB2 0.11 0.05 0.14 -0.04 3.95 4.21 2hikM1 SER 43 HB3 0.14 0.04 0.09 -0.04 3.93 4.16 2hikM1 ARG 44 H -0.02 0.26 -0.61 -0.55 8.46 7.53 2hikM1 ARG 44 HA -0.04 0.06 0.20 -0.75 4.34 3.81 2hikM1 ARG 44 HB2 -0.00 0.15 -0.04 -0.04 1.90 1.97 2hikM1 ARG 44 HB3 -0.01 -0.04 0.15 -0.04 1.80 1.86 2hikM1 ARG 44 HG2 -0.01 0.12 -0.25 -0.04 1.67 1.49 2hikM1 ARG 44 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.52 2hikM1 ARG 44 HD2 -0.04 0.12 -0.01 -0.04 3.22 3.24 2hikM1 ARG 44 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 2hikM1 VAL 45 H -0.15 -0.10 -0.33 -0.55 8.24 7.10 2hikM1 VAL 45 HA -0.05 0.24 0.87 -0.75 4.13 4.43 2hikM1 VAL 45 HB -0.76 -0.06 0.03 -0.04 2.12 1.29 2hikM1 VAL 45 HG13 -0.08 -0.01 0.07 -0.04 0.97 0.90 2hikM1 VAL 45 HG23 -0.00 0.07 -0.09 -0.04 0.95 0.88 2hikM1 VAL 46 H -0.21 -0.07 0.10 -0.55 8.24 7.51 2hikM1 VAL 46 HA -0.09 0.39 1.15 -0.75 4.13 4.82 2hikM1 VAL 46 HB -0.32 -0.12 0.15 -0.04 2.12 1.79 2hikM1 VAL 46 HG13 -0.89 0.04 -0.21 -0.04 0.97 -0.14 2hikM1 VAL 46 HG23 -0.34 -0.00 -0.07 -0.04 0.95 0.49 2hikM1 PHE 47 H 0.17 0.90 0.36 -0.55 8.34 9.22 2hikM1 PHE 47 HA -0.06 0.15 0.99 -0.75 4.62 4.95 2hikM1 PHE 47 HB2 -0.05 -0.01 -0.01 -0.04 3.15 3.03 2hikM1 PHE 47 HB3 0.01 -0.08 0.17 -0.04 3.06 3.13 2hikM1 PHE 47 HD2 -0.06 0.02 -0.31 -0.04 7.28 6.89 2hikM1 PHE 47 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.16 2hikM1 PHE 47 HZ -0.07 0.51 -0.14 -0.04 7.32 7.58 2hikM1 LEU 48 H -0.07 0.75 0.34 -0.55 8.37 8.83 2hikM1 LEU 48 HA -0.10 0.30 1.23 -0.75 4.35 5.03 2hikM1 LEU 48 HB2 -0.55 0.05 0.05 -0.04 1.64 1.15 2hikM1 LEU 48 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.47 2hikM1 LEU 48 HG -0.03 0.17 0.10 -0.04 1.64 1.84 2hikM1 LEU 48 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2hikM1 LEU 48 HD23 0.36 -0.01 -0.04 -0.04 0.89 1.15 2hikM1 ASP 49 H -0.13 0.95 0.34 -0.55 8.40 9.02 2hikM1 ASP 49 HA 0.14 0.15 0.98 -0.75 4.63 5.14 2hikM1 ASP 49 HB2 0.29 -0.01 -0.11 -0.04 2.71 2.83 2hikM1 ASP 49 HB3 0.27 -0.06 0.15 -0.04 2.70 3.02 2hikM1 ILE 50 H 0.07 0.92 0.37 -0.55 8.25 9.06 2hikM1 ILE 50 HA 0.03 0.23 1.16 -0.75 4.18 4.86 2hikM1 ILE 50 HB 0.02 0.02 0.23 -0.04 1.89 2.11 2hikM1 ILE 50 HG12 0.02 0.01 -0.00 -0.04 1.49 1.48 2hikM1 ILE 50 HG13 -0.03 -0.00 0.10 -0.04 1.21 1.24 2hikM1 ILE 50 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2hikM1 ILE 50 HD13 -0.16 -0.04 -0.19 -0.04 0.88 0.45 2hikM1 PHE 51 H -0.33 0.55 0.33 -0.55 8.34 8.33 2hikM1 PHE 51 HA -0.18 0.20 1.12 -0.75 4.62 5.01 2hikM1 PHE 51 HB2 -0.52 -0.03 -0.05 -0.04 3.15 2.51 2hikM1 PHE 51 HB3 -1.41 -0.05 0.19 -0.04 3.06 1.75 2hikM1 PHE 51 HD2 -0.16 0.00 -0.08 -0.04 7.28 7.01 2hikM1 PHE 51 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.12 2hikM1 PHE 51 HZ -0.01 0.06 -0.19 -0.04 7.32 7.14 2hikM1 LEU 52 H -0.44 0.85 0.28 -0.55 8.37 8.51 2hikM1 LEU 52 HA -0.61 0.19 0.95 -0.75 4.35 4.12 2hikM1 LEU 52 HB2 0.00 -0.08 0.25 -0.04 1.64 1.78 2hikM1 LEU 52 HB3 -1.00 0.01 0.09 -0.04 1.64 0.69 2hikM1 LEU 52 HG -0.18 -0.04 -0.17 -0.04 1.64 1.21 2hikM1 LEU 52 HD13 0.32 -0.02 -0.05 -0.04 0.93 1.14 2hikM1 LEU 52 HD23 -0.82 0.02 -0.08 -0.04 0.89 -0.03 2hikM1 PRO 53 HA -0.60 0.29 0.61 -0.51 4.44 4.22 2hikM1 PRO 53 HB2 -0.07 -0.18 0.02 -0.04 2.28 2.01 2hikM1 PRO 53 HB3 0.07 0.07 0.16 -0.04 2.02 2.27 2hikM1 PRO 53 HG2 0.01 0.30 -0.08 -0.04 2.03 2.22 2hikM1 PRO 53 HG3 0.06 0.04 -0.04 -0.04 2.03 2.06 2hikM1 PRO 53 HD2 -0.20 0.11 0.22 -0.04 3.68 3.77 2hikM1 PRO 53 HD3 -0.37 0.30 0.25 -0.04 3.65 3.79 2hikM1 SER 54 H -0.17 0.35 -0.10 -0.55 8.46 7.99 2hikM1 SER 54 HA -0.74 0.06 0.35 -0.75 4.49 3.41 2hikM1 SER 54 HB2 -0.08 0.16 0.15 -0.04 3.95 4.14 2hikM1 SER 54 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 2hikM1 SER 55 H -0.05 0.05 -0.23 -0.55 8.46 7.68 2hikM1 SER 55 HA 0.00 0.14 0.35 -0.75 4.49 4.22 2hikM1 SER 55 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 2hikM1 SER 55 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.89 2hikM1 TYR 56 H -0.07 0.25 -0.40 -0.55 8.29 7.52 2hikM1 TYR 56 HA -0.22 -0.00 0.40 -0.75 4.56 3.99 2hikM1 TYR 56 HB2 -0.35 0.07 0.12 -0.04 3.06 2.86 2hikM1 TYR 56 HB3 -0.80 0.14 0.01 -0.04 2.98 2.29 2hikM1 TYR 56 HD2 -1.43 0.14 -0.09 -0.04 7.15 5.74 2hikM1 TYR 56 HE2 -0.14 -0.01 -0.02 -0.04 6.85 6.63 2hikM1 PHE 57 H -0.05 0.26 -0.19 -0.55 8.34 7.81 2hikM1 PHE 57 HA -0.15 0.04 0.71 -0.75 4.62 4.47 2hikM1 PHE 57 HB2 0.13 0.03 -0.09 -0.04 3.15 3.17 2hikM1 PHE 57 HB3 0.03 -0.04 -0.14 -0.04 3.06 2.86 2hikM1 PHE 57 HD2 -0.19 0.05 -0.19 -0.04 7.28 6.91 2hikM1 PHE 57 HE2 -0.19 0.04 -0.08 -0.04 7.38 7.11 2hikM1 PHE 57 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2hikM1 GLU 58 H 0.01 0.20 0.23 -0.55 8.60 8.50 2hikM1 GLU 58 HA 0.05 0.14 0.98 -0.75 4.29 4.71 2hikM1 GLU 58 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2hikM1 GLU 58 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 2hikM1 GLU 58 HG2 -0.03 -0.03 0.14 -0.04 2.34 2.38 2hikM1 GLU 58 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 2hikM1 GLY 59 H 0.07 0.11 0.08 -0.55 8.43 8.14 2hikM1 GLY 59 HA2 0.04 -0.03 0.34 -0.51 4.01 3.84 2hikM1 GLY 59 HA3 0.02 0.11 0.71 -0.51 4.01 4.34 2hikM1 PHE 60 H 0.17 0.10 0.07 -0.55 8.34 8.13 2hikM1 PHE 60 HA -0.09 0.22 0.93 -0.75 4.62 4.93 2hikM1 PHE 60 HB2 0.09 0.13 -0.02 -0.04 3.15 3.30 2hikM1 PHE 60 HB3 0.03 -0.06 0.19 -0.04 3.06 3.19 2hikM1 PHE 60 HD2 -0.22 -0.04 -0.05 -0.04 7.28 6.93 2hikM1 PHE 60 HE2 -0.25 -0.02 -0.13 -0.04 7.38 6.94 2hikM1 PHE 60 HZ -0.07 0.05 -0.24 -0.04 7.32 7.02 2hikM1 GLU 61 H -0.43 0.79 0.10 -0.55 8.60 8.52 2hikM1 GLU 61 HA -0.19 0.07 0.94 -0.75 4.29 4.35 2hikM1 GLU 61 HB2 -0.19 0.16 0.11 -0.04 2.09 2.13 2hikM1 GLU 61 HB3 -0.14 -0.04 -0.10 -0.04 1.99 1.67 2hikM1 GLU 61 HG2 -0.07 -0.02 -0.10 -0.04 2.34 2.12 2hikM1 GLU 61 HG3 -0.08 -0.07 -0.38 -0.04 2.34 1.77 2hikM1 VAL 62 H -0.20 0.14 0.08 -0.55 8.24 7.71 2hikM1 VAL 62 HA -0.28 0.16 0.80 -0.75 4.13 4.05 2hikM1 VAL 62 HB -0.06 0.17 -0.10 -0.04 2.12 2.09 2hikM1 VAL 62 HG13 -0.12 -0.03 -0.38 -0.04 0.97 0.40 2hikM1 VAL 62 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 2hikM1 SER 63 H -0.13 0.20 0.13 -0.55 8.46 8.12 2hikM1 SER 63 HA -0.07 0.10 0.53 -0.75 4.49 4.30 2hikM1 SER 63 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 2hikM1 SER 63 HB3 -0.08 0.08 0.10 -0.04 3.93 3.98 2hikM1 GLN 64 H -0.04 0.17 -0.07 -0.55 8.47 7.98 2hikM1 GLN 64 HA -0.01 0.18 0.62 -0.75 4.36 4.40 2hikM1 GLN 64 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 2hikM1 GLN 64 HB3 -0.01 0.07 -0.19 -0.04 2.02 1.85 2hikM1 GLN 64 HG2 -0.01 -0.04 -0.18 -0.04 2.40 2.13 2hikM1 GLN 64 HG3 0.01 -0.09 -0.56 -0.04 2.39 1.71 2hikM1 GLN 64 HE21 0.01 -0.03 0.03 -0.04 6.97 6.93 2hikM1 GLN 64 HE22 0.01 0.12 -0.03 -0.04 7.69 7.76 2hikM1 GLU 65 H 0.01 0.13 0.09 -0.55 8.60 8.29 2hikM1 GLU 65 HA 0.03 0.05 0.33 -0.75 4.29 3.95 2hikM1 GLU 65 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 2hikM1 GLU 65 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2hikM1 GLU 65 HG2 0.02 0.02 0.05 -0.04 2.34 2.38 2hikM1 GLU 65 HG3 0.01 -0.01 0.06 -0.04 2.34 2.37 2hikM1 LYS 66 H 0.02 0.09 -0.18 -0.55 8.42 7.80 2hikM1 LYS 66 HA 0.06 0.35 0.62 -0.75 4.32 4.60 2hikM1 LYS 66 HB2 0.05 -0.01 -0.17 -0.04 1.87 1.70 2hikM1 LYS 66 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 2hikM1 LYS 66 HG2 0.07 0.02 -0.35 -0.04 1.46 1.16 2hikM1 LYS 66 HG3 0.08 0.04 -0.14 -0.04 1.46 1.39 2hikM1 LYS 66 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 2hikM1 LYS 66 HD3 0.05 -0.02 -0.13 -0.04 1.68 1.55 2hikM1 LYS 66 HE2 0.07 0.02 -0.09 -0.04 2.99 2.94 2hikM1 LYS 66 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95 2hikM1 GLU 67 H 0.05 0.74 0.18 -0.55 8.60 9.02 2hikM1 GLU 67 HA 0.03 0.10 0.89 -0.75 4.29 4.56 2hikM1 GLU 67 HB2 -0.01 -0.07 0.00 -0.04 2.09 1.97 2hikM1 GLU 67 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2hikM1 GLU 67 HG2 0.03 0.03 -0.34 -0.04 2.34 2.02 2hikM1 GLU 67 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 2hikM1 ILE 68 H 0.05 0.18 0.13 -0.55 8.25 8.06 2hikM1 ILE 68 HA 0.11 0.31 0.96 -0.75 4.18 4.80 2hikM1 ILE 68 HB 0.05 -0.03 0.16 -0.04 1.89 2.02 2hikM1 ILE 68 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 2hikM1 ILE 68 HG13 0.06 -0.06 -0.33 -0.04 1.21 0.84 2hikM1 ILE 68 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2hikM1 ILE 68 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 2hikM1 ILE 69 H 0.20 0.83 0.25 -0.55 8.25 8.98 2hikM1 ILE 69 HA 0.13 0.14 0.94 -0.75 4.18 4.65 2hikM1 ILE 69 HB 0.36 -0.06 0.16 -0.04 1.89 2.30 2hikM1 ILE 69 HG12 0.06 0.07 -0.15 -0.04 1.49 1.42 2hikM1 ILE 69 HG13 0.09 -0.10 -0.50 -0.04 1.21 0.65 2hikM1 ILE 69 HG23 0.21 0.01 -0.16 -0.04 0.93 0.94 2hikM1 ILE 69 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 2hikM1 GLY 70 H 0.13 0.16 0.15 -0.55 8.43 8.32 2hikM1 GLY 70 HA2 0.09 0.18 0.84 -0.51 4.01 4.61 2hikM1 GLY 70 HA3 0.07 0.33 0.49 -0.51 4.01 4.39 2hikM1 PHE 71 H -0.22 0.48 0.36 -0.55 8.34 8.40 2hikM1 PHE 71 HA 0.03 0.05 0.65 -0.75 4.62 4.60 2hikM1 PHE 71 HB2 0.06 -0.01 -0.01 -0.04 3.15 3.15 2hikM1 PHE 71 HB3 0.12 0.13 -0.29 -0.04 3.06 2.98 2hikM1 PHE 71 HD2 -0.01 0.08 -0.35 -0.04 7.28 6.96 2hikM1 PHE 71 HE2 -0.47 -0.02 -0.32 -0.04 7.38 6.53 2hikM1 PHE 71 HZ -0.50 0.03 -0.22 -0.04 7.32 6.58 2hikM1 LYS 72 H 0.11 0.19 0.17 -0.55 8.42 8.34 2hikM1 LYS 72 HA -0.10 0.20 0.86 -0.75 4.32 4.53 2hikM1 LYS 72 HB2 0.01 0.07 0.16 -0.04 1.87 2.08 2hikM1 LYS 72 HB3 0.05 -0.15 0.23 -0.04 1.79 1.87 2hikM1 LYS 72 HG2 -0.00 -0.18 0.09 -0.04 1.46 1.33 2hikM1 LYS 72 HG3 -0.03 0.13 0.13 -0.04 1.46 1.65 2hikM1 LYS 72 HD2 -0.00 0.05 0.04 -0.04 1.69 1.74 2hikM1 LYS 72 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2hikM1 LYS 72 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2hikM1 LYS 72 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2hikM1 LEU 73 H -0.10 0.85 0.29 -0.55 8.37 8.87 2hikM1 LEU 73 HA 0.24 0.01 0.27 -0.75 4.35 4.11 2hikM1 LEU 73 HB2 -0.05 0.14 -0.25 -0.04 1.64 1.43 2hikM1 LEU 73 HB3 0.02 0.07 -0.06 -0.04 1.64 1.63 2hikM1 LEU 73 HG -0.04 -0.08 -0.25 -0.04 1.64 1.22 2hikM1 LEU 73 HD13 -0.13 0.00 -0.55 -0.04 0.93 0.22 2hikM1 LEU 73 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.88 2hikM1 GLU 74 H 0.01 0.12 -0.13 -0.55 8.60 8.05 2hikM1 GLU 74 HA 0.00 0.19 0.68 -0.75 4.29 4.41 2hikM1 GLU 74 HB2 -0.00 0.07 0.12 -0.04 2.09 2.23 2hikM1 GLU 74 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 2hikM1 GLU 74 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 2hikM1 GLU 74 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 2hikM1 ASP 75 H 0.04 0.06 -0.13 -0.55 8.40 7.82 2hikM1 ASP 75 HA 0.02 0.07 0.33 -0.75 4.63 4.29 2hikM1 ASP 75 HB2 0.08 0.04 0.18 -0.04 2.71 2.97 2hikM1 ASP 75 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 2hikM1 VAL 76 H 0.14 0.54 -0.11 -0.55 8.24 8.27 2hikM1 VAL 76 HA 0.04 0.06 0.52 -0.75 4.13 4.00 2hikM1 VAL 76 HB 0.30 0.09 -0.01 -0.04 2.12 2.46 2hikM1 VAL 76 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.68 2hikM1 VAL 76 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 2hikM1 ASN 77 H 0.06 0.35 -0.30 -0.55 8.53 8.09 2hikM1 ASN 77 HA -0.01 0.03 0.44 -0.75 4.76 4.47 2hikM1 ASN 77 HB2 -0.00 0.21 0.20 -0.04 2.88 3.25 2hikM1 ASN 77 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.67 2hikM1 ASN 77 HD21 0.00 0.20 0.09 -0.04 7.03 7.28 2hikM1 ASN 77 HD22 0.00 0.11 0.08 -0.04 7.74 7.88 2hikM1 ASP 78 H -0.01 0.49 -0.32 -0.55 8.40 8.02 2hikM1 ASP 78 HA -0.04 0.05 0.45 -0.75 4.63 4.34 2hikM1 ASP 78 HB2 -0.02 0.13 0.14 -0.04 2.71 2.91 2hikM1 ASP 78 HB3 -0.04 -0.05 -0.04 -0.04 2.70 2.53 2hikM1 ILE 79 H -0.09 0.34 -0.23 -0.55 8.25 7.72 2hikM1 ILE 79 HA -0.40 0.10 0.57 -0.75 4.18 3.69 2hikM1 ILE 79 HB -1.28 -0.05 0.08 -0.04 1.89 0.60 2hikM1 ILE 79 HG12 -0.12 -0.05 0.02 -0.04 1.49 1.31 2hikM1 ILE 79 HG13 -0.07 0.22 -0.08 -0.04 1.21 1.24 2hikM1 ILE 79 HG23 -0.19 0.07 0.07 -0.04 0.93 0.83 2hikM1 ILE 79 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.55 2hikM1 LEU 80 H -0.02 0.40 -0.24 -0.55 8.37 7.96 2hikM1 LEU 80 HA 0.28 0.01 0.48 -0.75 4.35 4.36 2hikM1 LEU 80 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 2hikM1 LEU 80 HB3 0.06 -0.02 0.09 -0.04 1.64 1.72 2hikM1 LEU 80 HG 0.11 0.12 -0.04 -0.04 1.64 1.79 2hikM1 LEU 80 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2hikM1 LEU 80 HD23 0.37 -0.02 -0.06 -0.04 0.89 1.14 2hikM1 LYS 81 H -0.05 0.36 -0.51 -0.55 8.42 7.67 2hikM1 LYS 81 HA -0.07 0.07 0.64 -0.75 4.32 4.20 2hikM1 LYS 81 HB2 -0.05 0.21 0.09 -0.04 1.87 2.08 2hikM1 LYS 81 HB3 -0.05 -0.08 0.11 -0.04 1.79 1.72 2hikM1 LYS 81 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.31 2hikM1 LYS 81 HG3 -0.07 0.30 0.02 -0.04 1.46 1.67 2hikM1 LYS 81 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.60 2hikM1 LYS 81 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 2hikM1 LYS 81 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2hikM1 LYS 81 HE3 -0.06 0.01 -0.13 -0.04 2.99 2.77 2hikM1 ARG 82 H -0.08 0.35 -0.70 -0.55 8.46 7.47 2hikM1 ARG 82 HA -0.07 0.15 0.71 -0.75 4.34 4.37 2hikM1 ARG 82 HB2 0.04 0.12 0.07 -0.04 1.90 2.09 2hikM1 ARG 82 HB3 0.10 -0.11 0.12 -0.04 1.80 1.87 2hikM1 ARG 82 HG2 -0.13 0.11 0.06 -0.04 1.67 1.67 2hikM1 ARG 82 HG3 -0.07 -0.10 0.03 -0.04 1.67 1.49 2hikM1 ARG 82 HD2 -0.02 0.07 -0.28 -0.04 3.22 2.95 2hikM1 ARG 82 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 2hikM1 VAL 83 H -0.23 0.27 -0.47 -0.55 8.24 7.26 2hikM1 VAL 83 HA -1.00 -0.04 0.43 -0.75 4.13 2.77 2hikM1 VAL 83 HB -0.10 0.05 -0.06 -0.04 2.12 1.97 2hikM1 VAL 83 HG13 -0.06 -0.04 -0.34 -0.04 0.97 0.49 2hikM1 VAL 83 HG23 -0.00 0.05 0.00 -0.04 0.95 0.96 2hikM1 LEU 84 H -0.28 0.09 0.13 -0.55 8.37 7.76 2hikM1 LEU 84 HA -0.07 0.26 0.80 -0.75 4.35 4.58 2hikM1 LEU 84 HB2 -0.09 -0.16 0.09 -0.04 1.64 1.45 2hikM1 LEU 84 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 2hikM1 LEU 84 HG -0.16 0.15 -0.20 -0.04 1.64 1.39 2hikM1 LEU 84 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2hikM1 LEU 84 HD23 -0.03 0.06 -0.05 -0.04 0.89 0.83 2hikM1 LYS 85 H -0.02 0.18 0.09 -0.55 8.42 8.13 2hikM1 LYS 85 HA 0.01 0.07 0.24 -0.75 4.32 3.89 2hikM1 LYS 85 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2hikM1 LYS 85 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 2hikM1 LYS 85 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 2hikM1 LYS 85 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2hikM1 LYS 85 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2hikM1 LYS 85 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2hikM1 LYS 85 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2hikM1 LYS 85 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2hikM1 ASP 86 H -0.01 -0.08 -0.31 -0.55 8.40 7.46 2hikM1 ASP 86 HA 0.01 0.19 0.54 -0.75 4.63 4.62 2hikM1 ASP 86 HB2 0.01 -0.09 0.04 -0.04 2.71 2.63 2hikM1 ASP 86 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2hikM1 ASP 87 H -0.02 0.03 -0.00 -0.55 8.40 7.86 2hikM1 ASP 87 HA 0.02 0.16 0.32 -0.75 4.63 4.38 2hikM1 ASP 87 HB2 0.06 -0.04 -0.23 -0.04 2.71 2.46 2hikM1 ASP 87 HB3 -0.02 -0.25 -0.09 -0.04 2.70 2.30 2hikM1 THR 88 H 0.06 0.63 0.40 -0.55 8.28 8.82 2hikM1 THR 88 HA 0.06 0.10 0.97 -0.75 4.39 4.76 2hikM1 THR 88 HB 0.01 0.13 0.11 -0.04 4.32 4.52 2hikM1 THR 88 HG23 0.01 0.10 0.16 -0.04 1.22 1.45 2hikM1 LEU 89 H 0.05 0.36 0.25 -0.55 8.37 8.49 2hikM1 LEU 89 HA -0.03 0.21 0.72 -0.75 4.35 4.50 2hikM1 LEU 89 HB2 0.12 -0.04 0.12 -0.04 1.64 1.81 2hikM1 LEU 89 HB3 -0.15 -0.08 0.17 -0.04 1.64 1.54 2hikM1 LEU 89 HG -0.08 0.02 -0.11 -0.04 1.64 1.43 2hikM1 LEU 89 HD13 0.02 0.00 -0.07 -0.04 0.93 0.85 2hikM1 LEU 89 HD23 -0.33 0.01 -0.19 -0.04 0.89 0.34 2hikM1 ILE 90 H -0.12 0.98 0.39 -0.55 8.25 8.94 2hikM1 ILE 90 HA -0.11 0.24 1.07 -0.75 4.18 4.63 2hikM1 ILE 90 HB -0.09 -0.08 0.27 -0.04 1.89 1.94 2hikM1 ILE 90 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.29 2hikM1 ILE 90 HG13 -0.05 0.13 -0.06 -0.04 1.21 1.19 2hikM1 ILE 90 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.72 2hikM1 ILE 90 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 2hikM1 LEU 91 H -0.21 0.24 -0.06 -0.55 8.37 7.79 2hikM1 LEU 91 HA -0.18 0.12 0.81 -0.75 4.35 4.34 2hikM1 LEU 91 HB2 -0.24 0.04 -0.05 -0.04 1.64 1.35 2hikM1 LEU 91 HB3 -0.24 -0.11 0.01 -0.04 1.64 1.26 2hikM1 LEU 91 HG -0.39 0.01 0.08 -0.04 1.64 1.30 2hikM1 LEU 91 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.37 2hikM1 LEU 91 HD23 -0.41 0.03 -0.05 -0.04 0.89 0.42 2hikM1 SER 92 H -0.14 0.52 0.44 -0.55 8.46 8.74 2hikM1 SER 92 HA -0.17 0.18 0.95 -0.75 4.49 4.70 2hikM1 SER 92 HB2 -0.12 0.01 0.17 -0.04 3.95 3.98 2hikM1 SER 92 HB3 -0.12 0.03 0.02 -0.04 3.93 3.83 2hikM1 SER 93 H -0.10 0.31 0.23 -0.55 8.46 8.34 2hikM1 SER 93 HA -0.05 0.07 0.75 -0.75 4.49 4.50 2hikM1 SER 93 HB2 -0.03 0.17 0.05 -0.04 3.95 4.10 2hikM1 SER 93 HB3 -0.07 0.03 -0.08 -0.04 3.93 3.77 2hikM1 ASN 94 H -0.03 0.20 0.20 -0.55 8.53 8.36 2hikM1 ASN 94 HA -0.03 0.24 0.73 -0.75 4.76 4.94 2hikM1 ASN 94 HB2 -0.01 -0.14 0.27 -0.04 2.88 2.96 2hikM1 ASN 94 HB3 -0.02 0.11 0.17 -0.04 2.79 3.00 2hikM1 ASN 94 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 2hikM1 ASN 94 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 2hikM1 GLU 95 H -0.00 0.14 0.14 -0.55 8.60 8.34 2hikM1 GLU 95 HA 0.01 0.25 0.69 -0.75 4.29 4.49 2hikM1 GLU 95 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2hikM1 GLU 95 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 2hikM1 GLU 95 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2hikM1 GLU 95 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 2hikM1 SER 96 H 0.00 -0.10 -0.20 -0.55 8.46 7.62 2hikM1 SER 96 HA 0.02 0.24 0.79 -0.75 4.49 4.79 2hikM1 SER 96 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2hikM1 SER 96 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2hikM1 LYS 97 H 0.01 0.01 0.03 -0.55 8.42 7.91 2hikM1 LYS 97 HA 0.03 0.13 0.85 -0.75 4.32 4.58 2hikM1 LYS 97 HB2 0.00 -0.09 -0.01 -0.04 1.87 1.73 2hikM1 LYS 97 HB3 0.01 0.10 -0.32 -0.04 1.79 1.55 2hikM1 LYS 97 HG2 0.02 0.13 -0.19 -0.04 1.46 1.38 2hikM1 LYS 97 HG3 0.01 -0.13 -0.46 -0.04 1.46 0.84 2hikM1 LYS 97 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 2hikM1 LYS 97 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 2hikM1 LYS 97 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2hikM1 LYS 97 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2hikM1 LEU 98 H 0.04 0.52 0.15 -0.55 8.37 8.54 2hikM1 LEU 98 HA -0.02 0.11 0.89 -0.75 4.35 4.58 2hikM1 LEU 98 HB2 0.06 -0.03 0.03 -0.04 1.64 1.65 2hikM1 LEU 98 HB3 0.06 0.11 0.14 -0.04 1.64 1.91 2hikM1 LEU 98 HG -0.04 -0.06 -0.30 -0.04 1.64 1.20 2hikM1 LEU 98 HD13 -0.14 0.06 -0.15 -0.04 0.93 0.66 2hikM1 LEU 98 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.75 2hikM1 THR 99 H -0.05 0.51 0.22 -0.55 8.28 8.42 2hikM1 THR 99 HA -0.00 0.32 1.13 -0.75 4.39 5.08 2hikM1 THR 99 HB -0.02 -0.08 -0.09 -0.04 4.32 4.09 2hikM1 THR 99 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 2hikM1 LEU 100 H -0.01 0.35 0.26 -0.55 8.37 8.42 2hikM1 LEU 100 HA -0.17 0.08 0.75 -0.75 4.35 4.26 2hikM1 LEU 100 HB2 -0.09 -0.05 0.13 -0.04 1.64 1.60 2hikM1 LEU 100 HB3 -0.31 -0.00 -0.07 -0.04 1.64 1.22 2hikM1 LEU 100 HG -0.11 0.02 -0.17 -0.04 1.64 1.34 2hikM1 LEU 100 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2hikM1 LEU 100 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2hikM1 THR 101 H -0.23 0.21 -0.07 -0.55 8.28 7.63 2hikM1 THR 101 HA -0.18 0.35 1.17 -0.75 4.39 4.98 2hikM1 THR 101 HB -0.11 0.03 0.19 -0.04 4.32 4.39 2hikM1 THR 101 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.82 2hikM1 PHE 102 H -0.11 0.79 0.37 -0.55 8.34 8.85 2hikM1 PHE 102 HA -0.02 0.23 0.82 -0.75 4.62 4.89 2hikM1 PHE 102 HB2 -0.06 0.02 0.20 -0.04 3.15 3.27 2hikM1 PHE 102 HB3 -0.06 -0.09 -0.00 -0.04 3.06 2.87 2hikM1 PHE 102 HD2 0.17 0.01 -0.13 -0.04 7.28 7.28 2hikM1 PHE 102 HE2 0.07 0.05 -0.12 -0.04 7.38 7.34 2hikM1 PHE 102 HZ 0.02 0.01 -0.16 -0.04 7.32 7.14 2hikM1 ASP 103 H 0.10 0.50 0.29 -0.55 8.40 8.74 2hikM1 ASP 103 HA -0.01 0.13 0.71 -0.75 4.63 4.70 2hikM1 ASP 103 HB2 -0.00 0.01 -0.21 -0.04 2.71 2.46 2hikM1 ASP 103 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 2hikM1 GLY 104 H -0.01 0.15 -0.11 -0.55 8.43 7.91 2hikM1 GLY 104 HA2 0.02 0.18 0.48 -0.51 4.01 4.18 2hikM1 GLY 104 HA3 0.00 -0.06 0.33 -0.51 4.01 3.78 2hikM1 GLU 105 H -0.00 0.10 0.13 -0.55 8.60 8.29 2hikM1 GLU 105 HA 0.10 0.17 0.73 -0.75 4.29 4.53 2hikM1 GLU 105 HB2 0.11 -0.05 0.15 -0.04 2.09 2.26 2hikM1 GLU 105 HB3 0.36 0.06 -0.02 -0.04 1.99 2.34 2hikM1 GLU 105 HG2 0.09 0.05 0.08 -0.04 2.34 2.52 2hikM1 GLU 105 HG3 0.06 -0.05 0.02 -0.04 2.34 2.34 2hikM1 PHE 106 H -0.10 0.14 0.08 -0.55 8.34 7.90 2hikM1 PHE 106 HA 0.01 0.12 0.24 -0.75 4.62 4.24 2hikM1 PHE 106 HB2 0.01 -0.02 0.14 -0.04 3.15 3.23 2hikM1 PHE 106 HB3 0.01 0.18 0.09 -0.04 3.06 3.30 2hikM1 PHE 106 HD2 0.01 0.02 -0.27 -0.04 7.28 6.99 2hikM1 PHE 106 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 2hikM1 PHE 106 HZ 0.02 0.02 -0.05 -0.04 7.32 7.26 2hikM1 THR 107 H 0.17 0.13 0.13 -0.55 8.28 8.17 2hikM1 THR 107 HA -0.02 0.24 0.64 -0.75 4.39 4.49 2hikM1 THR 107 HB 0.05 -0.01 0.12 -0.04 4.32 4.43 2hikM1 THR 107 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 2hikM1 ARG 108 H -0.05 0.66 0.31 -0.55 8.46 8.82 2hikM1 ARG 108 HA -0.10 0.11 0.85 -0.75 4.34 4.44 2hikM1 ARG 108 HB2 0.04 -0.04 0.21 -0.04 1.90 2.08 2hikM1 ARG 108 HB3 -0.11 0.02 0.02 -0.04 1.80 1.68 2hikM1 ARG 108 HG2 -0.07 0.04 -0.07 -0.04 1.67 1.53 2hikM1 ARG 108 HG3 -0.68 -0.00 -0.52 -0.04 1.67 0.43 2hikM1 ARG 108 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2hikM1 ARG 108 HD3 -0.38 -0.03 -0.07 -0.04 3.22 2.69 2hikM1 SER 109 H -0.16 0.18 0.10 -0.55 8.46 8.03 2hikM1 SER 109 HA -0.13 0.38 1.18 -0.75 4.49 5.16 2hikM1 SER 109 HB2 -0.08 0.07 -0.14 -0.04 3.95 3.76 2hikM1 SER 109 HB3 -0.08 -0.05 -0.07 -0.04 3.93 3.68 2hikM1 PHE 110 H 0.08 0.83 0.37 -0.55 8.34 9.07 2hikM1 PHE 110 HA 0.00 0.13 0.90 -0.75 4.62 4.90 2hikM1 PHE 110 HB2 -0.05 -0.01 0.18 -0.04 3.15 3.23 2hikM1 PHE 110 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2hikM1 PHE 110 HD2 -0.01 0.03 -0.00 -0.04 7.28 7.26 2hikM1 PHE 110 HE2 0.27 0.01 -0.05 -0.04 7.38 7.57 2hikM1 PHE 110 HZ 0.12 0.02 -0.03 -0.04 7.32 7.39 2hikM1 GLU 111 H 0.12 0.18 0.03 -0.55 8.60 8.38 2hikM1 GLU 111 HA 0.04 0.26 0.88 -0.75 4.29 4.72 2hikM1 GLU 111 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 2hikM1 GLU 111 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2hikM1 GLU 111 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.16 2hikM1 GLU 111 HG3 -0.01 -0.01 -0.51 -0.04 2.34 1.77 2hikM1 LEU 112 H 0.08 0.28 -0.07 -0.55 8.37 8.11 2hikM1 LEU 112 HA 0.07 0.09 0.64 -0.75 4.35 4.40 2hikM1 LEU 112 HB2 0.06 -0.06 0.07 -0.04 1.64 1.67 2hikM1 LEU 112 HB3 0.06 0.03 0.14 -0.04 1.64 1.83 2hikM1 LEU 112 HG 0.06 -0.03 -0.14 -0.04 1.64 1.49 2hikM1 LEU 112 HD13 0.11 0.05 -0.10 -0.04 0.93 0.95 2hikM1 LEU 112 HD23 0.05 -0.01 0.03 -0.04 0.89 0.93 2hikM1 PRO 113 HA 0.04 0.01 0.65 -0.51 4.44 4.63 2hikM1 PRO 113 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2hikM1 PRO 113 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 2hikM1 PRO 113 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 2hikM1 PRO 113 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 2hikM1 PRO 113 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 2hikM1 PRO 113 HD3 0.05 0.29 0.43 -0.04 3.65 4.38 2hikM1 LEU 114 H 0.05 0.33 0.17 -0.55 8.37 8.37 2hikM1 LEU 114 HA 0.11 0.26 0.62 -0.75 4.35 4.59 2hikM1 LEU 114 HB2 0.05 0.06 0.00 -0.04 1.64 1.72 2hikM1 LEU 114 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 2hikM1 LEU 114 HG 0.12 0.12 0.02 -0.04 1.64 1.86 2hikM1 LEU 114 HD13 0.04 -0.06 -0.50 -0.04 0.93 0.37 2hikM1 LEU 114 HD23 0.07 -0.03 0.04 -0.04 0.89 0.92 2hikM1 ILE 115 H 0.08 0.30 -0.12 -0.55 8.25 7.96 2hikM1 ILE 115 HA 0.03 0.19 0.74 -0.75 4.18 4.38 2hikM1 ILE 115 HB 0.00 0.03 -0.03 -0.04 1.89 1.85 2hikM1 ILE 115 HG12 0.04 -0.07 -0.13 -0.04 1.49 1.28 2hikM1 ILE 115 HG13 -0.01 -0.04 -0.35 -0.04 1.21 0.77 2hikM1 ILE 115 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2hikM1 ILE 115 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.61 2hikM1 GLN 116 H 0.01 0.15 0.06 -0.55 8.47 8.14 2hikM1 GLN 116 HA 0.01 0.07 0.53 -0.75 4.36 4.22 2hikM1 GLN 116 HB2 0.00 -0.01 0.12 -0.04 2.15 2.21 2hikM1 GLN 116 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2hikM1 GLN 116 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2hikM1 GLN 116 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 2hikM1 GLN 116 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 2hikM1 GLN 116 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2hikM1 VAL 117 H -0.01 0.21 0.17 -0.55 8.24 8.06 2hikM1 VAL 117 HA -0.05 0.16 0.84 -0.75 4.13 4.32 2hikM1 VAL 117 HB -0.09 0.00 -0.20 -0.04 2.12 1.79 2hikM1 VAL 117 HG13 -0.13 0.02 -0.30 -0.04 0.97 0.51 2hikM1 VAL 117 HG23 -0.13 0.07 -0.22 -0.04 0.95 0.64 2hikM1 GLU 118 H -0.05 0.16 0.05 -0.55 8.60 8.21 2hikM1 GLU 118 HA -0.02 0.03 0.47 -0.75 4.29 4.02 2hikM1 GLU 118 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2hikM1 GLU 118 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 2hikM1 GLU 118 HG2 -0.03 0.05 -0.20 -0.04 2.34 2.12 2hikM1 GLU 118 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 2hikM1 SER 119 H -0.01 0.13 0.19 -0.55 8.46 8.22 2hikM1 SER 119 HA -0.03 0.04 0.40 -0.75 4.49 4.15 2hikM1 SER 119 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2hikM1 SER 119 HB3 0.01 0.06 -0.06 -0.04 3.93 3.90 2hikM1 THR 120 H -0.06 0.19 0.22 -0.55 8.28 8.08 2hikM1 THR 120 HA -0.04 0.08 0.67 -0.75 4.39 4.34 2hikM1 THR 120 HB -0.18 0.03 -0.01 -0.04 4.32 4.11 2hikM1 THR 120 HG23 -0.10 0.05 0.03 -0.04 1.22 1.16 2hikM1 GLN 121 H 0.02 0.08 0.12 -0.55 8.47 8.14 2hikM1 GLN 121 HA 0.06 0.09 0.15 -0.75 4.36 3.90 2hikM1 GLN 121 HB2 0.05 -0.06 0.13 -0.04 2.15 2.23 2hikM1 GLN 121 HB3 0.05 0.09 -0.05 -0.04 2.02 2.07 2hikM1 GLN 121 HG2 0.02 0.02 0.03 -0.04 2.40 2.44 2hikM1 GLN 121 HG3 0.02 -0.03 0.02 -0.04 2.39 2.35 2hikM1 GLN 121 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 2hikM1 GLN 121 HE22 0.03 0.03 -0.17 -0.04 7.69 7.54 2hikM1 PRO 122 HA 0.26 0.08 0.32 -0.51 4.44 4.59 2hikM1 PRO 122 HB2 0.04 0.01 -0.11 -0.04 2.28 2.17 2hikM1 PRO 122 HB3 0.09 0.04 0.02 -0.04 2.02 2.12 2hikM1 PRO 122 HG2 0.07 0.01 0.00 -0.04 2.03 2.07 2hikM1 PRO 122 HG3 0.10 0.05 0.04 -0.04 2.03 2.18 2hikM1 PRO 122 HD2 0.06 0.06 0.10 -0.04 3.68 3.85 2hikM1 PRO 122 HD3 0.07 0.19 0.10 -0.04 3.65 3.97 2hikM1 PRO 123 HA -0.66 -0.00 0.32 -0.51 4.44 3.59 2hikM1 PRO 123 HB2 -0.23 0.03 0.06 -0.04 2.28 2.10 2hikM1 PRO 123 HB3 -0.82 0.02 0.00 -0.04 2.02 1.19 2hikM1 PRO 123 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2hikM1 PRO 123 HG3 -0.93 0.06 -0.03 -0.04 2.03 1.10 2hikM1 PRO 123 HD2 0.02 0.10 0.09 -0.04 3.68 3.84 2hikM1 PRO 123 HD3 0.16 0.15 0.13 -0.04 3.65 4.04 2hikM1 SER 124 H -0.22 0.19 0.16 -0.55 8.46 8.04 2hikM1 SER 124 HA -0.10 0.15 0.67 -0.75 4.49 4.46 2hikM1 SER 124 HB2 -0.07 -0.03 0.14 -0.04 3.95 3.95 2hikM1 SER 124 HB3 -0.06 0.07 0.08 -0.04 3.93 3.98 2hikM1 VAL 125 H -0.28 0.04 -0.53 -0.55 8.24 6.93 2hikM1 VAL 125 HA -0.14 0.21 0.58 -0.75 4.13 4.03 2hikM1 VAL 125 HB -0.24 0.02 0.12 -0.04 2.12 1.98 2hikM1 VAL 125 HG13 -0.14 0.01 -0.03 -0.04 0.97 0.76 2hikM1 VAL 125 HG23 -0.26 -0.00 -0.08 -0.04 0.95 0.57 2hikM1 ASN 126 H -0.10 0.29 -0.44 -0.55 8.53 7.74 2hikM1 ASN 126 HA -0.06 0.12 0.53 -0.75 4.76 4.60 2hikM1 ASN 126 HB2 -0.07 0.02 0.07 -0.04 2.88 2.86 2hikM1 ASN 126 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.76 2hikM1 ASN 126 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.88 2hikM1 ASN 126 HD22 -0.06 -0.00 -0.05 -0.04 7.74 7.59 2hikM1 LEU 127 H -0.14 0.60 -0.33 -0.55 8.37 7.95 2hikM1 LEU 127 HA -0.13 0.11 0.81 -0.75 4.35 4.38 2hikM1 LEU 127 HB2 -0.24 0.00 -0.08 -0.04 1.64 1.28 2hikM1 LEU 127 HB3 -0.31 0.08 -0.18 -0.04 1.64 1.19 2hikM1 LEU 127 HG -0.12 0.02 -0.14 -0.04 1.64 1.36 2hikM1 LEU 127 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2hikM1 LEU 127 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2hikM1 GLU 128 H -0.10 0.12 0.04 -0.55 8.60 8.11 2hikM1 GLU 128 HA -0.02 0.01 0.37 -0.75 4.29 3.90 2hikM1 GLU 128 HB2 -0.05 -0.04 0.09 -0.04 2.09 2.05 2hikM1 GLU 128 HB3 -0.01 0.07 -0.08 -0.04 1.99 1.94 2hikM1 GLU 128 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.27 2hikM1 GLU 128 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.26 2hikM1 PHE 129 H 0.24 0.09 0.14 -0.55 8.34 8.27 2hikM1 PHE 129 HA 0.02 0.14 0.57 -0.75 4.62 4.60 2hikM1 PHE 129 HB2 0.18 -0.05 0.08 -0.04 3.15 3.31 2hikM1 PHE 129 HB3 0.16 0.07 0.01 -0.04 3.06 3.26 2hikM1 PHE 129 HD2 -0.10 -0.04 -0.08 -0.04 7.28 7.02 2hikM1 PHE 129 HE2 -0.01 0.09 -0.09 -0.04 7.38 7.34 2hikM1 PHE 129 HZ 0.15 -0.05 -0.08 -0.04 7.32 7.29 2hikM1 PRO 130 HA 0.05 0.03 0.46 -0.51 4.44 4.47 2hikM1 PRO 130 HB2 0.03 -0.07 0.08 -0.04 2.28 2.28 2hikM1 PRO 130 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 2hikM1 PRO 130 HG2 0.03 0.21 0.32 -0.04 2.03 2.54 2hikM1 PRO 130 HG3 0.01 -0.01 0.13 -0.04 2.03 2.12 2hikM1 PRO 130 HD2 0.10 0.13 0.18 -0.04 3.68 4.04 2hikM1 PRO 130 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2hikM1 PHE 131 H 0.16 0.43 0.03 -0.55 8.34 8.40 2hikM1 PHE 131 HA 0.01 0.19 1.10 -0.75 4.62 5.17 2hikM1 PHE 131 HB2 -0.26 -0.08 -0.07 -0.04 3.15 2.71 2hikM1 PHE 131 HB3 -0.33 -0.01 -0.00 -0.04 3.06 2.68 2hikM1 PHE 131 HD2 0.15 0.02 -0.39 -0.04 7.28 7.01 2hikM1 PHE 131 HE2 0.05 -0.07 -0.27 -0.04 7.38 7.05 2hikM1 PHE 131 HZ 0.01 -0.04 -0.51 -0.04 7.32 6.74 2hikM1 LYS 132 H -0.52 0.48 0.27 -0.55 8.42 8.09 2hikM1 LYS 132 HA -0.23 0.29 1.00 -0.75 4.32 4.62 2hikM1 LYS 132 HB2 0.22 0.03 -0.05 -0.04 1.87 2.03 2hikM1 LYS 132 HB3 -0.08 0.06 0.13 -0.04 1.79 1.86 2hikM1 LYS 132 HG2 -0.19 -0.07 -0.37 -0.04 1.46 0.78 2hikM1 LYS 132 HG3 -0.24 0.02 -0.09 -0.04 1.46 1.10 2hikM1 LYS 132 HD2 0.19 0.01 -0.05 -0.04 1.69 1.79 2hikM1 LYS 132 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 2hikM1 LYS 132 HE2 -0.05 -0.05 -0.10 -0.04 2.99 2.74 2hikM1 LYS 132 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 2hikM1 ALA 133 H -0.45 0.53 0.26 -0.55 8.40 8.19 2hikM1 ALA 133 HA -0.20 0.22 1.17 -0.75 4.34 4.77 2hikM1 ALA 133 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 2hikM1 GLN 134 H -0.15 0.53 0.31 -0.55 8.47 8.61 2hikM1 GLN 134 HA -0.16 0.14 0.82 -0.75 4.36 4.41 2hikM1 GLN 134 HB2 -0.08 -0.14 0.20 -0.04 2.15 2.09 2hikM1 GLN 134 HB3 -0.07 0.02 0.09 -0.04 2.02 2.01 2hikM1 GLN 134 HG2 -0.08 0.04 0.02 -0.04 2.40 2.35 2hikM1 GLN 134 HG3 -0.13 -0.03 -0.02 -0.04 2.39 2.17 2hikM1 GLN 134 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 2hikM1 GLN 134 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.57 2hikM1 LEU 135 H -0.10 0.33 0.31 -0.55 8.37 8.36 2hikM1 LEU 135 HA -0.05 -0.06 0.87 -0.75 4.35 4.36 2hikM1 LEU 135 HB2 -0.06 0.00 -0.27 -0.04 1.64 1.28 2hikM1 LEU 135 HB3 -0.12 0.09 -0.21 -0.04 1.64 1.36 2hikM1 LEU 135 HG -0.02 0.13 -0.38 -0.04 1.64 1.33 2hikM1 LEU 135 HD13 0.05 -0.05 -0.09 -0.04 0.93 0.80 2hikM1 LEU 135 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2hikM1 LEU 136 H -0.00 0.23 0.19 -0.55 8.37 8.24 2hikM1 LEU 136 HA 0.01 0.14 0.88 -0.75 4.35 4.63 2hikM1 LEU 136 HB2 0.02 0.04 0.20 -0.04 1.64 1.86 2hikM1 LEU 136 HB3 0.03 -0.09 0.12 -0.04 1.64 1.66 2hikM1 LEU 136 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 2hikM1 LEU 136 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2hikM1 LEU 136 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 2hikM1 THR 137 H 0.05 0.72 0.32 -0.55 8.28 8.82 2hikM1 THR 137 HA 0.09 0.09 0.21 -0.75 4.39 4.02 2hikM1 THR 137 HB 0.11 0.02 -0.33 -0.04 4.32 4.09 2hikM1 THR 137 HG23 0.10 0.15 -0.03 -0.04 1.22 1.39 2hikM1 ILE 138 H 0.07 0.11 -0.09 -0.55 8.25 7.80 2hikM1 ILE 138 HA 0.09 0.17 0.44 -0.75 4.18 4.13 2hikM1 ILE 138 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 2hikM1 ILE 138 HG12 0.02 0.03 0.04 -0.04 1.49 1.54 2hikM1 ILE 138 HG13 0.05 0.12 0.06 -0.04 1.21 1.40 2hikM1 ILE 138 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2hikM1 ILE 138 HD13 0.03 -0.01 0.13 -0.04 0.88 0.98 2hikM1 THR 139 H 0.07 0.09 -0.15 -0.55 8.28 7.74 2hikM1 THR 139 HA 0.04 0.05 0.35 -0.75 4.39 4.08 2hikM1 THR 139 HB 0.03 0.01 0.13 -0.04 4.32 4.45 2hikM1 THR 139 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 2hikM1 PHE 140 H 0.23 0.23 -0.66 -0.55 8.34 7.58 2hikM1 PHE 140 HA 0.09 0.07 0.72 -0.75 4.62 4.75 2hikM1 PHE 140 HB2 0.03 -0.02 -0.05 -0.04 3.15 3.07 2hikM1 PHE 140 HB3 0.03 0.16 0.06 -0.04 3.06 3.27 2hikM1 PHE 140 HD2 0.14 0.04 -0.09 -0.04 7.28 7.32 2hikM1 PHE 140 HE2 0.01 0.02 -0.16 -0.04 7.38 7.22 2hikM1 PHE 140 HZ -0.03 0.02 -0.10 -0.04 7.32 7.17 2hikM1 ALA 141 H 0.31 0.63 0.12 -0.55 8.40 8.91 2hikM1 ALA 141 HA -0.08 -0.01 0.29 -0.75 4.34 3.79 2hikM1 ALA 141 HB3 0.12 0.04 0.17 -0.04 1.41 1.70 2hikM1 ASP 142 H 0.01 0.54 -0.40 -0.55 8.40 8.00 2hikM1 ASP 142 HA -0.03 0.03 0.41 -0.75 4.63 4.28 2hikM1 ASP 142 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 2hikM1 ASP 142 HB3 -0.01 -0.03 -0.08 -0.04 2.70 2.54 2hikM1 ILE 143 H -0.06 0.27 -0.15 -0.55 8.25 7.76 2hikM1 ILE 143 HA -0.04 0.02 0.28 -0.75 4.18 3.69 2hikM1 ILE 143 HB 0.03 -0.01 -0.12 -0.04 1.89 1.75 2hikM1 ILE 143 HG12 0.07 -0.03 0.06 -0.04 1.49 1.55 2hikM1 ILE 143 HG13 -0.00 0.01 0.12 -0.04 1.21 1.30 2hikM1 ILE 143 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.89 2hikM1 ILE 143 HD13 0.18 -0.00 0.07 -0.04 0.88 1.08 2hikM1 ILE 144 H -0.38 0.53 -0.19 -0.55 8.25 7.66 2hikM1 ILE 144 HA -0.26 -0.02 0.26 -0.75 4.18 3.41 2hikM1 ILE 144 HB -0.78 0.11 -0.08 -0.04 1.89 1.11 2hikM1 ILE 144 HG12 -0.49 0.06 -0.17 -0.04 1.49 0.85 2hikM1 ILE 144 HG13 -0.35 -0.06 -0.15 -0.04 1.21 0.61 2hikM1 ILE 144 HG23 -0.19 0.05 -0.28 -0.04 0.93 0.48 2hikM1 ILE 144 HD13 -0.84 -0.02 -0.16 -0.04 0.88 -0.17 2hikM1 ASP 145 H -0.15 0.51 -0.22 -0.55 8.40 8.00 2hikM1 ASP 145 HA -0.07 0.01 0.45 -0.75 4.63 4.26 2hikM1 ASP 145 HB2 -0.06 0.22 0.18 -0.04 2.71 3.02 2hikM1 ASP 145 HB3 -0.04 -0.08 -0.04 -0.04 2.70 2.49 2hikM1 GLU 146 H -0.07 0.42 -0.28 -0.55 8.60 8.12 2hikM1 GLU 146 HA -0.03 0.01 0.35 -0.75 4.29 3.86 2hikM1 GLU 146 HB2 -0.03 0.10 0.13 -0.04 2.09 2.25 2hikM1 GLU 146 HB3 -0.02 -0.08 -0.00 -0.04 1.99 1.84 2hikM1 GLU 146 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 2hikM1 GLU 146 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2hikM1 LEU 147 H -0.07 0.56 -0.14 -0.55 8.37 8.18 2hikM1 LEU 147 HA -0.03 0.07 0.59 -0.75 4.35 4.23 2hikM1 LEU 147 HB2 -0.09 0.05 -0.06 -0.04 1.64 1.49 2hikM1 LEU 147 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.41 2hikM1 LEU 147 HG -0.03 0.20 -0.11 -0.04 1.64 1.66 2hikM1 LEU 147 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.61 2hikM1 LEU 147 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 2hikM1 SER 148 H -0.07 0.50 -0.27 -0.55 8.46 8.08 2hikM1 SER 148 HA -0.05 0.03 0.25 -0.75 4.49 3.95 2hikM1 SER 148 HB2 -0.06 -0.09 0.14 -0.04 3.95 3.90 2hikM1 SER 148 HB3 -0.08 0.01 0.06 -0.04 3.93 3.89 2hikM1 ASP 149 H -0.03 0.19 -0.82 -0.55 8.40 7.19 2hikM1 ASP 149 HA -0.03 0.17 0.87 -0.75 4.63 4.89 2hikM1 ASP 149 HB2 -0.03 0.10 -0.03 -0.04 2.71 2.72 2hikM1 ASP 149 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.70 2hikM1 LEU 150 H -0.02 0.51 -0.02 -0.55 8.37 8.29 2hikM1 LEU 150 HA -0.01 0.16 0.87 -0.75 4.35 4.61 2hikM1 LEU 150 HB2 -0.01 0.10 0.08 -0.04 1.64 1.76 2hikM1 LEU 150 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.66 2hikM1 LEU 150 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 2hikM1 LEU 150 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2hikM1 LEU 150 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2hikM1 GLY 151 H -0.02 0.25 -0.09 -0.55 8.43 8.03 2hikM1 GLY 151 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2hikM1 GLY 151 HA3 -0.01 0.12 0.48 -0.51 4.01 4.09 2hikM1 GLU 152 H -0.01 0.12 0.14 -0.55 8.60 8.31 2hikM1 GLU 152 HA -0.04 0.22 0.64 -0.75 4.29 4.36 2hikM1 GLU 152 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2hikM1 GLU 152 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.03 2hikM1 GLU 152 HG2 -0.04 0.07 0.06 -0.04 2.34 2.39 2hikM1 GLU 152 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 2hikM1 VAL 153 H -0.00 0.10 -0.24 -0.55 8.24 7.55 2hikM1 VAL 153 HA 0.03 0.24 0.87 -0.75 4.13 4.51 2hikM1 VAL 153 HB 0.01 0.03 0.10 -0.04 2.12 2.23 2hikM1 VAL 153 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2hikM1 VAL 153 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 2hikM1 LEU 154 H 0.06 0.69 0.31 -0.55 8.37 8.88 2hikM1 LEU 154 HA 0.02 0.22 0.83 -0.75 4.35 4.66 2hikM1 LEU 154 HB2 -0.00 0.03 0.03 -0.04 1.64 1.66 2hikM1 LEU 154 HB3 0.07 -0.09 0.21 -0.04 1.64 1.78 2hikM1 LEU 154 HG -0.12 0.05 -0.12 -0.04 1.64 1.41 2hikM1 LEU 154 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.47 2hikM1 LEU 154 HD23 -0.16 0.01 -0.20 -0.04 0.89 0.49 2hikM1 ASN 155 H 0.06 0.75 0.30 -0.55 8.53 9.10 2hikM1 ASN 155 HA 0.06 0.09 0.90 -0.75 4.76 5.07 2hikM1 ASN 155 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 2hikM1 ASN 155 HB3 0.08 -0.09 0.19 -0.04 2.79 2.92 2hikM1 ASN 155 HD21 0.00 -0.02 -0.13 -0.04 7.03 6.84 2hikM1 ASN 155 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.62 2hikM1 ILE 156 H 0.16 0.28 0.29 -0.55 8.25 8.43 2hikM1 ILE 156 HA 0.22 0.22 0.88 -0.75 4.18 4.75 2hikM1 ILE 156 HB 0.39 -0.01 0.01 -0.04 1.89 2.23 2hikM1 ILE 156 HG12 -0.91 -0.09 -0.28 -0.04 1.49 0.17 2hikM1 ILE 156 HG13 -0.49 0.04 -0.23 -0.04 1.21 0.49 2hikM1 ILE 156 HG23 0.20 0.00 -0.02 -0.04 0.93 1.07 2hikM1 ILE 156 HD13 -0.41 -0.01 -0.16 -0.04 0.88 0.26 2hikM1 HIS 157 H 0.05 0.67 0.44 -0.55 8.41 9.02 2hikM1 HIS 157 HA 0.35 0.10 0.92 -0.75 4.63 5.25 2hikM1 HIS 157 HB2 0.10 0.06 0.19 -0.04 3.26 3.57 2hikM1 HIS 157 HB3 0.09 -0.03 -0.20 -0.04 3.20 3.02 2hikM1 HIS 157 HD2 -0.02 0.14 -0.31 -0.04 6.97 6.73 2hikM1 HIS 157 HE1 -0.22 -0.05 -0.10 -0.04 7.75 7.33 2hikM1 SER 158 H 0.22 0.92 0.36 -0.55 8.46 9.41 2hikM1 SER 158 HA -0.12 0.25 1.13 -0.75 4.49 4.99 2hikM1 SER 158 HB2 -1.07 -0.01 -0.01 -0.04 3.95 2.81 2hikM1 SER 158 HB3 -0.67 -0.04 -0.10 -0.04 3.93 3.08 2hikM1 LYS 159 H 0.05 0.52 0.17 -0.55 8.42 8.61 2hikM1 LYS 159 HA 0.09 0.00 0.66 -0.75 4.32 4.32 2hikM1 LYS 159 HB2 0.13 0.12 -0.28 -0.04 1.87 1.80 2hikM1 LYS 159 HB3 0.19 -0.01 0.02 -0.04 1.79 1.95 2hikM1 LYS 159 HG2 0.08 -0.02 -0.13 -0.04 1.46 1.34 2hikM1 LYS 159 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 2hikM1 LYS 159 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2hikM1 LYS 159 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.60 2hikM1 LYS 159 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2hikM1 LYS 159 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2hikM1 GLU 160 H 0.10 0.15 0.12 -0.55 8.60 8.43 2hikM1 GLU 160 HA 0.09 0.05 0.36 -0.75 4.29 4.04 2hikM1 GLU 160 HB2 0.08 0.15 -0.02 -0.04 2.09 2.26 2hikM1 GLU 160 HB3 0.06 0.02 0.22 -0.04 1.99 2.25 2hikM1 GLU 160 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 2hikM1 GLU 160 HG3 0.06 -0.05 -0.06 -0.04 2.34 2.25 2hikM1 ASN 161 H 0.26 0.13 -0.11 -0.55 8.53 8.26 2hikM1 ASN 161 HA 0.39 0.01 0.13 -0.75 4.76 4.54 2hikM1 ASN 161 HB2 0.06 0.15 0.08 -0.04 2.88 3.13 2hikM1 ASN 161 HB3 0.04 0.13 0.23 -0.04 2.79 3.15 2hikM1 ASN 161 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 2hikM1 ASN 161 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2hikM1 LYS 162 H 0.12 0.19 -0.57 -0.55 8.42 7.60 2hikM1 LYS 162 HA -0.06 0.15 0.95 -0.75 4.32 4.60 2hikM1 LYS 162 HB2 0.03 0.06 0.04 -0.04 1.87 1.96 2hikM1 LYS 162 HB3 -0.34 -0.05 -0.07 -0.04 1.79 1.29 2hikM1 LYS 162 HG2 -0.03 -0.13 -0.06 -0.04 1.46 1.20 2hikM1 LYS 162 HG3 0.05 0.21 -0.13 -0.04 1.46 1.55 2hikM1 LYS 162 HD2 0.17 0.03 -0.02 -0.04 1.69 1.83 2hikM1 LYS 162 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 2hikM1 LYS 162 HE2 0.06 0.09 0.03 -0.04 2.99 3.13 2hikM1 LYS 162 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 2hikM1 LEU 163 H -0.28 1.02 0.34 -0.55 8.37 8.91 2hikM1 LEU 163 HA -0.29 0.14 0.90 -0.75 4.35 4.34 2hikM1 LEU 163 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 2hikM1 LEU 163 HB3 -0.40 -0.04 0.04 -0.04 1.64 1.21 2hikM1 LEU 163 HG 0.14 -0.03 -0.21 -0.04 1.64 1.50 2hikM1 LEU 163 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.63 2hikM1 LEU 163 HD23 -0.44 0.01 -0.26 -0.04 0.89 0.16 2hikM1 TYR 164 H -0.26 0.80 0.37 -0.55 8.29 8.65 2hikM1 TYR 164 HA -0.30 0.46 1.20 -0.75 4.56 5.17 2hikM1 TYR 164 HB2 -0.99 0.08 0.17 -0.04 3.06 2.29 2hikM1 TYR 164 HB3 -0.17 -0.06 -0.04 -0.04 2.98 2.67 2hikM1 TYR 164 HD2 -0.28 0.07 -0.15 -0.04 7.15 6.75 2hikM1 TYR 164 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.67 2hikM1 PHE 165 H -0.06 0.51 0.33 -0.55 8.34 8.57 2hikM1 PHE 165 HA -0.00 0.12 0.88 -0.75 4.62 4.86 2hikM1 PHE 165 HB2 -0.03 -0.03 0.09 -0.04 3.15 3.14 2hikM1 PHE 165 HB3 -0.02 0.04 -0.12 -0.04 3.06 2.92 2hikM1 PHE 165 HD2 -0.07 0.03 -0.10 -0.04 7.28 7.10 2hikM1 PHE 165 HE2 -0.07 0.00 -0.14 -0.04 7.38 7.14 2hikM1 PHE 165 HZ 0.07 0.01 -0.15 -0.04 7.32 7.22 2hikM1 GLU 166 H 0.20 0.40 0.01 -0.55 8.60 8.67 2hikM1 GLU 166 HA 0.11 0.55 1.03 -0.75 4.29 5.23 2hikM1 GLU 166 HB2 0.13 0.20 0.16 -0.04 2.09 2.54 2hikM1 GLU 166 HB3 0.08 -0.12 -0.05 -0.04 1.99 1.85 2hikM1 GLU 166 HG2 0.14 -0.05 -0.17 -0.04 2.34 2.21 2hikM1 GLU 166 HG3 0.25 -0.03 -0.28 -0.04 2.34 2.25 2hikM1 VAL 167 H 0.05 0.30 0.18 -0.55 8.24 8.22 2hikM1 VAL 167 HA 0.03 0.29 0.87 -0.75 4.13 4.56 2hikM1 VAL 167 HB 0.01 -0.06 0.20 -0.04 2.12 2.23 2hikM1 VAL 167 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.68 2hikM1 VAL 167 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 2hikM1 ILE 168 H 0.03 0.19 -0.04 -0.55 8.25 7.87 2hikM1 ILE 168 HA 0.01 0.01 0.63 -0.75 4.18 4.08 2hikM1 ILE 168 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2hikM1 ILE 168 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.41 2hikM1 ILE 168 HG13 0.03 -0.11 -0.05 -0.04 1.21 1.04 2hikM1 ILE 168 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 2hikM1 ILE 168 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 2hikM1 GLY 169 H 0.01 0.76 0.50 -0.55 8.43 9.15 2hikM1 GLY 169 HA2 0.00 0.10 0.89 -0.51 4.01 4.50 2hikM1 GLY 169 HA3 0.00 0.05 0.43 -0.51 4.01 3.98 2hikM1 ASP 170 H -0.00 0.13 0.17 -0.55 8.40 8.15 2hikM1 ASP 170 HA -0.00 0.09 0.38 -0.75 4.63 4.35 2hikM1 ASP 170 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.82 2hikM1 ASP 170 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.74 2hikM1 LEU 171 H -0.00 0.03 -0.03 -0.55 8.37 7.81 2hikM1 LEU 171 HA -0.00 0.08 0.49 -0.75 4.35 4.16 2hikM1 LEU 171 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.70 2hikM1 LEU 171 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.62 2hikM1 LEU 171 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 2hikM1 LEU 171 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2hikM1 LEU 171 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2hikM1 SER 172 H 0.00 0.11 -0.12 -0.55 8.46 7.90 2hikM1 SER 172 HA 0.00 0.14 0.64 -0.75 4.49 4.52 2hikM1 SER 172 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2hikM1 SER 172 HB3 0.00 0.07 -0.29 -0.04 3.93 3.68 2hikM1 THR 173 H 0.01 0.19 0.20 -0.55 8.28 8.12 2hikM1 THR 173 HA 0.01 0.32 1.01 -0.75 4.39 4.98 2hikM1 THR 173 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 2hikM1 THR 173 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2hikM1 ALA 174 H 0.03 0.12 -0.02 -0.55 8.40 7.98 2hikM1 ALA 174 HA 0.03 0.18 0.98 -0.75 4.34 4.78 2hikM1 ALA 174 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2hikM1 LYS 175 H 0.05 0.15 0.08 -0.55 8.42 8.15 2hikM1 LYS 175 HA 0.11 0.19 0.72 -0.75 4.32 4.59 2hikM1 LYS 175 HB2 0.07 -0.01 0.06 -0.04 1.87 1.95 2hikM1 LYS 175 HB3 0.13 -0.01 -0.11 -0.04 1.79 1.76 2hikM1 LYS 175 HG2 0.11 0.03 -0.10 -0.04 1.46 1.47 2hikM1 LYS 175 HG3 0.06 -0.05 -0.13 -0.04 1.46 1.30 2hikM1 LYS 175 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2hikM1 LYS 175 HD3 0.07 -0.00 -0.09 -0.04 1.68 1.62 2hikM1 LYS 175 HE2 0.01 0.02 -0.09 -0.04 2.99 2.88 2hikM1 LYS 175 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2hikM1 VAL 176 H 0.13 0.25 0.19 -0.55 8.24 8.25 2hikM1 VAL 176 HA 0.03 0.11 0.64 -0.75 4.13 4.15 2hikM1 VAL 176 HB 0.12 -0.08 0.19 -0.04 2.12 2.30 2hikM1 VAL 176 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2hikM1 VAL 176 HG23 0.07 0.02 -0.19 -0.04 0.95 0.82 2hikM1 GLU 177 H -0.04 0.19 0.07 -0.55 8.60 8.28 2hikM1 GLU 177 HA -0.57 0.18 0.84 -0.75 4.29 3.98 2hikM1 GLU 177 HB2 0.06 -0.01 -0.02 -0.04 2.09 2.08 2hikM1 GLU 177 HB3 -0.07 0.00 0.13 -0.04 1.99 2.01 2hikM1 GLU 177 HG2 -0.24 -0.07 -0.29 -0.04 2.34 1.70 2hikM1 GLU 177 HG3 -0.71 0.03 -0.12 -0.04 2.34 1.50 2hikM1 LEU 178 H -0.53 0.79 0.27 -0.55 8.37 8.35 2hikM1 LEU 178 HA -0.18 0.12 0.97 -0.75 4.35 4.51 2hikM1 LEU 178 HB2 -0.35 0.02 0.19 -0.04 1.64 1.46 2hikM1 LEU 178 HB3 -0.17 -0.03 -0.05 -0.04 1.64 1.34 2hikM1 LEU 178 HG -0.38 0.01 -0.24 -0.04 1.64 0.99 2hikM1 LEU 178 HD13 -0.32 -0.00 -0.12 -0.04 0.93 0.44 2hikM1 LEU 178 HD23 -0.08 0.03 -0.11 -0.04 0.89 0.69 2hikM1 SER 179 H -0.11 0.16 0.18 -0.55 8.46 8.14 2hikM1 SER 179 HA -0.09 0.34 1.03 -0.75 4.49 5.02 2hikM1 SER 179 HB2 -0.06 -0.20 0.09 -0.04 3.95 3.73 2hikM1 SER 179 HB3 -0.05 -0.03 0.21 -0.04 3.93 4.02 2hikM1 THR 180 H -0.03 0.31 0.24 -0.55 8.28 8.25 2hikM1 THR 180 HA -0.03 0.43 0.81 -0.75 4.39 4.85 2hikM1 THR 180 HB -0.02 0.10 0.09 -0.04 4.32 4.44 2hikM1 THR 180 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 2hikM1 ASP 181 H -0.03 0.05 0.05 -0.55 8.40 7.93 2hikM1 ASP 181 HA -0.02 0.19 0.55 -0.75 4.63 4.60 2hikM1 ASP 181 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 2hikM1 ASP 181 HB3 -0.01 0.06 0.08 -0.04 2.70 2.78 2hikM1 ASN 182 H -0.04 -0.10 -0.35 -0.55 8.53 7.49 2hikM1 ASN 182 HA -0.03 0.14 0.45 -0.75 4.76 4.56 2hikM1 ASN 182 HB2 -0.06 -0.18 0.20 -0.04 2.88 2.80 2hikM1 ASN 182 HB3 -0.05 0.11 -0.00 -0.04 2.79 2.81 2hikM1 ASN 182 HD21 -0.07 0.02 0.05 -0.04 7.03 6.99 2hikM1 ASN 182 HD22 -0.07 0.04 0.13 -0.04 7.74 7.80 2hikM1 GLY 183 H -0.03 0.20 -0.53 -0.55 8.43 7.53 2hikM1 GLY 183 HA2 -0.02 0.10 0.22 -0.51 4.01 3.80 2hikM1 GLY 183 HA3 -0.02 0.13 0.64 -0.51 4.01 4.25 2hikM1 THR 184 H -0.04 0.02 -0.01 -0.55 8.28 7.70 2hikM1 THR 184 HA -0.02 0.20 0.82 -0.75 4.39 4.64 2hikM1 THR 184 HB -0.04 0.03 -0.00 -0.04 4.32 4.27 2hikM1 THR 184 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.06 2hikM1 LEU 185 H -0.05 0.37 0.21 -0.55 8.37 8.35 2hikM1 LEU 185 HA -0.04 0.13 0.86 -0.75 4.35 4.55 2hikM1 LEU 185 HB2 -0.05 -0.01 -0.48 -0.04 1.64 1.05 2hikM1 LEU 185 HB3 -0.05 -0.01 -0.34 -0.04 1.64 1.20 2hikM1 LEU 185 HG -0.05 0.08 -0.19 -0.04 1.64 1.44 2hikM1 LEU 185 HD13 -0.07 -0.00 -0.26 -0.04 0.93 0.56 2hikM1 LEU 185 HD23 -0.04 -0.01 -0.31 -0.04 0.89 0.49 2hikM1 LEU 186 H -0.04 0.31 0.28 -0.55 8.37 8.37 2hikM1 LEU 186 HA -0.03 0.07 0.49 -0.75 4.35 4.13 2hikM1 LEU 186 HB2 -0.05 -0.01 -0.14 -0.04 1.64 1.40 2hikM1 LEU 186 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2hikM1 LEU 186 HG -0.03 -0.06 -0.04 -0.04 1.64 1.47 2hikM1 LEU 186 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2hikM1 LEU 186 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2hikM1 GLU 187 H -0.07 0.52 0.20 -0.55 8.60 8.71 2hikM1 GLU 187 HA -0.05 0.11 0.41 -0.75 4.29 4.01 2hikM1 GLU 187 HB2 -0.06 -0.08 0.00 -0.04 2.09 1.91 2hikM1 GLU 187 HB3 -0.07 0.00 -0.04 -0.04 1.99 1.84 2hikM1 GLU 187 HG2 -0.04 0.11 0.26 -0.04 2.34 2.63 2hikM1 GLU 187 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.20 2hikM1 ALA 188 H -0.08 0.26 0.16 -0.55 8.40 8.19 2hikM1 ALA 188 HA -0.24 0.30 0.93 -0.75 4.34 4.58 2hikM1 ALA 188 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2hikM1 SER 189 H -0.48 0.64 0.33 -0.55 8.46 8.40 2hikM1 SER 189 HA -0.16 0.04 0.72 -0.75 4.49 4.34 2hikM1 SER 189 HB2 -0.09 -0.01 0.07 -0.04 3.95 3.89 2hikM1 SER 189 HB3 -0.10 0.06 -0.04 -0.04 3.93 3.80 2hikM1 GLY 190 H -0.03 0.19 0.24 -0.55 8.43 8.28 2hikM1 GLY 190 HA2 -0.00 0.07 0.42 -0.51 4.01 3.99 2hikM1 GLY 190 HA3 -0.05 0.24 0.93 -0.51 4.01 4.61 2hikM1 ALA 191 H 0.14 0.27 0.09 -0.55 8.40 8.36 2hikM1 ALA 191 HA 0.10 0.06 0.40 -0.75 4.34 4.15 2hikM1 ALA 191 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2hikM1 ASP 192 H 0.06 0.14 0.13 -0.55 8.40 8.17 2hikM1 ASP 192 HA 0.03 0.12 0.43 -0.75 4.63 4.46 2hikM1 ASP 192 HB2 0.04 -0.02 0.27 -0.04 2.71 2.97 2hikM1 ASP 192 HB3 0.06 0.15 0.28 -0.04 2.70 3.14 2hikM1 VAL 193 H -0.08 0.38 -0.04 -0.55 8.24 7.95 2hikM1 VAL 193 HA 0.01 0.16 0.66 -0.75 4.13 4.22 2hikM1 VAL 193 HB -0.11 -0.11 0.07 -0.04 2.12 1.93 2hikM1 VAL 193 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 2hikM1 VAL 193 HG23 -0.50 0.08 -0.08 -0.04 0.95 0.41 2hikM1 SER 194 H 0.09 0.16 0.20 -0.55 8.46 8.36 2hikM1 SER 194 HA 0.37 0.18 0.90 -0.75 4.49 5.18 2hikM1 SER 194 HB2 0.08 0.04 -0.05 -0.04 3.95 3.97 2hikM1 SER 194 HB3 0.13 0.08 -0.08 -0.04 3.93 4.01 2hikM1 SER 195 H 0.27 0.81 0.31 -0.55 8.46 9.31 2hikM1 SER 195 HA 0.01 0.03 0.73 -0.75 4.49 4.51 2hikM1 SER 195 HB2 0.16 -0.05 -0.09 -0.04 3.95 3.93 2hikM1 SER 195 HB3 0.39 0.06 -0.05 -0.04 3.93 4.29 2hikM1 SER 196 H -0.29 0.12 0.29 -0.55 8.46 8.02 2hikM1 SER 196 HA -0.06 0.29 1.06 -0.75 4.49 5.03 2hikM1 SER 196 HB2 -0.02 0.04 -0.14 -0.04 3.95 3.79 2hikM1 SER 196 HB3 -0.02 0.01 -0.13 -0.04 3.93 3.74 2hikM1 TYR 197 H 0.11 0.66 0.33 -0.55 8.29 8.85 2hikM1 TYR 197 HA 0.11 0.21 0.94 -0.75 4.56 5.07 2hikM1 TYR 197 HB2 0.06 -0.01 0.07 -0.04 3.06 3.13 2hikM1 TYR 197 HB3 0.12 0.06 0.05 -0.04 2.98 3.17 2hikM1 TYR 197 HD2 0.08 0.17 -0.23 -0.04 7.15 7.13 2hikM1 TYR 197 HE2 0.16 -0.00 -0.11 -0.04 6.85 6.86 2hikM1 GLY 198 H 0.33 0.27 0.12 -0.55 8.43 8.60 2hikM1 GLY 198 HA2 0.10 0.24 0.41 -0.51 4.01 4.25 2hikM1 GLY 198 HA3 0.29 0.02 0.29 -0.51 4.01 4.10 2hikM1 GLU 200 HA -0.12 0.04 0.36 -0.75 4.29 3.82 2hikM1 GLU 200 HB2 -0.27 0.01 0.12 -0.04 2.09 1.92 2hikM1 GLU 200 HB3 -0.73 -0.07 -0.07 -0.04 1.99 1.07 2hikM1 GLU 200 HG2 -0.17 0.02 -0.10 -0.04 2.34 2.05 2hikM1 GLU 200 HG3 -0.13 0.03 0.06 -0.04 2.34 2.26 2hikM1 TYR 201 H -0.23 0.27 -0.62 -0.55 8.29 7.16 2hikM1 TYR 201 HA 0.36 0.08 0.39 -0.75 4.56 4.63 2hikM1 TYR 201 HB2 0.15 0.11 0.11 -0.04 3.06 3.39 2hikM1 TYR 201 HB3 0.22 -0.02 0.01 -0.04 2.98 3.15 2hikM1 TYR 201 HD2 0.23 0.04 0.01 -0.04 7.15 7.39 2hikM1 TYR 201 HE2 0.11 0.01 0.02 -0.04 6.85 6.95 2hikM1 VAL 202 H 0.18 0.46 0.14 -0.55 8.24 8.47 2hikM1 VAL 202 HA 0.17 0.10 0.47 -0.75 4.13 4.12 2hikM1 VAL 202 HB 0.00 0.02 -0.13 -0.04 2.12 1.97 2hikM1 VAL 202 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 2hikM1 VAL 202 HG23 0.10 0.08 -0.02 -0.04 0.95 1.07 2hikM1 ALA 203 H 0.03 0.14 -0.50 -0.55 8.40 7.51 2hikM1 ALA 203 HA -0.05 0.04 0.31 -0.75 4.34 3.88 2hikM1 ALA 203 HB3 -0.05 0.06 0.02 -0.04 1.41 1.40 2hikM1 ASN 204 H 0.01 0.44 -0.12 -0.55 8.53 8.31 2hikM1 ASN 204 HA -0.12 0.02 0.37 -0.75 4.76 4.27 2hikM1 ASN 204 HB2 -0.20 0.10 0.07 -0.04 2.88 2.81 2hikM1 ASN 204 HB3 -0.53 -0.02 0.03 -0.04 2.79 2.23 2hikM1 ASN 204 HD21 -0.10 -0.07 -0.05 -0.04 7.03 6.77 2hikM1 ASN 204 HD22 -0.21 -0.06 -0.07 -0.04 7.74 7.35 2hikM1 THR 205 H 0.06 0.24 -0.63 -0.55 8.28 7.40 2hikM1 THR 205 HA -0.41 0.03 0.31 -0.75 4.39 3.56 2hikM1 THR 205 HB 0.07 0.08 0.09 -0.04 4.32 4.53 2hikM1 THR 205 HG23 0.44 0.08 -0.14 -0.04 1.22 1.55 2hikM1 THR 206 H -0.01 0.40 -0.54 -0.55 8.28 7.59 2hikM1 THR 206 HA 0.15 -0.01 0.31 -0.75 4.39 4.08 2hikM1 THR 206 HB -0.02 0.10 0.08 -0.04 4.32 4.44 2hikM1 THR 206 HG23 0.00 -0.04 -0.13 -0.04 1.22 1.01 2hikM1 LYS 207 H -0.05 0.24 -0.26 -0.55 8.42 7.80 2hikM1 LYS 207 HA 0.08 -0.03 0.12 -0.75 4.32 3.73 2hikM1 LYS 207 HB2 -0.05 0.16 0.04 -0.04 1.87 1.98 2hikM1 LYS 207 HB3 0.12 0.01 0.08 -0.04 1.79 1.96 2hikM1 LYS 207 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.32 2hikM1 LYS 207 HG3 0.11 -0.05 -0.01 -0.04 1.46 1.47 2hikM1 LYS 207 HD2 -0.09 0.20 0.04 -0.04 1.69 1.80 2hikM1 LYS 207 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.49 2hikM1 LYS 207 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2hikM1 LYS 207 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 2hikM1 ARG 209 HA 0.10 -0.10 0.30 -0.75 4.34 3.88 2hikM1 ARG 209 HB2 0.05 0.09 0.00 -0.04 1.90 2.01 2hikM1 ARG 209 HB3 -0.04 -0.02 -0.31 -0.04 1.80 1.39 2hikM1 ARG 209 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.37 2hikM1 ARG 209 HG3 0.04 -0.10 -0.04 -0.04 1.67 1.53 2hikM1 ARG 209 HD2 -0.03 0.05 -0.13 -0.04 3.22 3.07 2hikM1 ARG 209 HD3 -0.04 -0.03 -0.12 -0.04 3.22 2.99 2hikM1 ARG 210 H -0.13 0.57 0.88 -0.55 8.46 9.23 2hikM1 ARG 210 HA -0.11 0.07 0.51 -0.75 4.34 4.06 2hikM1 ARG 210 HB2 -0.76 0.12 0.16 -0.04 1.90 1.38 2hikM1 ARG 210 HB3 -0.42 -0.09 0.12 -0.04 1.80 1.37 2hikM1 ARG 210 HG2 -0.24 -0.06 -0.01 -0.04 1.67 1.31 2hikM1 ARG 210 HG3 -0.22 -0.01 -0.09 -0.04 1.67 1.31 2hikM1 ARG 210 HD2 -0.25 -0.04 -0.04 -0.04 3.22 2.85 2hikM1 ARG 210 HD3 -0.88 0.09 0.01 -0.04 3.22 2.40 2hikM1 ALA 211 H -0.00 0.13 -0.39 -0.55 8.40 7.59 2hikM1 ALA 211 HA 0.08 0.08 0.87 -0.75 4.34 4.61 2hikM1 ALA 211 HB3 0.08 0.01 -0.12 -0.04 1.41 1.33 2hikM1 SER 212 H 0.08 0.12 -0.12 -0.55 8.46 7.99 2hikM1 SER 212 HA 0.11 0.18 0.83 -0.75 4.49 4.85 2hikM1 SER 212 HB2 0.16 0.14 -0.48 -0.04 3.95 3.73 2hikM1 SER 212 HB3 0.21 -0.04 -0.34 -0.04 3.93 3.72 2hikM1 ASP 213 H 0.08 0.26 0.22 -0.55 8.40 8.41 2hikM1 ASP 213 HA 0.05 0.20 0.96 -0.75 4.63 5.09 2hikM1 ASP 213 HB2 0.04 0.02 0.16 -0.04 2.71 2.89 2hikM1 ASP 213 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 2hikM1 SER 214 H 0.05 0.19 0.21 -0.55 8.46 8.37 2hikM1 SER 214 HA 0.01 0.13 0.87 -0.75 4.49 4.75 2hikM1 SER 214 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2hikM1 SER 214 HB3 0.02 0.04 0.20 -0.04 3.93 4.14 2hikM1 GLU 216 HA -0.31 0.07 0.47 -0.75 4.29 3.76 2hikM1 GLU 216 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.01 2hikM1 GLU 216 HB3 -0.59 -0.03 -0.09 -0.04 1.99 1.25 2hikM1 GLU 216 HG2 -0.15 -0.08 0.05 -0.04 2.34 2.13 2hikM1 GLU 216 HG3 -0.09 -0.00 0.08 -0.04 2.34 2.29 2hikM1 LEU 217 H -0.42 0.64 0.34 -0.55 8.37 8.38 2hikM1 LEU 217 HA -0.32 0.24 0.96 -0.75 4.35 4.47 2hikM1 LEU 217 HB2 -0.18 0.01 0.01 -0.04 1.64 1.43 2hikM1 LEU 217 HB3 -0.09 -0.11 0.14 -0.04 1.64 1.54 2hikM1 LEU 217 HG 0.13 -0.07 -0.13 -0.04 1.64 1.53 2hikM1 LEU 217 HD13 0.08 0.01 -0.30 -0.04 0.93 0.68 2hikM1 LEU 217 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.72 2hikM1 TYR 218 H -0.18 0.86 0.37 -0.55 8.29 8.79 2hikM1 TYR 218 HA -0.04 0.35 1.14 -0.75 4.56 5.25 2hikM1 TYR 218 HB2 -1.04 -0.06 0.18 -0.04 3.06 2.10 2hikM1 TYR 218 HB3 -1.48 -0.01 0.07 -0.04 2.98 1.52 2hikM1 TYR 218 HD2 -0.25 0.08 -0.12 -0.04 7.15 6.82 2hikM1 TYR 218 HE2 -0.13 0.00 -0.11 -0.04 6.85 6.58 2hikM1 PHE 219 H 0.35 0.49 0.30 -0.55 8.34 8.93 2hikM1 PHE 219 HA 0.29 0.36 0.54 -0.75 4.62 5.06 2hikM1 PHE 219 HB2 0.29 0.04 0.12 -0.04 3.15 3.56 2hikM1 PHE 219 HB3 0.07 0.05 -0.25 -0.04 3.06 2.90 2hikM1 PHE 219 HD2 0.27 0.02 -0.22 -0.04 7.28 7.31 2hikM1 PHE 219 HE2 -0.08 0.00 -0.26 -0.04 7.38 7.00 2hikM1 PHE 219 HZ -0.24 -0.05 -0.27 -0.04 7.32 6.71 2hikM1 GLY 220 H 0.42 0.46 0.15 -0.55 8.43 8.91 2hikM1 GLY 220 HA2 -0.30 -0.04 0.31 -0.51 4.01 3.48 2hikM1 GLY 220 HA3 0.03 0.09 0.39 -0.51 4.01 4.02 2hikM1 SER 221 H -0.01 0.08 0.12 -0.55 8.46 8.11 2hikM1 SER 221 HA 0.08 0.21 0.47 -0.75 4.49 4.50 2hikM1 SER 221 HB2 0.02 0.00 0.22 -0.04 3.95 4.14 2hikM1 SER 221 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 2hikM1 GLN 222 H 0.05 0.12 0.37 -0.55 8.47 8.47 2hikM1 GLN 222 HA 0.03 -0.06 0.42 -0.75 4.36 3.99 2hikM1 GLN 222 HB2 0.02 -0.07 -0.09 -0.04 2.15 1.97 2hikM1 GLN 222 HB3 0.03 0.14 0.13 -0.04 2.02 2.27 2hikM1 GLN 222 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 2hikM1 GLN 222 HG3 0.02 0.03 0.17 -0.04 2.39 2.58 2hikM1 GLN 222 HE21 0.01 -0.14 -0.07 -0.04 6.97 6.73 2hikM1 GLN 222 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 2hikM1 ILE 223 H 0.16 0.46 -0.24 -0.55 8.25 8.08 2hikM1 ILE 223 HA 0.12 0.16 0.63 -0.75 4.18 4.33 2hikM1 ILE 223 HB 0.07 0.03 0.05 -0.04 1.89 2.00 2hikM1 ILE 223 HG12 0.11 -0.15 -0.33 -0.04 1.49 1.09 2hikM1 ILE 223 HG13 0.28 0.05 -0.22 -0.04 1.21 1.28 2hikM1 ILE 223 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 2hikM1 ILE 223 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 2hikM1 PRO 224 HA 0.42 0.12 0.29 -0.51 4.44 4.77 2hikM1 PRO 224 HB2 0.38 -0.01 -0.18 -0.04 2.28 2.43 2hikM1 PRO 224 HB3 0.25 0.02 -0.23 -0.04 2.02 2.01 2hikM1 PRO 224 HG2 0.17 0.02 -0.01 -0.04 2.03 2.17 2hikM1 PRO 224 HG3 0.16 0.04 0.02 -0.04 2.03 2.21 2hikM1 PRO 224 HD2 0.16 0.10 0.09 -0.04 3.68 3.99 2hikM1 PRO 224 HD3 0.12 0.13 0.19 -0.04 3.65 4.06 2hikM1 LEU 225 H 0.01 0.83 0.33 -0.55 8.37 8.99 2hikM1 LEU 225 HA -0.05 0.27 1.06 -0.75 4.35 4.87 2hikM1 LEU 225 HB2 -1.81 -0.02 0.15 -0.04 1.64 -0.09 2hikM1 LEU 225 HB3 -0.41 -0.08 0.29 -0.04 1.64 1.40 2hikM1 LEU 225 HG -0.50 -0.06 -0.01 -0.04 1.64 1.03 2hikM1 LEU 225 HD13 -0.31 -0.02 -0.04 -0.04 0.93 0.51 2hikM1 LEU 225 HD23 -0.15 0.07 -0.18 -0.04 0.89 0.59 2hikM1 LYS 226 H -0.24 0.43 0.18 -0.55 8.42 8.24 2hikM1 LYS 226 HA -0.34 0.15 0.90 -0.75 4.32 4.28 2hikM1 LYS 226 HB2 -0.52 -0.02 0.01 -0.04 1.87 1.30 2hikM1 LYS 226 HB3 -0.70 -0.06 0.10 -0.04 1.79 1.09 2hikM1 LYS 226 HG2 -0.44 0.06 -0.37 -0.04 1.46 0.67 2hikM1 LYS 226 HG3 -1.37 -0.05 -0.12 -0.04 1.46 -0.12 2hikM1 LYS 226 HD2 -0.34 0.01 -0.08 -0.04 1.69 1.24 2hikM1 LYS 226 HD3 -0.67 -0.02 -0.13 -0.04 1.68 0.82 2hikM1 LYS 226 HE2 -0.30 0.01 -0.16 -0.04 2.99 2.50 2hikM1 LYS 226 HE3 -0.47 -0.02 -0.10 -0.04 2.99 2.36 2hikM1 LEU 227 H -0.16 0.53 0.28 -0.55 8.37 8.48 2hikM1 LEU 227 HA -0.35 0.20 0.98 -0.75 4.35 4.43 2hikM1 LEU 227 HB2 0.20 -0.05 0.30 -0.04 1.64 2.05 2hikM1 LEU 227 HB3 -0.47 0.02 0.05 -0.04 1.64 1.21 2hikM1 LEU 227 HG -0.12 0.01 -0.26 -0.04 1.64 1.23 2hikM1 LEU 227 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 2hikM1 LEU 227 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.40 2hikM1 ARG 228 H -0.36 0.88 0.26 -0.55 8.46 8.69 2hikM1 ARG 228 HA -0.04 0.06 0.79 -0.75 4.34 4.40 2hikM1 ARG 228 HB2 0.02 0.03 0.00 -0.04 1.90 1.91 2hikM1 ARG 228 HB3 -0.06 0.04 0.20 -0.04 1.80 1.93 2hikM1 ARG 228 HG2 -0.14 -0.03 -0.10 -0.04 1.67 1.35 2hikM1 ARG 228 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.50 2hikM1 ARG 228 HD2 0.03 0.01 -0.28 -0.04 3.22 2.94 2hikM1 ARG 228 HD3 0.02 -0.04 -0.19 -0.04 3.22 2.97 2hikM1 PHE 229 H 0.32 0.69 0.17 -0.55 8.34 8.97 2hikM1 PHE 229 HA 0.01 0.17 0.81 -0.75 4.62 4.86 2hikM1 PHE 229 HB2 0.17 -0.05 0.26 -0.04 3.15 3.49 2hikM1 PHE 229 HB3 0.09 -0.03 -0.02 -0.04 3.06 3.06 2hikM1 PHE 229 HD2 0.20 0.18 0.02 -0.04 7.28 7.64 2hikM1 PHE 229 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 2hikM1 PHE 229 HZ -0.03 -0.06 -0.13 -0.04 7.32 7.06 2hikM1 LYS 230 H 0.06 0.43 0.22 -0.55 8.42 8.58 2hikM1 LYS 230 HA 0.13 0.11 0.43 -0.75 4.32 4.24 2hikM1 LYS 230 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 2hikM1 LYS 230 HB3 0.05 -0.21 0.22 -0.04 1.79 1.81 2hikM1 LYS 230 HG2 0.08 0.14 -0.03 -0.04 1.46 1.60 2hikM1 LYS 230 HG3 0.05 0.02 -0.07 -0.04 1.46 1.43 2hikM1 LYS 230 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2hikM1 LYS 230 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2hikM1 LYS 230 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.95 2hikM1 LYS 230 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 2hikM1 LEU 231 H 0.14 0.37 0.33 -0.55 8.37 8.66 2hikM1 LEU 231 HA 0.11 0.09 0.58 -0.75 4.35 4.38 2hikM1 LEU 231 HB2 0.02 -0.07 -0.34 -0.04 1.64 1.20 2hikM1 LEU 231 HB3 0.06 0.05 -0.01 -0.04 1.64 1.70 2hikM1 LEU 231 HG 0.12 0.07 -0.21 -0.04 1.64 1.58 2hikM1 LEU 231 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.55 2hikM1 LEU 231 HD23 0.09 -0.01 -0.27 -0.04 0.89 0.67 2hikM1 PRO 232 HA 0.06 -0.08 0.52 -0.51 4.44 4.43 2hikM1 PRO 232 HB2 0.09 0.05 0.06 -0.04 2.28 2.44 2hikM1 PRO 232 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2hikM1 PRO 232 HG2 0.09 0.06 0.12 -0.04 2.03 2.26 2hikM1 PRO 232 HG3 0.05 -0.01 0.12 -0.04 2.03 2.15 2hikM1 PRO 232 HD2 0.16 0.24 0.31 -0.04 3.68 4.34 2hikM1 PRO 232 HD3 0.09 0.08 0.26 -0.04 3.65 4.04 2hikM1 GLN 233 H 0.04 0.06 0.18 -0.55 8.47 8.20 2hikM1 GLN 233 HA 0.03 -0.02 0.35 -0.75 4.36 3.96 2hikM1 GLN 233 HB2 0.06 0.18 -0.09 -0.04 2.15 2.26 2hikM1 GLN 233 HB3 0.01 -0.11 -0.14 -0.04 2.02 1.74 2hikM1 GLN 233 HG2 -0.02 -0.14 -0.25 -0.04 2.40 1.95 2hikM1 GLN 233 HG3 -0.07 0.30 -0.22 -0.04 2.39 2.35 2hikM1 GLN 233 HE21 -0.02 -0.09 -0.00 -0.04 6.97 6.82 2hikM1 GLN 233 HE22 -0.05 0.31 0.00 -0.04 7.69 7.91 2hikM1 GLU 234 H 0.06 0.06 0.09 -0.55 8.60 8.25 2hikM1 GLU 234 HA 0.09 0.00 0.30 -0.75 4.29 3.92 2hikM1 GLU 234 HB2 0.06 -0.10 -0.13 -0.04 2.09 1.88 2hikM1 GLU 234 HB3 0.09 0.09 -0.03 -0.04 1.99 2.10 2hikM1 GLU 234 HG2 0.09 -0.02 0.05 -0.04 2.34 2.42 2hikM1 GLU 234 HG3 0.11 0.04 0.14 -0.04 2.34 2.59 2hikM1 GLY 235 H 0.07 0.18 -0.79 -0.55 8.43 7.34 2hikM1 GLY 235 HA2 0.03 0.09 0.79 -0.51 4.01 4.42 2hikM1 GLY 235 HA3 -0.08 0.08 0.33 -0.51 4.01 3.83 2hikM1 TYR 236 H -0.27 0.46 0.42 -0.55 8.29 8.34 2hikM1 TYR 236 HA 0.08 0.19 1.07 -0.75 4.56 5.14 2hikM1 TYR 236 HB2 0.07 -0.03 -0.04 -0.04 3.06 3.02 2hikM1 TYR 236 HB3 0.07 0.05 -0.26 -0.04 2.98 2.80 2hikM1 TYR 236 HD2 0.08 0.05 -0.15 -0.04 7.15 7.09 2hikM1 TYR 236 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 2hikM1 GLY 237 H 0.31 0.48 0.22 -0.55 8.43 8.90 2hikM1 GLY 237 HA2 0.13 0.13 0.93 -0.51 4.01 4.68 2hikM1 GLY 237 HA3 0.27 0.02 0.45 -0.51 4.01 4.25 2hikM1 ASP 238 H 0.19 0.84 0.32 -0.55 8.40 9.20 2hikM1 ASP 238 HA -0.00 0.27 0.86 -0.75 4.63 5.01 2hikM1 ASP 238 HB2 0.15 0.05 0.29 -0.04 2.71 3.16 2hikM1 ASP 238 HB3 -0.13 -0.05 0.01 -0.04 2.70 2.49 2hikM1 PHE 239 H 0.07 0.70 0.42 -0.55 8.34 8.98 2hikM1 PHE 239 HA 0.09 0.21 0.99 -0.75 4.62 5.16 2hikM1 PHE 239 HB2 0.17 -0.00 0.24 -0.04 3.15 3.52 2hikM1 PHE 239 HB3 0.04 -0.01 0.02 -0.04 3.06 3.07 2hikM1 PHE 239 HD2 0.13 0.06 -0.12 -0.04 7.28 7.30 2hikM1 PHE 239 HE2 0.15 -0.01 -0.14 -0.04 7.38 7.34 2hikM1 PHE 239 HZ 0.09 -0.02 -0.15 -0.04 7.32 7.20 2hikM1 TYR 240 H 0.40 0.61 0.26 -0.55 8.29 9.00 2hikM1 TYR 240 HA 0.05 0.20 0.77 -0.75 4.56 4.82 2hikM1 TYR 240 HB2 0.07 -0.07 0.20 -0.04 3.06 3.23 2hikM1 TYR 240 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.95 2hikM1 TYR 240 HD2 0.06 0.13 -0.06 -0.04 7.15 7.24 2hikM1 TYR 240 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.76 2hikM1 ILE 241 H 0.06 0.67 0.30 -0.55 8.25 8.73 2hikM1 ILE 241 HA 0.06 0.26 1.10 -0.75 4.18 4.84 2hikM1 ILE 241 HB 0.06 -0.06 0.05 -0.04 1.89 1.90 2hikM1 ILE 241 HG12 0.08 -0.03 -0.01 -0.04 1.49 1.50 2hikM1 ILE 241 HG13 0.05 -0.08 0.00 -0.04 1.21 1.15 2hikM1 ILE 241 HG23 0.07 0.05 -0.21 -0.04 0.93 0.81 2hikM1 ILE 241 HD13 0.35 -0.01 -0.01 -0.04 0.88 1.17 2hikM1 ALA 242 H 0.08 0.75 0.33 -0.55 8.40 9.01 2hikM1 ALA 242 HA 0.22 -0.03 0.38 -0.75 4.34 4.15 2hikM1 ALA 242 HB3 0.08 -0.01 0.19 -0.04 1.41 1.63 2hikM1 PRO 243 HA -0.17 0.24 0.66 -0.51 4.44 4.66 2hikM1 PRO 243 HB2 -0.07 -0.19 0.19 -0.04 2.28 2.17 2hikM1 PRO 243 HB3 -0.06 0.14 0.08 -0.04 2.02 2.14 2hikM1 PRO 243 HG2 0.06 0.03 -0.14 -0.04 2.03 1.95 2hikM1 PRO 243 HG3 0.12 0.02 -0.47 -0.04 2.03 1.65 2hikM1 PRO 243 HD2 0.14 0.10 0.10 -0.04 3.68 3.98 2hikM1 PRO 243 HD3 0.27 0.07 -0.19 -0.04 3.65 3.76 2hikM1 ARG 244 H -0.12 0.09 0.20 -0.55 8.46 8.08 2hikM1 ARG 244 HA 0.02 0.25 0.71 -0.75 4.34 4.57 2hikM1 ARG 244 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 2hikM1 ARG 244 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 2hikM1 ARG 244 HG2 0.05 0.03 -0.10 -0.04 1.67 1.60 2hikM1 ARG 244 HG3 0.02 0.06 -0.33 -0.04 1.67 1.38 2hikM1 ARG 244 HD2 0.04 0.01 -0.23 -0.04 3.22 3.00 2hikM1 ARG 244 HD3 -0.00 -0.07 -0.36 -0.04 3.22 2.74