============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 25 0.900 9.265 14.020 -13.440 -99.200 -91.000 PHE 38 1.000 7.647 12.859 -7.336 -99.200 -91.000 TRP 39 1.040 5.176 7.661 -14.352 -99.200 -91.000 TRP6 39 1.020 2.829 7.559 -14.568 -99.200 -91.000 PHE 45 1.000 -4.603 14.350 -15.303 -99.200 -91.000 PHE 49 1.000 0.549 3.088 -13.059 -99.200 -91.000 PHE 53 1.000 0.327 -7.915 -8.925 -99.200 -91.000 HIS 54 0.900 7.164 -13.324 -14.843 -99.200 -91.000 HIS 56 0.900 -3.037 -17.035 -11.777 -99.200 -91.000 TYR 67 0.840 1.229 15.708 -2.740 -99.200 -91.000 PHE 68 1.000 -3.221 17.892 -4.647 -99.200 -91.000 PHE 85 1.000 -5.645 -5.529 -18.653 -99.200 -91.000 TRP 88 1.040 -10.579 -5.709 -7.850 -99.200 -91.000 TRP6 88 1.020 -8.364 -5.637 -7.040 -99.200 -91.000 HIS 95 0.900 -8.875 10.612 3.001 -99.200 -91.000 HIS 108 0.900 -10.313 -10.605 0.709 -99.200 -91.000 TYR 113 0.840 -0.160 -9.456 -17.516 -99.200 -91.000 PHE 116 1.000 -3.054 0.445 -9.842 -99.200 -91.000 PHE 122 1.000 -9.540 15.410 -5.181 -99.200 -91.000 HIS 124 0.900 -1.879 20.338 -15.978 -99.200 -91.000 PHE 125 1.000 2.135 19.319 -13.281 -99.200 -91.000 HIS 129 0.900 7.594 6.092 -3.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpwA18 MET 1 H 0.00 0.00 -0.01 -0.55 8.47 7.92 1xpwA18 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.89 1xpwA18 MET 1 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1xpwA18 MET 1 HB3 0.01 -0.00 -0.22 -0.04 2.03 1.78 1xpwA18 MET 1 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 1xpwA18 MET 1 HG3 0.01 0.06 -0.02 -0.04 2.56 2.57 1xpwA18 MET 1 HE3 0.02 0.03 -0.01 -0.04 2.10 2.10 1xpwA18 ARG 2 H 0.01 0.14 0.05 -0.55 8.46 8.11 1xpwA18 ARG 2 HA -0.00 0.09 0.33 -0.75 4.34 4.00 1xpwA18 ARG 2 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 1xpwA18 ARG 2 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 1xpwA18 ARG 2 HG2 0.01 0.01 -0.26 -0.04 1.67 1.39 1xpwA18 ARG 2 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1xpwA18 ARG 2 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1xpwA18 ARG 2 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1xpwA18 LYS 3 H 0.02 0.00 -0.51 -0.55 8.42 7.37 1xpwA18 LYS 3 HA 0.02 0.19 0.97 -0.75 4.32 4.75 1xpwA18 LYS 3 HB2 0.04 -0.02 0.03 -0.04 1.87 1.87 1xpwA18 LYS 3 HB3 0.03 0.04 -0.16 -0.04 1.79 1.66 1xpwA18 LYS 3 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.35 1xpwA18 LYS 3 HG3 0.03 0.02 0.12 -0.04 1.46 1.58 1xpwA18 LYS 3 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1xpwA18 LYS 3 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 1xpwA18 LYS 3 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1xpwA18 LYS 3 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1xpwA18 ILE 4 H 0.02 0.73 0.14 -0.55 8.25 8.58 1xpwA18 ILE 4 HA 0.02 0.10 0.86 -0.75 4.18 4.41 1xpwA18 ILE 4 HB 0.01 0.06 0.09 -0.04 1.89 2.01 1xpwA18 ILE 4 HG12 0.03 0.04 -0.27 -0.04 1.49 1.25 1xpwA18 ILE 4 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1xpwA18 ILE 4 HG23 0.01 0.09 0.07 -0.04 0.93 1.06 1xpwA18 ILE 4 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1xpwA18 ASP 5 H 0.03 0.15 0.11 -0.55 8.40 8.15 1xpwA18 ASP 5 HA 0.06 0.10 0.48 -0.75 4.63 4.52 1xpwA18 ASP 5 HB2 0.04 0.03 0.21 -0.04 2.71 2.95 1xpwA18 ASP 5 HB3 0.05 -0.06 0.06 -0.04 2.70 2.70 1xpwA18 LEU 6 H 0.09 0.96 0.46 -0.55 8.37 9.34 1xpwA18 LEU 6 HA 0.10 0.11 0.37 -0.75 4.35 4.18 1xpwA18 LEU 6 HB2 0.10 0.01 0.10 -0.04 1.64 1.81 1xpwA18 LEU 6 HB3 0.11 -0.01 0.10 -0.04 1.64 1.79 1xpwA18 LEU 6 HG 0.03 0.23 -0.08 -0.04 1.64 1.78 1xpwA18 LEU 6 HD13 -0.09 -0.04 -0.38 -0.04 0.93 0.37 1xpwA18 LEU 6 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.69 1xpwA18 CYS 7 H 0.11 -0.01 -0.58 -0.55 8.50 7.47 1xpwA18 CYS 7 HA 0.10 0.19 0.65 -0.75 4.58 4.78 1xpwA18 CYS 7 HB2 0.03 0.11 0.05 -0.04 2.97 3.11 1xpwA18 CYS 7 HB3 0.11 0.00 0.21 -0.04 2.97 3.25 1xpwA18 LEU 8 H 0.06 0.17 -0.21 -0.55 8.37 7.84 1xpwA18 LEU 8 HA 0.00 0.39 0.44 -0.75 4.35 4.43 1xpwA18 LEU 8 HB2 0.03 0.04 0.12 -0.04 1.64 1.78 1xpwA18 LEU 8 HB3 0.01 -0.16 0.10 -0.04 1.64 1.55 1xpwA18 LEU 8 HG 0.03 0.03 0.08 -0.04 1.64 1.75 1xpwA18 LEU 8 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 1xpwA18 LEU 8 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1xpwA18 SER 9 H -0.01 0.79 0.40 -0.55 8.46 9.09 1xpwA18 SER 9 HA -0.02 0.29 0.66 -0.75 4.49 4.66 1xpwA18 SER 9 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 1xpwA18 SER 9 HB3 -0.03 0.04 0.15 -0.04 3.93 4.05 1xpwA18 SER 10 H -0.00 0.11 -0.21 -0.55 8.46 7.81 1xpwA18 SER 10 HA -0.01 0.13 0.45 -0.75 4.49 4.31 1xpwA18 SER 10 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 1xpwA18 SER 10 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 1xpwA18 GLU 11 H 0.01 0.28 -0.68 -0.55 8.60 7.66 1xpwA18 GLU 11 HA 0.01 0.13 0.72 -0.75 4.29 4.40 1xpwA18 GLU 11 HB2 0.05 0.20 0.04 -0.04 2.09 2.34 1xpwA18 GLU 11 HB3 0.07 0.03 0.06 -0.04 1.99 2.11 1xpwA18 GLU 11 HG2 0.03 -0.08 -0.09 -0.04 2.34 2.15 1xpwA18 GLU 11 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.30 1xpwA18 GLY 12 H -0.02 0.23 -0.54 -0.55 8.43 7.55 1xpwA18 GLY 12 HA2 -0.09 0.02 0.23 -0.51 4.01 3.66 1xpwA18 GLY 12 HA3 -0.09 0.09 0.51 -0.51 4.01 4.01 1xpwA18 SER 13 H -0.01 0.10 -0.06 -0.55 8.46 7.96 1xpwA18 SER 13 HA -0.02 0.35 0.93 -0.75 4.49 5.01 1xpwA18 SER 13 HB2 -0.02 -0.00 -0.20 -0.04 3.95 3.69 1xpwA18 SER 13 HB3 -0.14 -0.06 -0.16 -0.04 3.93 3.53 1xpwA18 GLU 14 H -0.03 0.39 0.25 -0.55 8.60 8.66 1xpwA18 GLU 14 HA -0.03 0.12 0.90 -0.75 4.29 4.53 1xpwA18 GLU 14 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1xpwA18 GLU 14 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1xpwA18 GLU 14 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1xpwA18 GLU 14 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 1xpwA18 VAL 15 H -0.04 0.14 0.18 -0.55 8.24 7.97 1xpwA18 VAL 15 HA -0.02 0.17 1.04 -0.75 4.13 4.57 1xpwA18 VAL 15 HB -0.11 0.00 0.03 -0.04 2.12 2.01 1xpwA18 VAL 15 HG13 -0.10 0.03 -0.02 -0.04 0.97 0.84 1xpwA18 VAL 15 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 1xpwA18 ILE 16 H 0.03 0.81 0.43 -0.55 8.25 8.98 1xpwA18 ILE 16 HA 0.02 0.21 0.85 -0.75 4.18 4.51 1xpwA18 ILE 16 HB 0.07 0.05 -0.20 -0.04 1.89 1.77 1xpwA18 ILE 16 HG12 0.06 -0.08 0.09 -0.04 1.49 1.52 1xpwA18 ILE 16 HG13 0.05 0.06 0.10 -0.04 1.21 1.37 1xpwA18 ILE 16 HG23 0.13 0.01 -0.16 -0.04 0.93 0.87 1xpwA18 ILE 16 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 1xpwA18 LEU 17 H 0.04 0.18 0.09 -0.55 8.37 8.14 1xpwA18 LEU 17 HA 0.04 0.07 0.37 -0.75 4.35 4.07 1xpwA18 LEU 17 HB2 0.04 -0.00 -0.21 -0.04 1.64 1.43 1xpwA18 LEU 17 HB3 0.04 -0.25 0.45 -0.04 1.64 1.84 1xpwA18 LEU 17 HG 0.04 0.06 -0.15 -0.04 1.64 1.56 1xpwA18 LEU 17 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 1xpwA18 LEU 17 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1xpwA18 ALA 18 H 0.03 0.14 0.37 -0.55 8.40 8.40 1xpwA18 ALA 18 HA -0.04 0.01 0.49 -0.75 4.34 4.04 1xpwA18 ALA 18 HB3 -0.10 0.04 -0.07 -0.04 1.41 1.25 1xpwA18 THR 19 H 0.15 0.48 0.25 -0.55 8.28 8.61 1xpwA18 THR 19 HA 0.10 0.07 0.29 -0.75 4.39 4.09 1xpwA18 THR 19 HB 0.13 0.07 0.11 -0.04 4.32 4.58 1xpwA18 THR 19 HG23 0.10 0.01 0.12 -0.04 1.22 1.40 1xpwA18 SER 20 H 0.36 0.04 -0.48 -0.55 8.46 7.83 1xpwA18 SER 20 HA 0.14 0.17 0.65 -0.75 4.49 4.69 1xpwA18 SER 20 HB2 0.10 0.10 -0.17 -0.04 3.95 3.94 1xpwA18 SER 20 HB3 0.17 -0.09 0.11 -0.04 3.93 4.08 1xpwA18 SER 21 H 0.14 0.26 0.01 -0.55 8.46 8.33 1xpwA18 SER 21 HA 0.36 0.15 0.97 -0.75 4.49 5.21 1xpwA18 SER 21 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 1xpwA18 SER 21 HB3 0.07 0.01 0.17 -0.04 3.93 4.13 1xpwA18 ASP 22 H 0.26 0.48 0.17 -0.55 8.40 8.76 1xpwA18 ASP 22 HA 0.06 0.16 0.73 -0.75 4.63 4.82 1xpwA18 ASP 22 HB2 0.09 0.08 0.02 -0.04 2.71 2.86 1xpwA18 ASP 22 HB3 0.13 0.08 0.13 -0.04 2.70 3.00 1xpwA18 GLU 23 H -0.02 0.18 0.14 -0.55 8.60 8.36 1xpwA18 GLU 23 HA -0.02 0.11 0.33 -0.75 4.29 3.97 1xpwA18 GLU 23 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.08 1xpwA18 GLU 23 HB3 -0.05 0.05 0.01 -0.04 1.99 1.95 1xpwA18 GLU 23 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1xpwA18 GLU 23 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xpwA18 LYS 24 H -0.20 0.03 -0.17 -0.55 8.42 7.52 1xpwA18 LYS 24 HA -0.18 0.24 0.84 -0.75 4.32 4.47 1xpwA18 LYS 24 HB2 -0.49 -0.02 0.02 -0.04 1.87 1.35 1xpwA18 LYS 24 HB3 -0.32 0.04 0.14 -0.04 1.79 1.61 1xpwA18 LYS 24 HG2 -0.13 0.08 -0.11 -0.04 1.46 1.26 1xpwA18 LYS 24 HG3 -0.15 -0.09 -0.11 -0.04 1.46 1.06 1xpwA18 LYS 24 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 1xpwA18 LYS 24 HD3 -0.13 0.03 0.01 -0.04 1.68 1.54 1xpwA18 LYS 24 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1xpwA18 LYS 24 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1xpwA18 HIS 25 H -0.14 -0.05 -0.62 -0.55 8.41 7.06 1xpwA18 HIS 25 HA -0.13 0.32 0.74 -0.75 4.63 4.81 1xpwA18 HIS 25 HB2 -0.13 -0.07 0.24 -0.04 3.26 3.26 1xpwA18 HIS 25 HB3 -0.23 -0.18 0.32 -0.04 3.20 3.06 1xpwA18 HIS 25 HD2 -0.11 -0.03 -0.05 -0.04 6.97 6.73 1xpwA18 HIS 25 HE1 -0.23 -0.00 -0.04 -0.04 7.75 7.44 1xpwA18 PRO 26 HA 0.18 0.19 0.64 -0.51 4.44 4.93 1xpwA18 PRO 26 HB2 0.02 -0.21 0.02 -0.04 2.28 2.07 1xpwA18 PRO 26 HB3 0.03 0.21 0.02 -0.04 2.02 2.24 1xpwA18 PRO 26 HG2 0.02 -0.13 -0.02 -0.04 2.03 1.86 1xpwA18 PRO 26 HG3 -0.01 0.17 -0.03 -0.04 2.03 2.12 1xpwA18 PRO 26 HD2 0.04 0.06 -0.07 -0.04 3.68 3.67 1xpwA18 PRO 26 HD3 -0.04 0.14 -0.56 -0.04 3.65 3.16 1xpwA18 PRO 27 HA -0.30 0.14 0.46 -0.51 4.44 4.23 1xpwA18 PRO 27 HB2 -0.29 0.04 -0.01 -0.04 2.28 1.98 1xpwA18 PRO 27 HB3 -0.80 0.03 0.09 -0.04 2.02 1.31 1xpwA18 PRO 27 HG2 -0.22 0.08 0.02 -0.04 2.03 1.86 1xpwA18 PRO 27 HG3 -0.61 0.09 0.05 -0.04 2.03 1.52 1xpwA18 PRO 27 HD2 -0.05 0.12 0.16 -0.04 3.68 3.87 1xpwA18 PRO 27 HD3 0.09 0.18 0.32 -0.04 3.65 4.20 1xpwA18 GLU 28 H -0.03 0.10 -0.61 -0.55 8.60 7.50 1xpwA18 GLU 28 HA -0.06 0.12 0.42 -0.75 4.29 4.01 1xpwA18 GLU 28 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 1xpwA18 GLU 28 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1xpwA18 GLU 28 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.31 1xpwA18 GLU 28 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.11 1xpwA18 ASN 29 H -0.01 0.30 -0.26 -0.55 8.53 8.02 1xpwA18 ASN 29 HA -0.02 -0.01 0.45 -0.75 4.76 4.42 1xpwA18 ASN 29 HB2 0.07 0.10 -0.07 -0.04 2.88 2.94 1xpwA18 ASN 29 HB3 0.06 0.17 0.22 -0.04 2.79 3.20 1xpwA18 ASN 29 HD21 0.04 -0.01 0.07 -0.04 7.03 7.09 1xpwA18 ASN 29 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 1xpwA18 ILE 30 H -0.09 0.22 -0.77 -0.55 8.25 7.06 1xpwA18 ILE 30 HA -0.15 0.49 0.84 -0.75 4.18 4.60 1xpwA18 ILE 30 HB -0.19 0.19 0.10 -0.04 1.89 1.94 1xpwA18 ILE 30 HG12 -0.11 0.07 -0.17 -0.04 1.49 1.24 1xpwA18 ILE 30 HG13 -0.14 -0.10 -0.01 -0.04 1.21 0.91 1xpwA18 ILE 30 HG23 -0.15 -0.04 -0.03 -0.04 0.93 0.68 1xpwA18 ILE 30 HD13 -0.72 -0.01 -0.01 -0.04 0.88 0.09 1xpwA18 ILE 31 H -0.08 0.28 -0.10 -0.55 8.25 7.79 1xpwA18 ILE 31 HA -0.05 0.36 0.75 -0.75 4.18 4.49 1xpwA18 ILE 31 HB -0.04 -0.08 0.20 -0.04 1.89 1.93 1xpwA18 ILE 31 HG12 -0.07 0.03 0.19 -0.04 1.49 1.61 1xpwA18 ILE 31 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.12 1xpwA18 ILE 31 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 1xpwA18 ILE 31 HD13 -0.05 -0.03 0.13 -0.04 0.88 0.89 1xpwA18 ASP 32 H -0.06 0.09 -0.13 -0.55 8.40 7.75 1xpwA18 ASP 32 HA -0.02 0.11 0.87 -0.75 4.63 4.84 1xpwA18 ASP 32 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1xpwA18 ASP 32 HB3 -0.02 0.11 0.09 -0.04 2.70 2.84 1xpwA18 GLY 33 H -0.10 0.19 -0.15 -0.55 8.43 7.83 1xpwA18 GLY 33 HA2 -0.13 0.08 0.16 -0.51 4.01 3.61 1xpwA18 GLY 33 HA3 -0.01 0.06 0.26 -0.51 4.01 3.81 1xpwA18 ASN 34 H 0.01 -0.03 -0.25 -0.55 8.53 7.72 1xpwA18 ASN 34 HA 0.10 0.24 0.68 -0.75 4.76 5.02 1xpwA18 ASN 34 HB2 0.05 -0.07 0.07 -0.04 2.88 2.89 1xpwA18 ASN 34 HB3 0.06 -0.01 0.02 -0.04 2.79 2.81 1xpwA18 ASN 34 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1xpwA18 ASN 34 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 1xpwA18 PRO 35 HA -0.01 0.12 0.32 -0.51 4.44 4.37 1xpwA18 PRO 35 HB2 0.01 0.03 0.05 -0.04 2.28 2.32 1xpwA18 PRO 35 HB3 -0.06 0.02 0.09 -0.04 2.02 2.02 1xpwA18 PRO 35 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1xpwA18 PRO 35 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 1xpwA18 PRO 35 HD2 0.06 0.08 0.12 -0.04 3.68 3.89 1xpwA18 PRO 35 HD3 0.09 0.22 0.28 -0.04 3.65 4.19 1xpwA18 GLU 36 H 0.12 0.03 -1.12 -0.55 8.60 7.09 1xpwA18 GLU 36 HA 0.04 0.04 0.35 -0.75 4.29 3.97 1xpwA18 GLU 36 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1xpwA18 GLU 36 HB3 0.06 -0.08 0.12 -0.04 1.99 2.05 1xpwA18 GLU 36 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1xpwA18 GLU 36 HG3 0.01 0.05 -0.19 -0.04 2.34 2.17 1xpwA18 THR 37 H 0.11 0.14 0.08 -0.55 8.28 8.06 1xpwA18 THR 37 HA 0.03 0.21 0.75 -0.75 4.39 4.63 1xpwA18 THR 37 HB -0.00 -0.06 -0.03 -0.04 4.32 4.19 1xpwA18 THR 37 HG23 -0.20 0.01 0.16 -0.04 1.22 1.15 1xpwA18 PHE 38 H -0.39 0.25 0.18 -0.55 8.34 7.84 1xpwA18 PHE 38 HA 0.17 0.20 0.77 -0.75 4.62 5.01 1xpwA18 PHE 38 HB2 0.12 0.15 -0.19 -0.04 3.15 3.19 1xpwA18 PHE 38 HB3 0.14 0.04 -0.23 -0.04 3.06 2.96 1xpwA18 PHE 38 HD2 -0.01 0.03 -0.40 -0.04 7.28 6.85 1xpwA18 PHE 38 HE2 -0.10 0.00 -0.10 -0.04 7.38 7.14 1xpwA18 PHE 38 HZ -0.10 -0.01 -0.07 -0.04 7.32 7.11 1xpwA18 TRP 39 H 0.38 0.49 0.20 -0.55 7.97 8.49 1xpwA18 TRP 39 HA 0.00 0.08 0.63 -0.75 4.62 4.58 1xpwA18 TRP 39 HB2 -0.09 0.04 -0.21 -0.04 3.23 2.93 1xpwA18 TRP 39 HB3 -0.12 -0.03 0.10 -0.04 3.23 3.15 1xpwA18 TRP 39 HD1 -0.04 0.10 -0.23 -0.04 7.22 7.01 1xpwA18 TRP 39 HE1 -0.03 0.45 0.25 -0.04 10.20 10.84 1xpwA18 TRP 39 HE3 -0.21 -0.05 -0.10 -0.04 7.59 7.20 1xpwA18 TRP 39 HZ2 -0.00 -0.11 -0.04 -0.04 7.44 7.25 1xpwA18 TRP 39 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.03 1xpwA18 TRP 39 HH2 0.12 -0.04 -0.19 -0.04 7.19 7.04 1xpwA18 THR 40 H -0.35 0.23 0.19 -0.55 8.28 7.80 1xpwA18 THR 40 HA -0.19 0.18 1.08 -0.75 4.39 4.70 1xpwA18 THR 40 HB 0.18 -0.02 -0.11 -0.04 4.32 4.33 1xpwA18 THR 40 HG23 -0.77 0.01 -0.09 -0.04 1.22 0.33 1xpwA18 THR 41 H -0.31 0.54 0.23 -0.55 8.28 8.19 1xpwA18 THR 41 HA -0.79 0.11 0.53 -0.75 4.39 3.49 1xpwA18 THR 41 HB -0.50 -0.18 0.06 -0.04 4.32 3.66 1xpwA18 THR 41 HG23 -0.34 0.04 0.01 -0.04 1.22 0.89 1xpwA18 THR 42 H -0.29 0.16 0.18 -0.55 8.28 7.78 1xpwA18 THR 42 HA -0.03 0.15 0.43 -0.75 4.39 4.18 1xpwA18 THR 42 HB -0.05 0.04 0.06 -0.04 4.32 4.32 1xpwA18 THR 42 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 1xpwA18 GLY 43 H -0.46 -0.07 -0.35 -0.55 8.43 7.00 1xpwA18 GLY 43 HA2 -0.92 0.17 0.27 -0.51 4.01 3.03 1xpwA18 GLY 43 HA3 -0.65 0.20 0.67 -0.51 4.01 3.72 1xpwA18 MET 44 H -0.38 -0.06 -0.15 -0.55 8.47 7.33 1xpwA18 MET 44 HA -0.12 0.24 0.89 -0.75 4.52 4.78 1xpwA18 MET 44 HB2 -0.08 0.01 -0.06 -0.04 2.15 1.98 1xpwA18 MET 44 HB3 -0.09 -0.06 0.11 -0.04 2.03 1.94 1xpwA18 MET 44 HG2 -0.02 0.09 -0.09 -0.04 2.63 2.57 1xpwA18 MET 44 HG3 -0.01 0.03 -0.01 -0.04 2.56 2.52 1xpwA18 MET 44 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1xpwA18 PHE 45 H -0.07 0.24 -0.18 -0.55 8.34 7.77 1xpwA18 PHE 45 HA 0.00 -0.08 0.36 -0.75 4.62 4.15 1xpwA18 PHE 45 HB2 -0.03 -0.03 0.10 -0.04 3.15 3.15 1xpwA18 PHE 45 HB3 -0.00 0.41 0.19 -0.04 3.06 3.62 1xpwA18 PHE 45 HD2 -0.07 0.11 -0.10 -0.04 7.28 7.18 1xpwA18 PHE 45 HE2 -0.17 0.05 -0.10 -0.04 7.38 7.12 1xpwA18 PHE 45 HZ -0.09 -0.05 -0.34 -0.04 7.32 6.79 1xpwA18 PRO 46 HA 0.31 0.18 0.54 -0.51 4.44 4.97 1xpwA18 PRO 46 HB2 0.12 -0.04 -0.13 -0.04 2.28 2.18 1xpwA18 PRO 46 HB3 0.13 -0.00 0.22 -0.04 2.02 2.33 1xpwA18 PRO 46 HG2 0.07 -0.02 0.05 -0.04 2.03 2.08 1xpwA18 PRO 46 HG3 0.07 -0.02 0.07 -0.04 2.03 2.11 1xpwA18 PRO 46 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 1xpwA18 PRO 46 HD3 0.08 0.08 0.30 -0.04 3.65 4.07 1xpwA18 GLN 47 H 0.21 0.55 0.25 -0.55 8.47 8.94 1xpwA18 GLN 47 HA 0.13 0.19 1.00 -0.75 4.36 4.93 1xpwA18 GLN 47 HB2 0.08 -0.05 0.08 -0.04 2.15 2.22 1xpwA18 GLN 47 HB3 0.27 -0.03 0.03 -0.04 2.02 2.25 1xpwA18 GLN 47 HG2 0.02 0.15 -0.03 -0.04 2.40 2.49 1xpwA18 GLN 47 HG3 -0.14 0.09 -0.51 -0.04 2.39 1.79 1xpwA18 GLN 47 HE21 0.05 0.12 -0.08 -0.04 6.97 7.02 1xpwA18 GLN 47 HE22 -0.10 -0.17 0.05 -0.04 7.69 7.43 1xpwA18 GLU 48 H 0.18 0.19 0.23 -0.55 8.60 8.65 1xpwA18 GLU 48 HA 0.18 0.32 1.17 -0.75 4.29 5.20 1xpwA18 GLU 48 HB2 -0.03 0.03 -0.06 -0.04 2.09 1.98 1xpwA18 GLU 48 HB3 0.05 -0.06 -0.09 -0.04 1.99 1.85 1xpwA18 GLU 48 HG2 0.06 0.03 -0.01 -0.04 2.34 2.39 1xpwA18 GLU 48 HG3 0.05 -0.05 -0.17 -0.04 2.34 2.13 1xpwA18 PHE 49 H -0.21 0.62 0.33 -0.55 8.34 8.53 1xpwA18 PHE 49 HA -0.08 -0.05 0.63 -0.75 4.62 4.37 1xpwA18 PHE 49 HB2 -0.30 0.08 0.17 -0.04 3.15 3.05 1xpwA18 PHE 49 HB3 -0.42 0.02 0.03 -0.04 3.06 2.65 1xpwA18 PHE 49 HD2 -0.14 0.02 -0.23 -0.04 7.28 6.88 1xpwA18 PHE 49 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.20 1xpwA18 PHE 49 HZ -0.37 -0.02 -0.08 -0.04 7.32 6.81 1xpwA18 ILE 50 H 0.08 0.41 0.36 -0.55 8.25 8.55 1xpwA18 ILE 50 HA -0.05 0.29 1.22 -0.75 4.18 4.88 1xpwA18 ILE 50 HB 0.08 -0.03 -0.02 -0.04 1.89 1.87 1xpwA18 ILE 50 HG12 -0.22 -0.01 -0.18 -0.04 1.49 1.04 1xpwA18 ILE 50 HG13 -0.05 -0.14 -0.25 -0.04 1.21 0.73 1xpwA18 ILE 50 HG23 0.21 0.02 -0.25 -0.04 0.93 0.87 1xpwA18 ILE 50 HD13 0.01 0.01 -0.13 -0.04 0.88 0.74 1xpwA18 ILE 51 H 0.03 0.76 0.41 -0.55 8.25 8.91 1xpwA18 ILE 51 HA -0.03 0.21 1.12 -0.75 4.18 4.73 1xpwA18 ILE 51 HB -0.09 -0.05 0.10 -0.04 1.89 1.81 1xpwA18 ILE 51 HG12 0.06 0.03 -0.11 -0.04 1.49 1.43 1xpwA18 ILE 51 HG13 0.21 -0.10 -0.30 -0.04 1.21 0.98 1xpwA18 ILE 51 HG23 -0.25 0.02 -0.26 -0.04 0.93 0.40 1xpwA18 ILE 51 HD13 0.11 0.01 -0.07 -0.04 0.88 0.88 1xpwA18 CYS 52 H -0.13 0.76 0.31 -0.55 8.50 8.88 1xpwA18 CYS 52 HA -0.46 0.27 1.25 -0.75 4.58 4.88 1xpwA18 CYS 52 HB2 -0.63 -0.03 0.10 -0.04 2.97 2.37 1xpwA18 CYS 52 HB3 -0.48 -0.05 0.01 -0.04 2.97 2.41 1xpwA18 PHE 53 H -0.19 0.71 0.33 -0.55 8.34 8.64 1xpwA18 PHE 53 HA -0.02 0.12 0.51 -0.75 4.62 4.48 1xpwA18 PHE 53 HB2 -0.09 0.11 0.22 -0.04 3.15 3.34 1xpwA18 PHE 53 HB3 -0.02 -0.01 0.10 -0.04 3.06 3.08 1xpwA18 PHE 53 HD2 -0.03 0.09 -0.16 -0.04 7.28 7.15 1xpwA18 PHE 53 HE2 0.05 -0.07 -0.24 -0.04 7.38 7.08 1xpwA18 PHE 53 HZ 0.14 -0.06 -0.16 -0.04 7.32 7.21 1xpwA18 HIS 54 H -0.12 0.09 -0.11 -0.55 8.41 7.72 1xpwA18 HIS 54 HA -0.09 -0.04 0.31 -0.75 4.63 4.06 1xpwA18 HIS 54 HB2 -0.04 0.20 -0.22 -0.04 3.26 3.17 1xpwA18 HIS 54 HB3 0.00 0.14 0.21 -0.04 3.20 3.51 1xpwA18 HIS 54 HD2 -0.02 -0.04 0.05 -0.04 6.97 6.91 1xpwA18 HIS 54 HE1 0.01 -0.02 0.07 -0.04 7.75 7.78 1xpwA18 LYS 55 H 0.08 0.13 -0.51 -0.55 8.42 7.57 1xpwA18 LYS 55 HA 0.08 0.03 0.69 -0.75 4.32 4.37 1xpwA18 LYS 55 HB2 0.07 0.07 0.21 -0.04 1.87 2.19 1xpwA18 LYS 55 HB3 0.11 0.04 -0.02 -0.04 1.79 1.88 1xpwA18 LYS 55 HG2 0.12 0.38 -0.18 -0.04 1.46 1.74 1xpwA18 LYS 55 HG3 0.05 -0.10 -0.32 -0.04 1.46 1.05 1xpwA18 LYS 55 HD2 0.04 -0.14 -0.09 -0.04 1.69 1.46 1xpwA18 LYS 55 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 1xpwA18 LYS 55 HE2 0.09 0.33 0.03 -0.04 2.99 3.40 1xpwA18 LYS 55 HE3 0.05 -0.16 -0.06 -0.04 2.99 2.78 1xpwA18 HIS 56 H 0.17 0.50 0.28 -0.55 8.41 8.81 1xpwA18 HIS 56 HA -0.05 0.20 0.75 -0.75 4.63 4.77 1xpwA18 HIS 56 HB2 -0.03 0.06 0.28 -0.04 3.26 3.53 1xpwA18 HIS 56 HB3 -0.05 -0.04 0.06 -0.04 3.20 3.12 1xpwA18 HIS 56 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1xpwA18 HIS 56 HE1 -0.03 0.01 0.00 -0.04 7.75 7.68 1xpwA18 VAL 57 H -0.18 0.52 0.37 -0.55 8.24 8.40 1xpwA18 VAL 57 HA -0.09 -0.05 1.04 -0.75 4.13 4.28 1xpwA18 VAL 57 HB -0.23 0.03 -0.15 -0.04 2.12 1.72 1xpwA18 VAL 57 HG13 -0.10 0.02 -0.23 -0.04 0.97 0.62 1xpwA18 VAL 57 HG23 -0.83 0.05 -0.03 -0.04 0.95 0.10 1xpwA18 ARG 58 H -0.10 0.68 0.25 -0.55 8.46 8.74 1xpwA18 ARG 58 HA -0.12 0.11 0.94 -0.75 4.34 4.51 1xpwA18 ARG 58 HB2 -0.07 -0.02 0.06 -0.04 1.90 1.82 1xpwA18 ARG 58 HB3 -0.08 -0.04 0.25 -0.04 1.80 1.89 1xpwA18 ARG 58 HG2 -0.13 0.08 -0.24 -0.04 1.67 1.34 1xpwA18 ARG 58 HG3 -0.11 -0.04 -0.04 -0.04 1.67 1.44 1xpwA18 ARG 58 HD2 -0.11 -0.03 -0.04 -0.04 3.22 3.00 1xpwA18 ARG 58 HD3 -0.16 -0.01 -0.05 -0.04 3.22 2.96 1xpwA18 ILE 59 H -0.11 0.66 0.27 -0.55 8.25 8.52 1xpwA18 ILE 59 HA 0.00 0.13 0.72 -0.75 4.18 4.28 1xpwA18 ILE 59 HB 0.13 0.02 0.19 -0.04 1.89 2.19 1xpwA18 ILE 59 HG12 -0.11 -0.04 -0.18 -0.04 1.49 1.13 1xpwA18 ILE 59 HG13 -0.22 0.05 -0.08 -0.04 1.21 0.91 1xpwA18 ILE 59 HG23 0.34 0.02 -0.17 -0.04 0.93 1.09 1xpwA18 ILE 59 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 1xpwA18 GLU 60 H 0.08 0.82 0.60 -0.55 8.60 9.55 1xpwA18 GLU 60 HA 0.23 0.08 0.80 -0.75 4.29 4.64 1xpwA18 GLU 60 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 1xpwA18 GLU 60 HB3 0.08 0.01 -0.01 -0.04 1.99 2.03 1xpwA18 GLU 60 HG2 0.09 -0.05 -0.09 -0.04 2.34 2.25 1xpwA18 GLU 60 HG3 0.21 -0.02 -0.01 -0.04 2.34 2.47 1xpwA18 ARG 61 H 0.13 0.41 0.36 -0.55 8.46 8.80 1xpwA18 ARG 61 HA 0.10 0.08 0.78 -0.75 4.34 4.55 1xpwA18 ARG 61 HB2 0.08 0.11 -0.24 -0.04 1.90 1.81 1xpwA18 ARG 61 HB3 0.07 -0.07 -0.11 -0.04 1.80 1.65 1xpwA18 ARG 61 HG2 0.05 -0.03 -0.39 -0.04 1.67 1.26 1xpwA18 ARG 61 HG3 0.04 0.00 -0.54 -0.04 1.67 1.14 1xpwA18 ARG 61 HD2 0.03 -0.03 -0.18 -0.04 3.22 3.00 1xpwA18 ARG 61 HD3 0.04 0.03 -0.15 -0.04 3.22 3.10 1xpwA18 LEU 62 H 0.06 0.69 0.28 -0.55 8.37 8.84 1xpwA18 LEU 62 HA 0.13 0.24 1.18 -0.75 4.35 5.14 1xpwA18 LEU 62 HB2 0.06 -0.07 0.17 -0.04 1.64 1.76 1xpwA18 LEU 62 HB3 0.17 0.03 -0.06 -0.04 1.64 1.74 1xpwA18 LEU 62 HG 0.23 0.02 -0.24 -0.04 1.64 1.61 1xpwA18 LEU 62 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.78 1xpwA18 LEU 62 HD23 0.32 -0.00 -0.14 -0.04 0.89 1.03 1xpwA18 VAL 63 H 0.09 0.53 0.18 -0.55 8.24 8.49 1xpwA18 VAL 63 HA 0.05 0.24 0.79 -0.75 4.13 4.45 1xpwA18 VAL 63 HB 0.06 -0.07 0.16 -0.04 2.12 2.23 1xpwA18 VAL 63 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 1xpwA18 VAL 63 HG23 0.05 0.00 -0.14 -0.04 0.95 0.83 1xpwA18 ILE 64 H 0.05 0.82 0.21 -0.55 8.25 8.78 1xpwA18 ILE 64 HA 0.04 0.07 0.80 -0.75 4.18 4.33 1xpwA18 ILE 64 HB 0.04 -0.03 0.22 -0.04 1.89 2.08 1xpwA18 ILE 64 HG12 0.07 0.16 -0.06 -0.04 1.49 1.61 1xpwA18 ILE 64 HG13 0.09 -0.01 -0.03 -0.04 1.21 1.23 1xpwA18 ILE 64 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1xpwA18 ILE 64 HD13 0.14 -0.00 -0.22 -0.04 0.88 0.76 1xpwA18 GLN 65 H 0.04 0.54 0.30 -0.55 8.47 8.81 1xpwA18 GLN 65 HA 0.06 0.17 0.89 -0.75 4.36 4.72 1xpwA18 GLN 65 HB2 0.12 -0.04 0.38 -0.04 2.15 2.57 1xpwA18 GLN 65 HB3 0.16 -0.01 0.04 -0.04 2.02 2.17 1xpwA18 GLN 65 HG2 0.09 -0.01 -0.04 -0.04 2.40 2.40 1xpwA18 GLN 65 HG3 0.08 0.00 -0.11 -0.04 2.39 2.32 1xpwA18 GLN 65 HE21 0.06 0.14 0.03 -0.04 6.97 7.15 1xpwA18 GLN 65 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 1xpwA18 SER 66 H 0.05 0.57 0.24 -0.55 8.46 8.77 1xpwA18 SER 66 HA 0.10 0.12 0.89 -0.75 4.49 4.85 1xpwA18 SER 66 HB2 0.04 -0.02 -0.11 -0.04 3.95 3.82 1xpwA18 SER 66 HB3 0.10 0.08 -0.02 -0.04 3.93 4.05 1xpwA18 TYR 67 H 0.15 0.93 0.24 -0.55 8.29 9.06 1xpwA18 TYR 67 HA -0.06 0.08 0.89 -0.75 4.56 4.71 1xpwA18 TYR 67 HB2 -0.09 -0.00 -0.21 -0.04 3.06 2.72 1xpwA18 TYR 67 HB3 -0.02 -0.01 0.09 -0.04 2.98 3.00 1xpwA18 TYR 67 HD2 0.08 0.00 -0.09 -0.04 7.15 7.09 1xpwA18 TYR 67 HE2 0.11 -0.04 -0.31 -0.04 6.85 6.57 1xpwA18 PHE 68 H -0.49 0.13 0.11 -0.55 8.34 7.54 1xpwA18 PHE 68 HA -0.26 -0.00 0.46 -0.75 4.62 4.07 1xpwA18 PHE 68 HB2 0.05 0.19 -0.00 -0.04 3.15 3.35 1xpwA18 PHE 68 HB3 0.04 -0.08 0.19 -0.04 3.06 3.17 1xpwA18 PHE 68 HD2 -0.16 -0.06 -0.06 -0.04 7.28 6.95 1xpwA18 PHE 68 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 1xpwA18 PHE 68 HZ -0.01 -0.00 0.05 -0.04 7.32 7.32 1xpwA18 VAL 69 H -0.25 0.08 0.06 -0.55 8.24 7.58 1xpwA18 VAL 69 HA 0.10 0.25 0.76 -0.75 4.13 4.48 1xpwA18 VAL 69 HB -0.04 0.07 -0.03 -0.04 2.12 2.07 1xpwA18 VAL 69 HG13 0.12 -0.04 -0.05 -0.04 0.97 0.94 1xpwA18 VAL 69 HG23 0.01 0.02 -0.26 -0.04 0.95 0.69 1xpwA18 GLN 70 H 0.06 0.22 -0.07 -0.55 8.47 8.13 1xpwA18 GLN 70 HA 0.12 0.04 0.15 -0.75 4.36 3.91 1xpwA18 GLN 70 HB2 0.36 -0.03 -0.18 -0.04 2.15 2.26 1xpwA18 GLN 70 HB3 0.08 -0.04 -0.44 -0.04 2.02 1.57 1xpwA18 GLN 70 HG2 0.13 -0.01 -0.17 -0.04 2.40 2.31 1xpwA18 GLN 70 HG3 0.45 0.03 -0.05 -0.04 2.39 2.78 1xpwA18 GLN 70 HE21 -0.00 -0.02 -0.09 -0.04 6.97 6.82 1xpwA18 GLN 70 HE22 -0.05 0.05 -0.08 -0.04 7.69 7.56 1xpwA18 THR 71 H 0.04 0.26 0.02 -0.55 8.28 8.06 1xpwA18 THR 71 HA 0.03 0.13 0.32 -0.75 4.39 4.11 1xpwA18 THR 71 HB 0.02 -0.17 0.25 -0.04 4.32 4.38 1xpwA18 THR 71 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1xpwA18 LEU 72 H 0.03 0.70 0.38 -0.55 8.37 8.93 1xpwA18 LEU 72 HA 0.08 0.16 1.00 -0.75 4.35 4.83 1xpwA18 LEU 72 HB2 0.10 -0.08 -0.01 -0.04 1.64 1.60 1xpwA18 LEU 72 HB3 0.04 0.14 0.27 -0.04 1.64 2.05 1xpwA18 LEU 72 HG 0.07 0.01 -0.22 -0.04 1.64 1.46 1xpwA18 LEU 72 HD13 0.25 0.02 -0.22 -0.04 0.93 0.93 1xpwA18 LEU 72 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 1xpwA18 LYS 73 H 0.03 0.80 0.35 -0.55 8.42 9.05 1xpwA18 LYS 73 HA -0.03 0.02 0.93 -0.75 4.32 4.49 1xpwA18 LYS 73 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1xpwA18 LYS 73 HB3 -0.01 0.01 0.25 -0.04 1.79 1.99 1xpwA18 LYS 73 HG2 -0.03 -0.02 -0.22 -0.04 1.46 1.16 1xpwA18 LYS 73 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1xpwA18 LYS 73 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1xpwA18 LYS 73 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1xpwA18 LYS 73 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1xpwA18 LYS 73 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1xpwA18 ILE 74 H -0.08 0.49 0.06 -0.55 8.25 8.17 1xpwA18 ILE 74 HA -0.32 0.20 0.92 -0.75 4.18 4.23 1xpwA18 ILE 74 HB -0.19 -0.13 0.25 -0.04 1.89 1.78 1xpwA18 ILE 74 HG12 -0.40 -0.05 -0.11 -0.04 1.49 0.89 1xpwA18 ILE 74 HG13 -0.12 0.12 -0.05 -0.04 1.21 1.11 1xpwA18 ILE 74 HG23 -0.27 -0.00 -0.18 -0.04 0.93 0.43 1xpwA18 ILE 74 HD13 -0.16 -0.01 -0.02 -0.04 0.88 0.64 1xpwA18 GLU 75 H -0.21 0.82 0.38 -0.55 8.60 9.04 1xpwA18 GLU 75 HA 0.07 0.12 0.92 -0.75 4.29 4.63 1xpwA18 GLU 75 HB2 -0.22 0.11 0.13 -0.04 2.09 2.07 1xpwA18 GLU 75 HB3 -0.27 -0.05 -0.08 -0.04 1.99 1.55 1xpwA18 GLU 75 HG2 -0.08 -0.03 -0.14 -0.04 2.34 2.05 1xpwA18 GLU 75 HG3 0.12 0.08 -0.30 -0.04 2.34 2.20 1xpwA18 LYS 76 H 0.16 0.82 0.37 -0.55 8.42 9.21 1xpwA18 LYS 76 HA 0.14 0.24 1.09 -0.75 4.32 5.05 1xpwA18 LYS 76 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.69 1xpwA18 LYS 76 HB3 -0.07 -0.00 0.04 -0.04 1.79 1.71 1xpwA18 LYS 76 HG2 -0.18 -0.02 -0.13 -0.04 1.46 1.09 1xpwA18 LYS 76 HG3 -0.32 -0.01 -0.04 -0.04 1.46 1.06 1xpwA18 LYS 76 HD2 -0.65 0.23 -0.16 -0.04 1.69 1.08 1xpwA18 LYS 76 HD3 -1.58 -0.04 -0.11 -0.04 1.68 -0.09 1xpwA18 LYS 76 HE2 -0.35 -0.02 -0.07 -0.04 2.99 2.50 1xpwA18 LYS 76 HE3 -0.24 -0.06 -0.08 -0.04 2.99 2.57 1xpwA18 SER 77 H 0.14 0.59 0.41 -0.55 8.46 9.06 1xpwA18 SER 77 HA -0.06 0.10 0.83 -0.75 4.49 4.60 1xpwA18 SER 77 HB2 -0.49 0.02 -0.08 -0.04 3.95 3.36 1xpwA18 SER 77 HB3 -0.15 -0.02 0.09 -0.04 3.93 3.81 1xpwA18 THR 78 H -0.08 0.22 0.20 -0.55 8.28 8.07 1xpwA18 THR 78 HA -0.13 0.07 0.90 -0.75 4.39 4.48 1xpwA18 THR 78 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1xpwA18 THR 78 HG23 -0.10 -0.02 -0.14 -0.04 1.22 0.92 1xpwA18 SER 79 H -0.09 0.03 -0.06 -0.55 8.46 7.79 1xpwA18 SER 79 HA -0.02 0.13 0.57 -0.75 4.49 4.41 1xpwA18 SER 79 HB2 -0.15 0.02 0.17 -0.04 3.95 3.94 1xpwA18 SER 79 HB3 -0.25 0.26 0.14 -0.04 3.93 4.04 1xpwA18 LYS 80 H -0.02 0.11 0.18 -0.55 8.42 8.14 1xpwA18 LYS 80 HA 0.16 0.19 0.66 -0.75 4.32 4.57 1xpwA18 LYS 80 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 1xpwA18 LYS 80 HB3 0.03 0.03 0.09 -0.04 1.79 1.89 1xpwA18 LYS 80 HG2 0.06 0.05 -0.03 -0.04 1.46 1.50 1xpwA18 LYS 80 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1xpwA18 LYS 80 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 1xpwA18 LYS 80 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1xpwA18 LYS 80 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1xpwA18 LYS 80 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1xpwA18 GLU 81 H -0.15 -0.05 -0.07 -0.55 8.60 7.78 1xpwA18 GLU 81 HA -0.16 0.24 0.72 -0.75 4.29 4.34 1xpwA18 GLU 81 HB2 -0.20 0.00 0.05 -0.04 2.09 1.89 1xpwA18 GLU 81 HB3 -0.15 0.05 0.02 -0.04 1.99 1.86 1xpwA18 GLU 81 HG2 -0.08 -0.12 -0.01 -0.04 2.34 2.08 1xpwA18 GLU 81 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.23 1xpwA18 PRO 82 HA -0.95 0.12 0.33 -0.51 4.44 3.44 1xpwA18 PRO 82 HB2 0.02 -0.01 0.13 -0.04 2.28 2.37 1xpwA18 PRO 82 HB3 -0.02 0.05 0.01 -0.04 2.02 2.01 1xpwA18 PRO 82 HG2 -0.05 0.01 -0.05 -0.04 2.03 1.90 1xpwA18 PRO 82 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1xpwA18 PRO 82 HD2 -0.14 0.07 0.10 -0.04 3.68 3.67 1xpwA18 PRO 82 HD3 -0.12 0.21 0.16 -0.04 3.65 3.87 1xpwA18 VAL 83 H -0.46 0.34 -0.89 -0.55 8.24 6.69 1xpwA18 VAL 83 HA -0.01 0.15 0.74 -0.75 4.13 4.27 1xpwA18 VAL 83 HB -0.06 -0.04 0.00 -0.04 2.12 1.97 1xpwA18 VAL 83 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 1xpwA18 VAL 83 HG23 -0.14 -0.01 -0.18 -0.04 0.95 0.58 1xpwA18 ASP 84 H -0.04 0.10 0.04 -0.55 8.40 7.96 1xpwA18 ASP 84 HA -0.03 -0.02 0.39 -0.75 4.63 4.21 1xpwA18 ASP 84 HB2 -0.11 -0.04 -0.12 -0.04 2.71 2.40 1xpwA18 ASP 84 HB3 -0.21 0.15 0.19 -0.04 2.70 2.79 1xpwA18 PHE 85 H 0.14 0.15 0.11 -0.55 8.34 8.18 1xpwA18 PHE 85 HA -0.03 0.24 0.91 -0.75 4.62 4.99 1xpwA18 PHE 85 HB2 -0.01 -0.05 -0.08 -0.04 3.15 2.97 1xpwA18 PHE 85 HB3 -0.01 0.03 -0.16 -0.04 3.06 2.88 1xpwA18 PHE 85 HD2 -0.02 -0.06 -0.40 -0.04 7.28 6.76 1xpwA18 PHE 85 HE2 0.00 0.05 -0.32 -0.04 7.38 7.06 1xpwA18 PHE 85 HZ -0.08 0.04 -0.35 -0.04 7.32 6.89 1xpwA18 GLU 86 H 0.10 0.69 0.38 -0.55 8.60 9.23 1xpwA18 GLU 86 HA 0.06 0.12 0.87 -0.75 4.29 4.59 1xpwA18 GLU 86 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 1xpwA18 GLU 86 HB3 0.04 0.07 0.06 -0.04 1.99 2.11 1xpwA18 GLU 86 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1xpwA18 GLU 86 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 1xpwA18 GLN 87 H 0.07 0.15 0.15 -0.55 8.47 8.29 1xpwA18 GLN 87 HA 0.09 0.06 0.71 -0.75 4.36 4.46 1xpwA18 GLN 87 HB2 0.05 -0.00 -0.03 -0.04 2.15 2.13 1xpwA18 GLN 87 HB3 0.05 0.00 0.06 -0.04 2.02 2.09 1xpwA18 GLN 87 HG2 0.04 0.01 0.07 -0.04 2.40 2.47 1xpwA18 GLN 87 HG3 0.06 -0.04 0.21 -0.04 2.39 2.58 1xpwA18 GLN 87 HE21 0.05 0.03 0.01 -0.04 6.97 7.01 1xpwA18 GLN 87 HE22 0.05 -0.02 0.07 -0.04 7.69 7.74 1xpwA18 TRP 88 H 0.21 0.46 0.34 -0.55 7.97 8.44 1xpwA18 TRP 88 HA -0.00 0.17 0.82 -0.75 4.62 4.85 1xpwA18 TRP 88 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.10 1xpwA18 TRP 88 HB3 -0.05 0.00 0.06 -0.04 3.23 3.20 1xpwA18 TRP 88 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1xpwA18 TRP 88 HE1 0.02 0.11 -0.10 -0.04 10.20 10.20 1xpwA18 TRP 88 HE3 -0.06 -0.01 -0.20 -0.04 7.59 7.28 1xpwA18 TRP 88 HZ2 0.05 -0.01 -0.78 -0.04 7.44 6.66 1xpwA18 TRP 88 HZ3 0.04 -0.02 -0.17 -0.04 7.13 6.95 1xpwA18 TRP 88 HH2 0.05 0.02 -0.23 -0.04 7.19 6.98 1xpwA18 ILE 89 H 0.00 0.36 0.16 -0.55 8.25 8.22 1xpwA18 ILE 89 HA -0.14 0.21 0.88 -0.75 4.18 4.37 1xpwA18 ILE 89 HB -0.41 -0.04 0.16 -0.04 1.89 1.55 1xpwA18 ILE 89 HG12 -0.78 0.16 -0.30 -0.04 1.49 0.53 1xpwA18 ILE 89 HG13 -1.65 -0.11 -0.33 -0.04 1.21 -0.92 1xpwA18 ILE 89 HG23 -0.24 0.01 -0.10 -0.04 0.93 0.56 1xpwA18 ILE 89 HD13 -1.12 0.00 -0.14 -0.04 0.88 -0.42 1xpwA18 GLU 90 H -0.04 0.25 0.01 -0.55 8.60 8.27 1xpwA18 GLU 90 HA -0.04 0.30 1.31 -0.75 4.29 5.11 1xpwA18 GLU 90 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 1xpwA18 GLU 90 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.91 1xpwA18 GLU 90 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1xpwA18 GLU 90 HG3 -0.01 0.03 0.13 -0.04 2.34 2.45 1xpwA18 LYS 91 H -0.03 0.83 0.31 -0.55 8.42 8.98 1xpwA18 LYS 91 HA -0.02 0.12 0.73 -0.75 4.32 4.39 1xpwA18 LYS 91 HB2 -0.04 -0.00 0.01 -0.04 1.87 1.80 1xpwA18 LYS 91 HB3 -0.06 0.01 -0.45 -0.04 1.79 1.25 1xpwA18 LYS 91 HG2 -0.04 -0.06 -0.48 -0.04 1.46 0.84 1xpwA18 LYS 91 HG3 -0.06 0.01 -0.19 -0.04 1.46 1.18 1xpwA18 LYS 91 HD2 -0.09 -0.01 -0.09 -0.04 1.69 1.45 1xpwA18 LYS 91 HD3 -0.12 -0.00 -0.18 -0.04 1.68 1.34 1xpwA18 LYS 91 HE2 -0.12 0.03 -0.03 -0.04 2.99 2.83 1xpwA18 LYS 91 HE3 -0.07 -0.12 -0.09 -0.04 2.99 2.67 1xpwA18 ASP 92 H -0.01 0.21 0.06 -0.55 8.40 8.11 1xpwA18 ASP 92 HA 0.02 0.52 1.08 -0.75 4.63 5.49 1xpwA18 ASP 92 HB2 0.11 -0.03 -0.14 -0.04 2.71 2.60 1xpwA18 ASP 92 HB3 0.04 -0.09 -0.32 -0.04 2.70 2.29 1xpwA18 LEU 93 H -0.03 0.29 -0.03 -0.55 8.37 8.06 1xpwA18 LEU 93 HA -0.07 0.18 0.88 -0.75 4.35 4.58 1xpwA18 LEU 93 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.47 1xpwA18 LEU 93 HB3 -0.11 0.06 -0.02 -0.04 1.64 1.53 1xpwA18 LEU 93 HG -0.06 -0.07 -0.22 -0.04 1.64 1.25 1xpwA18 LEU 93 HD13 -0.05 0.01 0.05 -0.04 0.93 0.90 1xpwA18 LEU 93 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.72 1xpwA18 VAL 94 H -0.06 0.27 -0.12 -0.55 8.24 7.78 1xpwA18 VAL 94 HA -0.21 0.19 0.88 -0.75 4.13 4.23 1xpwA18 VAL 94 HB -1.33 0.05 0.08 -0.04 2.12 0.88 1xpwA18 VAL 94 HG13 -0.77 -0.02 -0.02 -0.04 0.97 0.12 1xpwA18 VAL 94 HG23 -0.25 -0.02 -0.51 -0.04 0.95 0.13 1xpwA18 HIS 95 H 0.12 0.24 -0.06 -0.55 8.41 8.16 1xpwA18 HIS 95 HA -0.08 0.21 0.91 -0.75 4.63 4.91 1xpwA18 HIS 95 HB2 -0.05 0.02 0.07 -0.04 3.26 3.26 1xpwA18 HIS 95 HB3 -0.03 0.04 0.02 -0.04 3.20 3.19 1xpwA18 HIS 95 HD2 -0.11 -0.04 0.06 -0.04 6.97 6.84 1xpwA18 HIS 95 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 1xpwA18 THR 96 H -0.23 0.27 -0.12 -0.55 8.28 7.65 1xpwA18 THR 96 HA -0.22 0.20 0.82 -0.75 4.39 4.44 1xpwA18 THR 96 HB -0.49 0.06 0.10 -0.04 4.32 3.95 1xpwA18 THR 96 HG23 -0.28 -0.02 -0.07 -0.04 1.22 0.81 1xpwA18 GLU 97 H -0.12 0.25 -0.04 -0.55 8.60 8.15 1xpwA18 GLU 97 HA -0.05 0.18 0.98 -0.75 4.29 4.65 1xpwA18 GLU 97 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 1xpwA18 GLU 97 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1xpwA18 GLU 97 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.23 1xpwA18 GLU 97 HG3 -0.03 0.04 0.10 -0.04 2.34 2.41 1xpwA18 GLY 98 H 0.01 0.21 -0.02 -0.55 8.43 8.08 1xpwA18 GLY 98 HA2 0.16 0.02 0.26 -0.51 4.01 3.94 1xpwA18 GLY 98 HA3 0.07 0.08 0.38 -0.51 4.01 4.02 1xpwA18 GLN 99 H -0.09 0.07 -0.31 -0.55 8.47 7.60 1xpwA18 GLN 99 HA 0.05 0.20 0.86 -0.75 4.36 4.71 1xpwA18 GLN 99 HB2 -0.05 0.20 -0.30 -0.04 2.15 1.96 1xpwA18 GLN 99 HB3 -0.11 -0.17 -0.09 -0.04 2.02 1.61 1xpwA18 GLN 99 HG2 -0.05 0.01 -0.46 -0.04 2.40 1.86 1xpwA18 GLN 99 HG3 -0.03 0.04 -0.04 -0.04 2.39 2.32 1xpwA18 GLN 99 HE21 -0.08 0.04 -0.11 -0.04 6.97 6.78 1xpwA18 GLN 99 HE22 -0.13 -0.01 -0.03 -0.04 7.69 7.48 1xpwA18 LEU 100 H 0.07 0.21 0.07 -0.55 8.37 8.17 1xpwA18 LEU 100 HA 0.23 0.12 0.77 -0.75 4.35 4.71 1xpwA18 LEU 100 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 1xpwA18 LEU 100 HB3 0.01 0.00 0.16 -0.04 1.64 1.78 1xpwA18 LEU 100 HG 0.01 -0.04 -0.26 -0.04 1.64 1.31 1xpwA18 LEU 100 HD13 0.04 0.03 -0.22 -0.04 0.93 0.73 1xpwA18 LEU 100 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.69 1xpwA18 GLN 101 H -0.03 0.28 0.18 -0.55 8.47 8.36 1xpwA18 GLN 101 HA -0.04 0.13 0.69 -0.75 4.36 4.38 1xpwA18 GLN 101 HB2 -0.11 0.03 -0.00 -0.04 2.15 2.03 1xpwA18 GLN 101 HB3 -0.07 -0.03 0.18 -0.04 2.02 2.05 1xpwA18 GLN 101 HG2 0.06 -0.05 -0.04 -0.04 2.40 2.32 1xpwA18 GLN 101 HG3 0.01 -0.03 -0.33 -0.04 2.39 2.01 1xpwA18 GLN 101 HE21 -0.01 0.05 -0.20 -0.04 6.97 6.77 1xpwA18 GLN 101 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.57 1xpwA18 ASN 102 H 0.00 0.25 0.12 -0.55 8.53 8.36 1xpwA18 ASN 102 HA 0.03 0.46 1.06 -0.75 4.76 5.56 1xpwA18 ASN 102 HB2 0.04 -0.02 -0.13 -0.04 2.88 2.73 1xpwA18 ASN 102 HB3 0.05 -0.02 -0.02 -0.04 2.79 2.76 1xpwA18 ASN 102 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1xpwA18 ASN 102 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1xpwA18 GLU 103 H 0.03 0.60 0.18 -0.55 8.60 8.86 1xpwA18 GLU 103 HA 0.04 0.09 0.49 -0.75 4.29 4.15 1xpwA18 GLU 103 HB2 0.04 0.01 0.00 -0.04 2.09 2.10 1xpwA18 GLU 103 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 1xpwA18 GLU 103 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.26 1xpwA18 GLU 103 HG3 0.01 0.02 -0.28 -0.04 2.34 2.05 1xpwA18 GLU 104 H 0.03 0.16 0.16 -0.55 8.60 8.40 1xpwA18 GLU 104 HA 0.03 0.26 0.78 -0.75 4.29 4.61 1xpwA18 GLU 104 HB2 0.02 -0.01 0.20 -0.04 2.09 2.25 1xpwA18 GLU 104 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.93 1xpwA18 GLU 104 HG2 0.03 -0.00 -0.13 -0.04 2.34 2.20 1xpwA18 GLU 104 HG3 0.03 0.06 -0.05 -0.04 2.34 2.34 1xpwA18 ILE 105 H 0.02 0.82 0.31 -0.55 8.25 8.85 1xpwA18 ILE 105 HA -0.03 0.10 0.73 -0.75 4.18 4.22 1xpwA18 ILE 105 HB -0.04 -0.01 0.24 -0.04 1.89 2.04 1xpwA18 ILE 105 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.34 1xpwA18 ILE 105 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.10 1xpwA18 ILE 105 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 1xpwA18 ILE 105 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 1xpwA18 VAL 106 H -0.03 0.23 0.12 -0.55 8.24 8.02 1xpwA18 VAL 106 HA 0.03 0.09 0.69 -0.75 4.13 4.18 1xpwA18 VAL 106 HB -0.03 -0.03 0.23 -0.04 2.12 2.25 1xpwA18 VAL 106 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1xpwA18 VAL 106 HG23 0.00 0.02 0.00 -0.04 0.95 0.94 1xpwA18 ALA 107 H 0.08 0.30 0.19 -0.55 8.40 8.42 1xpwA18 ALA 107 HA 0.03 0.11 0.81 -0.75 4.34 4.53 1xpwA18 ALA 107 HB3 -0.16 -0.01 -0.21 -0.04 1.41 1.00 1xpwA18 HIS 108 H 0.26 0.12 0.11 -0.55 8.41 8.36 1xpwA18 HIS 108 HA 0.17 0.52 0.97 -0.75 4.63 5.53 1xpwA18 HIS 108 HB2 0.12 -0.05 0.16 -0.04 3.26 3.45 1xpwA18 HIS 108 HB3 0.07 -0.03 0.00 -0.04 3.20 3.20 1xpwA18 HIS 108 HD2 0.08 0.21 -0.07 -0.04 6.97 7.15 1xpwA18 HIS 108 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 1xpwA18 GLY 109 H 0.12 0.58 0.26 -0.55 8.43 8.84 1xpwA18 GLY 109 HA2 -0.20 0.03 0.46 -0.51 4.01 3.78 1xpwA18 GLY 109 HA3 -0.73 0.04 0.28 -0.51 4.01 3.09 1xpwA18 SER 110 H -0.23 0.14 0.15 -0.55 8.46 7.98 1xpwA18 SER 110 HA -0.19 0.35 1.13 -0.75 4.49 5.02 1xpwA18 SER 110 HB2 -0.05 0.02 0.02 -0.04 3.95 3.89 1xpwA18 SER 110 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.90 1xpwA18 ALA 111 H -0.24 0.48 0.33 -0.55 8.40 8.42 1xpwA18 ALA 111 HA -0.16 0.11 0.66 -0.75 4.34 4.19 1xpwA18 ALA 111 HB3 -0.11 0.02 -0.15 -0.04 1.41 1.14 1xpwA18 THR 112 H -0.01 0.61 0.50 -0.55 8.28 8.83 1xpwA18 THR 112 HA 0.02 0.27 0.97 -0.75 4.39 4.90 1xpwA18 THR 112 HB -0.12 -0.04 -0.03 -0.04 4.32 4.08 1xpwA18 THR 112 HG23 -0.41 0.00 -0.28 -0.04 1.22 0.49 1xpwA18 TYR 113 H 0.22 0.35 0.36 -0.55 8.29 8.66 1xpwA18 TYR 113 HA 0.06 0.31 1.08 -0.75 4.56 5.25 1xpwA18 TYR 113 HB2 0.09 -0.06 0.05 -0.04 3.06 3.10 1xpwA18 TYR 113 HB3 0.32 -0.00 -0.14 -0.04 2.98 3.11 1xpwA18 TYR 113 HD2 0.02 -0.02 -0.22 -0.04 7.15 6.89 1xpwA18 TYR 113 HE2 -0.02 0.02 -0.21 -0.04 6.85 6.60 1xpwA18 LEU 114 H 0.05 0.80 0.34 -0.55 8.37 9.02 1xpwA18 LEU 114 HA 0.12 0.29 1.10 -0.75 4.35 5.10 1xpwA18 LEU 114 HB2 0.11 0.02 0.13 -0.04 1.64 1.86 1xpwA18 LEU 114 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.48 1xpwA18 LEU 114 HG 0.54 -0.03 -0.25 -0.04 1.64 1.85 1xpwA18 LEU 114 HD13 0.52 0.00 -0.13 -0.04 0.93 1.27 1xpwA18 LEU 114 HD23 0.19 0.02 0.01 -0.04 0.89 1.07 1xpwA18 ARG 115 H -0.16 0.78 0.23 -0.55 8.46 8.76 1xpwA18 ARG 115 HA -0.24 0.20 1.04 -0.75 4.34 4.58 1xpwA18 ARG 115 HB2 -1.00 0.02 -0.17 -0.04 1.90 0.71 1xpwA18 ARG 115 HB3 -0.56 -0.08 0.12 -0.04 1.80 1.24 1xpwA18 ARG 115 HG2 -0.30 -0.02 -0.29 -0.04 1.67 1.02 1xpwA18 ARG 115 HG3 -0.36 0.01 -0.18 -0.04 1.67 1.10 1xpwA18 ARG 115 HD2 -0.99 0.03 -0.15 -0.04 3.22 2.06 1xpwA18 ARG 115 HD3 -0.53 -0.04 -0.11 -0.04 3.22 2.51 1xpwA18 PHE 116 H -0.29 0.65 0.31 -0.55 8.34 8.45 1xpwA18 PHE 116 HA -0.20 0.14 0.81 -0.75 4.62 4.61 1xpwA18 PHE 116 HB2 -1.55 0.06 0.21 -0.04 3.15 1.83 1xpwA18 PHE 116 HB3 -0.42 -0.02 -0.01 -0.04 3.06 2.57 1xpwA18 PHE 116 HD2 -0.20 0.03 -0.10 -0.04 7.28 6.97 1xpwA18 PHE 116 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 1xpwA18 PHE 116 HZ 0.10 0.02 -0.14 -0.04 7.32 7.26 1xpwA18 ILE 117 H -0.08 0.79 0.33 -0.55 8.25 8.74 1xpwA18 ILE 117 HA 0.03 0.07 0.84 -0.75 4.18 4.38 1xpwA18 ILE 117 HB -0.01 -0.03 0.25 -0.04 1.89 2.06 1xpwA18 ILE 117 HG12 -0.07 -0.03 -0.17 -0.04 1.49 1.18 1xpwA18 ILE 117 HG13 -0.13 0.10 -0.14 -0.04 1.21 1.00 1xpwA18 ILE 117 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.69 1xpwA18 ILE 117 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1xpwA18 ILE 118 H 0.19 0.55 0.18 -0.55 8.25 8.62 1xpwA18 ILE 118 HA 0.16 0.10 0.91 -0.75 4.18 4.59 1xpwA18 ILE 118 HB 0.32 0.08 0.23 -0.04 1.89 2.48 1xpwA18 ILE 118 HG12 0.27 -0.05 -0.13 -0.04 1.49 1.53 1xpwA18 ILE 118 HG13 0.34 0.06 -0.05 -0.04 1.21 1.52 1xpwA18 ILE 118 HG23 0.27 -0.03 -0.20 -0.04 0.93 0.93 1xpwA18 ILE 118 HD13 0.45 -0.01 -0.10 -0.04 0.88 1.18 1xpwA18 VAL 119 H 0.10 0.61 0.31 -0.55 8.24 8.70 1xpwA18 VAL 119 HA 0.12 0.03 0.47 -0.75 4.13 4.00 1xpwA18 VAL 119 HB 0.03 -0.06 0.22 -0.04 2.12 2.26 1xpwA18 VAL 119 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1xpwA18 VAL 119 HG23 0.04 0.03 -0.00 -0.04 0.95 0.97 1xpwA18 SER 120 H 0.01 0.17 0.18 -0.55 8.46 8.27 1xpwA18 SER 120 HA -0.56 0.26 0.79 -0.75 4.49 4.23 1xpwA18 SER 120 HB2 -0.07 -0.14 -0.04 -0.04 3.95 3.66 1xpwA18 SER 120 HB3 -0.21 0.11 0.05 -0.04 3.93 3.84 1xpwA18 ALA 121 H -0.54 0.36 0.08 -0.55 8.40 7.75 1xpwA18 ALA 121 HA 0.07 -0.01 0.04 -0.75 4.34 3.69 1xpwA18 ALA 121 HB3 0.06 0.10 -0.26 -0.04 1.41 1.27 1xpwA18 PHE 122 H 0.39 0.48 -0.03 -0.55 8.34 8.64 1xpwA18 PHE 122 HA 0.03 0.05 0.46 -0.75 4.62 4.41 1xpwA18 PHE 122 HB2 0.37 -0.08 0.14 -0.04 3.15 3.55 1xpwA18 PHE 122 HB3 0.25 0.00 0.06 -0.04 3.06 3.34 1xpwA18 PHE 122 HD2 0.01 -0.06 0.08 -0.04 7.28 7.26 1xpwA18 PHE 122 HE2 -0.04 -0.05 0.07 -0.04 7.38 7.32 1xpwA18 PHE 122 HZ -0.04 -0.04 0.07 -0.04 7.32 7.27 1xpwA18 ASP 123 H 0.25 0.03 -0.37 -0.55 8.40 7.77 1xpwA18 ASP 123 HA 0.03 0.26 0.86 -0.75 4.63 5.02 1xpwA18 ASP 123 HB2 -0.52 -0.00 -0.07 -0.04 2.71 2.07 1xpwA18 ASP 123 HB3 -0.12 0.15 0.02 -0.04 2.70 2.71 1xpwA18 HIS 124 H 0.08 0.13 0.12 -0.55 8.41 8.20 1xpwA18 HIS 124 HA 0.06 0.15 0.46 -0.75 4.63 4.55 1xpwA18 HIS 124 HB2 -0.11 0.01 0.08 -0.04 3.26 3.21 1xpwA18 HIS 124 HB3 -0.28 -0.02 0.07 -0.04 3.20 2.93 1xpwA18 HIS 124 HD2 -1.96 -0.01 -0.17 -0.04 6.97 4.79 1xpwA18 HIS 124 HE1 -0.09 0.04 0.09 -0.04 7.75 7.74 1xpwA18 PHE 125 H 0.17 0.00 -0.16 -0.55 8.34 7.80 1xpwA18 PHE 125 HA -0.03 0.20 0.91 -0.75 4.62 4.95 1xpwA18 PHE 125 HB2 0.03 -0.06 0.06 -0.04 3.15 3.13 1xpwA18 PHE 125 HB3 -0.01 0.04 -0.09 -0.04 3.06 2.95 1xpwA18 PHE 125 HD2 -0.03 0.10 -0.04 -0.04 7.28 7.27 1xpwA18 PHE 125 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1xpwA18 PHE 125 HZ 0.06 0.00 -0.05 -0.04 7.32 7.29 1xpwA18 ALA 126 H 0.11 0.14 0.08 -0.55 8.40 8.18 1xpwA18 ALA 126 HA 0.24 0.53 1.11 -0.75 4.34 5.46 1xpwA18 ALA 126 HB3 0.28 -0.04 0.02 -0.04 1.41 1.63 1xpwA18 SER 127 H 0.20 0.70 0.27 -0.55 8.46 9.09 1xpwA18 SER 127 HA 0.08 0.20 1.05 -0.75 4.49 5.06 1xpwA18 SER 127 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 1xpwA18 SER 127 HB3 0.00 0.04 -0.15 -0.04 3.93 3.78 1xpwA18 VAL 128 H 0.24 0.87 0.28 -0.55 8.24 9.08 1xpwA18 VAL 128 HA 0.15 0.11 1.01 -0.75 4.13 4.65 1xpwA18 VAL 128 HB 0.25 -0.04 -0.14 -0.04 2.12 2.15 1xpwA18 VAL 128 HG13 0.31 0.04 -0.04 -0.04 0.97 1.24 1xpwA18 VAL 128 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.83 1xpwA18 HIS 129 H 0.17 0.69 0.21 -0.55 8.41 8.94 1xpwA18 HIS 129 HA 0.16 0.12 0.93 -0.75 4.63 5.08 1xpwA18 HIS 129 HB2 0.03 -0.04 -0.10 -0.04 3.26 3.11 1xpwA18 HIS 129 HB3 0.04 -0.05 0.09 -0.04 3.20 3.23 1xpwA18 HIS 129 HD2 0.14 0.15 0.04 -0.04 6.97 7.25 1xpwA18 HIS 129 HE1 0.03 0.05 -0.38 -0.04 7.75 7.41 1xpwA18 SER 130 H 0.06 0.23 0.21 -0.55 8.46 8.42 1xpwA18 SER 130 HA -0.11 0.09 0.69 -0.75 4.49 4.39 1xpwA18 SER 130 HB2 -0.41 0.20 -0.12 -0.04 3.95 3.57 1xpwA18 SER 130 HB3 -0.14 -0.09 -0.02 -0.04 3.93 3.64 1xpwA18 VAL 131 H -0.07 0.25 0.10 -0.55 8.24 7.98 1xpwA18 VAL 131 HA -0.01 0.14 1.08 -0.75 4.13 4.59 1xpwA18 VAL 131 HB -0.12 0.03 -0.06 -0.04 2.12 1.92 1xpwA18 VAL 131 HG13 -0.35 -0.02 -0.09 -0.04 0.97 0.47 1xpwA18 VAL 131 HG23 -0.23 0.00 0.06 -0.04 0.95 0.75 1xpwA18 SER 132 H 0.06 0.78 0.22 -0.55 8.46 8.96 1xpwA18 SER 132 HA 0.09 0.05 0.48 -0.75 4.49 4.36 1xpwA18 SER 132 HB2 0.07 -0.01 0.15 -0.04 3.95 4.12 1xpwA18 SER 132 HB3 0.07 -0.05 -0.05 -0.04 3.93 3.85 1xpwA18 ALA 133 H 0.17 0.07 0.11 -0.55 8.40 8.20 1xpwA18 ALA 133 HA 0.18 0.21 1.04 -0.75 4.34 5.01 1xpwA18 ALA 133 HB3 0.29 0.02 -0.05 -0.04 1.41 1.62 1xpwA18 GLU 134 H 0.11 0.70 0.38 -0.55 8.60 9.25 1xpwA18 GLU 134 HA 0.05 0.29 0.80 -0.75 4.29 4.68 1xpwA18 GLU 134 HB2 0.07 0.04 0.15 -0.04 2.09 2.32 1xpwA18 GLU 134 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.98 1xpwA18 GLU 134 HG2 0.05 0.04 -0.25 -0.04 2.34 2.15 1xpwA18 GLU 134 HG3 0.07 -0.07 -0.21 -0.04 2.34 2.09 1xpwA18 GLY 135 H 0.02 0.29 0.38 -0.55 8.43 8.57 1xpwA18 GLY 135 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 1xpwA18 GLY 135 HA3 -0.02 0.37 0.78 -0.51 4.01 4.63 1xpwA18 THR 136 H -0.04 0.39 0.36 -0.55 8.28 8.43 1xpwA18 THR 136 HA -0.02 0.16 0.95 -0.75 4.39 4.73 1xpwA18 THR 136 HB -0.02 0.03 -0.01 -0.04 4.32 4.28 1xpwA18 THR 136 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 1xpwA18 VAL 137 H -0.02 0.15 0.14 -0.55 8.24 7.96 1xpwA18 VAL 137 HA -0.04 -0.01 0.52 -0.75 4.13 3.85 1xpwA18 VAL 137 HB -0.00 0.04 0.05 -0.04 2.12 2.16 1xpwA18 VAL 137 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1xpwA18 VAL 137 HG23 0.01 0.01 -0.27 -0.04 0.95 0.65 1xpwA18 VAL 138 H -0.01 0.53 0.46 -0.55 8.24 8.67 1xpwA18 VAL 138 HA -0.02 0.13 0.80 -0.75 4.13 4.29 1xpwA18 VAL 138 HB 0.03 0.02 0.03 -0.04 2.12 2.17 1xpwA18 VAL 138 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1xpwA18 VAL 138 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.71 1xpwA18 SER 139 H 0.04 0.54 0.25 -0.55 8.46 8.74 1xpwA18 SER 139 HA -0.00 0.12 0.67 -0.75 4.49 4.52 1xpwA18 SER 139 HB2 -0.06 0.08 -0.20 -0.04 3.95 3.74 1xpwA18 SER 139 HB3 -0.07 -0.08 0.05 -0.04 3.93 3.79 1xpwA18 ASN 140 H 0.01 0.18 0.09 -0.55 8.53 8.27 1xpwA18 ASN 140 HA 0.05 0.09 0.67 -0.75 4.76 4.83 1xpwA18 ASN 140 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 1xpwA18 ASN 140 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1xpwA18 ASN 140 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.94 1xpwA18 ASN 140 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 1xpwA18 LEU 141 H 0.09 0.25 0.25 -0.55 8.37 8.41 1xpwA18 LEU 141 HA 0.05 0.02 0.61 -0.75 4.35 4.26 1xpwA18 LEU 141 HB2 0.08 -0.09 0.24 -0.04 1.64 1.82 1xpwA18 LEU 141 HB3 0.06 0.39 0.44 -0.04 1.64 2.49 1xpwA18 LEU 141 HG 0.03 -0.08 0.05 -0.04 1.64 1.60 1xpwA18 LEU 141 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1xpwA18 LEU 141 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 1xpwA18 SER 142 H 0.03 0.35 0.22 -0.55 8.46 8.51 1xpwA18 SER 142 HA 0.05 0.23 0.81 -0.75 4.49 4.83 1xpwA18 SER 142 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 1xpwA18 SER 142 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 1xpwA18 SER 143 H 0.03 0.01 -0.36 -0.55 8.46 7.59 1xpwA18 SER 143 HA 0.01 0.16 0.39 -0.75 4.49 4.30 1xpwA18 SER 143 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1xpwA18 SER 143 HB3 0.01 0.03 0.05 -0.04 3.93 3.97