============================================================================= 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 11.347 12.194 -10.472 -99.200 -91.000 PHE 38 1.000 8.224 13.078 -7.012 -99.200 -91.000 TRP 39 1.040 5.530 8.483 -14.351 -99.200 -91.000 TRP6 39 1.020 3.176 8.444 -14.545 -99.200 -91.000 PHE 45 1.000 -4.828 14.280 -16.598 -99.200 -91.000 PHE 49 1.000 0.089 3.353 -13.241 -99.200 -91.000 PHE 53 1.000 0.714 -8.421 -9.469 -99.200 -91.000 HIS 54 0.900 6.946 -10.879 -15.781 -99.200 -91.000 HIS 56 0.900 -1.339 -18.117 -11.991 -99.200 -91.000 TYR 67 0.840 0.265 14.720 -1.371 -99.200 -91.000 PHE 68 1.000 -1.646 17.807 -6.822 -99.200 -91.000 PHE 85 1.000 -7.334 -4.191 -21.044 -99.200 -91.000 TRP 88 1.040 -11.046 -6.038 -7.860 -99.200 -91.000 TRP6 88 1.020 -8.808 -5.847 -7.141 -99.200 -91.000 HIS 95 0.900 -5.718 19.629 -3.227 -99.200 -91.000 HIS 108 0.900 -10.761 -10.016 0.473 -99.200 -91.000 TYR 113 0.840 0.176 -9.109 -17.721 -99.200 -91.000 PHE 116 1.000 -3.324 0.375 -9.705 -99.200 -91.000 PHE 122 1.000 -9.502 16.704 -6.811 -99.200 -91.000 HIS 124 0.900 -4.141 20.720 -16.698 -99.200 -91.000 PHE 125 1.000 2.928 18.717 -14.687 -99.200 -91.000 HIS 129 0.900 5.832 10.236 -3.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpwA2 MET 1 H 0.01 0.00 0.03 -0.55 8.47 7.97 1xpwA2 MET 1 HA 0.02 -0.13 0.20 -0.75 4.52 3.86 1xpwA2 MET 1 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1xpwA2 MET 1 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 1xpwA2 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 1xpwA2 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.55 1xpwA2 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1xpwA2 ARG 2 H 0.02 -0.01 0.09 -0.55 8.46 8.00 1xpwA2 ARG 2 HA 0.03 0.14 0.25 -0.75 4.34 4.01 1xpwA2 ARG 2 HB2 0.05 -0.04 0.13 -0.04 1.90 2.00 1xpwA2 ARG 2 HB3 0.04 0.19 -0.04 -0.04 1.80 1.95 1xpwA2 ARG 2 HG2 0.03 0.02 -0.30 -0.04 1.67 1.38 1xpwA2 ARG 2 HG3 0.03 -0.02 -0.22 -0.04 1.67 1.42 1xpwA2 ARG 2 HD2 0.04 -0.00 -0.09 -0.04 3.22 3.12 1xpwA2 ARG 2 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 1xpwA2 LYS 3 H 0.02 0.02 0.06 -0.55 8.42 7.96 1xpwA2 LYS 3 HA 0.03 0.08 0.83 -0.75 4.32 4.51 1xpwA2 LYS 3 HB2 0.03 0.00 0.08 -0.04 1.87 1.94 1xpwA2 LYS 3 HB3 0.03 0.11 -0.15 -0.04 1.79 1.74 1xpwA2 LYS 3 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 1xpwA2 LYS 3 HG3 0.02 0.01 0.13 -0.04 1.46 1.58 1xpwA2 LYS 3 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1xpwA2 LYS 3 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1xpwA2 LYS 3 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1xpwA2 LYS 3 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1xpwA2 ILE 4 H 0.03 0.35 0.15 -0.55 8.25 8.23 1xpwA2 ILE 4 HA 0.03 0.19 0.94 -0.75 4.18 4.59 1xpwA2 ILE 4 HB 0.02 0.01 0.06 -0.04 1.89 1.94 1xpwA2 ILE 4 HG12 0.04 0.05 -0.40 -0.04 1.49 1.13 1xpwA2 ILE 4 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 1xpwA2 ILE 4 HG23 0.02 0.08 -0.02 -0.04 0.93 0.97 1xpwA2 ILE 4 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1xpwA2 ASP 5 H 0.04 0.19 0.06 -0.55 8.40 8.14 1xpwA2 ASP 5 HA 0.07 0.06 0.37 -0.75 4.63 4.37 1xpwA2 ASP 5 HB2 0.05 0.04 0.19 -0.04 2.71 2.94 1xpwA2 ASP 5 HB3 0.06 -0.06 0.04 -0.04 2.70 2.70 1xpwA2 LEU 6 H 0.10 0.95 0.45 -0.55 8.37 9.32 1xpwA2 LEU 6 HA 0.11 0.11 0.31 -0.75 4.35 4.12 1xpwA2 LEU 6 HB2 0.13 0.03 0.06 -0.04 1.64 1.82 1xpwA2 LEU 6 HB3 0.05 -0.01 0.01 -0.04 1.64 1.64 1xpwA2 LEU 6 HG 0.04 0.28 -0.06 -0.04 1.64 1.86 1xpwA2 LEU 6 HD13 -0.06 -0.05 -0.38 -0.04 0.93 0.40 1xpwA2 LEU 6 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 1xpwA2 CYS 7 H 0.15 -0.09 -0.20 -0.55 8.50 7.81 1xpwA2 CYS 7 HA 0.10 0.24 0.59 -0.75 4.58 4.76 1xpwA2 CYS 7 HB2 0.10 -0.02 0.18 -0.04 2.97 3.19 1xpwA2 CYS 7 HB3 0.05 0.08 0.06 -0.04 2.97 3.12 1xpwA2 LEU 8 H 0.09 0.17 -0.39 -0.55 8.37 7.69 1xpwA2 LEU 8 HA 0.03 0.05 0.36 -0.75 4.35 4.03 1xpwA2 LEU 8 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1xpwA2 LEU 8 HB3 0.03 -0.12 0.03 -0.04 1.64 1.55 1xpwA2 LEU 8 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 1xpwA2 LEU 8 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1xpwA2 LEU 8 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1xpwA2 SER 9 H 0.01 0.12 0.16 -0.55 8.46 8.21 1xpwA2 SER 9 HA 0.02 0.46 0.56 -0.75 4.49 4.77 1xpwA2 SER 9 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1xpwA2 SER 9 HB3 0.00 0.03 0.12 -0.04 3.93 4.05 1xpwA2 SER 10 H 0.02 -0.01 -0.39 -0.55 8.46 7.54 1xpwA2 SER 10 HA 0.02 0.16 0.48 -0.75 4.49 4.39 1xpwA2 SER 10 HB2 0.02 -0.00 -0.05 -0.04 3.95 3.88 1xpwA2 SER 10 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1xpwA2 GLU 11 H 0.04 0.22 -0.48 -0.55 8.60 7.83 1xpwA2 GLU 11 HA 0.04 0.10 0.55 -0.75 4.29 4.22 1xpwA2 GLU 11 HB2 0.08 0.13 0.05 -0.04 2.09 2.30 1xpwA2 GLU 11 HB3 0.09 0.04 0.00 -0.04 1.99 2.08 1xpwA2 GLU 11 HG2 0.05 -0.08 -0.06 -0.04 2.34 2.21 1xpwA2 GLU 11 HG3 0.07 0.04 -0.03 -0.04 2.34 2.38 1xpwA2 GLY 12 H 0.04 0.12 -0.71 -0.55 8.43 7.34 1xpwA2 GLY 12 HA2 0.03 0.02 0.19 -0.51 4.01 3.74 1xpwA2 GLY 12 HA3 0.05 0.14 0.69 -0.51 4.01 4.39 1xpwA2 SER 13 H 0.06 0.13 -0.13 -0.55 8.46 7.97 1xpwA2 SER 13 HA 0.03 0.35 0.75 -0.75 4.49 4.86 1xpwA2 SER 13 HB2 0.01 -0.02 -0.38 -0.04 3.95 3.53 1xpwA2 SER 13 HB3 -0.18 -0.07 -0.21 -0.04 3.93 3.43 1xpwA2 GLU 14 H -0.05 0.56 0.29 -0.55 8.60 8.86 1xpwA2 GLU 14 HA -0.01 0.11 0.90 -0.75 4.29 4.54 1xpwA2 GLU 14 HB2 0.11 -0.00 0.02 -0.04 2.09 2.18 1xpwA2 GLU 14 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 1xpwA2 GLU 14 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 1xpwA2 GLU 14 HG3 0.15 0.18 -0.27 -0.04 2.34 2.36 1xpwA2 VAL 15 H -0.03 0.10 0.18 -0.55 8.24 7.94 1xpwA2 VAL 15 HA -0.04 0.24 1.01 -0.75 4.13 4.58 1xpwA2 VAL 15 HB -0.07 0.03 -0.07 -0.04 2.12 1.98 1xpwA2 VAL 15 HG13 -0.08 0.03 -0.08 -0.04 0.97 0.79 1xpwA2 VAL 15 HG23 -0.08 -0.02 -0.08 -0.04 0.95 0.72 1xpwA2 ILE 16 H 0.01 0.91 0.35 -0.55 8.25 8.97 1xpwA2 ILE 16 HA 0.01 0.06 0.76 -0.75 4.18 4.25 1xpwA2 ILE 16 HB 0.05 0.05 -0.12 -0.04 1.89 1.83 1xpwA2 ILE 16 HG12 0.04 0.01 -0.23 -0.04 1.49 1.27 1xpwA2 ILE 16 HG13 0.04 -0.03 0.06 -0.04 1.21 1.23 1xpwA2 ILE 16 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 1xpwA2 ILE 16 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.87 1xpwA2 LEU 17 H 0.01 0.12 0.07 -0.55 8.37 8.02 1xpwA2 LEU 17 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1xpwA2 LEU 17 HB2 0.03 -0.04 -0.26 -0.04 1.64 1.32 1xpwA2 LEU 17 HB3 0.02 0.09 0.27 -0.04 1.64 1.98 1xpwA2 LEU 17 HG 0.02 -0.00 -0.02 -0.04 1.64 1.60 1xpwA2 LEU 17 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1xpwA2 LEU 17 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 1xpwA2 ALA 18 H -0.01 0.12 0.10 -0.55 8.40 8.06 1xpwA2 ALA 18 HA -0.01 0.38 1.05 -0.75 4.34 5.00 1xpwA2 ALA 18 HB3 -0.22 0.00 0.02 -0.04 1.41 1.18 1xpwA2 THR 19 H 0.07 0.38 0.22 -0.55 8.28 8.41 1xpwA2 THR 19 HA 0.06 0.05 0.41 -0.75 4.39 4.16 1xpwA2 THR 19 HB 0.18 -0.10 0.25 -0.04 4.32 4.61 1xpwA2 THR 19 HG23 0.06 0.06 -0.04 -0.04 1.22 1.26 1xpwA2 SER 20 H 0.33 0.08 0.01 -0.55 8.46 8.34 1xpwA2 SER 20 HA 0.14 0.25 0.99 -0.75 4.49 5.11 1xpwA2 SER 20 HB2 0.10 0.01 0.03 -0.04 3.95 4.05 1xpwA2 SER 20 HB3 0.37 -0.00 0.13 -0.04 3.93 4.38 1xpwA2 SER 21 H 0.15 0.25 0.17 -0.55 8.46 8.48 1xpwA2 SER 21 HA 0.36 0.12 0.80 -0.75 4.49 5.00 1xpwA2 SER 21 HB2 0.08 0.00 0.04 -0.04 3.95 4.03 1xpwA2 SER 21 HB3 0.08 -0.00 0.06 -0.04 3.93 4.03 1xpwA2 ASP 22 H 0.23 0.31 0.16 -0.55 8.40 8.55 1xpwA2 ASP 22 HA 0.07 0.20 0.93 -0.75 4.63 5.08 1xpwA2 ASP 22 HB2 0.05 0.07 -0.03 -0.04 2.71 2.76 1xpwA2 ASP 22 HB3 0.13 0.22 0.03 -0.04 2.70 3.03 1xpwA2 GLU 23 H 0.04 0.16 0.14 -0.55 8.60 8.40 1xpwA2 GLU 23 HA 0.02 0.14 0.48 -0.75 4.29 4.18 1xpwA2 GLU 23 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1xpwA2 GLU 23 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 1xpwA2 GLU 23 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1xpwA2 GLU 23 HG3 0.03 -0.03 0.07 -0.04 2.34 2.36 1xpwA2 LYS 24 H 0.05 -0.01 -0.04 -0.55 8.42 7.85 1xpwA2 LYS 24 HA -0.03 0.16 0.52 -0.75 4.32 4.22 1xpwA2 LYS 24 HB2 0.13 -0.03 0.03 -0.04 1.87 1.96 1xpwA2 LYS 24 HB3 0.05 0.06 0.04 -0.04 1.79 1.90 1xpwA2 LYS 24 HG2 0.01 0.05 -0.01 -0.04 1.46 1.48 1xpwA2 LYS 24 HG3 0.03 -0.11 0.04 -0.04 1.46 1.39 1xpwA2 LYS 24 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1xpwA2 LYS 24 HD3 0.04 0.04 -0.00 -0.04 1.68 1.71 1xpwA2 LYS 24 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1xpwA2 LYS 24 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1xpwA2 HIS 25 H 0.12 -0.13 -0.34 -0.55 8.41 7.51 1xpwA2 HIS 25 HA -0.05 0.28 0.83 -0.75 4.63 4.94 1xpwA2 HIS 25 HB2 -0.06 -0.15 0.13 -0.04 3.26 3.14 1xpwA2 HIS 25 HB3 -0.05 0.10 0.21 -0.04 3.20 3.42 1xpwA2 HIS 25 HD2 -0.11 -0.17 -0.31 -0.04 6.97 6.34 1xpwA2 HIS 25 HE1 -1.05 -0.02 0.02 -0.04 7.75 6.65 1xpwA2 PRO 26 HA 0.13 0.06 0.70 -0.51 4.44 4.81 1xpwA2 PRO 26 HB2 -0.01 -0.17 0.06 -0.04 2.28 2.12 1xpwA2 PRO 26 HB3 0.02 0.15 0.14 -0.04 2.02 2.29 1xpwA2 PRO 26 HG2 -0.03 -0.11 0.02 -0.04 2.03 1.87 1xpwA2 PRO 26 HG3 -0.02 0.11 0.03 -0.04 2.03 2.10 1xpwA2 PRO 26 HD2 -0.08 0.15 0.02 -0.04 3.68 3.73 1xpwA2 PRO 26 HD3 -0.02 0.28 -0.42 -0.04 3.65 3.45 1xpwA2 PRO 27 HA -0.62 0.12 0.33 -0.51 4.44 3.76 1xpwA2 PRO 27 HB2 -0.32 0.02 -0.04 -0.04 2.28 1.90 1xpwA2 PRO 27 HB3 -0.89 0.05 0.12 -0.04 2.02 1.26 1xpwA2 PRO 27 HG2 -0.16 0.04 0.08 -0.04 2.03 1.95 1xpwA2 PRO 27 HG3 -0.26 0.26 0.25 -0.04 2.03 2.23 1xpwA2 PRO 27 HD2 -0.05 0.11 0.21 -0.04 3.68 3.91 1xpwA2 PRO 27 HD3 0.08 0.05 0.39 -0.04 3.65 4.13 1xpwA2 GLU 28 H -0.08 0.11 -0.61 -0.55 8.60 7.48 1xpwA2 GLU 28 HA -0.09 0.10 0.56 -0.75 4.29 4.10 1xpwA2 GLU 28 HB2 -0.04 0.06 -0.01 -0.04 2.09 2.06 1xpwA2 GLU 28 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 1xpwA2 GLU 28 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 1xpwA2 GLU 28 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.20 1xpwA2 ASN 29 H -0.05 0.53 -0.36 -0.55 8.53 8.10 1xpwA2 ASN 29 HA -0.03 0.06 0.47 -0.75 4.76 4.50 1xpwA2 ASN 29 HB2 0.01 0.20 -0.06 -0.04 2.88 2.99 1xpwA2 ASN 29 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.70 1xpwA2 ASN 29 HD21 -0.05 -0.01 -0.12 -0.04 7.03 6.82 1xpwA2 ASN 29 HD22 -0.07 0.01 -0.05 -0.04 7.74 7.59 1xpwA2 ILE 30 H -0.10 0.21 -0.61 -0.55 8.25 7.20 1xpwA2 ILE 30 HA 0.00 0.30 0.40 -0.75 4.18 4.12 1xpwA2 ILE 30 HB -0.23 0.06 -0.01 -0.04 1.89 1.66 1xpwA2 ILE 30 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.31 1xpwA2 ILE 30 HG13 -0.31 -0.05 0.01 -0.04 1.21 0.82 1xpwA2 ILE 30 HG23 -0.21 -0.04 -0.14 -0.04 0.93 0.51 1xpwA2 ILE 30 HD13 -1.24 -0.02 -0.02 -0.04 0.88 -0.44 1xpwA2 ILE 31 H -0.05 0.12 -0.49 -0.55 8.25 7.28 1xpwA2 ILE 31 HA 0.00 0.17 0.87 -0.75 4.18 4.47 1xpwA2 ILE 31 HB -0.02 -0.14 0.24 -0.04 1.89 1.93 1xpwA2 ILE 31 HG12 -0.02 0.08 -0.10 -0.04 1.49 1.41 1xpwA2 ILE 31 HG13 -0.06 -0.08 -0.17 -0.04 1.21 0.87 1xpwA2 ILE 31 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1xpwA2 ILE 31 HD13 -0.04 0.07 -0.05 -0.04 0.88 0.82 1xpwA2 ASP 32 H -0.01 0.18 0.14 -0.55 8.40 8.16 1xpwA2 ASP 32 HA -0.01 0.05 0.43 -0.75 4.63 4.34 1xpwA2 ASP 32 HB2 -0.02 0.02 -0.08 -0.04 2.71 2.58 1xpwA2 ASP 32 HB3 0.00 0.20 0.05 -0.04 2.70 2.91 1xpwA2 GLY 33 H 0.02 0.93 -0.16 -0.55 8.43 8.67 1xpwA2 GLY 33 HA2 0.02 -0.05 0.27 -0.51 4.01 3.73 1xpwA2 GLY 33 HA3 0.01 0.18 0.86 -0.51 4.01 4.56 1xpwA2 ASN 34 H 0.02 0.18 -0.04 -0.55 8.53 8.15 1xpwA2 ASN 34 HA 0.04 0.23 0.93 -0.75 4.76 5.21 1xpwA2 ASN 34 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 1xpwA2 ASN 34 HB3 0.04 -0.08 0.03 -0.04 2.79 2.73 1xpwA2 ASN 34 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 1xpwA2 ASN 34 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1xpwA2 PRO 35 HA 0.12 0.20 0.28 -0.51 4.44 4.53 1xpwA2 PRO 35 HB2 0.06 0.02 -0.06 -0.04 2.28 2.26 1xpwA2 PRO 35 HB3 0.06 0.02 0.05 -0.04 2.02 2.10 1xpwA2 PRO 35 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 1xpwA2 PRO 35 HG3 0.04 0.03 -0.04 -0.04 2.03 2.02 1xpwA2 PRO 35 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 1xpwA2 PRO 35 HD3 0.04 0.28 0.10 -0.04 3.65 4.03 1xpwA2 GLU 36 H 0.10 -0.03 -0.64 -0.55 8.60 7.49 1xpwA2 GLU 36 HA 0.24 0.06 0.40 -0.75 4.29 4.24 1xpwA2 GLU 36 HB2 0.08 0.01 -0.06 -0.04 2.09 2.08 1xpwA2 GLU 36 HB3 0.12 -0.00 0.04 -0.04 1.99 2.11 1xpwA2 GLU 36 HG2 0.08 0.02 -0.03 -0.04 2.34 2.36 1xpwA2 GLU 36 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.29 1xpwA2 THR 37 H 0.12 0.28 -0.36 -0.55 8.28 7.77 1xpwA2 THR 37 HA -0.02 0.04 0.58 -0.75 4.39 4.24 1xpwA2 THR 37 HB 0.00 0.33 0.03 -0.04 4.32 4.64 1xpwA2 THR 37 HG23 -0.14 -0.04 0.08 -0.04 1.22 1.07 1xpwA2 PHE 38 H -0.28 0.13 0.19 -0.55 8.34 7.83 1xpwA2 PHE 38 HA -0.04 0.41 0.71 -0.75 4.62 4.94 1xpwA2 PHE 38 HB2 -0.19 -0.07 -0.22 -0.04 3.15 2.64 1xpwA2 PHE 38 HB3 -0.94 0.10 -0.27 -0.04 3.06 1.91 1xpwA2 PHE 38 HD2 -0.23 0.08 -0.38 -0.04 7.28 6.72 1xpwA2 PHE 38 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.08 1xpwA2 PHE 38 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.08 1xpwA2 TRP 39 H 0.33 0.75 0.30 -0.55 7.97 8.81 1xpwA2 TRP 39 HA 0.03 0.15 0.78 -0.75 4.62 4.83 1xpwA2 TRP 39 HB2 -0.05 0.06 -0.21 -0.04 3.23 2.98 1xpwA2 TRP 39 HB3 -0.10 0.01 0.01 -0.04 3.23 3.10 1xpwA2 TRP 39 HD1 -0.03 0.17 -0.15 -0.04 7.22 7.17 1xpwA2 TRP 39 HE1 -0.04 0.08 -0.17 -0.04 10.20 10.03 1xpwA2 TRP 39 HE3 -0.17 -0.03 -0.15 -0.04 7.59 7.20 1xpwA2 TRP 39 HZ2 -0.07 -0.13 0.03 -0.04 7.44 7.23 1xpwA2 TRP 39 HZ3 -0.10 -0.02 -0.07 -0.04 7.13 6.89 1xpwA2 TRP 39 HH2 -0.06 -0.05 -0.01 -0.04 7.19 7.03 1xpwA2 THR 40 H -0.86 0.26 0.13 -0.55 8.28 7.26 1xpwA2 THR 40 HA -0.70 0.49 0.92 -0.75 4.39 4.34 1xpwA2 THR 40 HB -0.08 -0.01 -0.28 -0.04 4.32 3.92 1xpwA2 THR 40 HG23 -0.13 -0.00 -0.14 -0.04 1.22 0.91 1xpwA2 THR 41 H -0.77 0.19 0.23 -0.55 8.28 7.38 1xpwA2 THR 41 HA -0.59 0.13 0.71 -0.75 4.39 3.89 1xpwA2 THR 41 HB -0.33 0.06 0.15 -0.04 4.32 4.15 1xpwA2 THR 41 HG23 -0.57 -0.02 0.08 -0.04 1.22 0.67 1xpwA2 THR 42 H -0.22 0.17 0.12 -0.55 8.28 7.81 1xpwA2 THR 42 HA -0.32 0.17 0.54 -0.75 4.39 4.02 1xpwA2 THR 42 HB -0.08 0.05 0.20 -0.04 4.32 4.44 1xpwA2 THR 42 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1xpwA2 GLY 43 H -0.55 0.21 -0.76 -0.55 8.43 6.79 1xpwA2 GLY 43 HA2 -0.14 0.24 0.28 -0.51 4.01 3.87 1xpwA2 GLY 43 HA3 -0.21 0.10 0.58 -0.51 4.01 3.97 1xpwA2 MET 44 H -0.24 -0.07 -0.20 -0.55 8.47 7.41 1xpwA2 MET 44 HA 0.05 0.22 0.91 -0.75 4.52 4.95 1xpwA2 MET 44 HB2 -0.05 -0.15 0.06 -0.04 2.15 1.97 1xpwA2 MET 44 HB3 0.00 0.11 -0.04 -0.04 2.03 2.06 1xpwA2 MET 44 HG2 -0.01 0.09 -0.13 -0.04 2.63 2.55 1xpwA2 MET 44 HG3 -0.06 -0.04 -0.38 -0.04 2.56 2.04 1xpwA2 MET 44 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 1xpwA2 PHE 45 H 0.26 0.22 0.10 -0.55 8.34 8.36 1xpwA2 PHE 45 HA 0.02 0.07 0.78 -0.75 4.62 4.73 1xpwA2 PHE 45 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 1xpwA2 PHE 45 HB3 -0.02 0.17 0.07 -0.04 3.06 3.25 1xpwA2 PHE 45 HD2 -0.04 0.11 -0.29 -0.04 7.28 7.03 1xpwA2 PHE 45 HE2 -0.09 -0.07 -0.16 -0.04 7.38 7.01 1xpwA2 PHE 45 HZ -0.14 0.14 -0.12 -0.04 7.32 7.15 1xpwA2 PRO 46 HA 0.19 0.16 0.43 -0.51 4.44 4.70 1xpwA2 PRO 46 HB2 0.05 -0.03 -0.18 -0.04 2.28 2.08 1xpwA2 PRO 46 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 1xpwA2 PRO 46 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.01 1xpwA2 PRO 46 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 1xpwA2 PRO 46 HD2 0.05 0.02 0.15 -0.04 3.68 3.86 1xpwA2 PRO 46 HD3 0.07 0.16 0.44 -0.04 3.65 4.27 1xpwA2 GLN 47 H 0.06 0.66 0.25 -0.55 8.47 8.89 1xpwA2 GLN 47 HA 0.13 0.17 1.04 -0.75 4.36 4.94 1xpwA2 GLN 47 HB2 0.21 -0.09 0.26 -0.04 2.15 2.49 1xpwA2 GLN 47 HB3 0.45 0.01 0.04 -0.04 2.02 2.48 1xpwA2 GLN 47 HG2 0.13 -0.06 0.04 -0.04 2.40 2.47 1xpwA2 GLN 47 HG3 0.01 0.14 0.03 -0.04 2.39 2.53 1xpwA2 GLN 47 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 1xpwA2 GLN 47 HE22 -0.35 -0.00 -0.17 -0.04 7.69 7.13 1xpwA2 GLU 48 H 0.11 0.19 0.17 -0.55 8.60 8.53 1xpwA2 GLU 48 HA -0.05 0.39 1.16 -0.75 4.29 5.03 1xpwA2 GLU 48 HB2 -0.08 0.04 -0.03 -0.04 2.09 1.98 1xpwA2 GLU 48 HB3 -0.03 -0.03 -0.10 -0.04 1.99 1.79 1xpwA2 GLU 48 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 1xpwA2 GLU 48 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 1xpwA2 PHE 49 H -0.34 0.59 0.30 -0.55 8.34 8.34 1xpwA2 PHE 49 HA -0.08 0.63 0.77 -0.75 4.62 5.19 1xpwA2 PHE 49 HB2 -0.19 0.02 0.03 -0.04 3.15 2.96 1xpwA2 PHE 49 HB3 -0.27 -0.06 0.09 -0.04 3.06 2.78 1xpwA2 PHE 49 HD2 -0.10 -0.03 -0.28 -0.04 7.28 6.83 1xpwA2 PHE 49 HE2 -0.08 -0.03 -0.10 -0.04 7.38 7.13 1xpwA2 PHE 49 HZ -0.19 -0.03 -0.09 -0.04 7.32 6.96 1xpwA2 ILE 50 H 0.07 0.60 0.33 -0.55 8.25 8.70 1xpwA2 ILE 50 HA -0.00 0.35 1.18 -0.75 4.18 4.96 1xpwA2 ILE 50 HB 0.07 0.19 0.20 -0.04 1.89 2.30 1xpwA2 ILE 50 HG12 -0.04 -0.06 -0.14 -0.04 1.49 1.21 1xpwA2 ILE 50 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 1xpwA2 ILE 50 HG23 0.19 -0.03 -0.24 -0.04 0.93 0.80 1xpwA2 ILE 50 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1xpwA2 ILE 51 H 0.00 0.65 0.39 -0.55 8.25 8.74 1xpwA2 ILE 51 HA -0.09 0.22 1.10 -0.75 4.18 4.66 1xpwA2 ILE 51 HB -0.23 -0.10 0.10 -0.04 1.89 1.62 1xpwA2 ILE 51 HG12 0.07 0.02 -0.21 -0.04 1.49 1.33 1xpwA2 ILE 51 HG13 0.18 0.02 -0.16 -0.04 1.21 1.21 1xpwA2 ILE 51 HG23 -0.25 0.01 -0.27 -0.04 0.93 0.38 1xpwA2 ILE 51 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.86 1xpwA2 CYS 52 H -0.24 0.77 0.29 -0.55 8.50 8.77 1xpwA2 CYS 52 HA -0.79 0.18 1.00 -0.75 4.58 4.21 1xpwA2 CYS 52 HB2 -0.37 -0.03 0.01 -0.04 2.97 2.54 1xpwA2 CYS 52 HB3 -0.49 0.03 0.16 -0.04 2.97 2.64 1xpwA2 PHE 53 H -0.39 0.65 0.34 -0.55 8.34 8.38 1xpwA2 PHE 53 HA -0.08 0.09 0.46 -0.75 4.62 4.34 1xpwA2 PHE 53 HB2 -0.16 0.12 0.23 -0.04 3.15 3.29 1xpwA2 PHE 53 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.94 1xpwA2 PHE 53 HD2 -0.08 0.11 -0.20 -0.04 7.28 7.07 1xpwA2 PHE 53 HE2 0.00 -0.10 -0.40 -0.04 7.38 6.84 1xpwA2 PHE 53 HZ 0.07 -0.07 -0.19 -0.04 7.32 7.08 1xpwA2 HIS 54 H -0.32 0.12 -0.05 -0.55 8.41 7.60 1xpwA2 HIS 54 HA -0.06 -0.02 0.30 -0.75 4.63 4.10 1xpwA2 HIS 54 HB2 0.00 0.34 0.14 -0.04 3.26 3.70 1xpwA2 HIS 54 HB3 0.00 0.02 0.22 -0.04 3.20 3.40 1xpwA2 HIS 54 HD2 -0.04 0.47 0.05 -0.04 6.97 7.41 1xpwA2 HIS 54 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 1xpwA2 LYS 55 H 0.09 0.00 -0.54 -0.55 8.42 7.41 1xpwA2 LYS 55 HA 0.11 0.14 0.91 -0.75 4.32 4.72 1xpwA2 LYS 55 HB2 0.07 -0.03 -0.15 -0.04 1.87 1.71 1xpwA2 LYS 55 HB3 0.06 0.23 0.23 -0.04 1.79 2.28 1xpwA2 LYS 55 HG2 0.08 -0.16 -0.29 -0.04 1.46 1.05 1xpwA2 LYS 55 HG3 0.13 0.39 -0.35 -0.04 1.46 1.59 1xpwA2 LYS 55 HD2 0.05 -0.20 0.03 -0.04 1.69 1.53 1xpwA2 LYS 55 HD3 0.06 0.09 -0.07 -0.04 1.68 1.72 1xpwA2 LYS 55 HE2 0.12 0.18 -0.08 -0.04 2.99 3.17 1xpwA2 LYS 55 HE3 0.06 -0.14 -0.11 -0.04 2.99 2.76 1xpwA2 HIS 56 H 0.15 0.56 0.30 -0.55 8.41 8.87 1xpwA2 HIS 56 HA -0.06 0.23 0.99 -0.75 4.63 5.04 1xpwA2 HIS 56 HB2 -0.02 -0.06 0.28 -0.04 3.26 3.42 1xpwA2 HIS 56 HB3 -0.04 -0.00 0.07 -0.04 3.20 3.18 1xpwA2 HIS 56 HD2 0.01 0.00 -0.11 -0.04 6.97 6.83 1xpwA2 HIS 56 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1xpwA2 VAL 57 H -0.21 0.43 0.19 -0.55 8.24 8.11 1xpwA2 VAL 57 HA -0.09 -0.03 1.07 -0.75 4.13 4.33 1xpwA2 VAL 57 HB -0.25 0.02 -0.14 -0.04 2.12 1.71 1xpwA2 VAL 57 HG13 -0.15 -0.01 -0.26 -0.04 0.97 0.52 1xpwA2 VAL 57 HG23 -0.95 0.04 -0.06 -0.04 0.95 -0.06 1xpwA2 ARG 58 H -0.07 0.64 0.29 -0.55 8.46 8.77 1xpwA2 ARG 58 HA -0.08 0.11 0.97 -0.75 4.34 4.59 1xpwA2 ARG 58 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 1xpwA2 ARG 58 HB3 -0.01 0.13 0.25 -0.04 1.80 2.13 1xpwA2 ARG 58 HG2 0.04 0.03 -0.38 -0.04 1.67 1.32 1xpwA2 ARG 58 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.55 1xpwA2 ARG 58 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1xpwA2 ARG 58 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1xpwA2 ILE 59 H -0.06 0.61 0.28 -0.55 8.25 8.52 1xpwA2 ILE 59 HA 0.03 0.05 0.70 -0.75 4.18 4.20 1xpwA2 ILE 59 HB 0.06 0.19 0.23 -0.04 1.89 2.34 1xpwA2 ILE 59 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.23 1xpwA2 ILE 59 HG13 -0.17 -0.02 -0.13 -0.04 1.21 0.84 1xpwA2 ILE 59 HG23 0.30 0.06 -0.10 -0.04 0.93 1.15 1xpwA2 ILE 59 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.78 1xpwA2 GLU 60 H 0.07 0.61 0.66 -0.55 8.60 9.40 1xpwA2 GLU 60 HA 0.11 0.09 0.86 -0.75 4.29 4.60 1xpwA2 GLU 60 HB2 0.11 -0.07 0.05 -0.04 2.09 2.14 1xpwA2 GLU 60 HB3 0.06 0.12 0.09 -0.04 1.99 2.22 1xpwA2 GLU 60 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 1xpwA2 GLU 60 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 1xpwA2 ARG 61 H 0.08 0.39 0.43 -0.55 8.46 8.80 1xpwA2 ARG 61 HA -0.02 0.14 0.93 -0.75 4.34 4.64 1xpwA2 ARG 61 HB2 0.01 0.05 -0.49 -0.04 1.90 1.43 1xpwA2 ARG 61 HB3 0.03 -0.13 -0.08 -0.04 1.80 1.58 1xpwA2 ARG 61 HG2 0.01 -0.06 -0.23 -0.04 1.67 1.34 1xpwA2 ARG 61 HG3 -0.02 0.03 -0.18 -0.04 1.67 1.46 1xpwA2 ARG 61 HD2 0.01 0.04 -0.14 -0.04 3.22 3.09 1xpwA2 ARG 61 HD3 0.02 -0.05 -0.14 -0.04 3.22 3.00 1xpwA2 LEU 62 H 0.01 0.50 0.20 -0.55 8.37 8.53 1xpwA2 LEU 62 HA 0.11 0.16 1.04 -0.75 4.35 4.90 1xpwA2 LEU 62 HB2 0.03 -0.04 0.16 -0.04 1.64 1.76 1xpwA2 LEU 62 HB3 0.16 0.00 -0.02 -0.04 1.64 1.74 1xpwA2 LEU 62 HG 0.23 0.06 -0.07 -0.04 1.64 1.82 1xpwA2 LEU 62 HD13 0.02 -0.04 -0.28 -0.04 0.93 0.60 1xpwA2 LEU 62 HD23 0.28 -0.01 -0.13 -0.04 0.89 0.99 1xpwA2 VAL 63 H 0.07 0.60 0.21 -0.55 8.24 8.58 1xpwA2 VAL 63 HA 0.02 0.32 1.02 -0.75 4.13 4.73 1xpwA2 VAL 63 HB 0.04 -0.09 0.15 -0.04 2.12 2.18 1xpwA2 VAL 63 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1xpwA2 VAL 63 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1xpwA2 ILE 64 H 0.01 0.74 0.32 -0.55 8.25 8.77 1xpwA2 ILE 64 HA -0.01 0.14 0.94 -0.75 4.18 4.49 1xpwA2 ILE 64 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1xpwA2 ILE 64 HG12 0.04 0.13 -0.11 -0.04 1.49 1.51 1xpwA2 ILE 64 HG13 0.07 -0.02 -0.08 -0.04 1.21 1.14 1xpwA2 ILE 64 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1xpwA2 ILE 64 HD13 0.04 0.00 -0.26 -0.04 0.88 0.62 1xpwA2 GLN 65 H 0.00 0.50 0.31 -0.55 8.47 8.74 1xpwA2 GLN 65 HA -0.07 0.38 1.16 -0.75 4.36 5.08 1xpwA2 GLN 65 HB2 0.03 -0.00 0.36 -0.04 2.15 2.50 1xpwA2 GLN 65 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 1xpwA2 GLN 65 HG2 -0.05 -0.01 -0.06 -0.04 2.40 2.24 1xpwA2 GLN 65 HG3 -0.02 -0.08 -0.52 -0.04 2.39 1.73 1xpwA2 GLN 65 HE21 0.02 0.16 -0.17 -0.04 6.97 6.94 1xpwA2 GLN 65 HE22 0.03 -0.09 -0.16 -0.04 7.69 7.43 1xpwA2 SER 66 H -0.10 0.62 0.27 -0.55 8.46 8.70 1xpwA2 SER 66 HA 0.12 0.11 0.91 -0.75 4.49 4.87 1xpwA2 SER 66 HB2 0.05 -0.02 -0.10 -0.04 3.95 3.84 1xpwA2 SER 66 HB3 0.13 0.04 0.14 -0.04 3.93 4.19 1xpwA2 TYR 67 H 0.19 0.48 0.30 -0.55 8.29 8.71 1xpwA2 TYR 67 HA -0.06 0.12 0.69 -0.75 4.56 4.56 1xpwA2 TYR 67 HB2 -0.01 0.07 0.02 -0.04 3.06 3.09 1xpwA2 TYR 67 HB3 -0.36 -0.02 0.02 -0.04 2.98 2.57 1xpwA2 TYR 67 HD2 -0.16 -0.05 0.06 -0.04 7.15 6.96 1xpwA2 TYR 67 HE2 -0.10 0.13 -0.04 -0.04 6.85 6.80 1xpwA2 PHE 68 H -0.03 0.18 0.13 -0.55 8.34 8.06 1xpwA2 PHE 68 HA 0.08 0.03 0.39 -0.75 4.62 4.37 1xpwA2 PHE 68 HB2 0.10 0.09 0.33 -0.04 3.15 3.63 1xpwA2 PHE 68 HB3 0.13 -0.07 0.21 -0.04 3.06 3.28 1xpwA2 PHE 68 HD2 -0.07 -0.02 -0.08 -0.04 7.28 7.08 1xpwA2 PHE 68 HE2 -0.13 0.02 -0.03 -0.04 7.38 7.20 1xpwA2 PHE 68 HZ -0.12 0.02 -0.01 -0.04 7.32 7.17 1xpwA2 VAL 69 H 0.33 0.17 0.32 -0.55 8.24 8.51 1xpwA2 VAL 69 HA 0.13 0.04 0.31 -0.75 4.13 3.85 1xpwA2 VAL 69 HB 0.12 0.15 -0.02 -0.04 2.12 2.34 1xpwA2 VAL 69 HG13 0.08 -0.12 -0.02 -0.04 0.97 0.87 1xpwA2 VAL 69 HG23 0.14 -0.01 -0.45 -0.04 0.95 0.59 1xpwA2 GLN 70 H -0.01 0.09 0.01 -0.55 8.47 8.02 1xpwA2 GLN 70 HA -0.33 0.29 0.34 -0.75 4.36 3.91 1xpwA2 GLN 70 HB2 -0.83 0.10 0.18 -0.04 2.15 1.56 1xpwA2 GLN 70 HB3 -0.25 0.01 -0.50 -0.04 2.02 1.24 1xpwA2 GLN 70 HG2 -0.23 -0.02 -0.28 -0.04 2.40 1.83 1xpwA2 GLN 70 HG3 -0.60 0.04 -0.02 -0.04 2.39 1.76 1xpwA2 GLN 70 HE21 -0.79 -0.01 -0.10 -0.04 6.97 6.03 1xpwA2 GLN 70 HE22 -0.16 0.05 -0.13 -0.04 7.69 7.40 1xpwA2 THR 71 H -0.06 0.61 0.15 -0.55 8.28 8.43 1xpwA2 THR 71 HA -0.02 0.21 1.02 -0.75 4.39 4.86 1xpwA2 THR 71 HB -0.01 -0.17 0.24 -0.04 4.32 4.34 1xpwA2 THR 71 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 1xpwA2 LEU 72 H 0.02 0.48 0.16 -0.55 8.37 8.49 1xpwA2 LEU 72 HA 0.06 0.19 1.17 -0.75 4.35 5.02 1xpwA2 LEU 72 HB2 0.09 -0.09 0.00 -0.04 1.64 1.60 1xpwA2 LEU 72 HB3 0.07 0.30 0.24 -0.04 1.64 2.20 1xpwA2 LEU 72 HG 0.14 -0.04 -0.37 -0.04 1.64 1.33 1xpwA2 LEU 72 HD13 0.22 0.04 -0.20 -0.04 0.93 0.94 1xpwA2 LEU 72 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.91 1xpwA2 LYS 73 H 0.02 0.66 0.34 -0.55 8.42 8.89 1xpwA2 LYS 73 HA -0.01 0.08 1.14 -0.75 4.32 4.77 1xpwA2 LYS 73 HB2 -0.02 0.03 0.03 -0.04 1.87 1.87 1xpwA2 LYS 73 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1xpwA2 LYS 73 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1xpwA2 LYS 73 HG3 -0.02 0.18 0.29 -0.04 1.46 1.87 1xpwA2 LYS 73 HD2 -0.09 0.00 -0.02 -0.04 1.69 1.55 1xpwA2 LYS 73 HD3 -0.08 -0.03 -0.20 -0.04 1.68 1.33 1xpwA2 LYS 73 HE2 -0.05 -0.02 -0.16 -0.04 2.99 2.72 1xpwA2 LYS 73 HE3 -0.02 0.01 -0.16 -0.04 2.99 2.78 1xpwA2 ILE 74 H -0.05 0.55 0.39 -0.55 8.25 8.59 1xpwA2 ILE 74 HA -0.25 0.11 0.89 -0.75 4.18 4.18 1xpwA2 ILE 74 HB -0.15 0.02 0.24 -0.04 1.89 1.95 1xpwA2 ILE 74 HG12 0.05 -0.00 -0.17 -0.04 1.49 1.32 1xpwA2 ILE 74 HG13 -0.03 -0.05 -0.16 -0.04 1.21 0.93 1xpwA2 ILE 74 HG23 -0.22 -0.00 -0.18 -0.04 0.93 0.49 1xpwA2 ILE 74 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 1xpwA2 GLU 75 H -0.19 0.51 0.25 -0.55 8.60 8.62 1xpwA2 GLU 75 HA 0.05 0.13 0.96 -0.75 4.29 4.68 1xpwA2 GLU 75 HB2 -0.09 -0.06 -0.07 -0.04 2.09 1.83 1xpwA2 GLU 75 HB3 -0.16 0.11 0.13 -0.04 1.99 2.03 1xpwA2 GLU 75 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 1xpwA2 GLU 75 HG3 0.04 0.06 -0.26 -0.04 2.34 2.15 1xpwA2 LYS 76 H 0.07 0.71 0.32 -0.55 8.42 8.96 1xpwA2 LYS 76 HA 0.00 0.13 1.09 -0.75 4.32 4.79 1xpwA2 LYS 76 HB2 -0.20 0.02 0.00 -0.04 1.87 1.64 1xpwA2 LYS 76 HB3 -0.05 -0.03 -0.14 -0.04 1.79 1.53 1xpwA2 LYS 76 HG2 -0.04 0.15 0.00 -0.04 1.46 1.53 1xpwA2 LYS 76 HG3 -0.17 -0.08 -0.12 -0.04 1.46 1.05 1xpwA2 LYS 76 HD2 -1.64 -0.03 -0.12 -0.04 1.69 -0.14 1xpwA2 LYS 76 HD3 -0.67 0.04 -0.07 -0.04 1.68 0.93 1xpwA2 LYS 76 HE2 -0.63 -0.03 -0.26 -0.04 2.99 2.03 1xpwA2 LYS 76 HE3 -0.93 -0.12 -0.10 -0.04 2.99 1.79 1xpwA2 SER 77 H 0.05 0.77 0.37 -0.55 8.46 9.10 1xpwA2 SER 77 HA 0.02 0.15 0.99 -0.75 4.49 4.88 1xpwA2 SER 77 HB2 0.13 -0.05 0.14 -0.04 3.95 4.13 1xpwA2 SER 77 HB3 -0.00 0.10 0.15 -0.04 3.93 4.14 1xpwA2 THR 78 H -0.04 0.26 0.14 -0.55 8.28 8.09 1xpwA2 THR 78 HA -0.02 -0.09 1.01 -0.75 4.39 4.54 1xpwA2 THR 78 HB -0.05 0.01 0.17 -0.04 4.32 4.40 1xpwA2 THR 78 HG23 -0.08 -0.02 -0.02 -0.04 1.22 1.05 1xpwA2 SER 79 H 0.02 0.04 -0.46 -0.55 8.46 7.51 1xpwA2 SER 79 HA -0.03 0.07 0.46 -0.75 4.49 4.24 1xpwA2 SER 79 HB2 -0.13 0.30 0.17 -0.04 3.95 4.26 1xpwA2 SER 79 HB3 -0.11 -0.20 0.21 -0.04 3.93 3.79 1xpwA2 LYS 80 H -0.03 0.09 0.20 -0.55 8.42 8.13 1xpwA2 LYS 80 HA 0.05 0.19 0.70 -0.75 4.32 4.51 1xpwA2 LYS 80 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1xpwA2 LYS 80 HB3 0.03 0.03 0.11 -0.04 1.79 1.91 1xpwA2 LYS 80 HG2 0.04 0.07 -0.02 -0.04 1.46 1.50 1xpwA2 LYS 80 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 1xpwA2 LYS 80 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1xpwA2 LYS 80 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1xpwA2 LYS 80 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1xpwA2 LYS 80 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1xpwA2 GLU 81 H -0.09 -0.02 0.00 -0.55 8.60 7.95 1xpwA2 GLU 81 HA -0.09 0.27 0.81 -0.75 4.29 4.53 1xpwA2 GLU 81 HB2 -0.13 -0.07 -0.02 -0.04 2.09 1.83 1xpwA2 GLU 81 HB3 -0.11 0.06 0.04 -0.04 1.99 1.93 1xpwA2 GLU 81 HG2 -0.05 -0.10 -0.20 -0.04 2.34 1.94 1xpwA2 GLU 81 HG3 -0.06 -0.00 -0.05 -0.04 2.34 2.18 1xpwA2 PRO 82 HA -0.74 0.13 0.38 -0.51 4.44 3.70 1xpwA2 PRO 82 HB2 -0.13 0.02 0.15 -0.04 2.28 2.27 1xpwA2 PRO 82 HB3 -0.30 0.04 0.04 -0.04 2.02 1.76 1xpwA2 PRO 82 HG2 -0.10 0.01 -0.05 -0.04 2.03 1.85 1xpwA2 PRO 82 HG3 -0.07 0.05 0.02 -0.04 2.03 1.99 1xpwA2 PRO 82 HD2 -0.12 0.06 0.11 -0.04 3.68 3.70 1xpwA2 PRO 82 HD3 -0.12 0.18 0.12 -0.04 3.65 3.79 1xpwA2 VAL 83 H -0.28 0.30 -1.00 -0.55 8.24 6.71 1xpwA2 VAL 83 HA -0.63 0.19 0.66 -0.75 4.13 3.60 1xpwA2 VAL 83 HB -0.34 -0.16 0.08 -0.04 2.12 1.66 1xpwA2 VAL 83 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.57 1xpwA2 VAL 83 HG23 -0.18 -0.01 -0.20 -0.04 0.95 0.52 1xpwA2 ASP 84 H -0.66 0.10 0.04 -0.55 8.40 7.33 1xpwA2 ASP 84 HA -0.34 -0.02 0.39 -0.75 4.63 3.91 1xpwA2 ASP 84 HB2 -0.19 -0.04 -0.03 -0.04 2.71 2.42 1xpwA2 ASP 84 HB3 -0.19 0.16 0.27 -0.04 2.70 2.90 1xpwA2 PHE 85 H -0.22 0.11 0.08 -0.55 8.34 7.76 1xpwA2 PHE 85 HA -0.04 0.23 0.66 -0.75 4.62 4.71 1xpwA2 PHE 85 HB2 -0.02 -0.03 0.04 -0.04 3.15 3.09 1xpwA2 PHE 85 HB3 -0.03 0.04 -0.14 -0.04 3.06 2.89 1xpwA2 PHE 85 HD2 -0.04 0.04 -0.20 -0.04 7.28 7.04 1xpwA2 PHE 85 HE2 -0.06 0.06 -0.16 -0.04 7.38 7.18 1xpwA2 PHE 85 HZ -0.06 0.09 -0.04 -0.04 7.32 7.28 1xpwA2 GLU 86 H 0.11 0.67 0.34 -0.55 8.60 9.17 1xpwA2 GLU 86 HA 0.04 0.08 0.87 -0.75 4.29 4.53 1xpwA2 GLU 86 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.02 1xpwA2 GLU 86 HB3 -0.02 0.13 0.20 -0.04 1.99 2.26 1xpwA2 GLU 86 HG2 -0.01 0.16 -0.21 -0.04 2.34 2.24 1xpwA2 GLU 86 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1xpwA2 GLN 87 H 0.06 0.14 0.18 -0.55 8.47 8.31 1xpwA2 GLN 87 HA 0.09 0.02 0.57 -0.75 4.36 4.28 1xpwA2 GLN 87 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 1xpwA2 GLN 87 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 1xpwA2 GLN 87 HG2 0.04 0.00 0.06 -0.04 2.40 2.47 1xpwA2 GLN 87 HG3 0.06 -0.06 0.18 -0.04 2.39 2.53 1xpwA2 GLN 87 HE21 0.08 0.03 -0.06 -0.04 6.97 6.98 1xpwA2 GLN 87 HE22 0.10 -0.02 -0.03 -0.04 7.69 7.70 1xpwA2 TRP 88 H 0.18 0.16 0.19 -0.55 7.97 7.95 1xpwA2 TRP 88 HA -0.01 0.20 0.97 -0.75 4.62 5.02 1xpwA2 TRP 88 HB2 -0.03 0.00 -0.10 -0.04 3.23 3.07 1xpwA2 TRP 88 HB3 -0.05 0.07 0.24 -0.04 3.23 3.45 1xpwA2 TRP 88 HD1 0.00 0.01 0.03 -0.04 7.22 7.21 1xpwA2 TRP 88 HE1 0.02 0.11 -0.09 -0.04 10.20 10.20 1xpwA2 TRP 88 HE3 -0.09 -0.01 -0.22 -0.04 7.59 7.23 1xpwA2 TRP 88 HZ2 -0.00 -0.04 -0.91 -0.04 7.44 6.45 1xpwA2 TRP 88 HZ3 -0.03 -0.03 -0.19 -0.04 7.13 6.84 1xpwA2 TRP 88 HH2 0.00 0.04 -0.27 -0.04 7.19 6.92 1xpwA2 ILE 89 H 0.03 0.44 0.33 -0.55 8.25 8.50 1xpwA2 ILE 89 HA -0.12 0.18 0.88 -0.75 4.18 4.36 1xpwA2 ILE 89 HB -0.32 0.04 0.00 -0.04 1.89 1.58 1xpwA2 ILE 89 HG12 -1.37 -0.05 -0.07 -0.04 1.49 -0.04 1xpwA2 ILE 89 HG13 -0.51 -0.05 -0.08 -0.04 1.21 0.53 1xpwA2 ILE 89 HG23 -0.47 0.02 -0.16 -0.04 0.93 0.29 1xpwA2 ILE 89 HD13 -1.06 0.01 -0.17 -0.04 0.88 -0.37 1xpwA2 GLU 90 H -0.09 0.24 0.21 -0.55 8.60 8.42 1xpwA2 GLU 90 HA -0.04 0.08 1.13 -0.75 4.29 4.70 1xpwA2 GLU 90 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1xpwA2 GLU 90 HB3 -0.02 0.03 0.01 -0.04 1.99 1.98 1xpwA2 GLU 90 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 1xpwA2 GLU 90 HG3 -0.02 -0.05 -0.26 -0.04 2.34 1.96 1xpwA2 LYS 91 H -0.01 0.79 0.30 -0.55 8.42 8.95 1xpwA2 LYS 91 HA -0.02 0.17 1.00 -0.75 4.32 4.71 1xpwA2 LYS 91 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1xpwA2 LYS 91 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 1xpwA2 LYS 91 HG2 -0.08 0.03 -0.33 -0.04 1.46 1.04 1xpwA2 LYS 91 HG3 -0.03 -0.03 -0.12 -0.04 1.46 1.24 1xpwA2 LYS 91 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.53 1xpwA2 LYS 91 HD3 -0.02 0.05 0.10 -0.04 1.68 1.76 1xpwA2 LYS 91 HE2 -0.07 0.05 -0.01 -0.04 2.99 2.91 1xpwA2 LYS 91 HE3 -0.06 -0.06 -0.07 -0.04 2.99 2.76 1xpwA2 ASP 92 H 0.00 0.21 0.11 -0.55 8.40 8.17 1xpwA2 ASP 92 HA 0.01 0.19 1.09 -0.75 4.63 5.17 1xpwA2 ASP 92 HB2 0.01 0.12 0.10 -0.04 2.71 2.91 1xpwA2 ASP 92 HB3 0.00 -0.08 0.09 -0.04 2.70 2.67 1xpwA2 LEU 93 H 0.04 0.24 0.18 -0.55 8.37 8.28 1xpwA2 LEU 93 HA 0.08 0.18 0.90 -0.75 4.35 4.76 1xpwA2 LEU 93 HB2 0.11 -0.05 -0.05 -0.04 1.64 1.61 1xpwA2 LEU 93 HB3 0.11 0.07 -0.04 -0.04 1.64 1.74 1xpwA2 LEU 93 HG 0.05 -0.02 -0.33 -0.04 1.64 1.30 1xpwA2 LEU 93 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 1xpwA2 LEU 93 HD23 0.03 0.04 -0.16 -0.04 0.89 0.77 1xpwA2 VAL 94 H 0.13 0.15 0.13 -0.55 8.24 8.11 1xpwA2 VAL 94 HA 0.47 0.18 0.88 -0.75 4.13 4.90 1xpwA2 VAL 94 HB 0.08 -0.01 -0.02 -0.04 2.12 2.13 1xpwA2 VAL 94 HG13 0.05 0.03 -0.04 -0.04 0.97 0.97 1xpwA2 VAL 94 HG23 0.11 0.02 -0.14 -0.04 0.95 0.90 1xpwA2 HIS 95 H -0.24 0.14 0.11 -0.55 8.41 7.88 1xpwA2 HIS 95 HA -0.04 0.03 0.51 -0.75 4.63 4.38 1xpwA2 HIS 95 HB2 -0.94 0.01 0.16 -0.04 3.26 2.45 1xpwA2 HIS 95 HB3 -0.43 -0.01 0.20 -0.04 3.20 2.92 1xpwA2 HIS 95 HD2 -0.14 0.22 -0.19 -0.04 6.97 6.82 1xpwA2 HIS 95 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1xpwA2 THR 96 H 0.16 0.19 0.35 -0.55 8.28 8.43 1xpwA2 THR 96 HA 0.00 0.10 0.80 -0.75 4.39 4.54 1xpwA2 THR 96 HB 0.04 -0.06 0.01 -0.04 4.32 4.26 1xpwA2 THR 96 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 1xpwA2 GLU 97 H -0.04 0.20 0.17 -0.55 8.60 8.38 1xpwA2 GLU 97 HA -0.05 0.14 0.83 -0.75 4.29 4.45 1xpwA2 GLU 97 HB2 -0.16 0.05 0.06 -0.04 2.09 1.99 1xpwA2 GLU 97 HB3 -0.07 0.01 0.18 -0.04 1.99 2.06 1xpwA2 GLU 97 HG2 -0.10 0.00 0.03 -0.04 2.34 2.23 1xpwA2 GLU 97 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 1xpwA2 GLY 98 H -0.00 0.22 0.08 -0.55 8.43 8.18 1xpwA2 GLY 98 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1xpwA2 GLY 98 HA3 -0.00 0.14 0.48 -0.51 4.01 4.11 1xpwA2 GLN 99 H 0.04 0.09 -1.18 -0.55 8.47 6.87 1xpwA2 GLN 99 HA 0.01 0.12 0.73 -0.75 4.36 4.47 1xpwA2 GLN 99 HB2 -0.00 0.03 -0.01 -0.04 2.15 2.13 1xpwA2 GLN 99 HB3 0.01 -0.09 -0.02 -0.04 2.02 1.88 1xpwA2 GLN 99 HG2 -0.02 -0.04 -0.36 -0.04 2.40 1.94 1xpwA2 GLN 99 HG3 -0.03 0.08 -0.07 -0.04 2.39 2.33 1xpwA2 GLN 99 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1xpwA2 GLN 99 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1xpwA2 LEU 100 H -0.04 0.18 0.13 -0.55 8.37 8.09 1xpwA2 LEU 100 HA -0.66 0.09 0.61 -0.75 4.35 3.63 1xpwA2 LEU 100 HB2 -0.12 0.03 0.07 -0.04 1.64 1.58 1xpwA2 LEU 100 HB3 -0.21 -0.02 0.01 -0.04 1.64 1.38 1xpwA2 LEU 100 HG -1.05 -0.01 -0.01 -0.04 1.64 0.54 1xpwA2 LEU 100 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.59 1xpwA2 LEU 100 HD23 -0.43 0.01 -0.19 -0.04 0.89 0.23 1xpwA2 GLN 101 H -0.62 0.28 0.22 -0.55 8.47 7.80 1xpwA2 GLN 101 HA -0.10 0.08 0.43 -0.75 4.36 4.01 1xpwA2 GLN 101 HB2 -0.17 0.27 0.13 -0.04 2.15 2.33 1xpwA2 GLN 101 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.90 1xpwA2 GLN 101 HG2 -0.04 0.02 0.06 -0.04 2.40 2.40 1xpwA2 GLN 101 HG3 0.03 -0.03 -0.10 -0.04 2.39 2.25 1xpwA2 GLN 101 HE21 0.05 0.01 0.08 -0.04 6.97 7.07 1xpwA2 GLN 101 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 1xpwA2 ASN 102 H -0.10 0.53 0.25 -0.55 8.53 8.67 1xpwA2 ASN 102 HA -0.07 0.29 0.99 -0.75 4.76 5.21 1xpwA2 ASN 102 HB2 -0.06 0.02 0.21 -0.04 2.88 3.00 1xpwA2 ASN 102 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 1xpwA2 ASN 102 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.89 1xpwA2 ASN 102 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.59 1xpwA2 GLU 103 H -0.03 0.84 0.16 -0.55 8.60 9.02 1xpwA2 GLU 103 HA -0.02 0.13 0.79 -0.75 4.29 4.43 1xpwA2 GLU 103 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 1xpwA2 GLU 103 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1xpwA2 GLU 103 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 1xpwA2 GLU 103 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 1xpwA2 GLU 104 H -0.01 0.23 0.13 -0.55 8.60 8.40 1xpwA2 GLU 104 HA -0.00 0.21 0.96 -0.75 4.29 4.70 1xpwA2 GLU 104 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 1xpwA2 GLU 104 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1xpwA2 GLU 104 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1xpwA2 GLU 104 HG3 -0.00 0.01 -0.12 -0.04 2.34 2.18 1xpwA2 ILE 105 H -0.01 0.85 0.18 -0.55 8.25 8.72 1xpwA2 ILE 105 HA -0.06 0.11 0.58 -0.75 4.18 4.06 1xpwA2 ILE 105 HB -0.05 -0.05 0.23 -0.04 1.89 1.99 1xpwA2 ILE 105 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 1xpwA2 ILE 105 HG13 -0.01 0.07 -0.12 -0.04 1.21 1.11 1xpwA2 ILE 105 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.51 1xpwA2 ILE 105 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1xpwA2 VAL 106 H -0.06 0.28 0.18 -0.55 8.24 8.09 1xpwA2 VAL 106 HA -0.08 0.09 0.75 -0.75 4.13 4.13 1xpwA2 VAL 106 HB -0.04 -0.02 0.11 -0.04 2.12 2.13 1xpwA2 VAL 106 HG13 -0.04 0.00 0.17 -0.04 0.97 1.06 1xpwA2 VAL 106 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 1xpwA2 ALA 107 H -0.13 0.38 0.12 -0.55 8.40 8.23 1xpwA2 ALA 107 HA -0.13 0.08 0.74 -0.75 4.34 4.28 1xpwA2 ALA 107 HB3 -0.36 -0.01 -0.28 -0.04 1.41 0.73 1xpwA2 HIS 108 H 0.17 0.13 0.08 -0.55 8.41 8.25 1xpwA2 HIS 108 HA 0.19 0.48 0.94 -0.75 4.63 5.48 1xpwA2 HIS 108 HB2 0.13 -0.04 0.17 -0.04 3.26 3.48 1xpwA2 HIS 108 HB3 0.08 -0.01 0.04 -0.04 3.20 3.27 1xpwA2 HIS 108 HD2 0.06 0.03 0.04 -0.04 6.97 7.05 1xpwA2 HIS 108 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.70 1xpwA2 GLY 109 H 0.15 0.67 0.29 -0.55 8.43 9.00 1xpwA2 GLY 109 HA2 -0.19 0.04 0.50 -0.51 4.01 3.85 1xpwA2 GLY 109 HA3 -0.76 0.04 0.25 -0.51 4.01 3.03 1xpwA2 SER 110 H -0.23 0.18 0.17 -0.55 8.46 8.03 1xpwA2 SER 110 HA -0.17 0.22 1.14 -0.75 4.49 4.92 1xpwA2 SER 110 HB2 -0.10 -0.02 0.15 -0.04 3.95 3.94 1xpwA2 SER 110 HB3 -0.08 0.07 0.08 -0.04 3.93 3.96 1xpwA2 ALA 111 H -0.23 0.44 0.29 -0.55 8.40 8.35 1xpwA2 ALA 111 HA -0.12 0.08 0.73 -0.75 4.34 4.27 1xpwA2 ALA 111 HB3 -0.08 0.04 -0.18 -0.04 1.41 1.14 1xpwA2 THR 112 H 0.02 0.36 0.50 -0.55 8.28 8.61 1xpwA2 THR 112 HA -0.00 0.24 1.05 -0.75 4.39 4.92 1xpwA2 THR 112 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1xpwA2 THR 112 HG23 -0.27 0.03 -0.07 -0.04 1.22 0.87 1xpwA2 TYR 113 H 0.20 0.59 0.48 -0.55 8.29 9.01 1xpwA2 TYR 113 HA -0.05 0.32 1.02 -0.75 4.56 5.09 1xpwA2 TYR 113 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 1xpwA2 TYR 113 HB3 -0.01 -0.01 -0.08 -0.04 2.98 2.84 1xpwA2 TYR 113 HD2 -0.04 -0.01 -0.20 -0.04 7.15 6.85 1xpwA2 TYR 113 HE2 -0.06 0.04 -0.16 -0.04 6.85 6.63 1xpwA2 LEU 114 H -0.05 0.64 0.30 -0.55 8.37 8.71 1xpwA2 LEU 114 HA 0.01 0.14 1.06 -0.75 4.35 4.80 1xpwA2 LEU 114 HB2 0.02 0.00 0.16 -0.04 1.64 1.78 1xpwA2 LEU 114 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 1xpwA2 LEU 114 HG 0.46 0.00 -0.27 -0.04 1.64 1.79 1xpwA2 LEU 114 HD13 0.39 -0.00 -0.14 -0.04 0.93 1.14 1xpwA2 LEU 114 HD23 0.10 0.03 -0.07 -0.04 0.89 0.91 1xpwA2 ARG 115 H -0.12 0.68 0.24 -0.55 8.46 8.71 1xpwA2 ARG 115 HA -0.14 0.25 1.00 -0.75 4.34 4.69 1xpwA2 ARG 115 HB2 -0.09 -0.02 -0.15 -0.04 1.90 1.59 1xpwA2 ARG 115 HB3 -0.18 0.00 0.04 -0.04 1.80 1.62 1xpwA2 ARG 115 HG2 -0.30 -0.05 -0.22 -0.04 1.67 1.06 1xpwA2 ARG 115 HG3 -0.23 0.05 -0.18 -0.04 1.67 1.27 1xpwA2 ARG 115 HD2 -0.51 0.05 -0.15 -0.04 3.22 2.56 1xpwA2 ARG 115 HD3 -1.04 -0.05 -0.15 -0.04 3.22 1.94 1xpwA2 PHE 116 H -0.28 0.57 0.26 -0.55 8.34 8.33 1xpwA2 PHE 116 HA -0.22 0.10 0.86 -0.75 4.62 4.60 1xpwA2 PHE 116 HB2 -1.48 0.08 0.18 -0.04 3.15 1.90 1xpwA2 PHE 116 HB3 -0.52 -0.04 -0.04 -0.04 3.06 2.42 1xpwA2 PHE 116 HD2 -0.11 0.05 -0.09 -0.04 7.28 7.09 1xpwA2 PHE 116 HE2 0.05 -0.00 -0.14 -0.04 7.38 7.24 1xpwA2 PHE 116 HZ 0.09 -0.01 -0.15 -0.04 7.32 7.21 1xpwA2 ILE 117 H -0.06 0.52 0.32 -0.55 8.25 8.47 1xpwA2 ILE 117 HA -0.06 0.44 1.14 -0.75 4.18 4.95 1xpwA2 ILE 117 HB -0.07 -0.02 0.20 -0.04 1.89 1.97 1xpwA2 ILE 117 HG12 -0.13 0.01 -0.14 -0.04 1.49 1.19 1xpwA2 ILE 117 HG13 -0.19 0.03 -0.45 -0.04 1.21 0.57 1xpwA2 ILE 117 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.62 1xpwA2 ILE 117 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.54 1xpwA2 ILE 118 H 0.09 0.73 0.26 -0.55 8.25 8.79 1xpwA2 ILE 118 HA 0.09 0.14 1.07 -0.75 4.18 4.73 1xpwA2 ILE 118 HB 0.14 -0.06 0.24 -0.04 1.89 2.17 1xpwA2 ILE 118 HG12 0.17 -0.01 -0.04 -0.04 1.49 1.57 1xpwA2 ILE 118 HG13 0.25 0.07 -0.03 -0.04 1.21 1.47 1xpwA2 ILE 118 HG23 0.14 -0.02 -0.15 -0.04 0.93 0.86 1xpwA2 ILE 118 HD13 0.28 -0.01 -0.06 -0.04 0.88 1.06 1xpwA2 VAL 119 H 0.06 0.56 0.38 -0.55 8.24 8.69 1xpwA2 VAL 119 HA 0.09 0.03 0.42 -0.75 4.13 3.92 1xpwA2 VAL 119 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1xpwA2 VAL 119 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1xpwA2 VAL 119 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1xpwA2 SER 120 H 0.08 0.29 0.19 -0.55 8.46 8.46 1xpwA2 SER 120 HA 0.01 0.20 0.64 -0.75 4.49 4.59 1xpwA2 SER 120 HB2 -0.10 -0.10 -0.06 -0.04 3.95 3.66 1xpwA2 SER 120 HB3 -0.20 0.08 0.05 -0.04 3.93 3.82 1xpwA2 ALA 121 H -0.21 0.36 0.11 -0.55 8.40 8.12 1xpwA2 ALA 121 HA -0.13 0.12 0.11 -0.75 4.34 3.69 1xpwA2 ALA 121 HB3 0.21 0.05 -0.12 -0.04 1.41 1.50 1xpwA2 PHE 122 H -0.04 0.53 0.12 -0.55 8.34 8.39 1xpwA2 PHE 122 HA -0.00 0.08 0.47 -0.75 4.62 4.41 1xpwA2 PHE 122 HB2 0.15 -0.07 0.10 -0.04 3.15 3.30 1xpwA2 PHE 122 HB3 0.11 -0.01 0.10 -0.04 3.06 3.22 1xpwA2 PHE 122 HD2 0.09 -0.01 -0.00 -0.04 7.28 7.31 1xpwA2 PHE 122 HE2 0.08 0.03 -0.08 -0.04 7.38 7.37 1xpwA2 PHE 122 HZ 0.07 0.02 0.13 -0.04 7.32 7.50 1xpwA2 ASP 123 H 0.02 -0.01 -0.31 -0.55 8.40 7.55 1xpwA2 ASP 123 HA -0.07 0.27 0.83 -0.75 4.63 4.91 1xpwA2 ASP 123 HB2 -0.39 0.03 -0.07 -0.04 2.71 2.24 1xpwA2 ASP 123 HB3 -0.52 0.15 0.03 -0.04 2.70 2.32 1xpwA2 HIS 124 H 0.17 0.14 0.12 -0.55 8.41 8.29 1xpwA2 HIS 124 HA 0.26 0.20 0.61 -0.75 4.63 4.95 1xpwA2 HIS 124 HB2 0.02 -0.01 0.04 -0.04 3.26 3.28 1xpwA2 HIS 124 HB3 -0.05 0.02 0.08 -0.04 3.20 3.20 1xpwA2 HIS 124 HD2 0.01 -0.04 0.03 -0.04 6.97 6.93 1xpwA2 HIS 124 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.64 1xpwA2 PHE 125 H 0.14 -0.01 -0.06 -0.55 8.34 7.86 1xpwA2 PHE 125 HA -0.15 0.23 0.92 -0.75 4.62 4.87 1xpwA2 PHE 125 HB2 -0.21 -0.05 0.08 -0.04 3.15 2.94 1xpwA2 PHE 125 HB3 -0.17 0.03 -0.08 -0.04 3.06 2.79 1xpwA2 PHE 125 HD2 -0.12 -0.06 -0.07 -0.04 7.28 7.00 1xpwA2 PHE 125 HE2 -0.08 0.00 -0.08 -0.04 7.38 7.17 1xpwA2 PHE 125 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 1xpwA2 ALA 126 H -0.19 0.16 0.10 -0.55 8.40 7.92 1xpwA2 ALA 126 HA 0.09 0.16 0.96 -0.75 4.34 4.79 1xpwA2 ALA 126 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1xpwA2 SER 127 H 0.22 0.21 0.08 -0.55 8.46 8.42 1xpwA2 SER 127 HA 0.03 0.43 0.93 -0.75 4.49 5.14 1xpwA2 SER 127 HB2 -0.08 0.09 -0.14 -0.04 3.95 3.78 1xpwA2 SER 127 HB3 0.00 -0.03 -0.15 -0.04 3.93 3.71 1xpwA2 VAL 128 H 0.22 0.70 0.37 -0.55 8.24 8.98 1xpwA2 VAL 128 HA 0.18 0.06 1.06 -0.75 4.13 4.68 1xpwA2 VAL 128 HB 0.18 -0.07 -0.03 -0.04 2.12 2.16 1xpwA2 VAL 128 HG13 0.25 0.03 0.03 -0.04 0.97 1.24 1xpwA2 VAL 128 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 1xpwA2 HIS 129 H 0.25 0.55 0.41 -0.55 8.41 9.07 1xpwA2 HIS 129 HA 0.23 0.19 0.96 -0.75 4.63 5.26 1xpwA2 HIS 129 HB2 0.04 -0.03 0.20 -0.04 3.26 3.44 1xpwA2 HIS 129 HB3 0.08 0.12 0.12 -0.04 3.20 3.48 1xpwA2 HIS 129 HD2 0.03 -0.09 -0.20 -0.04 6.97 6.67 1xpwA2 HIS 129 HE1 0.15 -0.04 -0.11 -0.04 7.75 7.71 1xpwA2 SER 130 H 0.14 0.26 0.34 -0.55 8.46 8.65 1xpwA2 SER 130 HA 0.05 0.66 0.85 -0.75 4.49 5.29 1xpwA2 SER 130 HB2 0.07 -0.13 -0.01 -0.04 3.95 3.84 1xpwA2 SER 130 HB3 0.05 -0.07 -0.02 -0.04 3.93 3.85 1xpwA2 VAL 131 H 0.00 0.45 0.17 -0.55 8.24 8.31 1xpwA2 VAL 131 HA -0.01 0.23 1.06 -0.75 4.13 4.65 1xpwA2 VAL 131 HB -0.11 -0.02 -0.08 -0.04 2.12 1.87 1xpwA2 VAL 131 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.57 1xpwA2 VAL 131 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1xpwA2 SER 132 H 0.05 0.68 0.22 -0.55 8.46 8.86 1xpwA2 SER 132 HA 0.09 0.09 0.92 -0.75 4.49 4.83 1xpwA2 SER 132 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 1xpwA2 SER 132 HB3 0.06 -0.09 -0.07 -0.04 3.93 3.80 1xpwA2 ALA 133 H 0.16 -0.03 0.12 -0.55 8.40 8.10 1xpwA2 ALA 133 HA 0.16 0.27 1.15 -0.75 4.34 5.17 1xpwA2 ALA 133 HB3 0.28 0.02 -0.01 -0.04 1.41 1.66 1xpwA2 GLU 134 H 0.09 0.50 0.12 -0.55 8.60 8.77 1xpwA2 GLU 134 HA 0.05 0.34 0.77 -0.75 4.29 4.70 1xpwA2 GLU 134 HB2 0.04 -0.03 0.01 -0.04 2.09 2.07 1xpwA2 GLU 134 HB3 0.04 0.03 0.10 -0.04 1.99 2.11 1xpwA2 GLU 134 HG2 0.04 -0.01 -0.37 -0.04 2.34 1.96 1xpwA2 GLU 134 HG3 0.05 -0.06 -0.27 -0.04 2.34 2.02 1xpwA2 GLY 135 H 0.03 0.08 0.18 -0.55 8.43 8.18 1xpwA2 GLY 135 HA2 0.04 0.18 0.36 -0.51 4.01 4.08 1xpwA2 GLY 135 HA3 0.03 0.21 0.74 -0.51 4.01 4.48 1xpwA2 THR 136 H 0.00 0.82 0.29 -0.55 8.28 8.84 1xpwA2 THR 136 HA 0.01 0.07 0.92 -0.75 4.39 4.63 1xpwA2 THR 136 HB 0.01 0.08 -0.02 -0.04 4.32 4.34 1xpwA2 THR 136 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.95 1xpwA2 VAL 137 H -0.00 0.14 0.12 -0.55 8.24 7.95 1xpwA2 VAL 137 HA -0.04 -0.02 0.72 -0.75 4.13 4.04 1xpwA2 VAL 137 HB -0.01 0.00 -0.01 -0.04 2.12 2.06 1xpwA2 VAL 137 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1xpwA2 VAL 137 HG23 0.00 0.01 -0.27 -0.04 0.95 0.66 1xpwA2 VAL 138 H -0.01 0.44 0.39 -0.55 8.24 8.52 1xpwA2 VAL 138 HA -0.00 0.17 0.85 -0.75 4.13 4.39 1xpwA2 VAL 138 HB 0.02 0.04 0.15 -0.04 2.12 2.29 1xpwA2 VAL 138 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.83 1xpwA2 VAL 138 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1xpwA2 SER 139 H 0.04 0.52 0.29 -0.55 8.46 8.76 1xpwA2 SER 139 HA 0.00 0.22 0.97 -0.75 4.49 4.93 1xpwA2 SER 139 HB2 0.04 -0.10 0.23 -0.04 3.95 4.08 1xpwA2 SER 139 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 1xpwA2 ASN 140 H 0.02 0.24 0.03 -0.55 8.53 8.27 1xpwA2 ASN 140 HA 0.04 0.12 0.74 -0.75 4.76 4.91 1xpwA2 ASN 140 HB2 0.02 0.01 0.20 -0.04 2.88 3.06 1xpwA2 ASN 140 HB3 0.03 0.06 0.09 -0.04 2.79 2.92 1xpwA2 ASN 140 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 1xpwA2 ASN 140 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.59 1xpwA2 LEU 141 H 0.07 0.26 0.07 -0.55 8.37 8.22 1xpwA2 LEU 141 HA 0.03 0.12 0.65 -0.75 4.35 4.41 1xpwA2 LEU 141 HB2 0.08 -0.11 0.05 -0.04 1.64 1.61 1xpwA2 LEU 141 HB3 0.10 0.39 0.36 -0.04 1.64 2.45 1xpwA2 LEU 141 HG 0.05 0.01 0.14 -0.04 1.64 1.80 1xpwA2 LEU 141 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1xpwA2 LEU 141 HD23 0.09 -0.00 0.04 -0.04 0.89 0.97 1xpwA2 SER 142 H 0.02 0.31 -0.56 -0.55 8.46 7.68 1xpwA2 SER 142 HA -0.02 0.19 0.91 -0.75 4.49 4.81 1xpwA2 SER 142 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1xpwA2 SER 142 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1xpwA2 SER 143 H -0.05 0.29 0.02 -0.55 8.46 8.18 1xpwA2 SER 143 HA -0.02 0.19 0.42 -0.75 4.49 4.33 1xpwA2 SER 143 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.88 1xpwA2 SER 143 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91