============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 17 1.000 -15.135 15.829 -15.925 -99.200 -91.000 TYR 22 0.840 -9.498 14.669 -16.659 -99.200 -91.000 TYR 43 0.840 -10.121 33.086 -11.091 -99.200 -91.000 TYR 44 0.840 -16.593 31.531 -10.263 -99.200 -91.000 PHE 45 1.000 -15.751 24.218 -9.511 -99.200 -91.000 TYR 52 0.840 -12.257 13.092 -13.005 -99.200 -91.000 TYR 53 0.840 -7.835 15.642 -9.032 -99.200 -91.000 PHE 56 1.000 -14.316 10.654 -8.679 -99.200 -91.000 TYR 59 0.840 -22.360 15.838 -7.181 -99.200 -91.000 PHE 67 1.000 -22.183 3.081 8.282 -99.200 -91.000 PHE 73 1.000 -17.506 -1.763 18.307 -99.200 -91.000 TYR 82 0.840 -19.300 -0.049 4.201 -99.200 -91.000 PHE 86 1.000 -19.314 2.424 -0.777 -99.200 -91.000 HIS 89 0.900 -22.823 8.740 -2.284 -99.200 -91.000 TYR 101 0.840 -13.301 -0.094 -15.914 -99.200 -91.000 TYR 117 0.840 -12.299 13.097 -2.546 -99.200 -91.000 PHE 118 1.000 -13.975 5.918 -4.770 -99.200 -91.000 PHE 122 1.000 -12.900 0.805 -0.979 -99.200 -91.000 PHE 138 1.000 -19.687 -10.300 9.195 -99.200 -91.000 HIS 139 0.900 -17.795 -18.290 10.335 -99.200 -91.000 PHE 140 1.000 -13.378 -12.475 6.788 -99.200 -91.000 PHE 141 1.000 -7.836 -17.631 0.990 -99.200 -91.000 HIS 145 0.900 -12.062 -14.161 -2.012 -99.200 -91.000 HIS 148 0.900 -11.702 -8.688 -6.173 -99.200 -91.000 TRP 149 1.040 -16.209 -11.592 -1.753 -99.200 -91.000 TRP6 149 1.020 -18.437 -11.244 -0.991 -99.200 -91.000 PHE 156 1.000 -15.958 -0.908 -10.566 -99.200 -91.000 PHE 159 1.000 -18.321 -8.443 -14.223 -99.200 -91.000 PHE 162 1.000 -22.278 -9.168 -18.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv1A1 SER 4 HA 0.04 0.03 0.19 -0.75 4.49 3.99 2wv1A1 SER 4 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 2wv1A1 SER 4 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 2wv1A1 ARG 5 H 0.01 0.15 0.12 -0.55 8.46 8.18 2wv1A1 ARG 5 HA 0.09 0.10 0.31 -0.75 4.34 4.09 2wv1A1 ARG 5 HB2 -0.07 0.02 0.15 -0.04 1.90 1.97 2wv1A1 ARG 5 HB3 -0.08 -0.02 0.12 -0.04 1.80 1.77 2wv1A1 ARG 5 HG2 -0.39 -0.00 0.01 -0.04 1.67 1.25 2wv1A1 ARG 5 HG3 -0.41 0.01 0.03 -0.04 1.67 1.26 2wv1A1 ARG 5 HD2 -0.21 0.00 0.01 -0.04 3.22 2.98 2wv1A1 ARG 5 HD3 -0.20 -0.00 -0.05 -0.04 3.22 2.93 2wv1A1 GLU 6 H -0.01 0.08 -0.01 -0.55 8.60 8.12 2wv1A1 GLU 6 HA -0.01 0.10 0.42 -0.75 4.29 4.05 2wv1A1 GLU 6 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 2wv1A1 GLU 6 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 2wv1A1 GLU 6 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.27 2wv1A1 GLU 6 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 2wv1A1 GLN 7 H 0.03 0.09 -0.30 -0.55 8.47 7.75 2wv1A1 GLN 7 HA 0.04 0.03 0.38 -0.75 4.36 4.06 2wv1A1 GLN 7 HB2 0.04 0.18 0.08 -0.04 2.15 2.41 2wv1A1 GLN 7 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 2wv1A1 GLN 7 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2wv1A1 GLN 7 HG3 0.02 -0.10 0.01 -0.04 2.39 2.28 2wv1A1 GLN 7 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 2wv1A1 GLN 7 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2wv1A1 THR 8 H 0.10 0.61 -0.11 -0.55 8.28 8.33 2wv1A1 THR 8 HA 0.08 0.06 0.43 -0.75 4.39 4.21 2wv1A1 THR 8 HB 0.27 0.08 0.11 -0.04 4.32 4.74 2wv1A1 THR 8 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 2wv1A1 MET 9 H 0.14 0.44 -0.25 -0.55 8.47 8.25 2wv1A1 MET 9 HA 0.37 -0.01 0.49 -0.75 4.52 4.63 2wv1A1 MET 9 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 2wv1A1 MET 9 HB3 0.16 -0.02 -0.01 -0.04 2.03 2.13 2wv1A1 MET 9 HG2 -0.24 -0.04 -0.04 -0.04 2.63 2.27 2wv1A1 MET 9 HG3 0.22 -0.02 -0.03 -0.04 2.56 2.70 2wv1A1 MET 9 HE3 -0.75 0.01 -0.04 -0.04 2.10 1.28 2wv1A1 GLU 10 H 0.10 0.59 0.05 -0.55 8.60 8.78 2wv1A1 GLU 10 HA 0.09 0.01 0.48 -0.75 4.29 4.12 2wv1A1 GLU 10 HB2 0.06 0.08 0.21 -0.04 2.09 2.39 2wv1A1 GLU 10 HB3 0.06 0.02 -0.02 -0.04 1.99 2.00 2wv1A1 GLU 10 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 2wv1A1 GLU 10 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2wv1A1 ASN 11 H 0.08 0.57 -0.18 -0.55 8.53 8.46 2wv1A1 ASN 11 HA 0.05 0.00 0.40 -0.75 4.76 4.46 2wv1A1 ASN 11 HB2 0.06 0.10 0.18 -0.04 2.88 3.17 2wv1A1 ASN 11 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 2wv1A1 ASN 11 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 2wv1A1 ASN 11 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 2wv1A1 ILE 12 H 0.12 0.54 -0.12 -0.55 8.25 8.25 2wv1A1 ILE 12 HA 0.01 0.00 0.43 -0.75 4.18 3.87 2wv1A1 ILE 12 HB 0.33 0.14 0.15 -0.04 1.89 2.48 2wv1A1 ILE 12 HG12 0.06 -0.10 -0.02 -0.04 1.49 1.38 2wv1A1 ILE 12 HG13 0.11 0.25 0.09 -0.04 1.21 1.62 2wv1A1 ILE 12 HG23 -0.09 -0.03 -0.18 -0.04 0.93 0.58 2wv1A1 ILE 12 HD13 0.21 -0.04 -0.10 -0.04 0.88 0.91 2wv1A1 LEU 13 H 0.10 0.71 -0.07 -0.55 8.37 8.56 2wv1A1 LEU 13 HA -0.06 -0.04 0.42 -0.75 4.35 3.92 2wv1A1 LEU 13 HB2 0.10 0.14 0.15 -0.04 1.64 1.99 2wv1A1 LEU 13 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 2wv1A1 LEU 13 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 2wv1A1 LEU 13 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.92 2wv1A1 LEU 13 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2wv1A1 LYS 14 H 0.09 0.59 -0.15 -0.55 8.42 8.41 2wv1A1 LYS 14 HA 0.06 0.02 0.42 -0.75 4.32 4.06 2wv1A1 LYS 14 HB2 0.08 0.14 0.13 -0.04 1.87 2.19 2wv1A1 LYS 14 HB3 0.02 0.09 0.08 -0.04 1.79 1.94 2wv1A1 LYS 14 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 2wv1A1 LYS 14 HG3 0.04 -0.01 0.06 -0.04 1.46 1.50 2wv1A1 LYS 14 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2wv1A1 LYS 14 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2wv1A1 LYS 14 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2wv1A1 LYS 14 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2wv1A1 ALA 15 H -0.00 0.56 -0.18 -0.55 8.40 8.23 2wv1A1 ALA 15 HA -0.05 0.02 0.38 -0.75 4.34 3.93 2wv1A1 ALA 15 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 2wv1A1 ALA 16 H -0.07 0.72 -0.06 -0.55 8.40 8.44 2wv1A1 ALA 16 HA -0.33 -0.09 0.31 -0.75 4.34 3.47 2wv1A1 ALA 16 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2wv1A1 LYS 17 H 0.01 0.65 -0.18 -0.55 8.42 8.35 2wv1A1 LYS 17 HA 0.04 -0.05 0.30 -0.75 4.32 3.85 2wv1A1 LYS 17 HB2 -0.15 0.12 0.16 -0.04 1.87 1.95 2wv1A1 LYS 17 HB3 -0.24 0.15 0.17 -0.04 1.79 1.84 2wv1A1 LYS 17 HG2 -0.23 -0.11 -0.07 -0.04 1.46 1.01 2wv1A1 LYS 17 HG3 -0.43 -0.00 0.02 -0.04 1.46 1.00 2wv1A1 LYS 17 HD2 -0.97 0.04 0.04 -0.04 1.69 0.76 2wv1A1 LYS 17 HD3 -0.39 -0.01 -0.02 -0.04 1.68 1.21 2wv1A1 LYS 17 HE2 -0.40 -0.15 0.04 -0.04 2.99 2.44 2wv1A1 LYS 17 HE3 -1.20 0.03 0.05 -0.04 2.99 1.83 2wv1A1 LYS 18 H -0.08 0.55 -0.15 -0.55 8.42 8.19 2wv1A1 LYS 18 HA -0.06 -0.01 0.37 -0.75 4.32 3.86 2wv1A1 LYS 18 HB2 -0.07 0.09 0.15 -0.04 1.87 2.01 2wv1A1 LYS 18 HB3 -0.06 0.10 0.18 -0.04 1.79 1.96 2wv1A1 LYS 18 HG2 -0.04 -0.04 -0.12 -0.04 1.46 1.22 2wv1A1 LYS 18 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2wv1A1 LYS 18 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 2wv1A1 LYS 18 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2wv1A1 LYS 18 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2wv1A1 LYS 18 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2wv1A1 LYS 19 H -0.09 0.68 -0.06 -0.55 8.42 8.40 2wv1A1 LYS 19 HA -0.05 0.02 0.22 -0.75 4.32 3.75 2wv1A1 LYS 19 HB2 -0.27 0.01 0.04 -0.04 1.87 1.61 2wv1A1 LYS 19 HB3 -0.17 -0.09 -0.08 -0.04 1.79 1.41 2wv1A1 LYS 19 HG2 -0.10 0.14 0.03 -0.04 1.46 1.49 2wv1A1 LYS 19 HG3 -0.13 -0.07 -0.18 -0.04 1.46 1.03 2wv1A1 LYS 19 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.55 2wv1A1 LYS 19 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 2wv1A1 LYS 19 HE2 -0.08 0.01 -0.12 -0.04 2.99 2.77 2wv1A1 LYS 19 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.76 2wv1A1 PHE 20 H -0.05 0.92 0.03 -0.55 8.34 8.70 2wv1A1 PHE 20 HA 0.06 0.05 0.37 -0.75 4.62 4.35 2wv1A1 PHE 20 HB2 0.10 0.26 0.05 -0.04 3.15 3.51 2wv1A1 PHE 20 HB3 0.27 -0.10 -0.12 -0.04 3.06 3.06 2wv1A1 PHE 20 HD2 0.10 0.09 -0.21 -0.04 7.28 7.22 2wv1A1 PHE 20 HE2 -0.08 0.09 -0.09 -0.04 7.38 7.26 2wv1A1 PHE 20 HZ -0.03 -0.07 -0.08 -0.04 7.32 7.10 2wv1A1 GLY 21 H 0.14 0.66 -0.21 -0.55 8.43 8.48 2wv1A1 GLY 21 HA2 0.12 -0.07 0.33 -0.51 4.01 3.88 2wv1A1 GLY 21 HA3 0.05 0.08 0.32 -0.51 4.01 3.96 2wv1A1 GLU 22 H 0.06 0.35 -0.34 -0.55 8.60 8.12 2wv1A1 GLU 22 HA 0.04 0.02 0.32 -0.75 4.29 3.91 2wv1A1 GLU 22 HB2 0.01 0.12 0.15 -0.04 2.09 2.34 2wv1A1 GLU 22 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 2wv1A1 GLU 22 HG2 0.00 -0.06 0.02 -0.04 2.34 2.27 2wv1A1 GLU 22 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2wv1A1 ARG 23 H 0.10 0.31 -0.09 -0.55 8.46 8.23 2wv1A1 ARG 23 HA 0.05 0.16 0.89 -0.75 4.34 4.70 2wv1A1 ARG 23 HB2 0.03 0.09 -0.11 -0.04 1.90 1.87 2wv1A1 ARG 23 HB3 0.03 -0.13 -0.09 -0.04 1.80 1.58 2wv1A1 ARG 23 HG2 0.01 -0.03 -0.25 -0.04 1.67 1.36 2wv1A1 ARG 23 HG3 0.00 0.00 -0.04 -0.04 1.67 1.60 2wv1A1 ARG 23 HD2 0.02 -0.08 0.06 -0.04 3.22 3.18 2wv1A1 ARG 23 HD3 0.03 0.18 0.10 -0.04 3.22 3.49 2wv1A1 GLY 24 H 0.16 0.57 0.05 -0.55 8.43 8.67 2wv1A1 GLY 24 HA2 0.20 0.09 0.34 -0.51 4.01 4.13 2wv1A1 GLY 24 HA3 0.13 0.01 0.52 -0.51 4.01 4.16 2wv1A1 TYR 25 H 0.12 0.12 0.14 -0.55 8.29 8.11 2wv1A1 TYR 25 HA -0.24 0.10 0.42 -0.75 4.56 4.08 2wv1A1 TYR 25 HB2 -0.76 0.02 0.10 -0.04 3.06 2.38 2wv1A1 TYR 25 HB3 -0.26 -0.04 0.12 -0.04 2.98 2.76 2wv1A1 TYR 25 HD2 -1.03 0.02 -0.08 -0.04 7.15 6.02 2wv1A1 TYR 25 HE2 -0.21 0.03 -0.11 -0.04 6.85 6.52 2wv1A1 GLU 26 H 0.08 0.07 -0.02 -0.55 8.60 8.18 2wv1A1 GLU 26 HA -0.07 0.06 0.33 -0.75 4.29 3.86 2wv1A1 GLU 26 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2wv1A1 GLU 26 HB3 0.02 0.04 -0.00 -0.04 1.99 2.00 2wv1A1 GLU 26 HG2 0.10 -0.07 0.07 -0.04 2.34 2.40 2wv1A1 GLU 26 HG3 0.05 0.05 0.04 -0.04 2.34 2.44 2wv1A1 GLY 27 H 0.03 0.20 -0.31 -0.55 8.43 7.81 2wv1A1 GLY 27 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 2wv1A1 GLY 27 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2wv1A1 THR 28 H -0.01 0.32 -0.70 -0.55 8.28 7.34 2wv1A1 THR 28 HA -0.07 0.08 0.88 -0.75 4.39 4.53 2wv1A1 THR 28 HB 0.10 0.07 -0.02 -0.04 4.32 4.42 2wv1A1 THR 28 HG23 -0.42 -0.04 -0.22 -0.04 1.22 0.50 2wv1A1 SER 29 H -0.10 0.11 0.12 -0.55 8.46 8.05 2wv1A1 SER 29 HA -0.09 0.27 0.88 -0.75 4.49 4.78 2wv1A1 SER 29 HB2 -0.05 -0.12 0.15 -0.04 3.95 3.88 2wv1A1 SER 29 HB3 -0.06 0.19 0.03 -0.04 3.93 4.05 2wv1A1 ILE 30 H -0.06 0.20 0.16 -0.55 8.25 7.99 2wv1A1 ILE 30 HA -0.10 0.15 0.50 -0.75 4.18 3.98 2wv1A1 ILE 30 HB -0.01 0.02 0.11 -0.04 1.89 1.97 2wv1A1 ILE 30 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 2wv1A1 ILE 30 HG13 -0.02 -0.03 0.00 -0.04 1.21 1.12 2wv1A1 ILE 30 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 2wv1A1 ILE 30 HD13 0.03 0.01 -0.15 -0.04 0.88 0.73 2wv1A1 GLN 31 H -0.05 0.09 -0.12 -0.55 8.47 7.85 2wv1A1 GLN 31 HA -0.04 0.03 0.38 -0.75 4.36 3.98 2wv1A1 GLN 31 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.11 2wv1A1 GLN 31 HB3 -0.03 0.10 -0.07 -0.04 2.02 1.98 2wv1A1 GLN 31 HG2 -0.02 0.09 0.02 -0.04 2.40 2.45 2wv1A1 GLN 31 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 2wv1A1 GLN 31 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2wv1A1 GLN 31 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2wv1A1 GLU 32 H -0.08 0.06 -0.23 -0.55 8.60 7.82 2wv1A1 GLU 32 HA -0.06 0.08 0.41 -0.75 4.29 3.97 2wv1A1 GLU 32 HB2 -0.11 0.05 0.14 -0.04 2.09 2.12 2wv1A1 GLU 32 HB3 -0.09 0.09 -0.01 -0.04 1.99 1.94 2wv1A1 GLU 32 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 2wv1A1 GLU 32 HG3 -0.06 -0.12 0.06 -0.04 2.34 2.19 2wv1A1 ILE 33 H -0.15 0.34 -0.19 -0.55 8.25 7.70 2wv1A1 ILE 33 HA -0.14 0.10 0.40 -0.75 4.18 3.78 2wv1A1 ILE 33 HB -0.16 0.02 0.10 -0.04 1.89 1.81 2wv1A1 ILE 33 HG12 -0.41 0.02 -0.10 -0.04 1.49 0.96 2wv1A1 ILE 33 HG13 -0.34 0.08 -0.01 -0.04 1.21 0.90 2wv1A1 ILE 33 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.54 2wv1A1 ILE 33 HD13 -0.77 -0.02 -0.12 -0.04 0.88 -0.07 2wv1A1 ALA 34 H -0.07 0.62 -0.07 -0.55 8.40 8.33 2wv1A1 ALA 34 HA -0.03 0.01 0.30 -0.75 4.34 3.86 2wv1A1 ALA 34 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.34 2wv1A1 LYS 35 H -0.05 0.59 -0.10 -0.55 8.42 8.31 2wv1A1 LYS 35 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 2wv1A1 LYS 35 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.84 2wv1A1 LYS 35 HB3 -0.04 0.10 0.14 -0.04 1.79 1.95 2wv1A1 LYS 35 HG2 -0.03 0.06 -0.19 -0.04 1.46 1.26 2wv1A1 LYS 35 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2wv1A1 LYS 35 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2wv1A1 LYS 35 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 2wv1A1 LYS 35 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2wv1A1 LYS 35 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2wv1A1 GLU 36 H -0.05 0.39 -0.28 -0.55 8.60 8.11 2wv1A1 GLU 36 HA -0.03 0.03 0.55 -0.75 4.29 4.08 2wv1A1 GLU 36 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.11 2wv1A1 GLU 36 HB3 -0.07 0.08 0.23 -0.04 1.99 2.19 2wv1A1 GLU 36 HG2 -0.06 -0.01 0.05 -0.04 2.34 2.28 2wv1A1 GLU 36 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 2wv1A1 ALA 37 H -0.04 0.55 -0.11 -0.55 8.40 8.25 2wv1A1 ALA 37 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2wv1A1 ALA 37 HB3 -0.01 -0.04 -0.04 -0.04 1.41 1.29 2wv1A1 LYS 38 H -0.02 0.22 -0.82 -0.55 8.42 7.25 2wv1A1 LYS 38 HA -0.02 -0.02 0.30 -0.75 4.32 3.82 2wv1A1 LYS 38 HB2 -0.01 0.08 0.03 -0.04 1.87 1.94 2wv1A1 LYS 38 HB3 -0.01 -0.11 0.18 -0.04 1.79 1.81 2wv1A1 LYS 38 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.37 2wv1A1 LYS 38 HG3 -0.01 0.21 -0.01 -0.04 1.46 1.61 2wv1A1 LYS 38 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 2wv1A1 LYS 38 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2wv1A1 LYS 38 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 2wv1A1 LYS 38 HE3 -0.01 0.13 0.02 -0.04 2.99 3.09 2wv1A1 VAL 39 H -0.02 0.56 -0.08 -0.55 8.24 8.14 2wv1A1 VAL 39 HA -0.03 0.18 0.70 -0.75 4.13 4.23 2wv1A1 VAL 39 HB -0.06 -0.15 0.04 -0.04 2.12 1.92 2wv1A1 VAL 39 HG13 -0.01 0.09 -0.14 -0.04 0.97 0.87 2wv1A1 VAL 39 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.73 2wv1A1 ASN 40 H -0.05 0.17 0.10 -0.55 8.53 8.19 2wv1A1 ASN 40 HA -0.03 0.13 0.53 -0.75 4.76 4.63 2wv1A1 ASN 40 HB2 -0.04 0.14 0.11 -0.04 2.88 3.06 2wv1A1 ASN 40 HB3 -0.06 -0.07 0.13 -0.04 2.79 2.75 2wv1A1 ASN 40 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 2wv1A1 ASN 40 HD22 -0.02 0.10 0.02 -0.04 7.74 7.79 2wv1A1 VAL 41 H -0.02 0.22 0.18 -0.55 8.24 8.07 2wv1A1 VAL 41 HA -0.02 0.12 0.23 -0.75 4.13 3.72 2wv1A1 VAL 41 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 2wv1A1 VAL 41 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 2wv1A1 VAL 41 HG23 -0.02 0.04 0.09 -0.04 0.95 1.02 2wv1A1 ALA 42 H -0.01 0.12 -0.12 -0.55 8.40 7.84 2wv1A1 ALA 42 HA 0.03 0.07 0.31 -0.75 4.34 4.00 2wv1A1 ALA 42 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2wv1A1 MET 43 H -0.05 0.06 -0.35 -0.55 8.47 7.58 2wv1A1 MET 43 HA -0.04 0.09 0.56 -0.75 4.52 4.37 2wv1A1 MET 43 HB2 -0.14 -0.01 0.07 -0.04 2.15 2.04 2wv1A1 MET 43 HB3 -0.16 0.06 0.12 -0.04 2.03 2.01 2wv1A1 MET 43 HG2 -0.89 0.03 -0.39 -0.04 2.63 1.34 2wv1A1 MET 43 HG3 -0.74 0.00 -0.02 -0.04 2.56 1.76 2wv1A1 MET 43 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.03 2wv1A1 ALA 44 H -0.06 0.61 -0.09 -0.55 8.40 8.31 2wv1A1 ALA 44 HA 0.04 0.06 0.27 -0.75 4.34 3.95 2wv1A1 ALA 44 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 2wv1A1 SER 45 H 0.06 0.66 -0.13 -0.55 8.46 8.50 2wv1A1 SER 45 HA 0.14 -0.06 0.24 -0.75 4.49 4.06 2wv1A1 SER 45 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 2wv1A1 SER 45 HB3 0.09 0.09 0.09 -0.04 3.93 4.16 2wv1A1 TYR 46 H 0.22 0.49 -0.25 -0.55 8.29 8.19 2wv1A1 TYR 46 HA 0.09 -0.01 0.47 -0.75 4.56 4.35 2wv1A1 TYR 46 HB2 0.07 0.02 0.16 -0.04 3.06 3.26 2wv1A1 TYR 46 HB3 0.13 0.07 0.19 -0.04 2.98 3.33 2wv1A1 TYR 46 HD2 0.18 -0.01 -0.04 -0.04 7.15 7.24 2wv1A1 TYR 46 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2wv1A1 TYR 47 H 0.30 0.70 -0.06 -0.55 8.29 8.68 2wv1A1 TYR 47 HA -0.22 0.01 0.37 -0.75 4.56 3.97 2wv1A1 TYR 47 HB2 0.01 0.10 0.07 -0.04 3.06 3.20 2wv1A1 TYR 47 HB3 -0.42 -0.02 -0.04 -0.04 2.98 2.46 2wv1A1 TYR 47 HD2 0.08 -0.02 -0.07 -0.04 7.15 7.09 2wv1A1 TYR 47 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.87 2wv1A1 PHE 48 H 0.24 0.29 -0.39 -0.55 8.34 7.93 2wv1A1 PHE 48 HA 0.03 0.21 0.77 -0.75 4.62 4.88 2wv1A1 PHE 48 HB2 0.08 0.01 -0.03 -0.04 3.15 3.17 2wv1A1 PHE 48 HB3 0.08 -0.06 0.00 -0.04 3.06 3.04 2wv1A1 PHE 48 HD2 0.08 0.07 -0.07 -0.04 7.28 7.32 2wv1A1 PHE 48 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2wv1A1 PHE 48 HZ 0.06 0.06 -0.02 -0.04 7.32 7.39 2wv1A1 ASN 49 H 0.00 0.35 -0.28 -0.55 8.53 8.07 2wv1A1 ASN 49 HA 0.03 0.01 0.38 -0.75 4.76 4.43 2wv1A1 ASN 49 HB2 -0.05 0.05 0.01 -0.04 2.88 2.85 2wv1A1 ASN 49 HB3 0.04 0.06 0.01 -0.04 2.79 2.86 2wv1A1 ASN 49 HD21 0.04 -0.04 0.05 -0.04 7.03 7.03 2wv1A1 ASN 49 HD22 0.03 0.03 0.04 -0.04 7.74 7.79 2wv1A1 GLY 50 H 0.15 0.43 -0.16 -0.55 8.43 8.30 2wv1A1 GLY 50 HA2 0.10 -0.05 0.30 -0.51 4.01 3.84 2wv1A1 GLY 50 HA3 0.09 0.14 0.51 -0.51 4.01 4.23 2wv1A1 LYS 51 H 0.08 0.15 0.15 -0.55 8.42 8.24 2wv1A1 LYS 51 HA 0.13 0.09 0.35 -0.75 4.32 4.15 2wv1A1 LYS 51 HB2 0.04 -0.07 0.16 -0.04 1.87 1.96 2wv1A1 LYS 51 HB3 0.06 0.00 0.15 -0.04 1.79 1.97 2wv1A1 LYS 51 HG2 0.14 0.02 -0.10 -0.04 1.46 1.47 2wv1A1 LYS 51 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 2wv1A1 LYS 51 HD2 -0.14 -0.09 0.07 -0.04 1.69 1.49 2wv1A1 LYS 51 HD3 -0.22 -0.05 -0.02 -0.04 1.68 1.35 2wv1A1 LYS 51 HE2 -1.56 -0.11 -0.01 -0.04 2.99 1.27 2wv1A1 LYS 51 HE3 -0.22 0.16 0.06 -0.04 2.99 2.95 2wv1A1 GLU 52 H 0.10 0.09 -0.06 -0.55 8.60 8.18 2wv1A1 GLU 52 HA 0.02 0.07 0.36 -0.75 4.29 3.98 2wv1A1 GLU 52 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2wv1A1 GLU 52 HB3 -0.04 0.07 0.04 -0.04 1.99 2.02 2wv1A1 GLU 52 HG2 -0.66 0.03 -0.09 -0.04 2.34 1.58 2wv1A1 GLU 52 HG3 -0.31 -0.04 0.01 -0.04 2.34 1.97 2wv1A1 ASN 53 H 0.03 0.17 -0.25 -0.55 8.53 7.94 2wv1A1 ASN 53 HA 0.06 0.01 0.44 -0.75 4.76 4.52 2wv1A1 ASN 53 HB2 0.13 0.37 0.03 -0.04 2.88 3.37 2wv1A1 ASN 53 HB3 0.17 -0.01 0.02 -0.04 2.79 2.93 2wv1A1 ASN 53 HD21 0.09 -0.10 0.05 -0.04 7.03 7.03 2wv1A1 ASN 53 HD22 0.09 0.48 0.18 -0.04 7.74 8.44 2wv1A1 LEU 54 H 0.12 0.56 -0.18 -0.55 8.37 8.32 2wv1A1 LEU 54 HA -0.05 0.03 0.38 -0.75 4.35 3.95 2wv1A1 LEU 54 HB2 0.02 0.01 -0.00 -0.04 1.64 1.62 2wv1A1 LEU 54 HB3 0.14 0.06 0.13 -0.04 1.64 1.93 2wv1A1 LEU 54 HG 0.16 0.01 -0.30 -0.04 1.64 1.46 2wv1A1 LEU 54 HD13 -0.78 0.00 -0.10 -0.04 0.93 0.02 2wv1A1 LEU 54 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 2wv1A1 TYR 55 H 0.21 0.58 -0.18 -0.55 8.29 8.35 2wv1A1 TYR 55 HA 0.05 -0.00 0.37 -0.75 4.56 4.22 2wv1A1 TYR 55 HB2 -0.06 0.04 0.10 -0.04 3.06 3.09 2wv1A1 TYR 55 HB3 -0.29 0.16 0.17 -0.04 2.98 2.98 2wv1A1 TYR 55 HD2 -0.96 0.02 -0.07 -0.04 7.15 6.11 2wv1A1 TYR 55 HE2 -0.17 -0.02 -0.11 -0.04 6.85 6.52 2wv1A1 TYR 56 H -0.14 0.48 -0.12 -0.55 8.29 7.96 2wv1A1 TYR 56 HA -0.05 -0.00 0.41 -0.75 4.56 4.16 2wv1A1 TYR 56 HB2 0.08 0.12 0.12 -0.04 3.06 3.34 2wv1A1 TYR 56 HB3 0.07 0.01 0.01 -0.04 2.98 3.03 2wv1A1 TYR 56 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2wv1A1 TYR 56 HE2 0.01 -0.07 -0.06 -0.04 6.85 6.69 2wv1A1 GLU 57 H 0.14 0.61 -0.16 -0.55 8.60 8.65 2wv1A1 GLU 57 HA 0.03 -0.02 0.49 -0.75 4.29 4.04 2wv1A1 GLU 57 HB2 0.08 0.10 0.13 -0.04 2.09 2.35 2wv1A1 GLU 57 HB3 0.17 -0.06 0.05 -0.04 1.99 2.11 2wv1A1 GLU 57 HG2 0.23 0.19 0.03 -0.04 2.34 2.75 2wv1A1 GLU 57 HG3 0.46 -0.02 -0.03 -0.04 2.34 2.71 2wv1A1 VAL 58 H 0.03 0.53 -0.20 -0.55 8.24 8.05 2wv1A1 VAL 58 HA 0.06 0.02 0.53 -0.75 4.13 3.99 2wv1A1 VAL 58 HB -0.02 0.23 0.15 -0.04 2.12 2.43 2wv1A1 VAL 58 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 2wv1A1 VAL 58 HG23 0.19 0.04 -0.03 -0.04 0.95 1.11 2wv1A1 PHE 59 H 0.06 0.40 -0.16 -0.55 8.34 8.09 2wv1A1 PHE 59 HA -0.20 0.04 0.54 -0.75 4.62 4.25 2wv1A1 PHE 59 HB2 -0.33 0.15 0.20 -0.04 3.15 3.13 2wv1A1 PHE 59 HB3 -0.52 -0.01 0.04 -0.04 3.06 2.52 2wv1A1 PHE 59 HD2 -0.38 0.12 0.01 -0.04 7.28 6.99 2wv1A1 PHE 59 HE2 -0.20 -0.01 -0.06 -0.04 7.38 7.07 2wv1A1 PHE 59 HZ 0.10 -0.08 -0.19 -0.04 7.32 7.11 2wv1A1 LYS 60 H -0.35 0.50 -0.03 -0.55 8.42 7.98 2wv1A1 LYS 60 HA -0.84 -0.00 0.42 -0.75 4.32 3.14 2wv1A1 LYS 60 HB2 -0.26 0.03 0.08 -0.04 1.87 1.68 2wv1A1 LYS 60 HB3 -0.13 0.04 0.17 -0.04 1.79 1.83 2wv1A1 LYS 60 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.24 2wv1A1 LYS 60 HG3 0.08 -0.03 0.03 -0.04 1.46 1.50 2wv1A1 LYS 60 HD2 0.11 -0.01 -0.03 -0.04 1.69 1.72 2wv1A1 LYS 60 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2wv1A1 LYS 60 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2wv1A1 LYS 60 HE3 0.07 -0.00 -0.02 -0.04 2.99 2.99 2wv1A1 LYS 61 H -0.21 0.57 -0.15 -0.55 8.42 8.08 2wv1A1 LYS 61 HA -0.23 0.01 0.49 -0.75 4.32 3.84 2wv1A1 LYS 61 HB2 -0.24 -0.07 0.10 -0.04 1.87 1.62 2wv1A1 LYS 61 HB3 -0.41 0.10 0.20 -0.04 1.79 1.63 2wv1A1 LYS 61 HG2 -1.09 -0.05 -0.05 -0.04 1.46 0.23 2wv1A1 LYS 61 HG3 -1.34 0.06 -0.29 -0.04 1.46 -0.15 2wv1A1 LYS 61 HD2 -0.28 0.01 0.04 -0.04 1.69 1.42 2wv1A1 LYS 61 HD3 -0.21 -0.04 -0.00 -0.04 1.68 1.39 2wv1A1 LYS 61 HE2 -0.22 -0.01 -0.02 -0.04 2.99 2.71 2wv1A1 LYS 61 HE3 -0.28 0.03 -0.02 -0.04 2.99 2.68 2wv1A1 TYR 62 H -0.14 0.50 -0.05 -0.55 8.29 8.05 2wv1A1 TYR 62 HA -0.01 0.19 0.84 -0.75 4.56 4.82 2wv1A1 TYR 62 HB2 -0.17 0.10 0.12 -0.04 3.06 3.07 2wv1A1 TYR 62 HB3 -0.10 -0.05 0.19 -0.04 2.98 2.98 2wv1A1 TYR 62 HD2 -0.09 0.07 0.07 -0.04 7.15 7.16 2wv1A1 TYR 62 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 2wv1A1 GLY 63 H -0.09 0.37 -0.17 -0.55 8.43 7.99 2wv1A1 GLY 63 HA2 0.09 0.04 0.55 -0.51 4.01 4.18 2wv1A1 GLY 63 HA3 -0.07 0.04 0.50 -0.51 4.01 3.97 2wv1A1 LEU 64 H -0.14 0.34 0.22 -0.55 8.37 8.24 2wv1A1 LEU 64 HA -0.42 0.22 0.73 -0.75 4.35 4.13 2wv1A1 LEU 64 HB2 -0.19 0.16 0.13 -0.04 1.64 1.71 2wv1A1 LEU 64 HB3 -0.29 -0.05 0.16 -0.04 1.64 1.42 2wv1A1 LEU 64 HG -1.00 -0.10 0.04 -0.04 1.64 0.54 2wv1A1 LEU 64 HD13 -0.78 0.02 -0.02 -0.04 0.93 0.11 2wv1A1 LEU 64 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.58 2wv1A1 ALA 65 H -0.04 0.14 -0.31 -0.55 8.40 7.64 2wv1A1 ALA 65 HA -0.01 0.02 0.51 -0.75 4.34 4.10 2wv1A1 ALA 65 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2wv1A1 ASN 66 H -0.07 0.14 -0.22 -0.55 8.53 7.84 2wv1A1 ASN 66 HA -0.04 0.01 0.13 -0.75 4.76 4.10 2wv1A1 ASN 66 HB2 -0.10 0.14 -0.29 -0.04 2.88 2.58 2wv1A1 ASN 66 HB3 -0.06 -0.06 -0.04 -0.04 2.79 2.60 2wv1A1 ASN 66 HD21 -0.16 0.04 -0.03 -0.04 7.03 6.84 2wv1A1 ASN 66 HD22 -0.14 -0.04 -0.09 -0.04 7.74 7.43 2wv1A1 LEU 68 HA -0.10 0.01 -0.17 -0.75 4.35 3.33 2wv1A1 LEU 68 HB2 -0.03 -0.09 -0.01 -0.04 1.64 1.46 2wv1A1 LEU 68 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.40 2wv1A1 LEU 68 HG -0.09 0.10 -0.37 -0.04 1.64 1.25 2wv1A1 LEU 68 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2wv1A1 LEU 68 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2wv1A1 PRO 69 HA -0.17 0.12 0.58 -0.51 4.44 4.46 2wv1A1 PRO 69 HB2 -0.26 -0.02 -0.07 -0.04 2.28 1.89 2wv1A1 PRO 69 HB3 -0.15 0.04 0.07 -0.04 2.02 1.94 2wv1A1 PRO 69 HG2 -0.80 -0.05 -0.09 -0.04 2.03 1.05 2wv1A1 PRO 69 HG3 -0.17 0.04 0.00 -0.04 2.03 1.86 2wv1A1 PRO 69 HD2 -0.30 0.08 0.11 -0.04 3.68 3.52 2wv1A1 PRO 69 HD3 -0.14 0.14 0.10 -0.04 3.65 3.71 2wv1A1 ASN 70 H -0.14 0.14 0.12 -0.55 8.53 8.10 2wv1A1 ASN 70 HA -0.14 0.17 0.80 -0.75 4.76 4.83 2wv1A1 ASN 70 HB2 -0.05 0.15 0.13 -0.04 2.88 3.06 2wv1A1 ASN 70 HB3 -0.04 -0.02 0.20 -0.04 2.79 2.89 2wv1A1 ASN 70 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2wv1A1 ASN 70 HD22 -0.01 0.12 0.04 -0.04 7.74 7.85 2wv1A1 PHE 71 H -0.08 0.30 0.10 -0.55 8.34 8.11 2wv1A1 PHE 71 HA 0.01 0.11 0.26 -0.75 4.62 4.24 2wv1A1 PHE 71 HB2 0.04 -0.03 0.08 -0.04 3.15 3.20 2wv1A1 PHE 71 HB3 0.05 0.03 0.05 -0.04 3.06 3.14 2wv1A1 PHE 71 HD2 0.15 -0.04 -0.02 -0.04 7.28 7.33 2wv1A1 PHE 71 HE2 0.07 0.03 -0.05 -0.04 7.38 7.38 2wv1A1 PHE 71 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 2wv1A1 LEU 72 H -0.04 0.12 -0.12 -0.55 8.37 7.79 2wv1A1 LEU 72 HA -0.24 0.07 0.36 -0.75 4.35 3.79 2wv1A1 LEU 72 HB2 -0.45 -0.03 0.04 -0.04 1.64 1.17 2wv1A1 LEU 72 HB3 -1.73 0.07 -0.08 -0.04 1.64 -0.14 2wv1A1 LEU 72 HG -0.19 -0.04 -0.03 -0.04 1.64 1.33 2wv1A1 LEU 72 HD13 -0.29 0.05 -0.12 -0.04 0.93 0.52 2wv1A1 LEU 72 HD23 -0.29 0.02 -0.12 -0.04 0.89 0.46 2wv1A1 GLU 73 H -0.10 0.08 -0.30 -0.55 8.60 7.74 2wv1A1 GLU 73 HA 0.24 0.04 0.27 -0.75 4.29 4.08 2wv1A1 GLU 73 HB2 0.15 -0.03 0.08 -0.04 2.09 2.25 2wv1A1 GLU 73 HB3 0.02 0.08 0.13 -0.04 1.99 2.18 2wv1A1 GLU 73 HG2 0.07 0.05 -0.21 -0.04 2.34 2.21 2wv1A1 GLU 73 HG3 0.13 -0.00 0.03 -0.04 2.34 2.45 2wv1A1 LYS 74 H 0.00 0.60 -0.11 -0.55 8.42 8.36 2wv1A1 LYS 74 HA 0.04 0.04 0.41 -0.75 4.32 4.05 2wv1A1 LYS 74 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 2wv1A1 LYS 74 HB3 0.09 0.03 0.00 -0.04 1.79 1.88 2wv1A1 LYS 74 HG2 0.07 0.00 -0.01 -0.04 1.46 1.49 2wv1A1 LYS 74 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2wv1A1 LYS 74 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 2wv1A1 LYS 74 HD3 0.18 -0.01 -0.08 -0.04 1.68 1.73 2wv1A1 LYS 74 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2wv1A1 LYS 74 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2wv1A1 ASN 75 H 0.04 0.37 -0.47 -0.55 8.53 7.93 2wv1A1 ASN 75 HA 0.06 0.22 0.92 -0.75 4.76 5.22 2wv1A1 ASN 75 HB2 0.04 0.08 0.06 -0.04 2.88 3.03 2wv1A1 ASN 75 HB3 0.05 -0.11 0.14 -0.04 2.79 2.82 2wv1A1 ASN 75 HD21 0.18 -0.04 -0.12 -0.04 7.03 7.02 2wv1A1 ASN 75 HD22 0.18 0.27 -0.02 -0.04 7.74 8.13 2wv1A1 GLN 76 H 0.10 0.41 -0.27 -0.55 8.47 8.17 2wv1A1 GLN 76 HA 0.15 0.05 0.29 -0.75 4.36 4.10 2wv1A1 GLN 76 HB2 0.07 0.17 -0.04 -0.04 2.15 2.31 2wv1A1 GLN 76 HB3 0.08 -0.03 0.17 -0.04 2.02 2.19 2wv1A1 GLN 76 HG2 0.06 0.04 -0.22 -0.04 2.40 2.24 2wv1A1 GLN 76 HG3 0.05 -0.02 -0.10 -0.04 2.39 2.28 2wv1A1 GLN 76 HE21 0.04 -0.04 0.00 -0.04 6.97 6.93 2wv1A1 GLN 76 HE22 0.05 0.05 -0.01 -0.04 7.69 7.73 2wv1A1 PHE 77 H 0.10 0.61 -0.17 -0.55 8.34 8.33 2wv1A1 PHE 77 HA 0.03 -0.10 0.15 -0.75 4.62 3.94 2wv1A1 PHE 77 HB2 0.01 0.10 -0.37 -0.04 3.15 2.85 2wv1A1 PHE 77 HB3 0.00 0.01 0.19 -0.04 3.06 3.22 2wv1A1 PHE 77 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 2wv1A1 PHE 77 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 2wv1A1 PHE 77 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 2wv1A1 ASN 78 H 0.06 0.43 -0.51 -0.55 8.53 7.96 2wv1A1 ASN 78 HA 0.02 0.22 0.78 -0.75 4.76 5.03 2wv1A1 ASN 78 HB2 0.04 0.14 0.09 -0.04 2.88 3.11 2wv1A1 ASN 78 HB3 0.03 0.06 0.20 -0.04 2.79 3.05 2wv1A1 ASN 78 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2wv1A1 ASN 78 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 2wv1A1 PRO 79 HA -0.02 0.00 0.25 -0.51 4.44 4.17 2wv1A1 PRO 79 HB2 -0.50 0.04 -0.01 -0.04 2.28 1.77 2wv1A1 PRO 79 HB3 -0.08 0.12 0.06 -0.04 2.02 2.07 2wv1A1 PRO 79 HG2 -0.15 0.12 -0.18 -0.04 2.03 1.77 2wv1A1 PRO 79 HG3 -0.04 0.02 -0.16 -0.04 2.03 1.81 2wv1A1 PRO 79 HD2 -0.11 0.09 0.15 -0.04 3.68 3.77 2wv1A1 PRO 79 HD3 -0.01 0.60 0.10 -0.04 3.65 4.30 2wv1A1 ILE 80 H -0.08 0.20 -0.20 -0.55 8.25 7.63 2wv1A1 ILE 80 HA 0.30 0.10 0.40 -0.75 4.18 4.21 2wv1A1 ILE 80 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 2wv1A1 ILE 80 HG12 0.26 0.05 -0.05 -0.04 1.49 1.71 2wv1A1 ILE 80 HG13 -0.19 -0.06 -0.03 -0.04 1.21 0.88 2wv1A1 ILE 80 HG23 0.11 0.01 -0.15 -0.04 0.93 0.87 2wv1A1 ILE 80 HD13 0.02 0.04 -0.00 -0.04 0.88 0.90 2wv1A1 ASN 81 H 0.04 0.13 -0.20 -0.55 8.53 7.96 2wv1A1 ASN 81 HA 0.05 0.04 0.44 -0.75 4.76 4.53 2wv1A1 ASN 81 HB2 0.04 0.17 0.13 -0.04 2.88 3.17 2wv1A1 ASN 81 HB3 0.05 0.02 0.03 -0.04 2.79 2.84 2wv1A1 ASN 81 HD21 0.03 0.00 0.02 -0.04 7.03 7.05 2wv1A1 ASN 81 HD22 0.04 0.10 0.05 -0.04 7.74 7.89 2wv1A1 ALA 82 H 0.04 0.51 -0.24 -0.55 8.40 8.17 2wv1A1 ALA 82 HA 0.09 0.07 0.31 -0.75 4.34 4.04 2wv1A1 ALA 82 HB3 0.04 -0.01 -0.17 -0.04 1.41 1.23 2wv1A1 LEU 83 H 0.11 0.71 -0.12 -0.55 8.37 8.51 2wv1A1 LEU 83 HA 0.01 -0.02 0.41 -0.75 4.35 3.98 2wv1A1 LEU 83 HB2 0.14 0.06 0.06 -0.04 1.64 1.86 2wv1A1 LEU 83 HB3 0.12 0.09 0.04 -0.04 1.64 1.86 2wv1A1 LEU 83 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 2wv1A1 LEU 83 HD13 -0.18 -0.02 -0.01 -0.04 0.93 0.68 2wv1A1 LEU 83 HD23 -0.33 0.01 -0.11 -0.04 0.89 0.42 2wv1A1 ARG 84 H 0.05 0.56 -0.25 -0.55 8.46 8.27 2wv1A1 ARG 84 HA 0.02 -0.03 0.40 -0.75 4.34 3.97 2wv1A1 ARG 84 HB2 0.05 -0.02 0.04 -0.04 1.90 1.92 2wv1A1 ARG 84 HB3 0.04 0.13 0.15 -0.04 1.80 2.08 2wv1A1 ARG 84 HG2 0.01 0.05 -0.22 -0.04 1.67 1.47 2wv1A1 ARG 84 HG3 0.02 -0.11 -0.03 -0.04 1.67 1.51 2wv1A1 ARG 84 HD2 0.03 0.03 -0.04 -0.04 3.22 3.21 2wv1A1 ARG 84 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.15 2wv1A1 GLU 85 H -0.03 0.57 -0.13 -0.55 8.60 8.46 2wv1A1 GLU 85 HA -0.07 0.01 0.41 -0.75 4.29 3.88 2wv1A1 GLU 85 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 2wv1A1 GLU 85 HB3 -0.12 0.02 0.11 -0.04 1.99 1.96 2wv1A1 GLU 85 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.17 2wv1A1 GLU 85 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2wv1A1 TYR 86 H -0.35 0.72 -0.02 -0.55 8.29 8.09 2wv1A1 TYR 86 HA -1.12 0.02 0.42 -0.75 4.56 3.12 2wv1A1 TYR 86 HB2 -0.45 -0.04 0.09 -0.04 3.06 2.62 2wv1A1 TYR 86 HB3 -0.21 0.05 0.18 -0.04 2.98 2.96 2wv1A1 TYR 86 HD2 0.10 0.03 -0.10 -0.04 7.15 7.14 2wv1A1 TYR 86 HE2 0.12 0.02 -0.02 -0.04 6.85 6.93 2wv1A1 LEU 87 H 0.06 0.89 -0.03 -0.55 8.37 8.74 2wv1A1 LEU 87 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 2wv1A1 LEU 87 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 2wv1A1 LEU 87 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.52 2wv1A1 LEU 87 HG 0.11 0.18 0.10 -0.04 1.64 1.98 2wv1A1 LEU 87 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 2wv1A1 LEU 87 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2wv1A1 THR 88 H -0.06 0.66 -0.18 -0.55 8.28 8.15 2wv1A1 THR 88 HA -0.01 -0.07 0.41 -0.75 4.39 3.97 2wv1A1 THR 88 HB -0.04 0.11 0.23 -0.04 4.32 4.58 2wv1A1 THR 88 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2wv1A1 VAL 89 H -0.12 0.74 0.03 -0.55 8.24 8.34 2wv1A1 VAL 89 HA 0.01 -0.00 0.43 -0.75 4.13 3.81 2wv1A1 VAL 89 HB -0.19 0.12 0.17 -0.04 2.12 2.17 2wv1A1 VAL 89 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2wv1A1 VAL 89 HG23 0.08 -0.01 0.03 -0.04 0.95 1.01 2wv1A1 PHE 90 H -0.07 0.54 -0.16 -0.55 8.34 8.10 2wv1A1 PHE 90 HA -0.10 0.06 0.38 -0.75 4.62 4.21 2wv1A1 PHE 90 HB2 -0.57 0.16 0.12 -0.04 3.15 2.81 2wv1A1 PHE 90 HB3 -0.20 -0.00 0.08 -0.04 3.06 2.90 2wv1A1 PHE 90 HD2 -0.35 -0.01 -0.04 -0.04 7.28 6.84 2wv1A1 PHE 90 HE2 0.21 -0.03 -0.05 -0.04 7.38 7.48 2wv1A1 PHE 90 HZ 0.24 -0.02 0.01 -0.04 7.32 7.50 2wv1A1 THR 91 H 0.07 0.67 0.04 -0.55 8.28 8.51 2wv1A1 THR 91 HA 0.08 0.07 0.46 -0.75 4.39 4.24 2wv1A1 THR 91 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 2wv1A1 THR 91 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 2wv1A1 THR 92 H 0.05 0.61 -0.13 -0.55 8.28 8.26 2wv1A1 THR 92 HA 0.03 -0.02 0.45 -0.75 4.39 4.10 2wv1A1 THR 92 HB 0.04 0.14 0.15 -0.04 4.32 4.62 2wv1A1 THR 92 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2wv1A1 HIS 93 H 0.16 0.44 -0.24 -0.55 8.41 8.22 2wv1A1 HIS 93 HA 0.01 0.02 0.41 -0.75 4.63 4.31 2wv1A1 HIS 93 HB2 -0.05 0.07 0.15 -0.04 3.26 3.39 2wv1A1 HIS 93 HB3 -0.01 0.08 0.15 -0.04 3.20 3.37 2wv1A1 HIS 93 HD2 0.03 -0.10 -0.18 -0.04 6.97 6.68 2wv1A1 HIS 93 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.67 2wv1A1 ILE 94 H 0.20 0.51 -0.08 -0.55 8.25 8.34 2wv1A1 ILE 94 HA 0.10 0.05 0.46 -0.75 4.18 4.04 2wv1A1 ILE 94 HB 0.09 0.07 0.20 -0.04 1.89 2.21 2wv1A1 ILE 94 HG12 0.42 0.17 0.08 -0.04 1.49 2.11 2wv1A1 ILE 94 HG13 0.14 0.14 0.06 -0.04 1.21 1.51 2wv1A1 ILE 94 HG23 0.03 -0.02 0.06 -0.04 0.93 0.96 2wv1A1 ILE 94 HD13 0.31 -0.05 -0.02 -0.04 0.88 1.08 2wv1A1 LYS 95 H 0.04 0.56 -0.17 -0.55 8.42 8.29 2wv1A1 LYS 95 HA 0.01 -0.03 0.40 -0.75 4.32 3.94 2wv1A1 LYS 95 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2wv1A1 LYS 95 HB3 0.01 0.13 0.15 -0.04 1.79 2.03 2wv1A1 LYS 95 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.50 2wv1A1 LYS 95 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 2wv1A1 LYS 95 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 2wv1A1 LYS 95 HD3 -0.00 0.07 -0.07 -0.04 1.68 1.64 2wv1A1 LYS 95 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2wv1A1 LYS 95 HE3 0.00 -0.03 0.01 -0.04 2.99 2.92 2wv1A1 GLU 96 H -0.05 0.37 -0.34 -0.55 8.60 8.03 2wv1A1 GLU 96 HA -0.06 0.05 0.59 -0.75 4.29 4.12 2wv1A1 GLU 96 HB2 -0.13 0.12 0.13 -0.04 2.09 2.17 2wv1A1 GLU 96 HB3 -0.09 -0.07 0.12 -0.04 1.99 1.91 2wv1A1 GLU 96 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 2wv1A1 GLU 96 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 2wv1A1 ASN 97 H -0.10 0.25 -0.42 -0.55 8.53 7.70 2wv1A1 ASN 97 HA -0.16 0.10 0.76 -0.75 4.76 4.70 2wv1A1 ASN 97 HB2 -0.23 0.09 0.25 -0.04 2.88 2.95 2wv1A1 ASN 97 HB3 -0.15 -0.17 0.24 -0.04 2.79 2.67 2wv1A1 ASN 97 HD21 -0.37 -0.08 -0.06 -0.04 7.03 6.48 2wv1A1 ASN 97 HD22 -0.63 0.29 -0.04 -0.04 7.74 7.32 2wv1A1 PRO 98 HA 0.00 0.14 0.41 -0.51 4.44 4.49 2wv1A1 PRO 98 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 2wv1A1 PRO 98 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 2wv1A1 PRO 98 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.93 2wv1A1 PRO 98 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2wv1A1 PRO 98 HD2 -0.09 0.11 -0.07 -0.04 3.68 3.59 2wv1A1 PRO 98 HD3 -0.05 0.35 -0.18 -0.04 3.65 3.73 2wv1A1 GLU 99 H -0.07 0.16 -0.39 -0.55 8.60 7.76 2wv1A1 GLU 99 HA 0.02 0.04 0.41 -0.75 4.29 4.00 2wv1A1 GLU 99 HB2 -0.12 0.04 0.01 -0.04 2.09 1.97 2wv1A1 GLU 99 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.88 2wv1A1 GLU 99 HG2 -0.03 0.28 0.05 -0.04 2.34 2.60 2wv1A1 GLU 99 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 2wv1A1 ILE 100 H -0.06 0.51 -0.12 -0.55 8.25 8.03 2wv1A1 ILE 100 HA -0.27 -0.01 0.37 -0.75 4.18 3.52 2wv1A1 ILE 100 HB 0.12 0.11 0.18 -0.04 1.89 2.26 2wv1A1 ILE 100 HG12 -0.07 0.01 0.10 -0.04 1.49 1.49 2wv1A1 ILE 100 HG13 0.10 0.31 -0.03 -0.04 1.21 1.55 2wv1A1 ILE 100 HG23 0.34 -0.02 -0.06 -0.04 0.93 1.15 2wv1A1 ILE 100 HD13 -0.40 -0.04 -0.14 -0.04 0.88 0.26 2wv1A1 GLY 101 H 0.07 0.26 -0.06 -0.55 8.43 8.16 2wv1A1 GLY 101 HA2 -0.08 -0.03 0.49 -0.51 4.01 3.88 2wv1A1 GLY 101 HA3 -0.03 0.18 0.45 -0.51 4.01 4.10 2wv1A1 THR 102 H 0.09 0.53 0.00 -0.55 8.28 8.35 2wv1A1 THR 102 HA 0.26 -0.02 0.26 -0.75 4.39 4.14 2wv1A1 THR 102 HB 0.12 -0.06 0.12 -0.04 4.32 4.46 2wv1A1 THR 102 HG23 0.08 0.12 0.10 -0.04 1.22 1.48 2wv1A1 LEU 103 H 0.19 0.69 -0.20 -0.55 8.37 8.50 2wv1A1 LEU 103 HA 0.29 -0.03 0.60 -0.75 4.35 4.45 2wv1A1 LEU 103 HB2 0.24 0.26 0.12 -0.04 1.64 2.22 2wv1A1 LEU 103 HB3 0.54 -0.13 -0.04 -0.04 1.64 1.97 2wv1A1 LEU 103 HG 0.19 0.05 -0.05 -0.04 1.64 1.80 2wv1A1 LEU 103 HD13 0.12 -0.01 -0.19 -0.04 0.93 0.81 2wv1A1 LEU 103 HD23 0.35 -0.00 -0.08 -0.04 0.89 1.12 2wv1A1 ALA 104 H 0.37 0.76 -0.02 -0.55 8.40 8.96 2wv1A1 ALA 104 HA 0.31 -0.05 0.40 -0.75 4.34 4.25 2wv1A1 ALA 104 HB3 0.10 0.06 0.13 -0.04 1.41 1.66 2wv1A1 TYR 105 H 0.46 0.39 -0.50 -0.55 8.29 8.09 2wv1A1 TYR 105 HA 0.20 0.00 0.42 -0.75 4.56 4.43 2wv1A1 TYR 105 HB2 0.44 0.00 0.08 -0.04 3.06 3.54 2wv1A1 TYR 105 HB3 0.20 0.26 0.23 -0.04 2.98 3.63 2wv1A1 TYR 105 HD2 -0.20 0.01 -0.04 -0.04 7.15 6.88 2wv1A1 TYR 105 HE2 -0.15 0.00 -0.05 -0.04 6.85 6.61 2wv1A1 GLU 106 H 0.33 0.51 0.15 -0.55 8.60 9.05 2wv1A1 GLU 106 HA -0.04 0.03 0.37 -0.75 4.29 3.89 2wv1A1 GLU 106 HB2 0.19 0.10 0.20 -0.04 2.09 2.54 2wv1A1 GLU 106 HB3 0.17 0.06 0.16 -0.04 1.99 2.33 2wv1A1 GLU 106 HG2 0.04 -0.04 0.11 -0.04 2.34 2.40 2wv1A1 GLU 106 HG3 0.09 0.06 0.11 -0.04 2.34 2.55 2wv1A1 GLU 107 H 0.09 0.20 -1.20 -0.55 8.60 7.14 2wv1A1 GLU 107 HA -0.01 -0.03 0.48 -0.75 4.29 3.98 2wv1A1 GLU 107 HB2 0.10 0.22 0.02 -0.04 2.09 2.38 2wv1A1 GLU 107 HB3 0.03 -0.20 -0.04 -0.04 1.99 1.75 2wv1A1 GLU 107 HG2 0.20 0.20 -0.06 -0.04 2.34 2.63 2wv1A1 GLU 107 HG3 0.21 0.02 -0.13 -0.04 2.34 2.40 2wv1A1 ILE 108 H 0.03 0.70 0.37 -0.55 8.25 8.80 2wv1A1 ILE 108 HA 0.00 -0.00 0.65 -0.75 4.18 4.07 2wv1A1 ILE 108 HB 0.05 -0.00 0.19 -0.04 1.89 2.09 2wv1A1 ILE 108 HG12 0.08 -0.05 0.07 -0.04 1.49 1.55 2wv1A1 ILE 108 HG13 0.08 -0.02 0.10 -0.04 1.21 1.33 2wv1A1 ILE 108 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2wv1A1 ILE 108 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 2wv1A1 ILE 109 H -0.23 0.40 -0.43 -0.55 8.25 7.43 2wv1A1 ILE 109 HA -0.14 0.15 0.67 -0.75 4.18 4.11 2wv1A1 ILE 109 HB -0.51 0.10 0.00 -0.04 1.89 1.44 2wv1A1 ILE 109 HG12 -0.25 -0.01 -0.04 -0.04 1.49 1.14 2wv1A1 ILE 109 HG13 -0.17 0.02 -0.02 -0.04 1.21 1.00 2wv1A1 ILE 109 HG23 -0.13 -0.00 -0.16 -0.04 0.93 0.60 2wv1A1 ILE 109 HD13 -0.73 -0.03 -0.16 -0.04 0.88 -0.09 2wv1A1 LYS 110 H -0.10 0.45 0.18 -0.55 8.42 8.40 2wv1A1 LYS 110 HA -0.04 0.07 0.48 -0.75 4.32 4.08 2wv1A1 LYS 110 HB2 -0.04 0.20 0.26 -0.04 1.87 2.26 2wv1A1 LYS 110 HB3 -0.03 -0.15 0.10 -0.04 1.79 1.67 2wv1A1 LYS 110 HG2 -0.02 -0.06 0.08 -0.04 1.46 1.42 2wv1A1 LYS 110 HG3 -0.02 0.05 0.12 -0.04 1.46 1.56 2wv1A1 LYS 110 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 2wv1A1 LYS 110 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.60 2wv1A1 LYS 110 HE2 0.03 -0.04 0.04 -0.04 2.99 2.97 2wv1A1 LYS 110 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2wv1A1 GLU 111 H -0.05 0.13 -0.93 -0.55 8.60 7.21 2wv1A1 GLU 111 HA -0.02 0.03 0.25 -0.75 4.29 3.79 2wv1A1 GLU 111 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 2wv1A1 GLU 111 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.02 2wv1A1 GLU 111 HG2 -0.02 0.05 0.05 -0.04 2.34 2.38 2wv1A1 GLU 111 HG3 -0.03 0.21 -0.10 -0.04 2.34 2.38 2wv1A1 SER 112 H -0.02 0.10 -0.13 -0.55 8.46 7.86 2wv1A1 SER 112 HA -0.02 0.25 0.24 -0.75 4.49 4.20 2wv1A1 SER 112 HB2 -0.07 -0.29 0.14 -0.04 3.95 3.69 2wv1A1 SER 112 HB3 -0.05 0.15 0.06 -0.04 3.93 4.05 2wv1A1 ALA 113 H -0.02 0.20 0.17 -0.55 8.40 8.20 2wv1A1 ALA 113 HA -0.01 0.16 0.59 -0.75 4.34 4.33 2wv1A1 ALA 113 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2wv1A1 ARG 114 H -0.04 0.01 -0.28 -0.55 8.46 7.60 2wv1A1 ARG 114 HA 0.18 0.14 0.29 -0.75 4.34 4.20 2wv1A1 ARG 114 HB2 -0.07 -0.03 0.02 -0.04 1.90 1.77 2wv1A1 ARG 114 HB3 0.14 0.07 -0.07 -0.04 1.80 1.90 2wv1A1 ARG 114 HG2 -0.16 0.06 -0.03 -0.04 1.67 1.49 2wv1A1 ARG 114 HG3 -0.21 -0.07 -0.00 -0.04 1.67 1.34 2wv1A1 ARG 114 HD2 -1.10 0.05 -0.03 -0.04 3.22 2.10 2wv1A1 ARG 114 HD3 -1.64 0.01 -0.02 -0.04 3.22 1.53 2wv1A1 LEU 115 H -0.02 0.09 -0.27 -0.55 8.37 7.64 2wv1A1 LEU 115 HA -0.03 0.04 0.29 -0.75 4.35 3.91 2wv1A1 LEU 115 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 2wv1A1 LEU 115 HB3 -0.02 0.17 0.00 -0.04 1.64 1.75 2wv1A1 LEU 115 HG 0.00 -0.01 -0.24 -0.04 1.64 1.35 2wv1A1 LEU 115 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 2wv1A1 LEU 115 HD23 0.01 0.05 0.00 -0.04 0.89 0.91 2wv1A1 GLU 116 H -0.04 0.28 -0.30 -0.55 8.60 7.99 2wv1A1 GLU 116 HA -0.06 0.01 0.30 -0.75 4.29 3.79 2wv1A1 GLU 116 HB2 -0.06 0.14 0.04 -0.04 2.09 2.16 2wv1A1 GLU 116 HB3 -0.07 -0.00 -0.01 -0.04 1.99 1.87 2wv1A1 GLU 116 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 2wv1A1 GLU 116 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2wv1A1 LYS 117 H -0.17 0.24 -0.41 -0.55 8.42 7.53 2wv1A1 LYS 117 HA -0.27 0.12 0.61 -0.75 4.32 4.02 2wv1A1 LYS 117 HB2 -0.83 0.03 0.06 -0.04 1.87 1.10 2wv1A1 LYS 117 HB3 -0.86 -0.02 0.07 -0.04 1.79 0.94 2wv1A1 LYS 117 HG2 -0.20 0.00 -0.09 -0.04 1.46 1.13 2wv1A1 LYS 117 HG3 -0.16 0.08 -0.00 -0.04 1.46 1.34 2wv1A1 LYS 117 HD2 -0.34 -0.02 -0.03 -0.04 1.69 1.26 2wv1A1 LYS 117 HD3 -0.18 0.01 -0.01 -0.04 1.68 1.46 2wv1A1 LYS 117 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2wv1A1 LYS 117 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2wv1A1 ILE 118 H -0.19 0.41 -0.06 -0.55 8.25 7.86 2wv1A1 ILE 118 HA -0.11 0.19 0.94 -0.75 4.18 4.45 2wv1A1 ILE 118 HB -0.83 -0.03 -0.01 -0.04 1.89 0.99 2wv1A1 ILE 118 HG12 -0.15 0.13 -0.02 -0.04 1.49 1.42 2wv1A1 ILE 118 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.09 2wv1A1 ILE 118 HG23 -0.64 -0.00 -0.08 -0.04 0.93 0.16 2wv1A1 ILE 118 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.43 2wv1A1 LYS 119 H -0.11 0.61 -0.01 -0.55 8.42 8.36 2wv1A1 LYS 119 HA 0.11 -0.02 0.35 -0.75 4.32 4.01 2wv1A1 LYS 119 HB2 -0.10 0.23 0.10 -0.04 1.87 2.06 2wv1A1 LYS 119 HB3 -0.04 -0.13 -0.02 -0.04 1.79 1.56 2wv1A1 LYS 119 HG2 0.05 -0.06 0.00 -0.04 1.46 1.41 2wv1A1 LYS 119 HG3 -0.02 0.15 -0.11 -0.04 1.46 1.43 2wv1A1 LYS 119 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 2wv1A1 LYS 119 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2wv1A1 LYS 119 HE2 -0.05 0.06 0.06 -0.04 2.99 3.02 2wv1A1 LYS 119 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 2wv1A1 PRO 120 HA -0.28 -0.08 0.30 -0.51 4.44 3.87 2wv1A1 PRO 120 HB2 -0.95 0.11 -0.10 -0.04 2.28 1.30 2wv1A1 PRO 120 HB3 -0.43 -0.01 0.09 -0.04 2.02 1.64 2wv1A1 PRO 120 HG2 -0.34 0.11 0.02 -0.04 2.03 1.78 2wv1A1 PRO 120 HG3 -0.24 -0.02 0.05 -0.04 2.03 1.78 2wv1A1 PRO 120 HD2 -0.27 0.10 -0.53 -0.04 3.68 2.94 2wv1A1 PRO 120 HD3 -0.18 0.13 0.06 -0.04 3.65 3.62 2wv1A1 TYR 121 H -0.46 0.64 -0.77 -0.55 8.29 7.16 2wv1A1 TYR 121 HA -0.28 0.16 0.83 -0.75 4.56 4.52 2wv1A1 TYR 121 HB2 -0.51 0.09 0.10 -0.04 3.06 2.70 2wv1A1 TYR 121 HB3 -0.29 -0.16 0.20 -0.04 2.98 2.69 2wv1A1 TYR 121 HD2 -0.21 0.04 0.02 -0.04 7.15 6.96 2wv1A1 TYR 121 HE2 -0.12 0.05 0.01 -0.04 6.85 6.75 2wv1A1 PHE 122 H -0.29 0.42 0.06 -0.55 8.34 7.99 2wv1A1 PHE 122 HA -0.23 0.11 0.43 -0.75 4.62 4.18 2wv1A1 PHE 122 HB2 -0.48 -0.01 0.02 -0.04 3.15 2.64 2wv1A1 PHE 122 HB3 -0.80 -0.06 0.06 -0.04 3.06 2.23 2wv1A1 PHE 122 HD2 0.01 -0.04 0.06 -0.04 7.28 7.27 2wv1A1 PHE 122 HE2 0.11 -0.03 -0.08 -0.04 7.38 7.34 2wv1A1 PHE 122 HZ 0.47 0.03 -0.04 -0.04 7.32 7.73 2wv1A1 ILE 123 H -0.16 0.40 0.09 -0.55 8.25 8.02 2wv1A1 ILE 123 HA -0.12 0.02 0.37 -0.75 4.18 3.70 2wv1A1 ILE 123 HB -0.12 0.04 0.01 -0.04 1.89 1.78 2wv1A1 ILE 123 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 2wv1A1 ILE 123 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.05 2wv1A1 ILE 123 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2wv1A1 ILE 123 HD13 -0.06 0.02 -0.07 -0.04 0.88 0.72 2wv1A1 GLY 124 H -0.12 0.17 -0.43 -0.55 8.43 7.51 2wv1A1 GLY 124 HA2 -0.01 0.03 0.30 -0.51 4.01 3.81 2wv1A1 GLY 124 HA3 -0.05 0.20 0.22 -0.51 4.01 3.88 2wv1A1 SER 125 H -0.01 0.19 -0.14 -0.55 8.46 7.96 2wv1A1 SER 125 HA 0.28 0.11 0.57 -0.75 4.49 4.69 2wv1A1 SER 125 HB2 0.73 -0.07 -0.01 -0.04 3.95 4.56 2wv1A1 SER 125 HB3 0.07 0.10 0.10 -0.04 3.93 4.15 2wv1A1 PHE 126 H 0.15 0.45 -0.28 -0.55 8.34 8.10 2wv1A1 PHE 126 HA 0.09 -0.00 0.21 -0.75 4.62 4.16 2wv1A1 PHE 126 HB2 0.06 0.13 0.09 -0.04 3.15 3.40 2wv1A1 PHE 126 HB3 0.02 -0.07 0.00 -0.04 3.06 2.97 2wv1A1 PHE 126 HD2 0.15 -0.06 -0.13 -0.04 7.28 7.20 2wv1A1 PHE 126 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 2wv1A1 PHE 126 HZ -0.15 0.03 -0.03 -0.04 7.32 7.13 2wv1A1 GLU 127 H 0.14 0.50 -0.12 -0.55 8.60 8.57 2wv1A1 GLU 127 HA 0.05 0.01 0.58 -0.75 4.29 4.19 2wv1A1 GLU 127 HB2 0.05 0.16 0.13 -0.04 2.09 2.39 2wv1A1 GLU 127 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 2wv1A1 GLU 127 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 2wv1A1 GLU 127 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 2wv1A1 GLN 128 H 0.10 0.41 -0.26 -0.55 8.47 8.17 2wv1A1 GLN 128 HA 0.02 0.00 0.57 -0.75 4.36 4.20 2wv1A1 GLN 128 HB2 0.09 0.09 0.14 -0.04 2.15 2.43 2wv1A1 GLN 128 HB3 0.20 0.23 0.25 -0.04 2.02 2.66 2wv1A1 GLN 128 HG2 0.40 0.05 -0.02 -0.04 2.40 2.78 2wv1A1 GLN 128 HG3 0.10 -0.18 -0.00 -0.04 2.39 2.26 2wv1A1 GLN 128 HE21 -0.09 0.34 -0.06 -0.04 6.97 7.11 2wv1A1 GLN 128 HE22 0.12 0.07 0.02 -0.04 7.69 7.86 2wv1A1 LEU 129 H -0.06 0.70 0.00 -0.55 8.37 8.46 2wv1A1 LEU 129 HA -0.55 -0.01 0.44 -0.75 4.35 3.47 2wv1A1 LEU 129 HB2 -0.41 0.06 0.07 -0.04 1.64 1.32 2wv1A1 LEU 129 HB3 -0.12 0.17 0.16 -0.04 1.64 1.81 2wv1A1 LEU 129 HG -0.32 -0.03 -0.24 -0.04 1.64 1.02 2wv1A1 LEU 129 HD13 -0.45 -0.02 -0.01 -0.04 0.93 0.40 2wv1A1 LEU 129 HD23 -0.24 0.00 -0.04 -0.04 0.89 0.56 2wv1A1 LYS 130 H -0.07 0.67 -0.09 -0.55 8.42 8.38 2wv1A1 LYS 130 HA -0.12 -0.03 0.43 -0.75 4.32 3.84 2wv1A1 LYS 130 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 2wv1A1 LYS 130 HB3 -0.01 0.17 0.16 -0.04 1.79 2.07 2wv1A1 LYS 130 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 2wv1A1 LYS 130 HG3 -0.03 -0.09 0.03 -0.04 1.46 1.32 2wv1A1 LYS 130 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2wv1A1 LYS 130 HD3 0.01 0.05 0.00 -0.04 1.68 1.70 2wv1A1 LYS 130 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2wv1A1 LYS 130 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2wv1A1 GLU 131 H -0.03 0.48 -0.37 -0.55 8.60 8.13 2wv1A1 GLU 131 HA 0.02 0.00 0.33 -0.75 4.29 3.89 2wv1A1 GLU 131 HB2 -0.01 0.12 0.24 -0.04 2.09 2.40 2wv1A1 GLU 131 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 2wv1A1 GLU 131 HG2 0.03 -0.05 0.03 -0.04 2.34 2.32 2wv1A1 GLU 131 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2wv1A1 ILE 132 H -0.07 0.66 -0.04 -0.55 8.25 8.25 2wv1A1 ILE 132 HA -0.01 -0.04 0.43 -0.75 4.18 3.80 2wv1A1 ILE 132 HB -0.13 0.15 0.14 -0.04 1.89 2.01 2wv1A1 ILE 132 HG12 -0.02 -0.13 -0.05 -0.04 1.49 1.25 2wv1A1 ILE 132 HG13 -0.05 0.13 0.06 -0.04 1.21 1.31 2wv1A1 ILE 132 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.84 2wv1A1 ILE 132 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 2wv1A1 LEU 133 H -0.05 0.63 -0.22 -0.55 8.37 8.19 2wv1A1 LEU 133 HA 0.30 0.01 0.23 -0.75 4.35 4.13 2wv1A1 LEU 133 HB2 -0.14 0.09 0.13 -0.04 1.64 1.68 2wv1A1 LEU 133 HB3 -0.24 -0.06 -0.05 -0.04 1.64 1.24 2wv1A1 LEU 133 HG -0.26 0.08 -0.00 -0.04 1.64 1.42 2wv1A1 LEU 133 HD13 -0.45 -0.03 -0.16 -0.04 0.93 0.25 2wv1A1 LEU 133 HD23 -0.55 -0.01 -0.09 -0.04 0.89 0.20 2wv1A1 GLN 134 H 0.08 0.65 -0.06 -0.55 8.47 8.60 2wv1A1 GLN 134 HA 0.25 0.00 0.41 -0.75 4.36 4.26 2wv1A1 GLN 134 HB2 0.07 0.07 0.14 -0.04 2.15 2.39 2wv1A1 GLN 134 HB3 0.09 -0.03 0.06 -0.04 2.02 2.10 2wv1A1 GLN 134 HG2 0.17 -0.08 0.02 -0.04 2.40 2.46 2wv1A1 GLN 134 HG3 0.06 0.24 0.11 -0.04 2.39 2.76 2wv1A1 GLN 134 HE21 0.05 -0.00 0.00 -0.04 6.97 6.98 2wv1A1 GLN 134 HE22 0.09 -0.06 0.01 -0.04 7.69 7.70 2wv1A1 GLU 135 H 0.09 0.65 -0.14 -0.55 8.60 8.66 2wv1A1 GLU 135 HA 0.07 0.02 0.47 -0.75 4.29 4.10 2wv1A1 GLU 135 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 2wv1A1 GLU 135 HB3 0.02 0.04 0.16 -0.04 1.99 2.18 2wv1A1 GLU 135 HG2 0.16 -0.07 -0.02 -0.04 2.34 2.37 2wv1A1 GLU 135 HG3 0.08 0.02 -0.10 -0.04 2.34 2.30 2wv1A1 GLY 136 H 0.10 0.64 -0.11 -0.55 8.43 8.51 2wv1A1 GLY 136 HA2 -0.35 -0.02 0.38 -0.51 4.01 3.51 2wv1A1 GLY 136 HA3 -0.61 0.06 0.25 -0.51 4.01 3.20 2wv1A1 GLU 137 H 0.18 0.53 -0.14 -0.55 8.60 8.62 2wv1A1 GLU 137 HA -0.14 0.24 0.52 -0.75 4.29 4.15 2wv1A1 GLU 137 HB2 -0.37 -0.05 -0.00 -0.04 2.09 1.63 2wv1A1 GLU 137 HB3 0.11 0.02 0.17 -0.04 1.99 2.26 2wv1A1 GLU 137 HG2 -0.08 0.03 -0.26 -0.04 2.34 1.99 2wv1A1 GLU 137 HG3 -0.24 0.04 -0.00 -0.04 2.34 2.10 2wv1A1 LYS 138 H 0.02 0.65 -0.02 -0.55 8.42 8.51 2wv1A1 LYS 138 HA -0.02 0.01 0.43 -0.75 4.32 3.99 2wv1A1 LYS 138 HB2 0.02 -0.07 0.14 -0.04 1.87 1.92 2wv1A1 LYS 138 HB3 0.03 0.11 0.25 -0.04 1.79 2.13 2wv1A1 LYS 138 HG2 0.01 0.04 -0.22 -0.04 1.46 1.25 2wv1A1 LYS 138 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 2wv1A1 LYS 138 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2wv1A1 LYS 138 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 2wv1A1 LYS 138 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2wv1A1 LYS 138 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2wv1A1 GLN 139 H -0.05 0.49 -0.14 -0.55 8.47 8.22 2wv1A1 GLN 139 HA -0.03 0.06 0.59 -0.75 4.36 4.23 2wv1A1 GLN 139 HB2 -0.10 -0.02 0.13 -0.04 2.15 2.12 2wv1A1 GLN 139 HB3 -0.06 -0.05 0.14 -0.04 2.02 2.01 2wv1A1 GLN 139 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.41 2wv1A1 GLN 139 HG3 0.01 0.04 0.05 -0.04 2.39 2.46 2wv1A1 GLN 139 HE21 0.13 0.49 0.18 -0.04 6.97 7.73 2wv1A1 GLN 139 HE22 0.12 -0.09 0.04 -0.04 7.69 7.72 2wv1A1 GLY 140 H -0.09 0.35 -0.66 -0.55 8.43 7.49 2wv1A1 GLY 140 HA2 -0.08 0.11 0.35 -0.51 4.01 3.88 2wv1A1 GLY 140 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 2wv1A1 VAL 141 H -0.23 0.39 -0.03 -0.55 8.24 7.82 2wv1A1 VAL 141 HA -0.07 0.21 0.82 -0.75 4.13 4.33 2wv1A1 VAL 141 HB -0.17 -0.07 0.08 -0.04 2.12 1.92 2wv1A1 VAL 141 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.77 2wv1A1 VAL 141 HG23 -0.65 -0.02 -0.04 -0.04 0.95 0.20 2wv1A1 PHE 142 H -0.28 0.27 -0.18 -0.55 8.34 7.60 2wv1A1 PHE 142 HA -0.05 0.33 0.72 -0.75 4.62 4.86 2wv1A1 PHE 142 HB2 0.08 -0.08 -0.26 -0.04 3.15 2.86 2wv1A1 PHE 142 HB3 0.30 0.01 -0.12 -0.04 3.06 3.20 2wv1A1 PHE 142 HD2 0.10 0.20 -0.12 -0.04 7.28 7.43 2wv1A1 PHE 142 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 2wv1A1 PHE 142 HZ 0.00 0.02 -0.31 -0.04 7.32 6.99 2wv1A1 HIS 143 H 0.26 0.76 0.23 -0.55 8.41 9.12 2wv1A1 HIS 143 HA -0.16 0.04 0.79 -0.75 4.63 4.55 2wv1A1 HIS 143 HB2 0.09 0.17 -0.02 -0.04 3.26 3.46 2wv1A1 HIS 143 HB3 0.02 -0.07 -0.01 -0.04 3.20 3.09 2wv1A1 HIS 143 HD2 0.10 0.08 -0.44 -0.04 6.97 6.66 2wv1A1 HIS 143 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2wv1A1 PHE 144 H -0.32 0.29 0.12 -0.55 8.34 7.88 2wv1A1 PHE 144 HA 0.23 0.20 0.64 -0.75 4.62 4.94 2wv1A1 PHE 144 HB2 0.27 -0.15 0.01 -0.04 3.15 3.23 2wv1A1 PHE 144 HB3 0.22 0.19 -0.07 -0.04 3.06 3.37 2wv1A1 PHE 144 HD2 0.08 -0.01 -0.50 -0.04 7.28 6.81 2wv1A1 PHE 144 HE2 0.09 -0.01 -0.19 -0.04 7.38 7.23 2wv1A1 PHE 144 HZ 0.05 0.00 -0.26 -0.04 7.32 7.07 2wv1A1 PHE 145 H 0.51 0.14 0.13 -0.55 8.34 8.57 2wv1A1 PHE 145 HA 0.10 0.13 0.44 -0.75 4.62 4.54 2wv1A1 PHE 145 HB2 -0.02 0.07 0.14 -0.04 3.15 3.30 2wv1A1 PHE 145 HB3 0.02 -0.12 0.19 -0.04 3.06 3.11 2wv1A1 PHE 145 HD2 -0.01 -0.03 0.02 -0.04 7.28 7.21 2wv1A1 PHE 145 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.33 2wv1A1 PHE 145 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2wv1A1 SER 146 H 0.43 0.18 0.07 -0.55 8.46 8.60 2wv1A1 SER 146 HA 0.09 0.26 0.65 -0.75 4.49 4.73 2wv1A1 SER 146 HB2 -0.10 0.04 0.12 -0.04 3.95 3.97 2wv1A1 SER 146 HB3 -0.54 0.15 -0.25 -0.04 3.93 3.25 2wv1A1 ILE 147 H 0.09 0.25 0.13 -0.55 8.25 8.18 2wv1A1 ILE 147 HA -0.38 0.14 0.43 -0.75 4.18 3.61 2wv1A1 ILE 147 HB 0.08 0.09 0.08 -0.04 1.89 2.10 2wv1A1 ILE 147 HG12 -0.05 0.05 0.01 -0.04 1.49 1.46 2wv1A1 ILE 147 HG13 -0.15 -0.05 -0.08 -0.04 1.21 0.89 2wv1A1 ILE 147 HG23 0.02 0.02 0.08 -0.04 0.93 1.00 2wv1A1 ILE 147 HD13 -0.23 0.01 0.03 -0.04 0.88 0.65 2wv1A1 ASN 148 H 0.02 0.11 -0.07 -0.55 8.53 8.04 2wv1A1 ASN 148 HA -0.03 0.11 0.35 -0.75 4.76 4.43 2wv1A1 ASN 148 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 2wv1A1 ASN 148 HB3 0.06 -0.04 0.07 -0.04 2.79 2.84 2wv1A1 ASN 148 HD21 0.03 0.05 -0.03 -0.04 7.03 7.03 2wv1A1 ASN 148 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2wv1A1 HIS 149 H 0.22 0.04 -0.29 -0.55 8.41 7.84 2wv1A1 HIS 149 HA 0.16 0.09 0.38 -0.75 4.63 4.51 2wv1A1 HIS 149 HB2 0.35 0.03 0.07 -0.04 3.26 3.66 2wv1A1 HIS 149 HB3 0.32 -0.03 0.12 -0.04 3.20 3.57 2wv1A1 HIS 149 HD2 0.46 -0.04 -0.05 -0.04 6.97 7.30 2wv1A1 HIS 149 HE1 0.08 0.04 -0.01 -0.04 7.75 7.82 2wv1A1 THR 150 H 0.02 0.39 -0.24 -0.55 8.28 7.89 2wv1A1 THR 150 HA -0.57 0.05 0.33 -0.75 4.39 3.45 2wv1A1 THR 150 HB -0.58 0.05 0.14 -0.04 4.32 3.90 2wv1A1 THR 150 HG23 -0.67 0.00 -0.11 -0.04 1.22 0.41 2wv1A1 ILE 151 H -0.32 0.71 -0.01 -0.55 8.25 8.08 2wv1A1 ILE 151 HA -0.51 0.00 0.46 -0.75 4.18 3.38 2wv1A1 ILE 151 HB -0.22 0.07 0.11 -0.04 1.89 1.80 2wv1A1 ILE 151 HG12 -0.34 -0.04 -0.04 -0.04 1.49 1.03 2wv1A1 ILE 151 HG13 -0.34 0.03 0.01 -0.04 1.21 0.87 2wv1A1 ILE 151 HG23 -0.37 -0.01 -0.11 -0.04 0.93 0.40 2wv1A1 ILE 151 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 2wv1A1 HIS 152 H -0.11 0.50 -0.30 -0.55 8.41 7.95 2wv1A1 HIS 152 HA -0.16 -0.01 0.33 -0.75 4.63 4.03 2wv1A1 HIS 152 HB2 -0.04 -0.01 0.10 -0.04 3.26 3.26 2wv1A1 HIS 152 HB3 -0.05 0.16 0.23 -0.04 3.20 3.49 2wv1A1 HIS 152 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2wv1A1 HIS 152 HE1 0.07 0.01 -0.08 -0.04 7.75 7.71 2wv1A1 TRP 153 H -0.14 0.53 -0.03 -0.55 7.97 7.79 2wv1A1 TRP 153 HA -0.30 0.02 0.34 -0.75 4.62 3.93 2wv1A1 TRP 153 HB2 -0.08 -0.01 0.07 -0.04 3.23 3.16 2wv1A1 TRP 153 HB3 -0.09 0.00 0.08 -0.04 3.23 3.18 2wv1A1 TRP 153 HD1 -0.85 0.05 -0.10 -0.04 7.22 6.27 2wv1A1 TRP 153 HE1 -0.04 -0.07 -0.04 -0.04 10.20 10.01 2wv1A1 TRP 153 HE3 -0.09 -0.06 -0.32 -0.04 7.59 7.08 2wv1A1 TRP 153 HZ2 -0.04 0.04 -0.07 -0.04 7.44 7.33 2wv1A1 TRP 153 HZ3 -0.07 -0.05 -0.03 -0.04 7.13 6.95 2wv1A1 TRP 153 HH2 -0.07 0.12 0.06 -0.04 7.19 7.26 2wv1A1 ILE 154 H -1.01 0.57 -0.13 -0.55 8.25 7.13 2wv1A1 ILE 154 HA -0.36 0.04 0.47 -0.75 4.18 3.58 2wv1A1 ILE 154 HB -0.67 0.05 0.15 -0.04 1.89 1.38 2wv1A1 ILE 154 HG12 -1.13 -0.04 0.02 -0.04 1.49 0.30 2wv1A1 ILE 154 HG13 -2.15 0.14 0.09 -0.04 1.21 -0.76 2wv1A1 ILE 154 HG23 -0.32 -0.02 -0.15 -0.04 0.93 0.40 2wv1A1 ILE 154 HD13 -0.67 -0.02 -0.09 -0.04 0.88 0.05 2wv1A1 THR 155 H -0.46 0.73 0.00 -0.55 8.28 8.01 2wv1A1 THR 155 HA -0.39 -0.00 0.39 -0.75 4.39 3.63 2wv1A1 THR 155 HB -0.48 -0.06 0.05 -0.04 4.32 3.79 2wv1A1 THR 155 HG23 -0.94 -0.00 0.03 -0.04 1.22 0.27 2wv1A1 SER 156 H -0.24 0.38 -0.55 -0.55 8.46 7.50 2wv1A1 SER 156 HA 0.10 0.00 0.45 -0.75 4.49 4.29 2wv1A1 SER 156 HB2 -0.31 0.00 0.08 -0.04 3.95 3.68 2wv1A1 SER 156 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2wv1A1 ILE 157 H -0.01 0.50 -0.11 -0.55 8.25 8.09 2wv1A1 ILE 157 HA 0.09 0.01 0.29 -0.75 4.18 3.82 2wv1A1 ILE 157 HB 0.01 0.15 0.19 -0.04 1.89 2.19 2wv1A1 ILE 157 HG12 0.12 -0.05 0.03 -0.04 1.49 1.55 2wv1A1 ILE 157 HG13 0.17 0.07 0.09 -0.04 1.21 1.49 2wv1A1 ILE 157 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 2wv1A1 ILE 157 HD13 0.28 -0.01 -0.01 -0.04 0.88 1.10 2wv1A1 VAL 158 H -0.18 0.44 -0.16 -0.55 8.24 7.79 2wv1A1 VAL 158 HA -0.16 0.04 0.35 -0.75 4.13 3.61 2wv1A1 VAL 158 HB -0.46 -0.01 0.11 -0.04 2.12 1.73 2wv1A1 VAL 158 HG13 -1.24 0.00 -0.22 -0.04 0.97 -0.52 2wv1A1 VAL 158 HG23 -0.32 0.00 -0.03 -0.04 0.95 0.57 2wv1A1 LEU 159 H -0.30 0.61 -0.06 -0.55 8.37 8.07 2wv1A1 LEU 159 HA -0.29 0.12 0.66 -0.75 4.35 4.09 2wv1A1 LEU 159 HB2 -0.82 0.09 0.09 -0.04 1.64 0.96 2wv1A1 LEU 159 HB3 -1.18 -0.04 0.07 -0.04 1.64 0.46 2wv1A1 LEU 159 HG -0.25 -0.01 0.05 -0.04 1.64 1.39 2wv1A1 LEU 159 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2wv1A1 LEU 159 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.66 2wv1A1 PHE 160 H -0.09 0.32 -0.47 -0.55 8.34 7.55 2wv1A1 PHE 160 HA 0.01 0.00 0.79 -0.75 4.62 4.67 2wv1A1 PHE 160 HB2 -0.00 0.00 0.18 -0.04 3.15 3.28 2wv1A1 PHE 160 HB3 -0.02 0.00 0.15 -0.04 3.06 3.15 2wv1A1 PHE 160 HD2 -0.05 0.00 -0.00 -0.04 7.28 7.19 2wv1A1 PHE 160 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 2wv1A1 PHE 160 HZ 0.10 -0.07 -0.14 -0.04 7.32 7.18 2wv1A1 PRO 161 HA 0.07 0.11 0.49 -0.51 4.44 4.60 2wv1A1 PRO 161 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.23 2wv1A1 PRO 161 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 2wv1A1 PRO 161 HG2 0.05 -0.06 0.01 -0.04 2.03 1.99 2wv1A1 PRO 161 HG3 0.02 0.11 -0.00 -0.04 2.03 2.13 2wv1A1 PRO 161 HD2 0.02 0.14 -0.20 -0.04 3.68 3.60 2wv1A1 PRO 161 HD3 -0.03 0.40 -0.25 -0.04 3.65 3.73 2wv1A1 LYS 162 H 0.11 0.12 -0.38 -0.55 8.42 7.73 2wv1A1 LYS 162 HA 0.08 0.10 0.43 -0.75 4.32 4.18 2wv1A1 LYS 162 HB2 0.08 -0.01 0.04 -0.04 1.87 1.95 2wv1A1 LYS 162 HB3 0.06 0.03 -0.00 -0.04 1.79 1.83 2wv1A1 LYS 162 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 2wv1A1 LYS 162 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 2wv1A1 LYS 162 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2wv1A1 LYS 162 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2wv1A1 LYS 162 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2wv1A1 LYS 162 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2wv1A1 PHE 163 H 0.25 0.34 -0.15 -0.55 8.34 8.23 2wv1A1 PHE 163 HA 0.05 0.08 0.56 -0.75 4.62 4.56 2wv1A1 PHE 163 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.13 2wv1A1 PHE 163 HB3 0.05 0.11 0.07 -0.04 3.06 3.25 2wv1A1 PHE 163 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.12 2wv1A1 PHE 163 HE2 0.02 0.01 -0.04 -0.04 7.38 7.34 2wv1A1 PHE 163 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 2wv1A1 LYS 164 H 0.19 0.31 -0.12 -0.55 8.42 8.24 2wv1A1 LYS 164 HA 0.00 0.03 0.45 -0.75 4.32 4.05 2wv1A1 LYS 164 HB2 0.11 -0.03 0.10 -0.04 1.87 2.01 2wv1A1 LYS 164 HB3 0.07 0.20 0.21 -0.04 1.79 2.23 2wv1A1 LYS 164 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 2wv1A1 LYS 164 HG3 0.02 0.03 -0.20 -0.04 1.46 1.27 2wv1A1 LYS 164 HD2 0.01 -0.02 0.07 -0.04 1.69 1.70 2wv1A1 LYS 164 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 2wv1A1 LYS 164 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2wv1A1 LYS 164 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 2wv1A1 LYS 165 H 0.06 0.47 -0.10 -0.55 8.42 8.29 2wv1A1 LYS 165 HA -0.00 0.06 0.46 -0.75 4.32 4.08 2wv1A1 LYS 165 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2wv1A1 LYS 165 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 2wv1A1 LYS 165 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2wv1A1 LYS 165 HG3 0.04 0.09 0.03 -0.04 1.46 1.58 2wv1A1 LYS 165 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2wv1A1 LYS 165 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2wv1A1 LYS 165 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2wv1A1 LYS 165 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2wv1A1 PHE 166 H 0.11 0.32 -0.36 -0.55 8.34 7.86 2wv1A1 PHE 166 HA -0.08 0.02 0.39 -0.75 4.62 4.20 2wv1A1 PHE 166 HB2 -0.05 0.07 0.17 -0.04 3.15 3.29 2wv1A1 PHE 166 HB3 -0.30 0.10 0.24 -0.04 3.06 3.07 2wv1A1 PHE 166 HD2 -0.23 0.01 -0.04 -0.04 7.28 6.99 2wv1A1 PHE 166 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 2wv1A1 PHE 166 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.24 2wv1A1 ILE 167 H -0.21 0.60 -0.05 -0.55 8.25 8.04 2wv1A1 ILE 167 HA -0.33 0.01 0.51 -0.75 4.18 3.63 2wv1A1 ILE 167 HB -0.20 0.10 0.14 -0.04 1.89 1.89 2wv1A1 ILE 167 HG12 -0.91 0.16 0.07 -0.04 1.49 0.76 2wv1A1 ILE 167 HG13 -0.40 -0.06 -0.01 -0.04 1.21 0.70 2wv1A1 ILE 167 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.68 2wv1A1 ILE 167 HD13 -0.22 -0.01 -0.02 -0.04 0.88 0.58 2wv1A1 ASP 168 H -0.11 0.56 -0.12 -0.55 8.40 8.19 2wv1A1 ASP 168 HA -0.08 0.13 0.44 -0.75 4.63 4.37 2wv1A1 ASP 168 HB2 -0.05 0.06 0.16 -0.04 2.71 2.84 2wv1A1 ASP 168 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.52 2wv1A1 GLY 169 H -0.15 0.37 -0.47 -0.55 8.43 7.63 2wv1A1 GLY 169 HA2 -0.09 0.01 0.43 -0.51 4.01 3.85 2wv1A1 GLY 169 HA3 -0.15 -0.01 0.27 -0.51 4.01 3.61 2wv1A1 LEU 170 H -0.24 0.31 -0.31 -0.55 8.37 7.59 2wv1A1 LEU 170 HA -0.16 0.13 0.93 -0.75 4.35 4.49 2wv1A1 LEU 170 HB2 -0.25 0.02 0.10 -0.04 1.64 1.48 2wv1A1 LEU 170 HB3 -0.17 -0.09 0.10 -0.04 1.64 1.44 2wv1A1 LEU 170 HG -0.53 0.11 -0.09 -0.04 1.64 1.08 2wv1A1 LEU 170 HD13 -0.59 -0.04 -0.04 -0.04 0.93 0.23 2wv1A1 LEU 170 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 2wv1A1 VAL 171 H -0.13 0.58 0.00 -0.55 8.24 8.15 2wv1A1 VAL 171 HA -0.07 0.17 0.97 -0.75 4.13 4.45 2wv1A1 VAL 171 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 2wv1A1 VAL 171 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 2wv1A1 VAL 171 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 2wv1A1 PRO 172 HA -0.04 0.15 0.19 -0.51 4.44 4.22 2wv1A1 PRO 172 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 2wv1A1 PRO 172 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 2wv1A1 PRO 172 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 2wv1A1 PRO 172 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 2wv1A1 PRO 172 HD2 -0.05 0.06 0.16 -0.04 3.68 3.82 2wv1A1 PRO 172 HD3 -0.06 0.24 -0.07 -0.04 3.65 3.72 2wv1A1 SER 184 HA 0.00 -0.08 0.19 -0.75 4.49 3.85 2wv1A1 SER 184 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.85 2wv1A1 SER 184 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2wv1A1 GLY 185 H 0.00 0.00 0.03 -0.55 8.43 7.92 2wv1A1 GLY 185 HA2 0.01 -0.07 0.37 -0.51 4.01 3.80 2wv1A1 GLY 185 HA3 0.00 0.23 0.70 -0.51 4.01 4.43 2wv1A1 ASP 186 H 0.01 0.14 0.12 -0.55 8.40 8.12 2wv1A1 ASP 186 HA 0.01 0.19 0.78 -0.75 4.63 4.86 2wv1A1 ASP 186 HB2 0.02 0.11 0.05 -0.04 2.71 2.84 2wv1A1 ASP 186 HB3 0.02 0.00 0.18 -0.04 2.70 2.86 2wv1A1 LEU 187 H 0.02 0.27 0.14 -0.55 8.37 8.25 2wv1A1 LEU 187 HA 0.03 0.13 0.37 -0.75 4.35 4.13 2wv1A1 LEU 187 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 2wv1A1 LEU 187 HB3 0.02 -0.06 0.11 -0.04 1.64 1.67 2wv1A1 LEU 187 HG 0.03 -0.03 -0.15 -0.04 1.64 1.44 2wv1A1 LEU 187 HD13 0.05 0.00 0.02 -0.04 0.93 0.95 2wv1A1 LEU 187 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2wv1A1 VAL 188 H 0.02 0.12 -0.12 -0.55 8.24 7.71 2wv1A1 VAL 188 HA 0.03 0.09 0.37 -0.75 4.13 3.87 2wv1A1 VAL 188 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 2wv1A1 VAL 188 HG13 0.02 0.03 -0.07 -0.04 0.97 0.91 2wv1A1 VAL 188 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2wv1A1 SER 189 H 0.03 0.06 -0.19 -0.55 8.46 7.82 2wv1A1 SER 189 HA 0.05 0.03 0.42 -0.75 4.49 4.23 2wv1A1 SER 189 HB2 0.03 0.14 0.12 -0.04 3.95 4.21 2wv1A1 SER 189 HB3 0.03 0.03 0.01 -0.04 3.93 3.97 2wv1A1 ARG 190 H 0.04 0.44 -0.29 -0.55 8.46 8.10 2wv1A1 ARG 190 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2wv1A1 ARG 190 HB2 0.04 0.11 0.13 -0.04 1.90 2.14 2wv1A1 ARG 190 HB3 0.02 -0.00 -0.01 -0.04 1.80 1.76 2wv1A1 ARG 190 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.55 2wv1A1 ARG 190 HG3 0.02 0.13 -0.11 -0.04 1.67 1.67 2wv1A1 ARG 190 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.15 2wv1A1 ARG 190 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2wv1A1 ILE 191 H 0.09 0.53 -0.01 -0.55 8.25 8.31 2wv1A1 ILE 191 HA 0.36 0.03 0.55 -0.75 4.18 4.37 2wv1A1 ILE 191 HB 0.06 0.08 0.18 -0.04 1.89 2.17 2wv1A1 ILE 191 HG12 0.35 -0.03 0.02 -0.04 1.49 1.79 2wv1A1 ILE 191 HG13 0.16 0.08 0.06 -0.04 1.21 1.46 2wv1A1 ILE 191 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2wv1A1 ILE 191 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2wv1A1 ILE 192 H 0.07 0.63 -0.07 -0.55 8.25 8.33 2wv1A1 ILE 192 HA 0.05 -0.01 0.28 -0.75 4.18 3.75 2wv1A1 ILE 192 HB 0.08 0.04 0.13 -0.04 1.89 2.09 2wv1A1 ILE 192 HG12 0.09 -0.03 -0.03 -0.04 1.49 1.48 2wv1A1 ILE 192 HG13 0.04 0.02 -0.02 -0.04 1.21 1.20 2wv1A1 ILE 192 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.90 2wv1A1 ILE 192 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 2wv1A1 SER 193 H 0.08 0.81 0.00 -0.55 8.46 8.81 2wv1A1 SER 193 HA 0.09 -0.01 0.45 -0.75 4.49 4.27 2wv1A1 SER 193 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 2wv1A1 SER 193 HB3 0.04 -0.05 0.01 -0.04 3.93 3.90 2wv1A1 ALA 194 H 0.10 0.45 -0.33 -0.55 8.40 8.07 2wv1A1 ALA 194 HA 0.04 0.03 0.54 -0.75 4.34 4.18 2wv1A1 ALA 194 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 2wv1A1 LEU 195 H 0.17 0.36 -0.16 -0.55 8.37 8.20 2wv1A1 LEU 195 HA 0.27 0.14 0.71 -0.75 4.35 4.73 2wv1A1 LEU 195 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 2wv1A1 LEU 195 HB3 -0.20 -0.12 0.03 -0.04 1.64 1.31 2wv1A1 LEU 195 HG 0.18 0.14 0.00 -0.04 1.64 1.93 2wv1A1 LEU 195 HD13 -0.58 -0.04 -0.11 -0.04 0.93 0.16 2wv1A1 LEU 195 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2wv1A1 THR 196 H 0.19 0.36 -0.05 -0.55 8.28 8.24 2wv1A1 THR 196 HA 0.32 0.26 0.65 -0.75 4.39 4.87 2wv1A1 THR 196 HB 0.18 -0.04 0.14 -0.04 4.32 4.56 2wv1A1 THR 196 HG23 0.28 0.07 0.01 -0.04 1.22 1.54 2wv1A1 ASP 197 H 0.17 0.17 -0.41 -0.55 8.40 7.78 2wv1A1 ASP 197 HA 0.08 -0.08 0.39 -0.75 4.63 4.26 2wv1A1 ASP 197 HB2 0.07 0.17 0.16 -0.04 2.71 3.07 2wv1A1 ASP 197 HB3 0.10 0.12 0.11 -0.04 2.70 2.99 2wv1A1 LYS 198 H 0.02 0.11 0.13 -0.55 8.42 8.12 2wv1A1 LYS 198 HA -0.21 0.19 0.37 -0.75 4.32 3.91 2wv1A1 LYS 198 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 2wv1A1 LYS 198 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 2wv1A1 LYS 198 HG2 -0.22 -0.01 0.01 -0.04 1.46 1.19 2wv1A1 LYS 198 HG3 -0.13 0.17 -0.05 -0.04 1.46 1.41 2wv1A1 LYS 198 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2wv1A1 LYS 198 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 2wv1A1 LYS 198 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2wv1A1 LYS 198 HE3 0.08 0.13 0.02 -0.04 2.99 3.18