============================================================================= 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 1 0.900 12.781 63.914 40.397 -99.200 -91.000 TYR 7 0.840 6.775 44.328 52.459 -99.200 -91.000 TYR 21 0.840 15.049 53.271 38.077 -99.200 -91.000 HIS 41 0.900 6.674 46.545 36.223 -99.200 -91.000 TRP 50 1.040 10.748 60.022 38.475 -99.200 -91.000 TRP6 50 1.020 11.574 58.165 37.273 -99.200 -91.000 HIS 54 0.900 0.994 52.402 34.096 -99.200 -91.000 TYR 75 0.840 12.672 61.864 51.221 -99.200 -91.000 TYR 80 0.840 20.965 68.603 49.954 -99.200 -91.000 PHE 83 1.000 19.535 72.827 58.710 -99.200 -91.000 TYR 85 0.840 28.623 67.941 62.365 -99.200 -91.000 TYR 98 0.840 12.775 70.241 74.470 -99.200 -91.000 PHE 113 1.000 28.415 68.043 67.184 -99.200 -91.000 TYR 121 0.840 33.450 57.362 65.637 -99.200 -91.000 HIS 126 0.900 18.172 54.237 67.969 -99.200 -91.000 TYR 133 0.840 15.313 51.444 58.858 -99.200 -91.000 TYR 136 0.840 19.269 53.863 52.390 -99.200 -91.000 TYR 147 0.840 32.814 54.836 61.005 -99.200 -91.000 HIS 151 0.900 24.095 58.496 52.048 -99.200 -91.000 TYR 153 0.840 13.826 57.002 56.184 -99.200 -91.000 TRP 158 1.040 19.250 60.649 52.593 -99.200 -91.000 TRP6 158 1.020 20.640 62.516 52.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wv3A1 HIS 2 HA -0.09 0.11 0.30 -0.75 4.63 4.21 1wv3A1 HIS 2 HB2 -0.20 0.13 0.15 -0.04 3.26 3.30 1wv3A1 HIS 2 HB3 -0.35 -0.05 -0.02 -0.04 3.20 2.73 1wv3A1 HIS 2 HD2 0.13 0.01 -0.06 -0.04 6.97 7.01 1wv3A1 HIS 2 HE1 0.12 -0.01 0.03 -0.04 7.75 7.84 1wv3A1 LYS 3 H -0.11 0.45 0.23 -0.55 8.42 8.44 1wv3A1 LYS 3 HA -0.20 0.21 1.02 -0.75 4.32 4.59 1wv3A1 LYS 3 HB2 -0.27 -0.03 -0.00 -0.04 1.87 1.53 1wv3A1 LYS 3 HB3 -0.22 -0.09 0.11 -0.04 1.79 1.54 1wv3A1 LYS 3 HG2 -0.19 0.08 -0.33 -0.04 1.46 0.98 1wv3A1 LYS 3 HG3 -0.22 0.04 -0.11 -0.04 1.46 1.13 1wv3A1 LYS 3 HD2 -0.86 -0.06 -0.13 -0.04 1.69 0.60 1wv3A1 LYS 3 HD3 -0.29 -0.00 -0.17 -0.04 1.68 1.18 1wv3A1 LYS 3 HE2 -0.49 -0.01 -0.10 -0.04 2.99 2.34 1wv3A1 LYS 3 HE3 -0.88 -0.03 -0.13 -0.04 2.99 1.91 1wv3A1 LEU 4 H -0.23 0.84 0.38 -0.55 8.37 8.81 1wv3A1 LEU 4 HA -0.07 0.22 0.99 -0.75 4.35 4.73 1wv3A1 LEU 4 HB2 -0.27 -0.09 -0.08 -0.04 1.64 1.15 1wv3A1 LEU 4 HB3 -0.27 0.07 0.10 -0.04 1.64 1.49 1wv3A1 LEU 4 HG -0.13 0.05 -0.42 -0.04 1.64 1.10 1wv3A1 LEU 4 HD13 -0.10 0.01 -0.30 -0.04 0.93 0.50 1wv3A1 LEU 4 HD23 -0.19 -0.04 -0.21 -0.04 0.89 0.41 1wv3A1 ILE 5 H 0.03 0.68 0.37 -0.55 8.25 8.78 1wv3A1 ILE 5 HA -0.12 0.31 0.99 -0.75 4.18 4.60 1wv3A1 ILE 5 HB 0.10 -0.07 0.12 -0.04 1.89 2.00 1wv3A1 ILE 5 HG12 0.21 0.05 -0.16 -0.04 1.49 1.55 1wv3A1 ILE 5 HG13 0.14 -0.06 -0.13 -0.04 1.21 1.12 1wv3A1 ILE 5 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 1wv3A1 ILE 5 HD13 0.07 0.04 -0.19 -0.04 0.88 0.75 1wv3A1 ILE 6 H -0.14 0.71 0.22 -0.55 8.25 8.48 1wv3A1 ILE 6 HA -0.06 0.28 0.97 -0.75 4.18 4.61 1wv3A1 ILE 6 HB -0.10 -0.09 0.04 -0.04 1.89 1.70 1wv3A1 ILE 6 HG12 -0.09 -0.02 -0.23 -0.04 1.49 1.10 1wv3A1 ILE 6 HG13 -0.12 0.01 -0.60 -0.04 1.21 0.45 1wv3A1 ILE 6 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.56 1wv3A1 ILE 6 HD13 -0.13 -0.02 -0.24 -0.04 0.88 0.45 1wv3A1 LYS 7 H -0.01 0.66 0.32 -0.55 8.42 8.83 1wv3A1 LYS 7 HA -0.04 0.39 1.12 -0.75 4.32 5.04 1wv3A1 LYS 7 HB2 -0.07 0.01 -0.13 -0.04 1.87 1.64 1wv3A1 LYS 7 HB3 0.02 -0.08 0.09 -0.04 1.79 1.78 1wv3A1 LYS 7 HG2 0.04 -0.12 -0.18 -0.04 1.46 1.16 1wv3A1 LYS 7 HG3 -0.04 0.15 -0.05 -0.04 1.46 1.49 1wv3A1 LYS 7 HD2 0.11 -0.02 -0.10 -0.04 1.69 1.64 1wv3A1 LYS 7 HD3 0.05 0.01 -0.12 -0.04 1.68 1.58 1wv3A1 LYS 7 HE2 0.13 -0.00 -0.08 -0.04 2.99 2.99 1wv3A1 LYS 7 HE3 0.07 0.00 -0.08 -0.04 2.99 2.94 1wv3A1 TYR 8 H 0.08 0.67 0.15 -0.55 8.29 8.64 1wv3A1 TYR 8 HA 0.01 0.20 0.66 -0.75 4.56 4.68 1wv3A1 TYR 8 HB2 -0.01 0.05 -0.19 -0.04 3.06 2.86 1wv3A1 TYR 8 HB3 -0.01 -0.01 -0.10 -0.04 2.98 2.82 1wv3A1 TYR 8 HD2 0.00 0.11 -0.24 -0.04 7.15 6.98 1wv3A1 TYR 8 HE2 0.00 0.15 -0.19 -0.04 6.85 6.77 1wv3A1 ASN 9 H -0.29 0.21 0.07 -0.55 8.53 7.98 1wv3A1 ASN 9 HA -0.21 0.06 0.30 -0.75 4.76 4.15 1wv3A1 ASN 9 HB2 -1.02 -0.05 -0.20 -0.04 2.88 1.56 1wv3A1 ASN 9 HB3 -0.34 0.13 0.04 -0.04 2.79 2.57 1wv3A1 ASN 9 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 1wv3A1 ASN 9 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 1wv3A1 LYS 10 H -0.00 0.03 -0.22 -0.55 8.42 7.68 1wv3A1 LYS 10 HA 0.16 -0.02 0.19 -0.75 4.32 3.90 1wv3A1 LYS 10 HB2 0.03 0.23 -0.11 -0.04 1.87 1.98 1wv3A1 LYS 10 HB3 0.09 -0.01 0.14 -0.04 1.79 1.97 1wv3A1 LYS 10 HG2 0.09 -0.01 -0.01 -0.04 1.46 1.48 1wv3A1 LYS 10 HG3 0.02 -0.07 -0.18 -0.04 1.46 1.18 1wv3A1 LYS 10 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1wv3A1 LYS 10 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1wv3A1 LYS 10 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1wv3A1 LYS 10 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1wv3A1 GLN 11 H 0.04 0.49 -0.59 -0.55 8.47 7.86 1wv3A1 GLN 11 HA 0.14 0.11 0.71 -0.75 4.36 4.56 1wv3A1 GLN 11 HB2 0.11 0.03 0.08 -0.04 2.15 2.34 1wv3A1 GLN 11 HB3 0.08 -0.00 0.04 -0.04 2.02 2.10 1wv3A1 GLN 11 HG2 0.04 0.17 -0.00 -0.04 2.40 2.57 1wv3A1 GLN 11 HG3 0.09 -0.10 0.03 -0.04 2.39 2.37 1wv3A1 GLN 11 HE21 0.05 -0.05 0.01 -0.04 6.97 6.94 1wv3A1 GLN 11 HE22 0.03 0.11 -0.02 -0.04 7.69 7.77 1wv3A1 LEU 12 H 0.09 0.32 0.19 -0.55 8.37 8.42 1wv3A1 LEU 12 HA -0.13 0.32 1.00 -0.75 4.35 4.79 1wv3A1 LEU 12 HB2 -0.76 -0.04 -0.25 -0.04 1.64 0.54 1wv3A1 LEU 12 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 1wv3A1 LEU 12 HG -0.15 0.09 -0.08 -0.04 1.64 1.46 1wv3A1 LEU 12 HD13 -0.56 0.02 -0.13 -0.04 0.93 0.21 1wv3A1 LEU 12 HD23 -0.71 -0.04 -0.16 -0.04 0.89 -0.06 1wv3A1 LYS 13 H -0.11 0.63 0.24 -0.55 8.42 8.61 1wv3A1 LYS 13 HA -0.17 0.25 0.75 -0.75 4.32 4.38 1wv3A1 LYS 13 HB2 -0.10 -0.05 0.00 -0.04 1.87 1.68 1wv3A1 LYS 13 HB3 -0.13 0.05 0.07 -0.04 1.79 1.74 1wv3A1 LYS 13 HG2 -0.02 -0.10 -0.59 -0.04 1.46 0.71 1wv3A1 LYS 13 HG3 -0.03 -0.05 -0.20 -0.04 1.46 1.14 1wv3A1 LYS 13 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.62 1wv3A1 LYS 13 HD3 -0.02 0.23 0.10 -0.04 1.68 1.95 1wv3A1 LYS 13 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 1wv3A1 LYS 13 HE3 0.01 0.15 0.02 -0.04 2.99 3.13 1wv3A1 LEU 15 HA -0.23 -0.07 0.24 -0.75 4.35 3.54 1wv3A1 LEU 15 HB2 -0.36 -0.03 -0.02 -0.04 1.64 1.19 1wv3A1 LEU 15 HB3 -0.56 -0.01 -0.25 -0.04 1.64 0.79 1wv3A1 LEU 15 HG -0.21 -0.01 -0.09 -0.04 1.64 1.29 1wv3A1 LEU 15 HD13 -0.39 -0.02 -0.17 -0.04 0.93 0.30 1wv3A1 LEU 15 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.68 1wv3A1 ASN 16 H -0.19 0.12 0.06 -0.55 8.53 7.97 1wv3A1 ASN 16 HA -0.21 0.20 0.88 -0.75 4.76 4.87 1wv3A1 ASN 16 HB2 -0.09 -0.07 0.16 -0.04 2.88 2.84 1wv3A1 ASN 16 HB3 -0.10 0.05 -0.02 -0.04 2.79 2.68 1wv3A1 ASN 16 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.89 1wv3A1 ASN 16 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.62 1wv3A1 LEU 17 H -0.41 0.64 0.18 -0.55 8.37 8.24 1wv3A1 LEU 17 HA -0.67 -0.04 0.42 -0.75 4.35 3.31 1wv3A1 LEU 17 HB2 -1.10 0.06 0.07 -0.04 1.64 0.62 1wv3A1 LEU 17 HB3 -2.43 -0.07 -0.11 -0.04 1.64 -1.02 1wv3A1 LEU 17 HG -0.68 0.14 -0.08 -0.04 1.64 0.99 1wv3A1 LEU 17 HD13 -1.02 -0.03 -0.16 -0.04 0.93 -0.32 1wv3A1 LEU 17 HD23 -1.05 -0.02 -0.21 -0.04 0.89 -0.42 1wv3A1 ARG 18 H 0.24 0.12 0.15 -0.55 8.46 8.42 1wv3A1 ARG 18 HA 0.18 0.19 0.95 -0.75 4.34 4.90 1wv3A1 ARG 18 HB2 0.19 -0.04 0.07 -0.04 1.90 2.08 1wv3A1 ARG 18 HB3 0.13 0.01 0.02 -0.04 1.80 1.91 1wv3A1 ARG 18 HG2 0.06 0.04 -0.20 -0.04 1.67 1.53 1wv3A1 ARG 18 HG3 0.07 0.21 -0.16 -0.04 1.67 1.75 1wv3A1 ARG 18 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 1wv3A1 ARG 18 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 1wv3A1 ASP 19 H 0.22 0.16 0.13 -0.55 8.40 8.36 1wv3A1 ASP 19 HA 0.17 -0.01 0.37 -0.75 4.63 4.41 1wv3A1 ASP 19 HB2 0.11 0.03 0.17 -0.04 2.71 2.98 1wv3A1 ASP 19 HB3 0.07 0.01 0.09 -0.04 2.70 2.83 1wv3A1 GLY 20 H -0.07 0.09 0.19 -0.55 8.43 8.09 1wv3A1 GLY 20 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.77 1wv3A1 GLY 20 HA3 0.00 0.09 0.47 -0.51 4.01 4.06 1wv3A1 LYS 21 H 0.27 0.48 -0.15 -0.55 8.42 8.47 1wv3A1 LYS 21 HA -0.03 0.15 0.90 -0.75 4.32 4.59 1wv3A1 LYS 21 HB2 0.17 0.00 0.06 -0.04 1.87 2.06 1wv3A1 LYS 21 HB3 -0.32 -0.00 0.11 -0.04 1.79 1.54 1wv3A1 LYS 21 HG2 0.11 0.14 -0.23 -0.04 1.46 1.43 1wv3A1 LYS 21 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 1wv3A1 LYS 21 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 1wv3A1 LYS 21 HD3 -0.02 0.07 -0.15 -0.04 1.68 1.55 1wv3A1 LYS 21 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1wv3A1 LYS 21 HE3 0.03 0.07 -0.09 -0.04 2.99 2.96 1wv3A1 THR 22 H -0.23 0.20 0.24 -0.55 8.28 7.94 1wv3A1 THR 22 HA 0.17 0.36 1.06 -0.75 4.39 5.22 1wv3A1 THR 22 HB 0.04 0.01 0.11 -0.04 4.32 4.43 1wv3A1 THR 22 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1wv3A1 TYR 23 H 0.25 0.54 0.39 -0.55 8.29 8.93 1wv3A1 TYR 23 HA 0.03 0.18 0.95 -0.75 4.56 4.97 1wv3A1 TYR 23 HB2 -0.01 -0.04 -0.05 -0.04 3.06 2.92 1wv3A1 TYR 23 HB3 -0.03 -0.00 0.05 -0.04 2.98 2.95 1wv3A1 TYR 23 HD2 0.03 0.03 -0.12 -0.04 7.15 7.04 1wv3A1 TYR 23 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.74 1wv3A1 THR 24 H 0.12 0.16 0.27 -0.55 8.28 8.27 1wv3A1 THR 24 HA 0.01 0.34 1.17 -0.75 4.39 5.17 1wv3A1 THR 24 HB 0.03 -0.10 0.10 -0.04 4.32 4.31 1wv3A1 THR 24 HG23 -0.12 -0.01 -0.22 -0.04 1.22 0.83 1wv3A1 ILE 25 H -0.10 0.71 0.34 -0.55 8.25 8.66 1wv3A1 ILE 25 HA -0.05 0.31 0.96 -0.75 4.18 4.63 1wv3A1 ILE 25 HB -0.10 -0.10 0.15 -0.04 1.89 1.81 1wv3A1 ILE 25 HG12 -0.07 0.06 -0.13 -0.04 1.49 1.30 1wv3A1 ILE 25 HG13 -0.05 -0.06 -0.26 -0.04 1.21 0.80 1wv3A1 ILE 25 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.61 1wv3A1 ILE 25 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 1wv3A1 SER 26 H -0.06 0.72 0.33 -0.55 8.46 8.91 1wv3A1 SER 26 HA -0.10 0.25 0.61 -0.75 4.49 4.51 1wv3A1 SER 26 HB2 -0.06 -0.05 0.27 -0.04 3.95 4.06 1wv3A1 SER 26 HB3 -0.10 0.08 -0.18 -0.04 3.93 3.69 1wv3A1 GLU 27 H -0.04 0.15 0.22 -0.55 8.60 8.38 1wv3A1 GLU 27 HA -0.02 0.28 0.61 -0.75 4.29 4.40 1wv3A1 GLU 27 HB2 -0.02 0.00 0.13 -0.04 2.09 2.16 1wv3A1 GLU 27 HB3 -0.00 0.01 0.14 -0.04 1.99 2.09 1wv3A1 GLU 27 HG2 -0.01 0.14 0.24 -0.04 2.34 2.66 1wv3A1 GLU 27 HG3 -0.04 -0.01 0.14 -0.04 2.34 2.38 1wv3A1 ASP 28 H -0.02 -0.02 -0.19 -0.55 8.40 7.62 1wv3A1 ASP 28 HA -0.00 0.09 0.46 -0.75 4.63 4.42 1wv3A1 ASP 28 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1wv3A1 ASP 28 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1wv3A1 GLU 29 H 0.00 0.15 0.18 -0.55 8.60 8.38 1wv3A1 GLU 29 HA 0.00 0.15 0.37 -0.75 4.29 4.06 1wv3A1 GLU 29 HB2 0.00 -0.05 0.09 -0.04 2.09 2.09 1wv3A1 GLU 29 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1wv3A1 GLU 29 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 1wv3A1 GLU 29 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1wv3A1 ARG 30 H 0.00 -0.10 -0.40 -0.55 8.46 7.41 1wv3A1 ARG 30 HA 0.00 0.24 0.64 -0.75 4.34 4.47 1wv3A1 ARG 30 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 1wv3A1 ARG 30 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1wv3A1 ARG 30 HG2 0.00 0.09 -0.06 -0.04 1.67 1.65 1wv3A1 ARG 30 HG3 0.00 -0.11 -0.07 -0.04 1.67 1.46 1wv3A1 ARG 30 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 1wv3A1 ARG 30 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1wv3A1 ALA 31 H -0.00 0.22 -0.46 -0.55 8.40 7.61 1wv3A1 ALA 31 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1wv3A1 ALA 31 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.27 1wv3A1 ASP 32 H 0.03 0.03 0.27 -0.55 8.40 8.19 1wv3A1 ASP 32 HA 0.04 0.10 0.47 -0.75 4.63 4.49 1wv3A1 ASP 32 HB2 0.10 0.03 0.21 -0.04 2.71 3.01 1wv3A1 ASP 32 HB3 0.13 0.04 0.07 -0.04 2.70 2.90 1wv3A1 ILE 33 H -0.01 0.35 0.02 -0.55 8.25 8.06 1wv3A1 ILE 33 HA -0.03 0.20 0.79 -0.75 4.18 4.38 1wv3A1 ILE 33 HB -0.06 -0.11 0.08 -0.04 1.89 1.76 1wv3A1 ILE 33 HG12 -0.07 -0.11 -0.41 -0.04 1.49 0.86 1wv3A1 ILE 33 HG13 -0.11 -0.00 -0.16 -0.04 1.21 0.89 1wv3A1 ILE 33 HG23 -0.06 -0.00 -0.23 -0.04 0.93 0.60 1wv3A1 ILE 33 HD13 -0.10 0.08 0.04 -0.04 0.88 0.86 1wv3A1 THR 34 H -0.02 0.24 0.04 -0.55 8.28 8.00 1wv3A1 THR 34 HA -0.02 0.32 0.94 -0.75 4.39 4.88 1wv3A1 THR 34 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1wv3A1 THR 34 HG23 0.00 -0.06 -0.40 -0.04 1.22 0.73 1wv3A1 LEU 35 H -0.03 0.57 0.15 -0.55 8.37 8.51 1wv3A1 LEU 35 HA 0.05 0.17 0.80 -0.75 4.35 4.61 1wv3A1 LEU 35 HB2 -0.09 -0.09 -0.07 -0.04 1.64 1.35 1wv3A1 LEU 35 HB3 0.06 0.07 -0.14 -0.04 1.64 1.58 1wv3A1 LEU 35 HG -0.02 -0.03 -0.56 -0.04 1.64 0.99 1wv3A1 LEU 35 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.56 1wv3A1 LEU 35 HD23 0.11 0.04 -0.12 -0.04 0.89 0.88 1wv3A1 LYS 36 H 0.07 0.20 0.06 -0.55 8.42 8.19 1wv3A1 LYS 36 HA 0.03 0.01 0.53 -0.75 4.32 4.14 1wv3A1 LYS 36 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1wv3A1 LYS 36 HB3 0.04 0.04 0.09 -0.04 1.79 1.92 1wv3A1 LYS 36 HG2 0.07 0.02 -0.16 -0.04 1.46 1.35 1wv3A1 LYS 36 HG3 0.04 0.03 0.00 -0.04 1.46 1.50 1wv3A1 LYS 36 HD2 0.12 -0.11 0.10 -0.04 1.69 1.77 1wv3A1 LYS 36 HD3 0.07 0.09 0.02 -0.04 1.68 1.82 1wv3A1 LYS 36 HE2 0.05 0.05 0.05 -0.04 2.99 3.09 1wv3A1 LYS 36 HE3 0.05 -0.07 0.09 -0.04 2.99 3.01 1wv3A1 SER 37 H 0.04 0.11 0.19 -0.55 8.46 8.25 1wv3A1 SER 37 HA 0.05 -0.02 0.33 -0.75 4.49 4.10 1wv3A1 SER 37 HB2 0.12 0.20 -0.13 -0.04 3.95 4.10 1wv3A1 SER 37 HB3 0.09 -0.00 0.14 -0.04 3.93 4.12 1wv3A1 LEU 38 H -0.01 0.13 -0.21 -0.55 8.37 7.73 1wv3A1 LEU 38 HA -0.43 0.13 0.45 -0.75 4.35 3.75 1wv3A1 LEU 38 HB2 -0.22 0.18 -0.11 -0.04 1.64 1.45 1wv3A1 LEU 38 HB3 -0.14 -0.12 0.07 -0.04 1.64 1.40 1wv3A1 LEU 38 HG -0.29 -0.07 -0.21 -0.04 1.64 1.03 1wv3A1 LEU 38 HD13 -0.94 0.01 -0.11 -0.04 0.93 -0.15 1wv3A1 LEU 38 HD23 -0.18 0.07 -0.20 -0.04 0.89 0.53 1wv3A1 GLY 39 H -0.04 0.03 0.02 -0.55 8.43 7.89 1wv3A1 GLY 39 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 1wv3A1 GLY 39 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 1wv3A1 GLU 40 H -0.10 0.10 -0.21 -0.55 8.60 7.84 1wv3A1 GLU 40 HA -0.05 0.18 0.71 -0.75 4.29 4.37 1wv3A1 GLU 40 HB2 -0.13 -0.05 -0.20 -0.04 2.09 1.67 1wv3A1 GLU 40 HB3 -0.08 0.03 -0.04 -0.04 1.99 1.86 1wv3A1 GLU 40 HG2 -0.06 -0.06 -0.57 -0.04 2.34 1.61 1wv3A1 GLU 40 HG3 -0.07 0.10 -0.13 -0.04 2.34 2.20 1wv3A1 VAL 41 H -0.08 0.31 0.16 -0.55 8.24 8.08 1wv3A1 VAL 41 HA -0.14 0.24 1.00 -0.75 4.13 4.48 1wv3A1 VAL 41 HB -0.10 0.00 0.11 -0.04 2.12 2.10 1wv3A1 VAL 41 HG13 -0.35 -0.01 -0.13 -0.04 0.97 0.44 1wv3A1 VAL 41 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.73 1wv3A1 ILE 42 H -0.19 0.74 0.29 -0.55 8.25 8.54 1wv3A1 ILE 42 HA -0.13 0.18 1.04 -0.75 4.18 4.52 1wv3A1 ILE 42 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 1wv3A1 ILE 42 HG12 -0.07 0.07 -0.15 -0.04 1.49 1.30 1wv3A1 ILE 42 HG13 -0.11 -0.10 -0.48 -0.04 1.21 0.48 1wv3A1 ILE 42 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 1wv3A1 ILE 42 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.60 1wv3A1 HIS 43 H -0.05 0.15 0.17 -0.55 8.41 8.14 1wv3A1 HIS 43 HA 0.01 0.28 1.02 -0.75 4.63 5.19 1wv3A1 HIS 43 HB2 -0.09 -0.10 0.15 -0.04 3.26 3.19 1wv3A1 HIS 43 HB3 -0.02 0.08 -0.00 -0.04 3.20 3.21 1wv3A1 HIS 43 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 1wv3A1 HIS 43 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.62 1wv3A1 LEU 44 H 0.18 0.74 0.35 -0.55 8.37 9.10 1wv3A1 LEU 44 HA 0.16 0.39 1.11 -0.75 4.35 5.25 1wv3A1 LEU 44 HB2 0.26 -0.10 0.10 -0.04 1.64 1.86 1wv3A1 LEU 44 HB3 0.19 0.04 -0.06 -0.04 1.64 1.77 1wv3A1 LEU 44 HG 0.03 -0.05 -0.34 -0.04 1.64 1.25 1wv3A1 LEU 44 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.55 1wv3A1 LEU 44 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 1wv3A1 GLU 45 H 0.22 0.57 0.34 -0.55 8.60 9.19 1wv3A1 GLU 45 HA 0.30 0.22 0.53 -0.75 4.29 4.59 1wv3A1 GLU 45 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1wv3A1 GLU 45 HB3 0.09 0.04 -0.21 -0.04 1.99 1.87 1wv3A1 GLU 45 HG2 -0.00 -0.11 -0.21 -0.04 2.34 1.98 1wv3A1 GLU 45 HG3 -0.01 0.08 -0.38 -0.04 2.34 2.00 1wv3A1 GLN 46 H -0.39 0.19 0.10 -0.55 8.47 7.82 1wv3A1 GLN 46 HA -0.44 0.28 0.61 -0.75 4.36 4.05 1wv3A1 GLN 46 HB2 -0.52 -0.01 0.04 -0.04 2.15 1.62 1wv3A1 GLN 46 HB3 -0.52 -0.09 -0.16 -0.04 2.02 1.22 1wv3A1 GLN 46 HG2 -1.78 0.15 -0.44 -0.04 2.40 0.28 1wv3A1 GLN 46 HG3 -2.77 -0.06 -0.21 -0.04 2.39 -0.70 1wv3A1 GLN 46 HE21 -0.26 -0.10 0.05 -0.04 6.97 6.61 1wv3A1 GLN 46 HE22 -0.69 0.42 0.06 -0.04 7.69 7.44 1wv3A1 ASN 47 H -0.18 0.41 0.17 -0.55 8.53 8.38 1wv3A1 ASN 47 HA -0.05 0.18 0.57 -0.75 4.76 4.71 1wv3A1 ASN 47 HB2 -0.04 -0.03 0.17 -0.04 2.88 2.94 1wv3A1 ASN 47 HB3 -0.03 0.11 0.06 -0.04 2.79 2.89 1wv3A1 ASN 47 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1wv3A1 ASN 47 HD22 -0.02 0.09 0.00 -0.04 7.74 7.77 1wv3A1 ASN 48 H -0.06 0.17 0.12 -0.55 8.53 8.22 1wv3A1 ASN 48 HA -0.08 0.18 0.35 -0.75 4.76 4.46 1wv3A1 ASN 48 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 1wv3A1 ASN 48 HB3 -0.05 0.03 0.11 -0.04 2.79 2.84 1wv3A1 ASN 48 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.97 1wv3A1 ASN 48 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 1wv3A1 GLN 49 H -0.08 -0.02 -0.41 -0.55 8.47 7.41 1wv3A1 GLN 49 HA -0.06 0.28 0.87 -0.75 4.36 4.69 1wv3A1 GLN 49 HB2 -0.05 -0.07 0.02 -0.04 2.15 2.00 1wv3A1 GLN 49 HB3 -0.04 0.06 0.14 -0.04 2.02 2.13 1wv3A1 GLN 49 HG2 -0.04 0.10 -0.07 -0.04 2.40 2.35 1wv3A1 GLN 49 HG3 -0.04 -0.10 -0.14 -0.04 2.39 2.07 1wv3A1 GLN 49 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.93 1wv3A1 GLN 49 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1wv3A1 GLY 50 H -0.16 0.48 -0.32 -0.55 8.43 7.89 1wv3A1 GLY 50 HA2 -0.31 0.05 0.23 -0.51 4.01 3.46 1wv3A1 GLY 50 HA3 -0.19 0.15 0.47 -0.51 4.01 3.93 1wv3A1 THR 51 H -0.16 -0.07 -0.26 -0.55 8.28 7.24 1wv3A1 THR 51 HA -0.13 0.17 0.56 -0.75 4.39 4.23 1wv3A1 THR 51 HB -0.06 -0.12 0.03 -0.04 4.32 4.13 1wv3A1 THR 51 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 1wv3A1 TRP 52 H 0.07 0.17 0.14 -0.55 7.97 7.80 1wv3A1 TRP 52 HA -0.04 0.09 0.34 -0.75 4.62 4.26 1wv3A1 TRP 52 HB2 -0.05 -0.02 0.08 -0.04 3.23 3.20 1wv3A1 TRP 52 HB3 -0.04 0.04 -0.12 -0.04 3.23 3.07 1wv3A1 TRP 52 HD1 -0.46 -0.02 0.01 -0.04 7.22 6.71 1wv3A1 TRP 52 HE1 -0.52 0.04 -0.11 -0.04 10.20 9.57 1wv3A1 TRP 52 HE3 0.01 -0.02 -0.24 -0.04 7.59 7.30 1wv3A1 TRP 52 HZ2 -0.01 -0.05 -0.67 -0.04 7.44 6.66 1wv3A1 TRP 52 HZ3 0.18 0.12 -0.24 -0.04 7.13 7.15 1wv3A1 TRP 52 HH2 0.19 0.16 -0.06 -0.04 7.19 7.44 1wv3A1 GLN 53 H 0.19 0.58 0.29 -0.55 8.47 8.98 1wv3A1 GLN 53 HA 0.09 0.20 0.87 -0.75 4.36 4.77 1wv3A1 GLN 53 HB2 0.04 0.04 -0.10 -0.04 2.15 2.09 1wv3A1 GLN 53 HB3 0.05 -0.11 -0.45 -0.04 2.02 1.47 1wv3A1 GLN 53 HG2 0.04 -0.02 -0.51 -0.04 2.40 1.87 1wv3A1 GLN 53 HG3 -0.01 0.16 -0.28 -0.04 2.39 2.22 1wv3A1 GLN 53 HE21 0.03 0.07 -0.10 -0.04 6.97 6.93 1wv3A1 GLN 53 HE22 0.02 -0.07 -0.17 -0.04 7.69 7.43 1wv3A1 ALA 54 H 0.04 0.74 0.16 -0.55 8.40 8.79 1wv3A1 ALA 54 HA 0.03 0.26 0.85 -0.75 4.34 4.73 1wv3A1 ALA 54 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1wv3A1 ASN 55 H -0.04 0.65 0.25 -0.55 8.53 8.85 1wv3A1 ASN 55 HA -0.20 0.00 0.36 -0.75 4.76 4.17 1wv3A1 ASN 55 HB2 -0.01 0.14 -0.11 -0.04 2.88 2.86 1wv3A1 ASN 55 HB3 0.01 0.02 0.24 -0.04 2.79 3.01 1wv3A1 ASN 55 HD21 -0.05 0.41 0.29 -0.04 7.03 7.64 1wv3A1 ASN 55 HD22 -0.02 0.01 0.04 -0.04 7.74 7.74 1wv3A1 HIS 56 H -0.23 0.09 -0.35 -0.55 8.41 7.38 1wv3A1 HIS 56 HA 0.02 -0.02 0.11 -0.75 4.63 3.98 1wv3A1 HIS 56 HB2 0.01 0.24 0.01 -0.04 3.26 3.49 1wv3A1 HIS 56 HB3 0.00 -0.04 0.13 -0.04 3.20 3.26 1wv3A1 HIS 56 HD2 0.02 0.07 -0.17 -0.04 6.97 6.84 1wv3A1 HIS 56 HE1 -0.02 0.02 -0.08 -0.04 7.75 7.62 1wv3A1 THR 57 H 0.04 0.38 -0.52 -0.55 8.28 7.63 1wv3A1 THR 57 HA 0.05 0.15 0.93 -0.75 4.39 4.76 1wv3A1 THR 57 HB 0.03 0.08 0.09 -0.04 4.32 4.48 1wv3A1 THR 57 HG23 0.02 0.03 -0.11 -0.04 1.22 1.13 1wv3A1 SER 58 H 0.03 0.13 0.06 -0.55 8.46 8.13 1wv3A1 SER 58 HA 0.05 0.14 0.43 -0.75 4.49 4.36 1wv3A1 SER 58 HB2 0.02 0.01 0.07 -0.04 3.95 4.02 1wv3A1 SER 58 HB3 0.03 -0.03 -0.05 -0.04 3.93 3.84 1wv3A1 ILE 59 H 0.08 0.49 0.27 -0.55 8.25 8.54 1wv3A1 ILE 59 HA 0.02 0.10 0.36 -0.75 4.18 3.92 1wv3A1 ILE 59 HB 0.08 -0.00 -0.03 -0.04 1.89 1.89 1wv3A1 ILE 59 HG12 0.02 -0.00 -0.14 -0.04 1.49 1.33 1wv3A1 ILE 59 HG13 0.07 -0.04 -0.10 -0.04 1.21 1.10 1wv3A1 ILE 59 HG23 -0.01 0.02 -0.45 -0.04 0.93 0.45 1wv3A1 ILE 59 HD13 0.04 -0.01 -0.30 -0.04 0.88 0.57 1wv3A1 ASN 60 H 0.06 0.02 -0.04 -0.55 8.53 8.03 1wv3A1 ASN 60 HA 0.04 -0.01 0.27 -0.75 4.76 4.30 1wv3A1 ASN 60 HB2 0.01 0.30 -0.03 -0.04 2.88 3.12 1wv3A1 ASN 60 HB3 0.01 -0.07 0.19 -0.04 2.79 2.88 1wv3A1 ASN 60 HD21 0.02 -0.06 -0.12 -0.04 7.03 6.83 1wv3A1 ASN 60 HD22 0.01 0.13 -0.19 -0.04 7.74 7.65 1wv3A1 LYS 61 H -0.01 0.07 0.23 -0.55 8.42 8.15 1wv3A1 LYS 61 HA -0.09 0.22 0.71 -0.75 4.32 4.40 1wv3A1 LYS 61 HB2 -0.03 -0.03 0.22 -0.04 1.87 1.99 1wv3A1 LYS 61 HB3 -0.07 0.01 0.05 -0.04 1.79 1.73 1wv3A1 LYS 61 HG2 -0.05 0.05 0.06 -0.04 1.46 1.48 1wv3A1 LYS 61 HG3 -0.02 -0.09 0.06 -0.04 1.46 1.37 1wv3A1 LYS 61 HD2 -0.03 0.02 0.04 -0.04 1.69 1.69 1wv3A1 LYS 61 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1wv3A1 LYS 61 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.97 1wv3A1 LYS 61 HE3 -0.01 0.01 0.07 -0.04 2.99 3.01 1wv3A1 VAL 62 H -0.03 0.19 0.21 -0.55 8.24 8.06 1wv3A1 VAL 62 HA -0.05 0.36 1.01 -0.75 4.13 4.70 1wv3A1 VAL 62 HB -0.01 -0.08 0.04 -0.04 2.12 2.02 1wv3A1 VAL 62 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1wv3A1 VAL 62 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 1wv3A1 LEU 63 H -0.01 0.63 0.36 -0.55 8.37 8.79 1wv3A1 LEU 63 HA 0.00 0.13 0.88 -0.75 4.35 4.61 1wv3A1 LEU 63 HB2 0.01 0.13 -0.04 -0.04 1.64 1.70 1wv3A1 LEU 63 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 1wv3A1 LEU 63 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1wv3A1 LEU 63 HD13 0.01 0.01 -0.14 -0.04 0.93 0.78 1wv3A1 LEU 63 HD23 -0.00 -0.02 -0.45 -0.04 0.89 0.38 1wv3A1 VAL 64 H 0.01 0.22 0.17 -0.55 8.24 8.09 1wv3A1 VAL 64 HA 0.01 0.39 1.18 -0.75 4.13 4.96 1wv3A1 VAL 64 HB 0.02 -0.02 0.08 -0.04 2.12 2.15 1wv3A1 VAL 64 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1wv3A1 VAL 64 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1wv3A1 ARG 65 H 0.01 0.62 0.31 -0.55 8.46 8.85 1wv3A1 ARG 65 HA 0.01 0.15 0.90 -0.75 4.34 4.65 1wv3A1 ARG 65 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 1wv3A1 ARG 65 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1wv3A1 ARG 65 HG2 -0.01 0.21 -0.17 -0.04 1.67 1.67 1wv3A1 ARG 65 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.68 1wv3A1 ARG 65 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1wv3A1 ARG 65 HD3 -0.04 -0.05 -0.10 -0.04 3.22 2.99 1wv3A1 LYS 66 H 0.02 0.13 0.12 -0.55 8.42 8.14 1wv3A1 LYS 66 HA 0.05 -0.05 0.52 -0.75 4.32 4.09 1wv3A1 LYS 66 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1wv3A1 LYS 66 HB3 0.04 0.13 0.01 -0.04 1.79 1.92 1wv3A1 LYS 66 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1wv3A1 LYS 66 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1wv3A1 LYS 66 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1wv3A1 LYS 66 HD3 0.02 0.05 -0.02 -0.04 1.68 1.70 1wv3A1 LYS 66 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1wv3A1 LYS 66 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1wv3A1 GLY 67 H 0.12 0.44 0.33 -0.55 8.43 8.78 1wv3A1 GLY 67 HA2 0.00 0.18 0.84 -0.51 4.01 4.52 1wv3A1 GLY 67 HA3 0.05 -0.01 0.39 -0.51 4.01 3.93 1wv3A1 ASP 68 H 0.09 0.55 0.19 -0.55 8.40 8.69 1wv3A1 ASP 68 HA 0.06 0.05 0.38 -0.75 4.63 4.38 1wv3A1 ASP 68 HB2 0.14 0.26 0.03 -0.04 2.71 3.10 1wv3A1 ASP 68 HB3 0.08 -0.03 -0.06 -0.04 2.70 2.65 1wv3A1 LEU 69 H 0.31 0.11 -0.02 -0.55 8.37 8.23 1wv3A1 LEU 69 HA 0.02 0.25 0.96 -0.75 4.35 4.83 1wv3A1 LEU 69 HB2 -0.19 0.00 -0.00 -0.04 1.64 1.41 1wv3A1 LEU 69 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 1wv3A1 LEU 69 HG 0.11 0.04 -0.04 -0.04 1.64 1.71 1wv3A1 LEU 69 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1wv3A1 LEU 69 HD23 0.02 0.02 -0.11 -0.04 0.89 0.79 1wv3A1 ASP 70 H 0.18 0.28 -0.09 -0.55 8.40 8.22 1wv3A1 ASP 70 HA 0.00 0.09 0.46 -0.75 4.63 4.43 1wv3A1 ASP 70 HB2 -0.21 0.21 -0.23 -0.04 2.71 2.45 1wv3A1 ASP 70 HB3 -0.38 -0.05 -0.11 -0.04 2.70 2.12 1wv3A1 ASP 71 H 0.05 0.12 0.15 -0.55 8.40 8.17 1wv3A1 ASP 71 HA 0.09 0.04 0.57 -0.75 4.63 4.57 1wv3A1 ASP 71 HB2 0.05 -0.02 0.04 -0.04 2.71 2.74 1wv3A1 ASP 71 HB3 0.06 0.06 -0.13 -0.04 2.70 2.64 1wv3A1 ILE 72 H 0.07 0.60 0.25 -0.55 8.25 8.62 1wv3A1 ILE 72 HA 0.18 0.26 0.90 -0.75 4.18 4.76 1wv3A1 ILE 72 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 1wv3A1 ILE 72 HG12 -0.39 -0.03 -0.10 -0.04 1.49 0.92 1wv3A1 ILE 72 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.04 1wv3A1 ILE 72 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.63 1wv3A1 ILE 72 HD13 -0.19 -0.00 -0.17 -0.04 0.88 0.48 1wv3A1 THR 73 H 0.06 0.65 0.28 -0.55 8.28 8.72 1wv3A1 THR 73 HA 0.02 0.25 1.09 -0.75 4.39 4.99 1wv3A1 THR 73 HB 0.04 -0.05 0.09 -0.04 4.32 4.36 1wv3A1 THR 73 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 1wv3A1 LEU 74 H -0.01 0.74 0.36 -0.55 8.37 8.92 1wv3A1 LEU 74 HA -0.04 0.28 0.97 -0.75 4.35 4.81 1wv3A1 LEU 74 HB2 -0.02 0.02 0.15 -0.04 1.64 1.75 1wv3A1 LEU 74 HB3 -0.04 0.00 -0.11 -0.04 1.64 1.45 1wv3A1 LEU 74 HG -0.06 0.04 -0.15 -0.04 1.64 1.42 1wv3A1 LEU 74 HD13 -0.04 0.03 -0.38 -0.04 0.93 0.50 1wv3A1 LEU 74 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 1wv3A1 GLN 75 H -0.03 0.71 0.30 -0.55 8.47 8.90 1wv3A1 GLN 75 HA -0.11 0.30 1.07 -0.75 4.36 4.86 1wv3A1 GLN 75 HB2 0.03 -0.08 -0.08 -0.04 2.15 1.98 1wv3A1 GLN 75 HB3 0.10 -0.05 0.14 -0.04 2.02 2.18 1wv3A1 GLN 75 HG2 -0.68 -0.02 -0.13 -0.04 2.40 1.53 1wv3A1 GLN 75 HG3 -0.28 0.17 0.06 -0.04 2.39 2.29 1wv3A1 GLN 75 HE21 0.08 -0.03 0.00 -0.04 6.97 6.98 1wv3A1 GLN 75 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.54 1wv3A1 LEU 76 H -0.20 0.67 0.22 -0.55 8.37 8.51 1wv3A1 LEU 76 HA -0.10 0.25 1.01 -0.75 4.35 4.76 1wv3A1 LEU 76 HB2 -0.06 -0.12 -0.17 -0.04 1.64 1.24 1wv3A1 LEU 76 HB3 -0.06 0.32 0.11 -0.04 1.64 1.97 1wv3A1 LEU 76 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 1wv3A1 LEU 76 HD13 -0.10 0.02 -0.29 -0.04 0.93 0.52 1wv3A1 LEU 76 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.89 1wv3A1 TYR 77 H 0.08 0.75 0.33 -0.55 8.29 8.89 1wv3A1 TYR 77 HA -0.06 0.13 0.89 -0.75 4.56 4.77 1wv3A1 TYR 77 HB2 -0.21 -0.01 0.08 -0.04 3.06 2.89 1wv3A1 TYR 77 HB3 -0.13 -0.01 -0.00 -0.04 2.98 2.79 1wv3A1 TYR 77 HD2 -0.05 0.12 -0.10 -0.04 7.15 7.07 1wv3A1 TYR 77 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.80 1wv3A1 THR 78 H -0.00 0.16 0.20 -0.55 8.28 8.09 1wv3A1 THR 78 HA -0.23 0.32 0.91 -0.75 4.39 4.64 1wv3A1 THR 78 HB -0.24 -0.03 0.19 -0.04 4.32 4.20 1wv3A1 THR 78 HG23 -0.22 0.05 -0.18 -0.04 1.22 0.84 1wv3A1 GLU 79 H -0.14 0.23 0.16 -0.55 8.60 8.30 1wv3A1 GLU 79 HA -0.07 0.11 0.36 -0.75 4.29 3.94 1wv3A1 GLU 79 HB2 -0.07 0.06 0.10 -0.04 2.09 2.13 1wv3A1 GLU 79 HB3 -0.13 0.04 0.13 -0.04 1.99 2.00 1wv3A1 GLU 79 HG2 -0.04 0.00 -0.08 -0.04 2.34 2.18 1wv3A1 GLU 79 HG3 -0.05 0.04 -0.00 -0.04 2.34 2.29 1wv3A1 ALA 80 H -0.03 -0.01 -0.42 -0.55 8.40 7.39 1wv3A1 ALA 80 HA 0.02 0.11 0.43 -0.75 4.34 4.15 1wv3A1 ALA 80 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1wv3A1 ASP 81 H 0.04 0.47 -0.26 -0.55 8.40 8.11 1wv3A1 ASP 81 HA 0.08 0.26 0.69 -0.75 4.63 4.91 1wv3A1 ASP 81 HB2 0.15 0.05 0.04 -0.04 2.71 2.91 1wv3A1 ASP 81 HB3 0.19 -0.11 -0.09 -0.04 2.70 2.65 1wv3A1 TYR 82 H 0.15 0.32 -0.32 -0.55 8.29 7.88 1wv3A1 TYR 82 HA 0.02 0.36 0.85 -0.75 4.56 5.04 1wv3A1 TYR 82 HB2 -0.07 -0.11 0.07 -0.04 3.06 2.91 1wv3A1 TYR 82 HB3 -0.03 0.07 0.14 -0.04 2.98 3.12 1wv3A1 TYR 82 HD2 -0.08 -0.01 -0.18 -0.04 7.15 6.84 1wv3A1 TYR 82 HE2 0.10 -0.03 -0.13 -0.04 6.85 6.75 1wv3A1 ALA 83 H -0.48 0.55 0.43 -0.55 8.40 8.35 1wv3A1 ALA 83 HA -0.21 0.08 0.64 -0.75 4.34 4.10 1wv3A1 ALA 83 HB3 -0.16 0.03 -0.08 -0.04 1.41 1.15 1wv3A1 SER 84 H -0.47 0.21 0.17 -0.55 8.46 7.82 1wv3A1 SER 84 HA -0.25 0.31 1.09 -0.75 4.49 4.89 1wv3A1 SER 84 HB2 -0.17 -0.06 0.06 -0.04 3.95 3.74 1wv3A1 SER 84 HB3 -0.13 0.02 -0.05 -0.04 3.93 3.72 1wv3A1 PHE 85 H -0.05 0.73 0.29 -0.55 8.34 8.76 1wv3A1 PHE 85 HA -0.09 0.25 1.09 -0.75 4.62 5.11 1wv3A1 PHE 85 HB2 -0.13 -0.05 0.00 -0.04 3.15 2.93 1wv3A1 PHE 85 HB3 -0.10 0.08 -0.11 -0.04 3.06 2.88 1wv3A1 PHE 85 HD2 -0.07 0.04 -0.32 -0.04 7.28 6.89 1wv3A1 PHE 85 HE2 -0.04 0.03 -0.20 -0.04 7.38 7.12 1wv3A1 PHE 85 HZ -0.03 0.05 -0.16 -0.04 7.32 7.13 1wv3A1 ALA 86 H 0.02 0.61 0.23 -0.55 8.40 8.71 1wv3A1 ALA 86 HA -0.19 0.17 0.70 -0.75 4.34 4.27 1wv3A1 ALA 86 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1wv3A1 TYR 87 H -0.28 0.40 0.26 -0.55 8.29 8.11 1wv3A1 TYR 87 HA -0.37 0.03 0.37 -0.75 4.56 3.84 1wv3A1 TYR 87 HB2 -0.08 0.02 -0.04 -0.04 3.06 2.92 1wv3A1 TYR 87 HB3 -0.58 0.06 -0.06 -0.04 2.98 2.35 1wv3A1 TYR 87 HD2 -0.36 0.06 -0.14 -0.04 7.15 6.68 1wv3A1 TYR 87 HE2 -0.09 0.08 -0.20 -0.04 6.85 6.60 1wv3A1 PRO 88 HA 0.06 -0.00 0.44 -0.51 4.44 4.43 1wv3A1 PRO 88 HB2 0.26 0.12 0.03 -0.04 2.28 2.64 1wv3A1 PRO 88 HB3 0.10 -0.07 0.14 -0.04 2.02 2.15 1wv3A1 PRO 88 HG2 0.13 0.16 0.05 -0.04 2.03 2.33 1wv3A1 PRO 88 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1wv3A1 PRO 88 HD2 -0.74 0.05 0.11 -0.04 3.68 3.05 1wv3A1 PRO 88 HD3 -0.20 0.15 0.16 -0.04 3.65 3.71 1wv3A1 SER 89 H 0.07 0.06 0.20 -0.55 8.46 8.25 1wv3A1 SER 89 HA 0.09 0.17 0.43 -0.75 4.49 4.42 1wv3A1 SER 89 HB2 0.05 0.03 0.15 -0.04 3.95 4.14 1wv3A1 SER 89 HB3 0.05 -0.08 0.15 -0.04 3.93 4.01 1wv3A1 ILE 90 H 0.07 -0.10 -0.01 -0.55 8.25 7.66 1wv3A1 ILE 90 HA 0.04 0.33 1.07 -0.75 4.18 4.86 1wv3A1 ILE 90 HB 0.01 -0.01 0.03 -0.04 1.89 1.88 1wv3A1 ILE 90 HG12 0.04 -0.07 0.06 -0.04 1.49 1.48 1wv3A1 ILE 90 HG13 0.03 0.00 -0.06 -0.04 1.21 1.14 1wv3A1 ILE 90 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 1wv3A1 ILE 90 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1wv3A1 GLN 91 H 0.08 -0.05 0.07 -0.55 8.47 8.02 1wv3A1 GLN 91 HA 0.01 0.06 0.51 -0.75 4.36 4.19 1wv3A1 GLN 91 HB2 0.05 -0.04 0.14 -0.04 2.15 2.26 1wv3A1 GLN 91 HB3 0.05 0.00 0.14 -0.04 2.02 2.16 1wv3A1 GLN 91 HG2 0.13 -0.17 0.12 -0.04 2.40 2.43 1wv3A1 GLN 91 HG3 0.21 0.19 -0.04 -0.04 2.39 2.70 1wv3A1 GLN 91 HE21 0.06 -0.02 0.10 -0.04 6.97 7.07 1wv3A1 GLN 91 HE22 0.11 0.62 0.18 -0.04 7.69 8.57 1wv3A1 ASP 92 H -0.07 0.11 0.15 -0.55 8.40 8.05 1wv3A1 ASP 92 HA -0.64 0.28 0.95 -0.75 4.63 4.46 1wv3A1 ASP 92 HB2 -0.21 0.11 0.07 -0.04 2.71 2.64 1wv3A1 ASP 92 HB3 -0.21 0.00 0.12 -0.04 2.70 2.57 1wv3A1 THR 93 H 0.08 0.19 -0.21 -0.55 8.28 7.79 1wv3A1 THR 93 HA 0.14 0.29 0.84 -0.75 4.39 4.90 1wv3A1 THR 93 HB 0.06 0.07 0.10 -0.04 4.32 4.50 1wv3A1 THR 93 HG23 -0.03 -0.03 -0.15 -0.04 1.22 0.97 1wv3A1 THR 95 HA 0.02 0.03 0.47 -0.75 4.39 4.15 1wv3A1 THR 95 HB 0.03 0.08 0.01 -0.04 4.32 4.40 1wv3A1 THR 95 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.20 1wv3A1 ILE 96 H -0.01 0.52 0.27 -0.55 8.25 8.47 1wv3A1 ILE 96 HA -0.08 0.20 0.83 -0.75 4.18 4.38 1wv3A1 ILE 96 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 1wv3A1 ILE 96 HG12 -0.10 0.12 -0.18 -0.04 1.49 1.29 1wv3A1 ILE 96 HG13 -0.05 -0.09 -0.32 -0.04 1.21 0.72 1wv3A1 ILE 96 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.72 1wv3A1 ILE 96 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.62 1wv3A1 GLY 97 H -0.07 0.38 0.19 -0.55 8.43 8.38 1wv3A1 GLY 97 HA2 -0.04 0.25 0.40 -0.51 4.01 4.10 1wv3A1 GLY 97 HA3 -0.05 -0.07 0.30 -0.51 4.01 3.68 1wv3A1 PRO 98 HA -0.07 0.10 0.35 -0.51 4.44 4.31 1wv3A1 PRO 98 HB2 -0.05 -0.06 0.09 -0.04 2.28 2.21 1wv3A1 PRO 98 HB3 -0.04 0.28 0.06 -0.04 2.02 2.28 1wv3A1 PRO 98 HG2 -0.07 -0.12 -0.06 -0.04 2.03 1.74 1wv3A1 PRO 98 HG3 -0.03 0.22 0.16 -0.04 2.03 2.34 1wv3A1 PRO 98 HD2 -0.06 -0.07 0.00 -0.04 3.68 3.51 1wv3A1 PRO 98 HD3 -0.04 0.26 -0.31 -0.04 3.65 3.53 1wv3A1 ASN 99 H -0.20 0.02 -0.30 -0.55 8.53 7.50 1wv3A1 ASN 99 HA -0.28 0.15 0.56 -0.75 4.76 4.44 1wv3A1 ASN 99 HB2 -0.88 -0.03 -0.03 -0.04 2.88 1.90 1wv3A1 ASN 99 HB3 -1.50 -0.06 0.03 -0.04 2.79 1.22 1wv3A1 ASN 99 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1wv3A1 ASN 99 HD22 -0.14 -0.02 -0.05 -0.04 7.74 7.50 1wv3A1 ALA 100 H -0.25 0.13 0.14 -0.55 8.40 7.88 1wv3A1 ALA 100 HA -0.10 0.17 0.33 -0.75 4.34 3.99 1wv3A1 ALA 100 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1wv3A1 TYR 101 H -0.69 -0.08 -0.43 -0.55 8.29 6.54 1wv3A1 TYR 101 HA -0.01 0.23 0.65 -0.75 4.56 4.67 1wv3A1 TYR 101 HB2 -0.01 0.01 0.04 -0.04 3.06 3.07 1wv3A1 TYR 101 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.89 1wv3A1 TYR 101 HD2 -0.01 0.03 -0.21 -0.04 7.15 6.93 1wv3A1 TYR 101 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1wv3A1 ASP 102 H -0.23 0.37 -0.39 -0.55 8.40 7.61 1wv3A1 ASP 102 HA 0.05 -0.00 0.42 -0.75 4.63 4.34 1wv3A1 ASP 102 HB2 -0.12 0.26 -0.02 -0.04 2.71 2.78 1wv3A1 ASP 102 HB3 -0.07 0.04 -0.15 -0.04 2.70 2.49 1wv3A1 ASP 103 H -0.01 0.20 0.18 -0.55 8.40 8.22 1wv3A1 ASP 103 HA -0.03 0.01 0.35 -0.75 4.63 4.21 1wv3A1 ASP 103 HB2 -0.05 0.31 0.30 -0.04 2.71 3.23 1wv3A1 ASP 103 HB3 -0.05 -0.13 0.17 -0.04 2.70 2.65 1wv3A1 VAL 105 HA -0.09 0.07 0.35 -0.75 4.13 3.71 1wv3A1 VAL 105 HB -0.06 -0.13 0.09 -0.04 2.12 1.98 1wv3A1 VAL 105 HG13 -0.08 -0.06 -0.34 -0.04 0.97 0.45 1wv3A1 VAL 105 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.60 1wv3A1 ILE 106 H -0.06 0.55 0.07 -0.55 8.25 8.25 1wv3A1 ILE 106 HA -0.03 0.27 0.88 -0.75 4.18 4.55 1wv3A1 ILE 106 HB -0.03 -0.05 0.03 -0.04 1.89 1.79 1wv3A1 ILE 106 HG12 -0.03 0.14 -0.16 -0.04 1.49 1.40 1wv3A1 ILE 106 HG13 -0.07 -0.01 -0.35 -0.04 1.21 0.74 1wv3A1 ILE 106 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 1wv3A1 ILE 106 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1wv3A1 GLN 107 H -0.02 0.24 0.04 -0.55 8.47 8.18 1wv3A1 GLN 107 HA -0.03 0.13 0.39 -0.75 4.36 4.09 1wv3A1 GLN 107 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 1wv3A1 GLN 107 HB3 -0.01 0.00 -0.06 -0.04 2.02 1.91 1wv3A1 GLN 107 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.32 1wv3A1 GLN 107 HG3 -0.02 0.02 0.07 -0.04 2.39 2.41 1wv3A1 GLN 107 HE21 -0.06 0.03 -0.10 -0.04 6.97 6.81 1wv3A1 GLN 107 HE22 -0.04 0.01 0.05 -0.04 7.69 7.66 1wv3A1 SER 108 H -0.01 0.04 -0.31 -0.55 8.46 7.64 1wv3A1 SER 108 HA -0.00 0.09 0.47 -0.75 4.49 4.29 1wv3A1 SER 108 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1wv3A1 SER 108 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1wv3A1 LEU 109 H -0.02 0.31 -0.44 -0.55 8.37 7.67 1wv3A1 LEU 109 HA -0.01 0.13 0.42 -0.75 4.35 4.13 1wv3A1 LEU 109 HB2 -0.03 0.09 -0.08 -0.04 1.64 1.57 1wv3A1 LEU 109 HB3 -0.03 0.20 -0.15 -0.04 1.64 1.62 1wv3A1 LEU 109 HG -0.03 0.05 -0.04 -0.04 1.64 1.57 1wv3A1 LEU 109 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1wv3A1 LEU 109 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1wv3A1 ASN 111 HA 0.00 -0.09 0.35 -0.75 4.76 4.27 1wv3A1 ASN 111 HB2 0.01 -0.01 0.00 -0.04 2.88 2.84 1wv3A1 ASN 111 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1wv3A1 ASN 111 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 1wv3A1 ASN 111 HD22 0.02 -0.02 0.05 -0.04 7.74 7.75 1wv3A1 ALA 112 H 0.01 0.00 0.14 -0.55 8.40 8.01 1wv3A1 ALA 112 HA -0.01 0.34 0.99 -0.75 4.34 4.91 1wv3A1 ALA 112 HB3 0.01 -0.05 0.00 -0.04 1.41 1.33 1wv3A1 ILE 113 H -0.00 0.58 0.40 -0.55 8.25 8.68 1wv3A1 ILE 113 HA 0.04 0.22 0.99 -0.75 4.18 4.68 1wv3A1 ILE 113 HB 0.04 0.04 0.07 -0.04 1.89 1.99 1wv3A1 ILE 113 HG12 -0.02 0.11 0.07 -0.04 1.49 1.62 1wv3A1 ILE 113 HG13 -0.00 -0.11 -0.19 -0.04 1.21 0.86 1wv3A1 ILE 113 HG23 0.02 0.00 -0.18 -0.04 0.93 0.74 1wv3A1 ILE 113 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1wv3A1 ILE 114 H 0.04 0.65 0.37 -0.55 8.25 8.76 1wv3A1 ILE 114 HA 0.04 0.17 1.02 -0.75 4.18 4.66 1wv3A1 ILE 114 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 1wv3A1 ILE 114 HG12 0.03 0.04 -0.09 -0.04 1.49 1.44 1wv3A1 ILE 114 HG13 0.03 -0.01 -0.24 -0.04 1.21 0.94 1wv3A1 ILE 114 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 1wv3A1 ILE 114 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1wv3A1 ILE 115 H 0.07 0.28 0.24 -0.55 8.25 8.29 1wv3A1 ILE 115 HA 0.06 0.30 1.04 -0.75 4.18 4.82 1wv3A1 ILE 115 HB 0.07 -0.00 0.08 -0.04 1.89 2.00 1wv3A1 ILE 115 HG12 0.02 -0.04 -0.26 -0.04 1.49 1.17 1wv3A1 ILE 115 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 1wv3A1 ILE 115 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 1wv3A1 ILE 115 HD13 0.02 0.04 -0.10 -0.04 0.88 0.80 1wv3A1 LYS 116 H 0.06 0.71 0.35 -0.55 8.42 8.98 1wv3A1 LYS 116 HA 0.06 0.22 0.93 -0.75 4.32 4.78 1wv3A1 LYS 116 HB2 -0.10 0.01 0.25 -0.04 1.87 1.99 1wv3A1 LYS 116 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.63 1wv3A1 LYS 116 HG2 -0.00 0.08 -0.09 -0.04 1.46 1.41 1wv3A1 LYS 116 HG3 -0.04 -0.03 -0.20 -0.04 1.46 1.15 1wv3A1 LYS 116 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 1wv3A1 LYS 116 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 1wv3A1 LYS 116 HE2 -0.02 0.01 -0.17 -0.04 2.99 2.77 1wv3A1 LYS 116 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1wv3A1 ASP 117 H -0.37 0.45 0.31 -0.55 8.40 8.24 1wv3A1 ASP 117 HA -0.33 0.00 0.41 -0.75 4.63 3.96 1wv3A1 ASP 117 HB2 -0.12 0.17 0.10 -0.04 2.71 2.82 1wv3A1 ASP 117 HB3 -0.20 0.00 0.19 -0.04 2.70 2.66 1wv3A1 PHE 118 H -0.90 0.16 -0.25 -0.55 8.34 6.79 1wv3A1 PHE 118 HA -0.35 0.18 0.48 -0.75 4.62 4.18 1wv3A1 PHE 118 HB2 -1.29 0.07 -0.01 -0.04 3.15 1.88 1wv3A1 PHE 118 HB3 -0.83 0.03 -0.07 -0.04 3.06 2.16 1wv3A1 PHE 118 HD2 -0.26 0.01 -0.32 -0.04 7.28 6.67 1wv3A1 PHE 118 HE2 -0.04 0.20 -0.13 -0.04 7.38 7.37 1wv3A1 PHE 118 HZ -0.02 0.06 -0.22 -0.04 7.32 7.10 1wv3A1 GLN 119 H -0.66 0.02 -0.22 -0.55 8.47 7.05 1wv3A1 GLN 119 HA -0.06 0.19 0.40 -0.75 4.36 4.14 1wv3A1 GLN 119 HB2 -0.28 -0.09 0.04 -0.04 2.15 1.77 1wv3A1 GLN 119 HB3 -0.13 0.03 0.02 -0.04 2.02 1.90 1wv3A1 GLN 119 HG2 -0.53 -0.08 -0.02 -0.04 2.40 1.73 1wv3A1 GLN 119 HG3 -0.19 0.01 -0.11 -0.04 2.39 2.06 1wv3A1 GLN 119 HE21 0.15 0.21 -0.44 -0.04 6.97 6.84 1wv3A1 GLN 119 HE22 0.13 0.29 -0.42 -0.04 7.69 7.65 1wv3A1 SER 120 H -0.22 0.25 -0.42 -0.55 8.46 7.52 1wv3A1 SER 120 HA -0.09 0.21 0.88 -0.75 4.49 4.74 1wv3A1 SER 120 HB2 -0.12 -0.04 0.18 -0.04 3.95 3.93 1wv3A1 SER 120 HB3 -0.13 0.01 -0.01 -0.04 3.93 3.76 1wv3A1 ILE 121 H -0.12 0.53 -0.36 -0.55 8.25 7.75 1wv3A1 ILE 121 HA -0.19 0.02 0.42 -0.75 4.18 3.67 1wv3A1 ILE 121 HB -0.12 0.02 0.16 -0.04 1.89 1.91 1wv3A1 ILE 121 HG12 0.00 -0.08 -0.16 -0.04 1.49 1.21 1wv3A1 ILE 121 HG13 -0.09 -0.01 -0.17 -0.04 1.21 0.91 1wv3A1 ILE 121 HG23 0.05 0.05 0.01 -0.04 0.93 1.01 1wv3A1 ILE 121 HD13 0.09 0.01 -0.20 -0.04 0.88 0.74 1wv3A1 GLN 122 H -0.03 0.20 -0.20 -0.55 8.47 7.89 1wv3A1 GLN 122 HA 0.01 0.06 0.38 -0.75 4.36 4.05 1wv3A1 GLN 122 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.15 1wv3A1 GLN 122 HB3 0.00 0.01 0.00 -0.04 2.02 2.00 1wv3A1 GLN 122 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 1wv3A1 GLN 122 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 1wv3A1 GLN 122 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.90 1wv3A1 GLN 122 HE22 0.05 0.06 -0.03 -0.04 7.69 7.72 1wv3A1 GLU 123 H -0.06 0.18 -0.38 -0.55 8.60 7.80 1wv3A1 GLU 123 HA -0.01 0.16 0.72 -0.75 4.29 4.41 1wv3A1 GLU 123 HB2 -0.06 0.07 0.13 -0.04 2.09 2.19 1wv3A1 GLU 123 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1wv3A1 GLU 123 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1wv3A1 GLU 123 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 1wv3A1 SER 124 H -0.14 0.45 0.16 -0.55 8.46 8.39 1wv3A1 SER 124 HA -0.03 0.11 0.58 -0.75 4.49 4.40 1wv3A1 SER 124 HB2 -0.80 -0.03 0.04 -0.04 3.95 3.12 1wv3A1 SER 124 HB3 -0.33 -0.02 0.08 -0.04 3.93 3.62 1wv3A1 GLN 125 H -0.08 0.56 0.02 -0.55 8.47 8.43 1wv3A1 GLN 125 HA 0.04 0.09 0.32 -0.75 4.36 4.05 1wv3A1 GLN 125 HB2 0.24 0.32 0.21 -0.04 2.15 2.88 1wv3A1 GLN 125 HB3 0.20 -0.13 0.24 -0.04 2.02 2.28 1wv3A1 GLN 125 HG2 0.06 0.10 -0.44 -0.04 2.40 2.08 1wv3A1 GLN 125 HG3 0.10 -0.05 -0.07 -0.04 2.39 2.33 1wv3A1 GLN 125 HE21 0.03 -0.13 0.05 -0.04 6.97 6.88 1wv3A1 GLN 125 HE22 0.02 0.24 -0.13 -0.04 7.69 7.78 1wv3A1 TYR 126 H -0.38 0.11 -0.25 -0.55 8.29 7.22 1wv3A1 TYR 126 HA -0.16 0.15 0.72 -0.75 4.56 4.52 1wv3A1 TYR 126 HB2 -0.62 -0.02 -0.20 -0.04 3.06 2.19 1wv3A1 TYR 126 HB3 -1.15 0.03 -0.31 -0.04 2.98 1.51 1wv3A1 TYR 126 HD2 -0.22 0.19 -0.36 -0.04 7.15 6.72 1wv3A1 TYR 126 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.60 1wv3A1 VAL 127 H 0.04 0.63 0.28 -0.55 8.24 8.64 1wv3A1 VAL 127 HA -0.07 0.20 0.73 -0.75 4.13 4.24 1wv3A1 VAL 127 HB 0.04 0.04 0.07 -0.04 2.12 2.23 1wv3A1 VAL 127 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1wv3A1 VAL 127 HG23 0.04 0.04 -0.16 -0.04 0.95 0.82 1wv3A1 ARG 128 H 0.03 0.58 0.29 -0.55 8.46 8.80 1wv3A1 ARG 128 HA 0.03 0.30 1.01 -0.75 4.34 4.93 1wv3A1 ARG 128 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.80 1wv3A1 ARG 128 HB3 0.01 0.02 -0.12 -0.04 1.80 1.66 1wv3A1 ARG 128 HG2 0.03 0.03 -0.23 -0.04 1.67 1.45 1wv3A1 ARG 128 HG3 0.16 -0.02 -0.30 -0.04 1.67 1.48 1wv3A1 ARG 128 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.04 1wv3A1 ARG 128 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.02 1wv3A1 ILE 129 H 0.02 0.71 0.32 -0.55 8.25 8.75 1wv3A1 ILE 129 HA 0.04 0.34 1.15 -0.75 4.18 4.95 1wv3A1 ILE 129 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 1wv3A1 ILE 129 HG12 0.11 0.00 -0.30 -0.04 1.49 1.26 1wv3A1 ILE 129 HG13 0.04 0.10 0.01 -0.04 1.21 1.32 1wv3A1 ILE 129 HG23 0.06 0.04 -0.03 -0.04 0.93 0.96 1wv3A1 ILE 129 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 1wv3A1 VAL 130 H 0.04 0.64 0.36 -0.55 8.24 8.73 1wv3A1 VAL 130 HA -0.06 0.38 1.20 -0.75 4.13 4.90 1wv3A1 VAL 130 HB -0.00 -0.10 0.11 -0.04 2.12 2.09 1wv3A1 VAL 130 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.76 1wv3A1 VAL 130 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1wv3A1 HIS 131 H -0.37 0.70 0.38 -0.55 8.41 8.57 1wv3A1 HIS 131 HA -0.01 0.13 0.88 -0.75 4.63 4.87 1wv3A1 HIS 131 HB2 -0.01 0.00 0.09 -0.04 3.26 3.30 1wv3A1 HIS 131 HB3 -0.02 -0.03 -0.14 -0.04 3.20 2.97 1wv3A1 HIS 131 HD2 -0.03 -0.09 -0.21 -0.04 6.97 6.60 1wv3A1 HIS 131 HE1 -0.04 0.05 -0.17 -0.04 7.75 7.54 1wv3A1 ASP 132 H 0.09 0.15 0.17 -0.55 8.40 8.27 1wv3A1 ASP 132 HA -0.03 0.17 0.78 -0.75 4.63 4.79 1wv3A1 ASP 132 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 1wv3A1 ASP 132 HB3 0.01 0.06 0.11 -0.04 2.70 2.85 1wv3A1 LYS 133 H 0.01 0.12 0.18 -0.55 8.42 8.17 1wv3A1 LYS 133 HA 0.05 0.21 0.39 -0.75 4.32 4.22 1wv3A1 LYS 133 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1wv3A1 LYS 133 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.88 1wv3A1 LYS 133 HG2 0.01 -0.10 0.06 -0.04 1.46 1.39 1wv3A1 LYS 133 HG3 0.01 0.05 -0.24 -0.04 1.46 1.24 1wv3A1 LYS 133 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1wv3A1 LYS 133 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1wv3A1 LYS 133 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1wv3A1 LYS 133 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1wv3A1 ASN 134 H 0.04 -0.02 -0.44 -0.55 8.53 7.56 1wv3A1 ASN 134 HA 0.02 0.20 0.73 -0.75 4.76 4.96 1wv3A1 ASN 134 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 1wv3A1 ASN 134 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 1wv3A1 ASN 134 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1wv3A1 ASN 134 HD22 0.01 0.02 0.00 -0.04 7.74 7.74 1wv3A1 THR 135 H 0.08 0.45 -0.33 -0.55 8.28 7.93 1wv3A1 THR 135 HA 0.01 0.14 0.94 -0.75 4.39 4.72 1wv3A1 THR 135 HB 0.09 0.02 0.10 -0.04 4.32 4.49 1wv3A1 THR 135 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1wv3A1 ASP 136 H -0.01 0.12 0.11 -0.55 8.40 8.07 1wv3A1 ASP 136 HA -0.17 0.19 0.66 -0.75 4.63 4.56 1wv3A1 ASP 136 HB2 0.10 -0.09 0.13 -0.04 2.71 2.81 1wv3A1 ASP 136 HB3 -0.11 0.03 -0.06 -0.04 2.70 2.52 1wv3A1 VAL 137 H -0.40 0.29 0.22 -0.55 8.24 7.80 1wv3A1 VAL 137 HA -0.08 0.27 1.03 -0.75 4.13 4.60 1wv3A1 VAL 137 HB -0.64 0.03 0.05 -0.04 2.12 1.52 1wv3A1 VAL 137 HG13 -0.09 -0.02 -0.23 -0.04 0.97 0.59 1wv3A1 VAL 137 HG23 -0.36 0.01 -0.27 -0.04 0.95 0.28 1wv3A1 TYR 138 H 0.22 0.65 0.33 -0.55 8.29 8.94 1wv3A1 TYR 138 HA -0.03 0.35 0.93 -0.75 4.56 5.06 1wv3A1 TYR 138 HB2 0.02 -0.05 0.03 -0.04 3.06 3.02 1wv3A1 TYR 138 HB3 -0.05 -0.11 -0.25 -0.04 2.98 2.54 1wv3A1 TYR 138 HD2 0.10 0.08 -0.37 -0.04 7.15 6.91 1wv3A1 TYR 138 HE2 0.08 0.12 -0.16 -0.04 6.85 6.85 1wv3A1 ILE 139 H 0.03 0.65 0.21 -0.55 8.25 8.59 1wv3A1 ILE 139 HA -0.06 0.29 1.00 -0.75 4.18 4.65 1wv3A1 ILE 139 HB 0.00 0.02 0.13 -0.04 1.89 2.00 1wv3A1 ILE 139 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 1wv3A1 ILE 139 HG13 -0.02 -0.07 -0.46 -0.04 1.21 0.62 1wv3A1 ILE 139 HG23 0.00 0.02 -0.04 -0.04 0.93 0.86 1wv3A1 ILE 139 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 1wv3A1 ASN 140 H -0.13 0.83 0.32 -0.55 8.53 9.01 1wv3A1 ASN 140 HA 0.01 0.02 0.38 -0.75 4.76 4.42 1wv3A1 ASN 140 HB2 0.05 0.13 -0.02 -0.04 2.88 3.00 1wv3A1 ASN 140 HB3 0.13 0.03 0.24 -0.04 2.79 3.15 1wv3A1 ASN 140 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1wv3A1 ASN 140 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1wv3A1 TYR 141 H -0.48 0.06 -0.38 -0.55 8.29 6.95 1wv3A1 TYR 141 HA 0.10 -0.05 0.09 -0.75 4.56 3.95 1wv3A1 TYR 141 HB2 0.05 0.17 -0.11 -0.04 3.06 3.12 1wv3A1 TYR 141 HB3 0.00 0.23 0.10 -0.04 2.98 3.27 1wv3A1 TYR 141 HD2 -0.04 0.02 -0.29 -0.04 7.15 6.80 1wv3A1 TYR 141 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1wv3A1 GLU 142 H 0.11 0.27 -0.42 -0.55 8.60 8.01 1wv3A1 GLU 142 HA 0.16 0.15 0.95 -0.75 4.29 4.80 1wv3A1 GLU 142 HB2 0.08 0.05 0.01 -0.04 2.09 2.19 1wv3A1 GLU 142 HB3 0.05 0.07 0.12 -0.04 1.99 2.20 1wv3A1 GLU 142 HG2 0.02 0.13 -0.19 -0.04 2.34 2.26 1wv3A1 GLU 142 HG3 0.05 -0.03 0.10 -0.04 2.34 2.41 1wv3A1 LEU 143 H 0.08 0.16 0.14 -0.55 8.37 8.19 1wv3A1 LEU 143 HA -0.65 0.09 0.52 -0.75 4.35 3.56 1wv3A1 LEU 143 HB2 -0.24 0.09 0.12 -0.04 1.64 1.57 1wv3A1 LEU 143 HB3 -0.09 -0.05 0.13 -0.04 1.64 1.59 1wv3A1 LEU 143 HG -0.19 0.13 -0.23 -0.04 1.64 1.31 1wv3A1 LEU 143 HD13 -0.62 0.02 0.02 -0.04 0.93 0.31 1wv3A1 LEU 143 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.76 1wv3A1 GLN 144 H -0.26 0.63 0.42 -0.55 8.47 8.72 1wv3A1 GLN 144 HA -0.04 0.03 0.72 -0.75 4.36 4.32 1wv3A1 GLN 144 HB2 -0.05 0.05 0.10 -0.04 2.15 2.21 1wv3A1 GLN 144 HB3 0.04 -0.05 -0.01 -0.04 2.02 1.96 1wv3A1 GLN 144 HG2 -0.08 0.09 -0.00 -0.04 2.40 2.37 1wv3A1 GLN 144 HG3 -0.01 -0.05 -0.13 -0.04 2.39 2.16 1wv3A1 GLN 144 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1wv3A1 GLN 144 HE22 -0.02 0.33 -0.13 -0.04 7.69 7.84 1wv3A1 GLU 145 H -0.01 0.03 0.19 -0.55 8.60 8.27 1wv3A1 GLU 145 HA -0.00 0.17 0.68 -0.75 4.29 4.39 1wv3A1 GLU 145 HB2 -0.00 -0.09 0.15 -0.04 2.09 2.10 1wv3A1 GLU 145 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1wv3A1 GLU 145 HG2 -0.01 0.03 0.08 -0.04 2.34 2.41 1wv3A1 GLU 145 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.32 1wv3A1 GLN 146 H 0.01 -0.02 0.10 -0.55 8.47 8.01 1wv3A1 GLN 146 HA -0.02 0.07 0.49 -0.75 4.36 4.15 1wv3A1 GLN 146 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1wv3A1 GLN 146 HB3 -0.04 -0.07 0.13 -0.04 2.02 2.01 1wv3A1 GLN 146 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 1wv3A1 GLN 146 HG3 -0.01 -0.08 0.09 -0.04 2.39 2.35 1wv3A1 GLN 146 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1wv3A1 GLN 146 HE22 -0.02 -0.01 0.04 -0.04 7.69 7.66 1wv3A1 LEU 147 H -0.10 0.06 0.17 -0.55 8.37 7.95 1wv3A1 LEU 147 HA -0.72 0.22 0.48 -0.75 4.35 3.58 1wv3A1 LEU 147 HB2 -0.15 -0.09 0.12 -0.04 1.64 1.48 1wv3A1 LEU 147 HB3 -0.27 0.16 0.17 -0.04 1.64 1.66 1wv3A1 LEU 147 HG -0.09 -0.05 0.09 -0.04 1.64 1.55 1wv3A1 LEU 147 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 1wv3A1 LEU 147 HD23 -0.12 0.04 -0.19 -0.04 0.89 0.58 1wv3A1 THR 148 H -0.10 0.05 -0.08 -0.55 8.28 7.60 1wv3A1 THR 148 HA -0.07 0.40 1.07 -0.75 4.39 5.05 1wv3A1 THR 148 HB -0.05 -0.06 0.08 -0.04 4.32 4.25 1wv3A1 THR 148 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 1wv3A1 ASN 149 H 0.02 0.66 0.27 -0.55 8.53 8.94 1wv3A1 ASN 149 HA -0.02 0.13 0.98 -0.75 4.76 5.10 1wv3A1 ASN 149 HB2 0.03 -0.01 -0.08 -0.04 2.88 2.78 1wv3A1 ASN 149 HB3 0.01 0.02 0.01 -0.04 2.79 2.80 1wv3A1 ASN 149 HD21 0.53 0.20 -0.20 -0.04 7.03 7.53 1wv3A1 ASN 149 HD22 0.16 -0.05 -0.15 -0.04 7.74 7.65 1wv3A1 LYS 150 H -0.06 0.12 0.16 -0.55 8.42 8.09 1wv3A1 LYS 150 HA -0.10 0.23 0.75 -0.75 4.32 4.45 1wv3A1 LYS 150 HB2 -0.16 -0.03 0.11 -0.04 1.87 1.76 1wv3A1 LYS 150 HB3 -0.64 0.03 -0.06 -0.04 1.79 1.08 1wv3A1 LYS 150 HG2 -0.41 0.04 -0.10 -0.04 1.46 0.94 1wv3A1 LYS 150 HG3 -0.21 -0.05 -0.02 -0.04 1.46 1.14 1wv3A1 LYS 150 HD2 -0.31 -0.01 -0.02 -0.04 1.69 1.31 1wv3A1 LYS 150 HD3 -1.31 0.04 -0.07 -0.04 1.68 0.29 1wv3A1 LYS 150 HE2 -0.40 0.00 -0.08 -0.04 2.99 2.47 1wv3A1 LYS 150 HE3 -0.19 -0.02 -0.04 -0.04 2.99 2.69 1wv3A1 ALA 151 H -0.05 0.76 0.28 -0.55 8.40 8.84 1wv3A1 ALA 151 HA 0.04 0.11 0.80 -0.75 4.34 4.53 1wv3A1 ALA 151 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 1wv3A1 TYR 152 H 0.31 0.12 0.06 -0.55 8.29 8.23 1wv3A1 TYR 152 HA 0.12 0.16 0.82 -0.75 4.56 4.91 1wv3A1 TYR 152 HB2 0.00 -0.06 0.06 -0.04 3.06 3.03 1wv3A1 TYR 152 HB3 0.04 0.13 0.16 -0.04 2.98 3.27 1wv3A1 TYR 152 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 1wv3A1 TYR 152 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1wv3A1 ILE 153 H 0.17 0.62 0.28 -0.55 8.25 8.77 1wv3A1 ILE 153 HA 0.05 0.03 0.25 -0.75 4.18 3.76 1wv3A1 ILE 153 HB 0.09 0.02 0.15 -0.04 1.89 2.10 1wv3A1 ILE 153 HG12 0.08 -0.04 -0.36 -0.04 1.49 1.13 1wv3A1 ILE 153 HG13 0.07 0.10 -0.16 -0.04 1.21 1.19 1wv3A1 ILE 153 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 1wv3A1 ILE 153 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 1wv3A1 GLY 154 H -0.04 0.77 0.34 -0.55 8.43 8.97 1wv3A1 GLY 154 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 1wv3A1 GLY 154 HA3 -0.03 0.11 0.69 -0.51 4.01 4.27 1wv3A1 ASP 155 H -0.07 0.55 -0.27 -0.55 8.40 8.07 1wv3A1 ASP 155 HA -0.19 0.05 0.49 -0.75 4.63 4.22 1wv3A1 ASP 155 HB2 -0.03 0.18 0.05 -0.04 2.71 2.87 1wv3A1 ASP 155 HB3 -0.06 -0.03 -0.03 -0.04 2.70 2.54 1wv3A1 HIS 156 H -0.13 0.08 0.26 -0.55 8.41 8.08 1wv3A1 HIS 156 HA -0.45 0.40 1.15 -0.75 4.63 4.97 1wv3A1 HIS 156 HB2 -0.10 -0.14 0.16 -0.04 3.26 3.15 1wv3A1 HIS 156 HB3 -0.35 0.07 0.03 -0.04 3.20 2.91 1wv3A1 HIS 156 HD2 -0.71 0.03 -0.08 -0.04 6.97 6.17 1wv3A1 HIS 156 HE1 0.17 -0.03 -0.00 -0.04 7.75 7.84 1wv3A1 ILE 157 H -0.38 0.71 0.38 -0.55 8.25 8.42 1wv3A1 ILE 157 HA -0.10 0.33 1.11 -0.75 4.18 4.76 1wv3A1 ILE 157 HB -0.15 -0.06 0.03 -0.04 1.89 1.67 1wv3A1 ILE 157 HG12 -0.07 0.04 -0.15 -0.04 1.49 1.26 1wv3A1 ILE 157 HG13 -0.14 -0.06 -0.34 -0.04 1.21 0.63 1wv3A1 ILE 157 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1wv3A1 ILE 157 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 1wv3A1 TYR 158 H 0.07 0.59 0.34 -0.55 8.29 8.74 1wv3A1 TYR 158 HA 0.00 0.39 0.98 -0.75 4.56 5.17 1wv3A1 TYR 158 HB2 -0.08 0.00 -0.15 -0.04 3.06 2.79 1wv3A1 TYR 158 HB3 -0.04 -0.10 0.03 -0.04 2.98 2.83 1wv3A1 TYR 158 HD2 0.04 0.00 -0.25 -0.04 7.15 6.90 1wv3A1 TYR 158 HE2 0.10 0.03 -0.25 -0.04 6.85 6.69 1wv3A1 VAL 159 H -0.53 0.69 0.17 -0.55 8.24 8.02 1wv3A1 VAL 159 HA -0.06 0.17 0.68 -0.75 4.13 4.16 1wv3A1 VAL 159 HB -0.07 0.02 -0.08 -0.04 2.12 1.94 1wv3A1 VAL 159 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.70 1wv3A1 VAL 159 HG23 -0.06 0.05 -0.14 -0.04 0.95 0.76 1wv3A1 GLU 160 H -0.05 0.21 0.13 -0.55 8.60 8.34 1wv3A1 GLU 160 HA -0.01 0.01 0.36 -0.75 4.29 3.89 1wv3A1 GLU 160 HB2 -0.06 0.11 -0.17 -0.04 2.09 1.92 1wv3A1 GLU 160 HB3 -0.02 0.04 0.19 -0.04 1.99 2.15 1wv3A1 GLU 160 HG2 0.00 -0.01 0.11 -0.04 2.34 2.40 1wv3A1 GLU 160 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 1wv3A1 GLY 161 H -0.34 0.02 -0.26 -0.55 8.43 7.31 1wv3A1 GLY 161 HA2 0.21 -0.03 0.23 -0.51 4.01 3.91 1wv3A1 GLY 161 HA3 0.06 0.11 0.43 -0.51 4.01 4.10 1wv3A1 ILE 162 H -0.32 0.55 -0.27 -0.55 8.25 7.66 1wv3A1 ILE 162 HA 0.09 0.30 1.18 -0.75 4.18 5.00 1wv3A1 ILE 162 HB 0.03 0.06 0.03 -0.04 1.89 1.97 1wv3A1 ILE 162 HG12 -0.10 0.25 0.01 -0.04 1.49 1.61 1wv3A1 ILE 162 HG13 -0.10 -0.14 -0.20 -0.04 1.21 0.73 1wv3A1 ILE 162 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1wv3A1 ILE 162 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 1wv3A1 TRP 163 H 0.17 0.56 0.34 -0.55 7.97 8.49 1wv3A1 TRP 163 HA 0.02 0.28 0.93 -0.75 4.62 5.10 1wv3A1 TRP 163 HB2 -0.15 -0.01 -0.02 -0.04 3.23 3.01 1wv3A1 TRP 163 HB3 -0.24 -0.05 0.17 -0.04 3.23 3.07 1wv3A1 TRP 163 HD1 0.06 -0.02 -0.11 -0.04 7.22 7.12 1wv3A1 TRP 163 HE1 -0.22 -0.02 -0.12 -0.04 10.20 9.81 1wv3A1 TRP 163 HE3 -0.03 -0.17 -0.41 -0.04 7.59 6.94 1wv3A1 TRP 163 HZ2 -0.12 0.00 -0.13 -0.04 7.44 7.15 1wv3A1 TRP 163 HZ3 0.08 -0.06 -0.46 -0.04 7.13 6.65 1wv3A1 TRP 163 HH2 0.22 -0.02 -0.17 -0.04 7.19 7.18 1wv3A1 LEU 164 H -0.42 0.64 0.40 -0.55 8.37 8.44 1wv3A1 LEU 164 HA -0.20 0.38 1.03 -0.75 4.35 4.80 1wv3A1 LEU 164 HB2 -0.20 -0.12 0.00 -0.04 1.64 1.28 1wv3A1 LEU 164 HB3 -0.16 0.00 -0.02 -0.04 1.64 1.42 1wv3A1 LEU 164 HG -0.07 -0.02 -0.49 -0.04 1.64 1.01 1wv3A1 LEU 164 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.63 1wv3A1 LEU 164 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 1wv3A1 GLU 165 H -0.34 0.56 0.30 -0.55 8.60 8.57 1wv3A1 GLU 165 HA -0.46 0.34 0.97 -0.75 4.29 4.38 1wv3A1 GLU 165 HB2 -0.84 0.01 -0.13 -0.04 2.09 1.08 1wv3A1 GLU 165 HB3 -0.11 -0.13 0.11 -0.04 1.99 1.81 1wv3A1 GLU 165 HG2 -0.08 0.02 -0.24 -0.04 2.34 2.00 1wv3A1 GLU 165 HG3 -0.26 0.14 -0.10 -0.04 2.34 2.07 1wv3A1 VAL 166 H -0.19 0.51 0.15 -0.55 8.24 8.16 1wv3A1 VAL 166 HA -0.02 0.09 0.60 -0.75 4.13 4.04 1wv3A1 VAL 166 HB -0.03 0.07 0.05 -0.04 2.12 2.17 1wv3A1 VAL 166 HG13 0.09 0.01 -0.27 -0.04 0.97 0.75 1wv3A1 VAL 166 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1wv3A1 GLN 167 H 0.01 0.56 0.38 -0.55 8.47 8.87 1wv3A1 GLN 167 HA 0.03 0.12 0.83 -0.75 4.36 4.58 1wv3A1 GLN 167 HB2 -0.07 0.13 0.00 -0.04 2.15 2.18 1wv3A1 GLN 167 HB3 0.00 -0.16 0.12 -0.04 2.02 1.94 1wv3A1 GLN 167 HG2 -0.01 0.06 -0.44 -0.04 2.40 1.97 1wv3A1 GLN 167 HG3 0.02 -0.01 -0.12 -0.04 2.39 2.24 1wv3A1 GLN 167 HE21 0.06 0.00 -0.02 -0.04 6.97 6.97 1wv3A1 GLN 167 HE22 0.08 -0.00 -0.12 -0.04 7.69 7.60 1wv3A1 ALA 168 H 0.05 0.15 0.14 -0.55 8.40 8.19 1wv3A1 ALA 168 HA 0.14 0.11 0.39 -0.75 4.34 4.23 1wv3A1 ALA 168 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1wv3A1 ASP 169 H -0.00 0.01 -0.16 -0.55 8.40 7.70 1wv3A1 ASP 169 HA 0.09 0.27 0.86 -0.75 4.63 5.10 1wv3A1 ASP 169 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 1wv3A1 ASP 169 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1wv3A1 GLY 170 H -0.37 0.21 -0.21 -0.55 8.43 7.51 1wv3A1 GLY 170 HA2 -2.23 0.00 0.29 -0.51 4.01 1.56 1wv3A1 GLY 170 HA3 -0.57 0.29 0.68 -0.51 4.01 3.91 1wv3A1 LEU 171 H -0.27 0.59 0.27 -0.55 8.37 8.42 1wv3A1 LEU 171 HA -0.14 0.29 1.22 -0.75 4.35 4.96 1wv3A1 LEU 171 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.53 1wv3A1 LEU 171 HB3 -0.07 0.07 -0.03 -0.04 1.64 1.57 1wv3A1 LEU 171 HG -0.08 -0.06 -0.23 -0.04 1.64 1.22 1wv3A1 LEU 171 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 1wv3A1 LEU 171 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1wv3A1 ASN 172 H -0.07 0.53 0.37 -0.55 8.53 8.81 1wv3A1 ASN 172 HA -0.15 0.19 1.01 -0.75 4.76 5.06 1wv3A1 ASN 172 HB2 0.17 -0.05 0.10 -0.04 2.88 3.07 1wv3A1 ASN 172 HB3 0.10 0.05 0.04 -0.04 2.79 2.93 1wv3A1 ASN 172 HD21 0.13 -0.04 -0.10 -0.04 7.03 6.99 1wv3A1 ASN 172 HD22 0.22 0.01 -0.07 -0.04 7.74 7.86 1wv3A1 VAL 173 H -0.24 0.75 0.42 -0.55 8.24 8.62 1wv3A1 VAL 173 HA 0.25 0.31 1.09 -0.75 4.13 5.03 1wv3A1 VAL 173 HB 0.14 -0.03 -0.04 -0.04 2.12 2.15 1wv3A1 VAL 173 HG13 0.11 0.02 -0.18 -0.04 0.97 0.87 1wv3A1 VAL 173 HG23 0.12 -0.01 -0.39 -0.04 0.95 0.63 1wv3A1 LEU 174 H 0.37 0.61 0.28 -0.55 8.37 9.08 1wv3A1 LEU 174 HA 0.08 0.34 0.75 -0.75 4.35 4.77 1wv3A1 LEU 174 HB2 -0.20 -0.08 0.12 -0.04 1.64 1.44 1wv3A1 LEU 174 HB3 -0.32 -0.02 -0.04 -0.04 1.64 1.23 1wv3A1 LEU 174 HG -0.30 -0.01 -0.32 -0.04 1.64 0.97 1wv3A1 LEU 174 HD13 -1.34 -0.01 -0.14 -0.04 0.93 -0.59 1wv3A1 LEU 174 HD23 0.01 0.00 -0.23 -0.04 0.89 0.63 1wv3A1 SER 175 H 0.14 0.77 0.21 -0.55 8.46 9.03 1wv3A1 SER 175 HA 0.22 0.11 0.81 -0.75 4.49 4.87 1wv3A1 SER 175 HB2 0.09 -0.00 -0.14 -0.04 3.95 3.86 1wv3A1 SER 175 HB3 0.10 0.08 0.01 -0.04 3.93 4.08 1wv3A1 GLN 176 H 0.17 0.21 0.13 -0.55 8.47 8.44 1wv3A1 GLN 176 HA 0.06 0.10 0.57 -0.75 4.36 4.34 1wv3A1 GLN 176 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1wv3A1 GLN 176 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1wv3A1 GLN 176 HG2 -0.13 -0.01 0.03 -0.04 2.40 2.25 1wv3A1 GLN 176 HG3 -0.10 -0.00 -0.00 -0.04 2.39 2.24 1wv3A1 GLN 176 HE21 -0.30 0.30 0.19 -0.04 6.97 7.13 1wv3A1 GLN 176 HE22 -0.43 0.24 0.06 -0.04 7.69 7.52 1wv3A1 ASN 177 H 0.07 0.05 -0.26 -0.55 8.53 7.84 1wv3A1 ASN 177 HA 0.03 0.14 0.87 -0.75 4.76 5.04 1wv3A1 ASN 177 HB2 0.03 -0.01 0.01 -0.04 2.88 2.86 1wv3A1 ASN 177 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 1wv3A1 ASN 177 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 1wv3A1 ASN 177 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1wv3A1 THR 178 H 0.02 0.04 0.11 -0.55 8.28 7.90 1wv3A1 THR 178 HA 0.04 0.09 0.34 -0.75 4.39 4.10 1wv3A1 THR 178 HB 0.03 0.07 0.00 -0.04 4.32 4.38 1wv3A1 THR 178 HG23 0.02 -0.00 0.06 -0.04 1.22 1.26 1wv3A1 VAL 179 H 0.06 0.15 0.16 -0.55 8.24 8.07 1wv3A1 VAL 179 HA -0.01 0.31 0.96 -0.75 4.13 4.64 1wv3A1 VAL 179 HB 0.17 -0.07 0.05 -0.04 2.12 2.23 1wv3A1 VAL 179 HG13 -0.17 0.00 -0.28 -0.04 0.97 0.48 1wv3A1 VAL 179 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 1wv3A1 ALA 180 H -0.04 0.76 0.30 -0.55 8.40 8.87 1wv3A1 ALA 180 HA 0.01 0.05 0.87 -0.75 4.34 4.52 1wv3A1 ALA 180 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1wv3A1 SER 181 H 0.01 0.19 0.20 -0.55 8.46 8.31 1wv3A1 SER 181 HA -0.09 0.34 0.92 -0.75 4.49 4.91 1wv3A1 SER 181 HB2 -0.42 0.11 -0.34 -0.04 3.95 3.26 1wv3A1 SER 181 HB3 -0.09 -0.04 -0.09 -0.04 3.93 3.67 1wv3A1 SER 182 H -0.04 0.44 0.24 -0.55 8.46 8.55 1wv3A1 SER 182 HA 0.01 0.09 0.67 -0.75 4.49 4.52 1wv3A1 SER 182 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 1wv3A1 SER 182 HB3 0.00 0.00 0.08 -0.04 3.93 3.98 1wv3A1 LEU 183 H -0.02 0.08 -0.13 -0.55 8.37 7.76 1wv3A1 LEU 183 HA 0.03 0.05 0.58 -0.75 4.35 4.26 1wv3A1 LEU 183 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.56 1wv3A1 LEU 183 HB3 0.07 0.14 0.04 -0.04 1.64 1.85 1wv3A1 LEU 183 HG -0.07 0.01 0.06 -0.04 1.64 1.59 1wv3A1 LEU 183 HD13 -0.13 0.03 -0.07 -0.04 0.93 0.72 1wv3A1 LEU 183 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 1wv3A1 ILE 184 H 0.06 0.13 0.14 -0.55 8.25 8.02 1wv3A1 ILE 184 HA 0.05 0.10 0.48 -0.75 4.18 4.06 1wv3A1 ILE 184 HB 0.02 -0.06 0.10 -0.04 1.89 1.90 1wv3A1 ILE 184 HG12 0.02 0.03 0.04 -0.04 1.49 1.53 1wv3A1 ILE 184 HG13 0.03 -0.02 0.10 -0.04 1.21 1.29 1wv3A1 ILE 184 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 1wv3A1 ILE 184 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 1wv3A1 ARG 185 H 0.00 0.15 0.19 -0.55 8.46 8.25 1wv3A1 ARG 185 HA -0.33 0.26 0.84 -0.75 4.34 4.36 1wv3A1 ARG 185 HB2 -0.06 -0.04 0.23 -0.04 1.90 1.98 1wv3A1 ARG 185 HB3 -0.19 -0.05 0.06 -0.04 1.80 1.57 1wv3A1 ARG 185 HG2 -0.54 0.06 -0.02 -0.04 1.67 1.13 1wv3A1 ARG 185 HG3 0.06 0.06 0.03 -0.04 1.67 1.78 1wv3A1 ARG 185 HD2 -0.06 -0.04 0.05 -0.04 3.22 3.13 1wv3A1 ARG 185 HD3 -0.27 -0.05 0.04 -0.04 3.22 2.90 1wv3A1 LEU 186 H -0.22 0.51 -0.01 -0.55 8.37 8.10 1wv3A1 LEU 186 HA -0.06 0.14 0.38 -0.75 4.35 4.05 1wv3A1 LEU 186 HB2 -0.11 -0.03 -0.17 -0.04 1.64 1.29 1wv3A1 LEU 186 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1wv3A1 LEU 186 HG -0.08 0.01 -0.25 -0.04 1.64 1.28 1wv3A1 LEU 186 HD13 -0.09 0.02 -0.29 -0.04 0.93 0.52 1wv3A1 LEU 186 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.69