============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 12 0.840 15.247 47.279 -10.915 -99.200 -91.000 TYR 13 0.840 19.959 51.382 -12.942 -99.200 -91.000 TYR 40 0.840 13.612 52.681 1.860 -99.200 -91.000 PHE 44 1.000 11.369 57.285 -2.262 -99.200 -91.000 TYR 65 0.840 23.865 42.589 7.741 -99.200 -91.000 PHE 73 1.000 19.640 45.064 10.510 -99.200 -91.000 PHE 89 1.000 36.737 48.318 -13.329 -99.200 -91.000 TYR 107 0.840 41.112 39.286 -29.206 -99.200 -91.000 HIS 124 0.900 60.214 39.147 -31.164 -99.200 -91.000 HIS 129 0.900 44.804 36.235 -26.156 -99.200 -91.000 HIS 148 0.900 49.643 45.176 -25.392 -99.200 -91.000 PHE 151 1.000 46.394 31.652 -28.120 -99.200 -91.000 HIS 161 0.900 37.137 33.627 -22.142 -99.200 -91.000 PHE 162 1.000 37.391 39.539 -25.404 -99.200 -91.000 TYR 167 0.840 44.401 40.865 -12.346 -99.200 -91.000 HIS 169 0.900 40.785 32.636 -19.218 -99.200 -91.000 TYR 173 0.840 44.392 28.608 -20.580 -99.200 -91.000 TYR 214 0.840 55.872 40.411 -12.850 -99.200 -91.000 PHE 221 1.000 48.187 37.906 -15.003 -99.200 -91.000 HIS 223 0.900 53.001 46.989 -19.857 -99.200 -91.000 TYR 228 0.840 41.374 52.969 -13.451 -99.200 -91.000 TYR 233 0.840 40.644 54.313 -9.359 -99.200 -91.000 PHE 235 1.000 46.996 53.100 -6.307 -99.200 -91.000 HIS 237 0.900 48.118 48.898 -1.588 -99.200 -91.000 TYR 238 0.840 46.580 51.269 5.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv0A1 MET 1 HA 0.06 -0.07 0.19 -0.75 4.52 3.94 2wv0A1 MET 1 HB2 0.16 0.01 -0.01 -0.04 2.15 2.28 2wv0A1 MET 1 HB3 0.41 -0.02 -0.03 -0.04 2.03 2.35 2wv0A1 MET 1 HG2 -0.04 -0.03 -0.31 -0.04 2.63 2.21 2wv0A1 MET 1 HG3 0.00 -0.01 -0.07 -0.04 2.56 2.45 2wv0A1 MET 1 HE3 -0.15 -0.00 -0.09 -0.04 2.10 1.81 2wv0A1 ASN 2 H -0.04 0.16 0.04 -0.55 8.53 8.14 2wv0A1 ASN 2 HA 0.02 0.19 0.94 -0.75 4.76 5.15 2wv0A1 ASN 2 HB2 0.01 0.01 -0.10 -0.04 2.88 2.76 2wv0A1 ASN 2 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.67 2wv0A1 ASN 2 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2wv0A1 ASN 2 HD22 -0.01 -0.05 -0.13 -0.04 7.74 7.52 2wv0A1 ILE 3 H -0.14 0.25 0.14 -0.55 8.25 7.96 2wv0A1 ILE 3 HA -0.19 0.13 0.87 -0.75 4.18 4.24 2wv0A1 ILE 3 HB -0.49 0.06 0.05 -0.04 1.89 1.48 2wv0A1 ILE 3 HG12 -0.37 -0.05 -0.10 -0.04 1.49 0.93 2wv0A1 ILE 3 HG13 -0.25 0.01 -0.03 -0.04 1.21 0.89 2wv0A1 ILE 3 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2wv0A1 ILE 3 HD13 -0.88 0.02 -0.38 -0.04 0.88 -0.40 2wv0A1 ASN 4 H -0.08 0.24 0.07 -0.55 8.53 8.21 2wv0A1 ASN 4 HA -0.02 0.15 0.91 -0.75 4.76 5.05 2wv0A1 ASN 4 HB2 -0.03 0.04 0.17 -0.04 2.88 3.01 2wv0A1 ASN 4 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 2wv0A1 ASN 4 HD21 -0.02 0.04 -0.16 -0.04 7.03 6.85 2wv0A1 ASN 4 HD22 -0.04 0.03 -0.10 -0.04 7.74 7.59 2wv0A1 LYS 5 H -0.01 0.25 0.07 -0.55 8.42 8.18 2wv0A1 LYS 5 HA -0.01 0.06 0.27 -0.75 4.32 3.88 2wv0A1 LYS 5 HB2 0.00 0.00 0.09 -0.04 1.87 1.93 2wv0A1 LYS 5 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 2wv0A1 LYS 5 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 2wv0A1 LYS 5 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2wv0A1 LYS 5 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2wv0A1 LYS 5 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2wv0A1 LYS 5 HE2 0.05 -0.09 0.01 -0.04 2.99 2.92 2wv0A1 LYS 5 HE3 0.06 0.07 0.05 -0.04 2.99 3.12 2wv0A1 GLN 6 H -0.01 -0.00 -0.29 -0.55 8.47 7.62 2wv0A1 GLN 6 HA -0.01 0.16 0.47 -0.75 4.36 4.23 2wv0A1 GLN 6 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.08 2wv0A1 GLN 6 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 2wv0A1 GLN 6 HG2 -0.00 -0.09 0.01 -0.04 2.40 2.28 2wv0A1 GLN 6 HG3 -0.00 0.02 -0.00 -0.04 2.39 2.37 2wv0A1 GLN 6 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 2wv0A1 GLN 6 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2wv0A1 SER 7 H -0.02 0.19 -0.36 -0.55 8.46 7.72 2wv0A1 SER 7 HA -0.02 0.08 0.50 -0.75 4.49 4.29 2wv0A1 SER 7 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 2wv0A1 SER 7 HB3 -0.03 0.24 0.13 -0.04 3.93 4.23 2wv0A1 PRO 8 HA -0.03 0.07 0.44 -0.51 4.44 4.40 2wv0A1 PRO 8 HB2 -0.06 -0.00 -0.00 -0.04 2.28 2.18 2wv0A1 PRO 8 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 2wv0A1 PRO 8 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 2wv0A1 PRO 8 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2wv0A1 PRO 8 HD2 -0.03 0.05 0.22 -0.04 3.68 3.87 2wv0A1 PRO 8 HD3 -0.02 0.19 0.24 -0.04 3.65 4.01 2wv0A1 ILE 9 H -0.07 0.03 -0.30 -0.55 8.25 7.36 2wv0A1 ILE 9 HA -0.18 0.08 0.47 -0.75 4.18 3.79 2wv0A1 ILE 9 HB -0.07 -0.02 0.02 -0.04 1.89 1.78 2wv0A1 ILE 9 HG12 -0.16 0.02 -0.02 -0.04 1.49 1.30 2wv0A1 ILE 9 HG13 -0.08 -0.07 0.03 -0.04 1.21 1.05 2wv0A1 ILE 9 HG23 -0.25 0.01 -0.09 -0.04 0.93 0.57 2wv0A1 ILE 9 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.79 2wv0A1 PRO 10 HA 0.02 0.13 0.41 -0.51 4.44 4.49 2wv0A1 PRO 10 HB2 -0.02 -0.21 0.04 -0.04 2.28 2.04 2wv0A1 PRO 10 HB3 0.21 0.02 0.12 -0.04 2.02 2.33 2wv0A1 PRO 10 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 2wv0A1 PRO 10 HG3 0.03 0.13 0.13 -0.04 2.03 2.28 2wv0A1 PRO 10 HD2 -0.31 0.04 0.20 -0.04 3.68 3.56 2wv0A1 PRO 10 HD3 -0.14 0.31 0.32 -0.04 3.65 4.09 2wv0A1 ILE 11 H 0.05 0.19 0.17 -0.55 8.25 8.10 2wv0A1 ILE 11 HA -0.04 0.16 0.30 -0.75 4.18 3.84 2wv0A1 ILE 11 HB 0.05 -0.08 0.13 -0.04 1.89 1.94 2wv0A1 ILE 11 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 2wv0A1 ILE 11 HG13 0.00 0.10 0.11 -0.04 1.21 1.38 2wv0A1 ILE 11 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 2wv0A1 ILE 11 HD13 0.02 0.01 0.06 -0.04 0.88 0.93 2wv0A1 TYR 12 H 0.25 0.08 -0.19 -0.55 8.29 7.88 2wv0A1 TYR 12 HA -0.03 0.08 0.22 -0.75 4.56 4.08 2wv0A1 TYR 12 HB2 -0.00 0.04 0.03 -0.04 3.06 3.09 2wv0A1 TYR 12 HB3 0.01 -0.05 0.10 -0.04 2.98 3.00 2wv0A1 TYR 12 HD2 0.02 -0.04 -0.16 -0.04 7.15 6.93 2wv0A1 TYR 12 HE2 0.05 0.05 -0.05 -0.04 6.85 6.86 2wv0A1 TYR 13 H -0.64 0.14 -0.37 -0.55 8.29 6.87 2wv0A1 TYR 13 HA -0.56 0.04 0.40 -0.75 4.56 3.69 2wv0A1 TYR 13 HB2 -0.90 -0.06 0.05 -0.04 3.06 2.12 2wv0A1 TYR 13 HB3 -0.38 0.17 0.04 -0.04 2.98 2.77 2wv0A1 TYR 13 HD2 -0.17 0.00 -0.23 -0.04 7.15 6.71 2wv0A1 TYR 13 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.71 2wv0A1 GLN 14 H -0.05 0.50 -0.15 -0.55 8.47 8.23 2wv0A1 GLN 14 HA -0.02 0.04 0.49 -0.75 4.36 4.12 2wv0A1 GLN 14 HB2 -0.11 0.14 0.12 -0.04 2.15 2.26 2wv0A1 GLN 14 HB3 -0.11 0.01 0.03 -0.04 2.02 1.91 2wv0A1 GLN 14 HG2 -0.02 -0.04 -0.00 -0.04 2.40 2.30 2wv0A1 GLN 14 HG3 -0.03 0.16 -0.19 -0.04 2.39 2.30 2wv0A1 GLN 14 HE21 -0.04 0.41 0.06 -0.04 6.97 7.35 2wv0A1 GLN 14 HE22 -0.04 0.54 -0.15 -0.04 7.69 7.99 2wv0A1 ILE 15 H -0.14 0.38 -0.33 -0.55 8.25 7.61 2wv0A1 ILE 15 HA -0.18 0.05 0.35 -0.75 4.18 3.66 2wv0A1 ILE 15 HB -0.09 0.13 0.14 -0.04 1.89 2.03 2wv0A1 ILE 15 HG12 -0.26 0.01 -0.10 -0.04 1.49 1.10 2wv0A1 ILE 15 HG13 -0.19 0.09 -0.07 -0.04 1.21 1.00 2wv0A1 ILE 15 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.53 2wv0A1 ILE 15 HD13 -0.04 -0.04 -0.19 -0.04 0.88 0.57 2wv0A1 MET 16 H -0.16 0.54 0.07 -0.55 8.47 8.36 2wv0A1 MET 16 HA -0.11 0.00 0.37 -0.75 4.52 4.04 2wv0A1 MET 16 HB2 -0.32 0.08 0.18 -0.04 2.15 2.04 2wv0A1 MET 16 HB3 -0.18 0.01 -0.02 -0.04 2.03 1.80 2wv0A1 MET 16 HG2 -0.02 0.07 0.08 -0.04 2.63 2.71 2wv0A1 MET 16 HG3 -0.02 0.08 0.11 -0.04 2.56 2.68 2wv0A1 MET 16 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.96 2wv0A1 GLU 17 H -0.26 0.54 -0.22 -0.55 8.60 8.10 2wv0A1 GLU 17 HA -0.17 0.03 0.33 -0.75 4.29 3.72 2wv0A1 GLU 17 HB2 -0.15 0.11 0.14 -0.04 2.09 2.14 2wv0A1 GLU 17 HB3 -0.10 -0.01 0.03 -0.04 1.99 1.87 2wv0A1 GLU 17 HG2 -0.79 0.09 0.05 -0.04 2.34 1.64 2wv0A1 GLU 17 HG3 -0.16 0.00 0.01 -0.04 2.34 2.16 2wv0A1 GLN 18 H -0.11 0.36 -0.29 -0.55 8.47 7.88 2wv0A1 GLN 18 HA -0.04 0.07 0.47 -0.75 4.36 4.10 2wv0A1 GLN 18 HB2 -0.08 0.08 0.15 -0.04 2.15 2.26 2wv0A1 GLN 18 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.90 2wv0A1 GLN 18 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.32 2wv0A1 GLN 18 HG3 -0.08 0.19 0.10 -0.04 2.39 2.56 2wv0A1 GLN 18 HE21 -0.16 0.23 -0.10 -0.04 6.97 6.90 2wv0A1 GLN 18 HE22 -0.13 0.07 -0.08 -0.04 7.69 7.50 2wv0A1 LEU 19 H -0.08 0.63 0.01 -0.55 8.37 8.39 2wv0A1 LEU 19 HA -0.01 0.01 0.55 -0.75 4.35 4.14 2wv0A1 LEU 19 HB2 -0.07 0.12 0.15 -0.04 1.64 1.79 2wv0A1 LEU 19 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 2wv0A1 LEU 19 HG -0.11 0.07 0.02 -0.04 1.64 1.58 2wv0A1 LEU 19 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.54 2wv0A1 LEU 19 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2wv0A1 LYS 20 H -0.06 0.65 -0.09 -0.55 8.42 8.36 2wv0A1 LYS 20 HA -0.02 0.03 0.50 -0.75 4.32 4.07 2wv0A1 LYS 20 HB2 -0.07 0.10 0.17 -0.04 1.87 2.03 2wv0A1 LYS 20 HB3 -0.04 0.04 0.02 -0.04 1.79 1.76 2wv0A1 LYS 20 HG2 -0.03 0.16 0.10 -0.04 1.46 1.64 2wv0A1 LYS 20 HG3 -0.05 -0.09 0.06 -0.04 1.46 1.34 2wv0A1 LYS 20 HD2 -0.09 -0.11 -0.07 -0.04 1.69 1.38 2wv0A1 LYS 20 HD3 -0.12 -0.01 -0.13 -0.04 1.68 1.39 2wv0A1 LYS 20 HE2 -0.06 0.05 0.06 -0.04 2.99 3.00 2wv0A1 LYS 20 HE3 -0.04 0.08 -0.01 -0.04 2.99 2.97 2wv0A1 THR 21 H -0.03 0.35 -0.25 -0.55 8.28 7.80 2wv0A1 THR 21 HA -0.01 0.07 0.57 -0.75 4.39 4.27 2wv0A1 THR 21 HB -0.01 0.12 0.21 -0.04 4.32 4.60 2wv0A1 THR 21 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 2wv0A1 GLN 22 H -0.00 0.57 -0.03 -0.55 8.47 8.46 2wv0A1 GLN 22 HA 0.01 -0.02 0.48 -0.75 4.36 4.08 2wv0A1 GLN 22 HB2 0.02 0.15 0.22 -0.04 2.15 2.49 2wv0A1 GLN 22 HB3 0.03 -0.12 0.01 -0.04 2.02 1.89 2wv0A1 GLN 22 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2wv0A1 GLN 22 HG3 0.02 0.19 0.08 -0.04 2.39 2.64 2wv0A1 GLN 22 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.95 2wv0A1 GLN 22 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.56 2wv0A1 ILE 23 H 0.00 0.50 -0.23 -0.55 8.25 7.97 2wv0A1 ILE 23 HA 0.01 0.16 0.66 -0.75 4.18 4.26 2wv0A1 ILE 23 HB 0.00 0.14 0.17 -0.04 1.89 2.17 2wv0A1 ILE 23 HG12 0.01 -0.03 0.00 -0.04 1.49 1.44 2wv0A1 ILE 23 HG13 0.01 0.10 0.04 -0.04 1.21 1.32 2wv0A1 ILE 23 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 2wv0A1 ILE 23 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.76 2wv0A1 LYS 24 H -0.00 0.36 -0.09 -0.55 8.42 8.14 2wv0A1 LYS 24 HA 0.00 0.10 0.60 -0.75 4.32 4.26 2wv0A1 LYS 24 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 2wv0A1 LYS 24 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 2wv0A1 LYS 24 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2wv0A1 LYS 24 HG3 -0.00 0.19 0.16 -0.04 1.46 1.76 2wv0A1 LYS 24 HD2 -0.01 0.07 0.02 -0.04 1.69 1.74 2wv0A1 LYS 24 HD3 -0.00 -0.10 0.02 -0.04 1.68 1.56 2wv0A1 LYS 24 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 2wv0A1 LYS 24 HE3 -0.01 0.15 0.10 -0.04 2.99 3.19 2wv0A1 ASN 25 H 0.00 0.69 0.01 -0.55 8.53 8.68 2wv0A1 ASN 25 HA 0.00 0.02 0.55 -0.75 4.76 4.58 2wv0A1 ASN 25 HB2 0.01 -0.05 0.24 -0.04 2.88 3.04 2wv0A1 ASN 25 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.66 2wv0A1 ASN 25 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.88 2wv0A1 ASN 25 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.58 2wv0A1 GLY 26 H 0.01 0.32 -0.41 -0.55 8.43 7.81 2wv0A1 GLY 26 HA2 0.01 0.13 0.19 -0.51 4.01 3.83 2wv0A1 GLY 26 HA3 0.01 0.09 0.63 -0.51 4.01 4.23 2wv0A1 GLU 27 H 0.01 0.30 0.07 -0.55 8.60 8.44 2wv0A1 GLU 27 HA 0.01 0.10 0.66 -0.75 4.29 4.31 2wv0A1 GLU 27 HB2 0.02 -0.02 0.13 -0.04 2.09 2.19 2wv0A1 GLU 27 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2wv0A1 GLU 27 HG2 0.01 0.01 -0.03 -0.04 2.34 2.30 2wv0A1 GLU 27 HG3 0.01 0.01 -0.12 -0.04 2.34 2.21 2wv0A1 LEU 28 H 0.02 0.44 -0.06 -0.55 8.37 8.22 2wv0A1 LEU 28 HA 0.02 0.13 0.71 -0.75 4.35 4.46 2wv0A1 LEU 28 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.52 2wv0A1 LEU 28 HB3 0.02 0.04 -0.07 -0.04 1.64 1.60 2wv0A1 LEU 28 HG 0.04 -0.05 -0.19 -0.04 1.64 1.40 2wv0A1 LEU 28 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2wv0A1 LEU 28 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 2wv0A1 GLN 29 H 0.02 0.12 -0.04 -0.55 8.47 8.03 2wv0A1 GLN 29 HA 0.02 0.00 0.64 -0.75 4.36 4.27 2wv0A1 GLN 29 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2wv0A1 GLN 29 HB3 0.02 0.07 -0.02 -0.04 2.02 2.04 2wv0A1 GLN 29 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 2wv0A1 GLN 29 HG3 0.02 -0.03 -0.03 -0.04 2.39 2.31 2wv0A1 GLN 29 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2wv0A1 GLN 29 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2wv0A1 PRO 30 HA 0.06 0.06 0.30 -0.51 4.44 4.35 2wv0A1 PRO 30 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 2wv0A1 PRO 30 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 2wv0A1 PRO 30 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 2wv0A1 PRO 30 HG3 0.03 0.14 0.06 -0.04 2.03 2.23 2wv0A1 PRO 30 HD2 0.02 0.07 0.17 -0.04 3.68 3.91 2wv0A1 PRO 30 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 2wv0A1 ASP 31 H 0.11 0.51 0.18 -0.55 8.40 8.66 2wv0A1 ASP 31 HA 0.13 0.03 0.31 -0.75 4.63 4.35 2wv0A1 ASP 31 HB2 0.05 0.14 -0.17 -0.04 2.71 2.69 2wv0A1 ASP 31 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 2wv0A1 MET 32 H 0.10 0.24 -0.35 -0.55 8.47 7.91 2wv0A1 MET 32 HA 0.16 0.18 0.94 -0.75 4.52 5.04 2wv0A1 MET 32 HB2 0.06 0.20 0.03 -0.04 2.15 2.39 2wv0A1 MET 32 HB3 0.05 0.02 -0.00 -0.04 2.03 2.06 2wv0A1 MET 32 HG2 0.06 0.06 -0.28 -0.04 2.63 2.43 2wv0A1 MET 32 HG3 0.04 -0.07 -0.10 -0.04 2.56 2.39 2wv0A1 MET 32 HE3 0.06 0.02 0.04 -0.04 2.10 2.17 2wv0A1 PRO 33 HA -0.56 0.13 0.43 -0.51 4.44 3.94 2wv0A1 PRO 33 HB2 -0.14 0.03 -0.07 -0.04 2.28 2.06 2wv0A1 PRO 33 HB3 -0.17 0.02 0.10 -0.04 2.02 1.94 2wv0A1 PRO 33 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 2wv0A1 PRO 33 HG3 0.10 0.01 0.07 -0.04 2.03 2.17 2wv0A1 PRO 33 HD2 0.13 0.08 0.26 -0.04 3.68 4.11 2wv0A1 PRO 33 HD3 0.39 0.17 0.18 -0.04 3.65 4.34 2wv0A1 LEU 34 H -0.35 0.53 0.37 -0.55 8.37 8.37 2wv0A1 LEU 34 HA -0.07 0.19 0.86 -0.75 4.35 4.59 2wv0A1 LEU 34 HB2 -0.11 -0.03 0.09 -0.04 1.64 1.54 2wv0A1 LEU 34 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 2wv0A1 LEU 34 HG 0.04 0.05 0.01 -0.04 1.64 1.70 2wv0A1 LEU 34 HD13 -0.06 0.02 -0.25 -0.04 0.93 0.60 2wv0A1 LEU 34 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 2wv0A1 PRO 35 HA -0.24 0.01 0.49 -0.51 4.44 4.18 2wv0A1 PRO 35 HB2 -1.51 -0.00 -0.05 -0.04 2.28 0.68 2wv0A1 PRO 35 HB3 -0.55 -0.04 0.06 -0.04 2.02 1.45 2wv0A1 PRO 35 HG2 -0.39 0.06 0.04 -0.04 2.03 1.69 2wv0A1 PRO 35 HG3 -0.24 0.07 0.07 -0.04 2.03 1.88 2wv0A1 PRO 35 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2wv0A1 PRO 35 HD3 -0.09 0.25 0.15 -0.04 3.65 3.92 2wv0A1 SER 36 H -0.20 0.07 0.17 -0.55 8.46 7.96 2wv0A1 SER 36 HA -0.09 0.19 0.52 -0.75 4.49 4.36 2wv0A1 SER 36 HB2 -0.06 0.00 0.17 -0.04 3.95 4.02 2wv0A1 SER 36 HB3 -0.09 0.15 0.16 -0.04 3.93 4.11 2wv0A1 GLU 37 H 0.00 0.18 0.16 -0.55 8.60 8.39 2wv0A1 GLU 37 HA 0.17 0.14 0.41 -0.75 4.29 4.25 2wv0A1 GLU 37 HB2 0.05 0.08 0.09 -0.04 2.09 2.28 2wv0A1 GLU 37 HB3 0.02 -0.04 0.16 -0.04 1.99 2.10 2wv0A1 GLU 37 HG2 0.04 -0.04 -0.17 -0.04 2.34 2.12 2wv0A1 GLU 37 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2wv0A1 ARG 38 H -0.00 0.10 -0.08 -0.55 8.46 7.92 2wv0A1 ARG 38 HA 0.02 0.08 0.50 -0.75 4.34 4.19 2wv0A1 GLU 39 H -0.08 0.03 -0.29 -0.55 8.60 7.72 2wv0A1 GLU 39 HA -0.09 0.09 0.43 -0.75 4.29 3.96 2wv0A1 GLU 39 HB2 -0.27 0.09 0.10 -0.04 2.09 1.97 2wv0A1 GLU 39 HB3 -0.22 0.10 -0.00 -0.04 1.99 1.83 2wv0A1 GLU 39 HG2 -0.11 0.08 0.04 -0.04 2.34 2.32 2wv0A1 GLU 39 HG3 -0.10 -0.12 0.06 -0.04 2.34 2.14 2wv0A1 TYR 40 H -0.10 0.50 -0.18 -0.55 8.29 7.97 2wv0A1 TYR 40 HA -0.20 0.10 0.39 -0.75 4.56 4.09 2wv0A1 TYR 40 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 2wv0A1 TYR 40 HB3 0.12 -0.04 -0.12 -0.04 2.98 2.90 2wv0A1 TYR 40 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.94 2wv0A1 TYR 40 HE2 0.02 0.05 -0.08 -0.04 6.85 6.80 2wv0A1 ALA 41 H 0.11 0.46 -0.19 -0.55 8.40 8.24 2wv0A1 ALA 41 HA 0.12 -0.03 0.30 -0.75 4.34 3.99 2wv0A1 ALA 41 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2wv0A1 GLU 42 H -0.01 0.51 -0.25 -0.55 8.60 8.30 2wv0A1 GLU 42 HA -0.00 0.01 0.50 -0.75 4.29 4.05 2wv0A1 GLN 43 H -0.15 0.60 -0.01 -0.55 8.47 8.36 2wv0A1 GLN 43 HA -0.16 0.03 0.41 -0.75 4.36 3.88 2wv0A1 PHE 44 H -0.06 0.26 -0.40 -0.55 8.34 7.59 2wv0A1 PHE 44 HA 0.03 0.26 0.99 -0.75 4.62 5.14 2wv0A1 PHE 44 HB2 0.03 -0.04 -0.08 -0.04 3.15 3.03 2wv0A1 PHE 44 HB3 0.02 -0.07 0.03 -0.04 3.06 3.00 2wv0A1 PHE 44 HD2 0.03 0.01 -0.08 -0.04 7.28 7.21 2wv0A1 PHE 44 HE2 0.01 0.15 -0.11 -0.04 7.38 7.39 2wv0A1 PHE 44 HZ 0.06 0.02 -0.16 -0.04 7.32 7.20 2wv0A1 GLY 45 H 0.06 0.24 -0.17 -0.55 8.43 8.01 2wv0A1 GLY 45 HA2 0.05 0.02 0.39 -0.51 4.01 3.95 2wv0A1 GLY 45 HA3 0.06 0.01 0.53 -0.51 4.01 4.11 2wv0A1 ILE 46 H 0.10 0.52 0.12 -0.55 8.25 8.45 2wv0A1 ILE 46 HA 0.06 0.19 0.78 -0.75 4.18 4.45 2wv0A1 ILE 46 HB 0.07 -0.17 0.09 -0.04 1.89 1.84 2wv0A1 ILE 46 HG12 0.20 0.07 -0.09 -0.04 1.49 1.62 2wv0A1 ILE 46 HG13 0.12 0.03 -0.28 -0.04 1.21 1.04 2wv0A1 ILE 46 HG23 0.08 0.05 -0.25 -0.04 0.93 0.77 2wv0A1 ILE 46 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.78 2wv0A1 SER 47 H 0.05 0.14 0.13 -0.55 8.46 8.23 2wv0A1 SER 47 HA 0.03 0.12 0.53 -0.75 4.49 4.42 2wv0A1 SER 47 HB2 0.03 0.16 0.15 -0.04 3.95 4.24 2wv0A1 SER 47 HB3 0.03 -0.04 0.15 -0.04 3.93 4.02 2wv0A1 ARG 48 H 0.03 0.23 0.21 -0.55 8.46 8.38 2wv0A1 ARG 48 HA 0.06 0.16 0.49 -0.75 4.34 4.30 2wv0A1 MET 49 H 0.02 0.10 -0.16 -0.55 8.47 7.89 2wv0A1 MET 49 HA 0.01 0.11 0.42 -0.75 4.52 4.31 2wv0A1 MET 49 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 2wv0A1 MET 49 HB3 -0.00 0.08 0.03 -0.04 2.03 2.09 2wv0A1 MET 49 HG2 0.01 -0.08 0.05 -0.04 2.63 2.57 2wv0A1 MET 49 HG3 0.00 0.09 0.02 -0.04 2.56 2.63 2wv0A1 MET 49 HE3 -0.00 0.02 -0.00 -0.04 2.10 2.08 2wv0A1 THR 50 H 0.04 0.19 -0.42 -0.55 8.28 7.54 2wv0A1 THR 50 HA 0.03 0.09 0.52 -0.75 4.39 4.28 2wv0A1 THR 50 HB 0.06 0.21 0.05 -0.04 4.32 4.59 2wv0A1 THR 50 HG23 0.09 0.00 -0.13 -0.04 1.22 1.14 2wv0A1 VAL 51 H 0.06 0.31 -0.19 -0.55 8.24 7.86 2wv0A1 VAL 51 HA 0.02 0.08 0.43 -0.75 4.13 3.91 2wv0A1 VAL 51 HB 0.08 0.10 0.15 -0.04 2.12 2.41 2wv0A1 VAL 51 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.95 2wv0A1 VAL 51 HG23 0.13 0.03 -0.10 -0.04 0.95 0.97 2wv0A1 ARG 52 H 0.03 0.47 -0.19 -0.55 8.46 8.22 2wv0A1 ARG 52 HA 0.02 0.00 0.34 -0.75 4.34 3.96 2wv0A1 ARG 52 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 2wv0A1 ARG 52 HB3 0.01 0.12 0.12 -0.04 1.80 2.01 2wv0A1 ARG 52 HG2 0.00 0.03 -0.18 -0.04 1.67 1.47 2wv0A1 ARG 52 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2wv0A1 ARG 52 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2wv0A1 ARG 52 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2wv0A1 GLN 53 H 0.00 0.43 -0.28 -0.55 8.47 8.08 2wv0A1 GLN 53 HA -0.04 0.02 0.41 -0.75 4.36 3.99 2wv0A1 GLN 53 HB2 -0.08 0.10 0.17 -0.04 2.15 2.31 2wv0A1 GLN 53 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 2wv0A1 GLN 53 HG2 -0.47 0.00 -0.09 -0.04 2.40 1.80 2wv0A1 GLN 53 HG3 -0.22 0.00 0.04 -0.04 2.39 2.17 2wv0A1 GLN 53 HE21 -0.44 -0.00 -0.01 -0.04 6.97 6.48 2wv0A1 GLN 53 HE22 -0.60 0.03 -0.02 -0.04 7.69 7.07 2wv0A1 ALA 54 H 0.07 0.44 -0.21 -0.55 8.40 8.15 2wv0A1 ALA 54 HA 0.18 0.03 0.41 -0.75 4.34 4.21 2wv0A1 ALA 54 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 2wv0A1 LEU 55 H 0.01 0.60 -0.05 -0.55 8.37 8.38 2wv0A1 LEU 55 HA -0.01 0.06 0.28 -0.75 4.35 3.92 2wv0A1 LEU 55 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 2wv0A1 LEU 55 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 2wv0A1 LEU 55 HG -0.02 0.12 0.01 -0.04 1.64 1.71 2wv0A1 LEU 55 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.87 2wv0A1 LEU 55 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 2wv0A1 SER 56 H 0.01 0.72 -0.09 -0.55 8.46 8.56 2wv0A1 SER 56 HA 0.02 -0.01 0.42 -0.75 4.49 4.16 2wv0A1 SER 56 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 2wv0A1 SER 56 HB3 0.00 0.12 0.15 -0.04 3.93 4.16 2wv0A1 ASN 57 H 0.03 0.53 -0.22 -0.55 8.53 8.32 2wv0A1 ASN 57 HA 0.03 -0.00 0.48 -0.75 4.76 4.51 2wv0A1 ASN 57 HB2 0.09 0.18 0.20 -0.04 2.88 3.31 2wv0A1 ASN 57 HB3 0.07 -0.04 0.01 -0.04 2.79 2.79 2wv0A1 ASN 57 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 2wv0A1 ASN 57 HD22 0.33 -0.03 -0.04 -0.04 7.74 7.96 2wv0A1 LEU 58 H 0.02 0.41 -0.22 -0.55 8.37 8.03 2wv0A1 LEU 58 HA 0.01 0.06 0.39 -0.75 4.35 4.05 2wv0A1 LEU 58 HB2 0.00 0.08 0.08 -0.04 1.64 1.76 2wv0A1 LEU 58 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2wv0A1 LEU 58 HG -0.01 0.08 0.03 -0.04 1.64 1.69 2wv0A1 LEU 58 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2wv0A1 LEU 58 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2wv0A1 VAL 59 H 0.02 0.55 -0.09 -0.55 8.24 8.17 2wv0A1 VAL 59 HA 0.06 0.25 0.55 -0.75 4.13 4.24 2wv0A1 VAL 59 HB 0.03 0.09 0.17 -0.04 2.12 2.37 2wv0A1 VAL 59 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 2wv0A1 VAL 59 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 2wv0A1 ASN 60 H 0.03 0.60 -0.05 -0.55 8.53 8.56 2wv0A1 ASN 60 HA 0.03 0.01 0.39 -0.75 4.76 4.43 2wv0A1 ASN 60 HB2 0.02 0.10 0.12 -0.04 2.88 3.08 2wv0A1 ASN 60 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 2wv0A1 ASN 60 HD21 0.01 -0.09 -0.05 -0.04 7.03 6.86 2wv0A1 ASN 60 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 2wv0A1 GLU 61 H 0.03 0.29 -0.40 -0.55 8.60 7.97 2wv0A1 GLU 61 HA 0.02 0.07 0.71 -0.75 4.29 4.34 2wv0A1 GLU 61 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2wv0A1 GLU 61 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2wv0A1 GLU 61 HG2 0.02 -0.02 0.06 -0.04 2.34 2.35 2wv0A1 GLU 61 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 2wv0A1 GLY 62 H 0.04 0.51 -0.31 -0.55 8.43 8.12 2wv0A1 GLY 62 HA2 0.06 0.06 0.37 -0.51 4.01 3.98 2wv0A1 GLY 62 HA3 0.04 0.04 0.52 -0.51 4.01 4.09 2wv0A1 LEU 63 H 0.03 0.30 -0.13 -0.55 8.37 8.03 2wv0A1 LEU 63 HA 0.04 0.14 0.59 -0.75 4.35 4.37 2wv0A1 LEU 63 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 2wv0A1 LEU 63 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.53 2wv0A1 LEU 63 HG -0.00 0.03 0.03 -0.04 1.64 1.66 2wv0A1 LEU 63 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2wv0A1 LEU 63 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2wv0A1 LEU 64 H 0.05 0.29 -0.15 -0.55 8.37 8.02 2wv0A1 LEU 64 HA 0.02 0.22 0.92 -0.75 4.35 4.76 2wv0A1 LEU 64 HB2 0.02 -0.12 -0.18 -0.04 1.64 1.32 2wv0A1 LEU 64 HB3 -0.03 0.03 0.03 -0.04 1.64 1.62 2wv0A1 LEU 64 HG 0.00 -0.06 -0.37 -0.04 1.64 1.17 2wv0A1 LEU 64 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2wv0A1 LEU 64 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.69 2wv0A1 TYR 65 H -0.21 0.62 0.23 -0.55 8.29 8.37 2wv0A1 TYR 65 HA 0.06 0.16 0.52 -0.75 4.56 4.55 2wv0A1 TYR 65 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 2wv0A1 TYR 65 HB3 0.05 0.12 -0.02 -0.04 2.98 3.09 2wv0A1 TYR 65 HD2 0.08 0.02 -0.37 -0.04 7.15 6.84 2wv0A1 TYR 65 HE2 -0.11 0.04 -0.15 -0.04 6.85 6.58 2wv0A1 ARG 66 H 0.24 0.24 0.14 -0.55 8.46 8.53 2wv0A1 ARG 66 HA 0.14 0.29 1.00 -0.75 4.34 5.01 2wv0A1 ARG 66 HB2 0.07 -0.02 -0.13 -0.04 1.90 1.78 2wv0A1 ARG 66 HB3 0.09 -0.02 0.02 -0.04 1.80 1.86 2wv0A1 ARG 66 HG2 0.07 -0.04 -0.29 -0.04 1.67 1.37 2wv0A1 ARG 66 HG3 0.03 0.04 -0.15 -0.04 1.67 1.55 2wv0A1 ARG 66 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 2wv0A1 ARG 66 HD3 0.04 -0.00 -0.10 -0.04 3.22 3.12 2wv0A1 LEU 67 H 0.27 0.62 0.13 -0.55 8.37 8.85 2wv0A1 LEU 67 HA 0.15 0.14 0.84 -0.75 4.35 4.73 2wv0A1 LEU 67 HB2 0.35 0.01 -0.03 -0.04 1.64 1.93 2wv0A1 LEU 67 HB3 0.14 0.04 -0.07 -0.04 1.64 1.71 2wv0A1 LEU 67 HG 0.32 -0.00 -0.24 -0.04 1.64 1.67 2wv0A1 LEU 67 HD13 -0.08 0.02 -0.09 -0.04 0.93 0.74 2wv0A1 LEU 67 HD23 0.11 0.03 -0.09 -0.04 0.89 0.90 2wv0A1 LYS 68 H 0.07 0.18 0.04 -0.55 8.42 8.17 2wv0A1 LYS 68 HA 0.05 -0.07 0.29 -0.75 4.32 3.84 2wv0A1 GLY 69 H 0.04 0.05 0.22 -0.55 8.43 8.19 2wv0A1 GLY 69 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 2wv0A1 GLY 69 HA3 0.03 0.11 0.46 -0.51 4.01 4.09 2wv0A1 ARG 70 H 0.07 0.29 0.05 -0.55 8.46 8.32 2wv0A1 ARG 70 HA 0.06 0.12 0.76 -0.75 4.34 4.53 2wv0A1 GLY 71 H 0.02 -0.08 0.17 -0.55 8.43 7.99 2wv0A1 GLY 71 HA2 -0.10 -0.08 0.31 -0.51 4.01 3.63 2wv0A1 GLY 71 HA3 -0.25 0.23 0.50 -0.51 4.01 3.98 2wv0A1 THR 72 H -0.35 0.20 0.22 -0.55 8.28 7.80 2wv0A1 THR 72 HA -0.16 0.27 1.04 -0.75 4.39 4.78 2wv0A1 THR 72 HB -0.13 0.01 0.06 -0.04 4.32 4.22 2wv0A1 THR 72 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.03 2wv0A1 PHE 73 H -0.23 0.76 0.36 -0.55 8.34 8.68 2wv0A1 PHE 73 HA -0.19 0.25 0.82 -0.75 4.62 4.74 2wv0A1 PHE 73 HB2 -1.41 -0.05 -0.17 -0.04 3.15 1.48 2wv0A1 PHE 73 HB3 -0.36 0.02 -0.20 -0.04 3.06 2.47 2wv0A1 PHE 73 HD2 -0.15 -0.00 -0.46 -0.04 7.28 6.63 2wv0A1 PHE 73 HE2 0.00 -0.03 -0.17 -0.04 7.38 7.14 2wv0A1 PHE 73 HZ 0.00 0.08 -0.04 -0.04 7.32 7.32 2wv0A1 VAL 74 H 0.02 0.31 0.10 -0.55 8.24 8.12 2wv0A1 VAL 74 HA -0.00 0.18 0.68 -0.75 4.13 4.23 2wv0A1 VAL 74 HB 0.05 -0.19 0.03 -0.04 2.12 1.96 2wv0A1 VAL 74 HG13 0.04 0.08 -0.12 -0.04 0.97 0.92 2wv0A1 VAL 74 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 2wv0A1 SER 75 H 0.09 0.56 0.19 -0.55 8.46 8.76 2wv0A1 SER 75 HA 0.42 -0.03 0.59 -0.75 4.49 4.72 2wv0A1 SER 75 HB2 0.12 0.13 -0.01 -0.04 3.95 4.14 2wv0A1 SER 75 HB3 0.16 0.00 -0.05 -0.04 3.93 4.00 2wv0A1 LYS 76 H 0.12 0.04 0.15 -0.55 8.42 8.18 2wv0A1 LYS 76 HA 0.05 0.11 0.63 -0.75 4.32 4.36 2wv0A1 PRO 77 HA 0.02 0.16 0.38 -0.51 4.44 4.49 2wv0A1 PRO 77 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 2wv0A1 PRO 77 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 2wv0A1 PRO 77 HG2 0.00 -0.08 -0.03 -0.04 2.03 1.89 2wv0A1 PRO 77 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 2wv0A1 PRO 77 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 2wv0A1 PRO 77 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 2wv0A1 LYS 78 H 0.00 0.29 0.14 -0.55 8.42 8.30 2wv0A1 LYS 78 HA -0.01 0.08 0.80 -0.75 4.32 4.44 2wv0A1 LYS 78 HB2 0.00 0.11 0.01 -0.04 1.87 1.94 2wv0A1 LYS 78 HB3 0.00 0.05 0.17 -0.04 1.79 1.98 2wv0A1 LYS 78 HG2 -0.00 -0.17 -0.15 -0.04 1.46 1.09 2wv0A1 LYS 78 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2wv0A1 LYS 78 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 2wv0A1 LYS 78 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 2wv0A1 LYS 78 HE2 0.01 0.09 0.00 -0.04 2.99 3.04 2wv0A1 LYS 78 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2wv0A1 MET 79 H -0.01 0.11 0.14 -0.55 8.47 8.16 2wv0A1 MET 79 HA -0.02 0.26 0.91 -0.75 4.52 4.92 2wv0A1 MET 79 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.08 2wv0A1 MET 79 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.00 2wv0A1 MET 79 HG2 -0.01 -0.04 -0.46 -0.04 2.63 2.08 2wv0A1 MET 79 HG3 -0.01 0.06 -0.12 -0.04 2.56 2.46 2wv0A1 MET 79 HE3 -0.03 -0.03 -0.04 -0.04 2.10 1.96 2wv0A1 GLU 80 H -0.02 0.09 0.09 -0.55 8.60 8.22 2wv0A1 GLU 80 HA -0.05 0.12 0.33 -0.75 4.29 3.93 2wv0A1 GLU 80 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2wv0A1 GLU 80 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.00 2wv0A1 GLU 80 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 2wv0A1 GLU 80 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 2wv0A1 GLN 81 H 0.00 0.11 -0.16 -0.55 8.47 7.87 2wv0A1 GLN 81 HA 0.03 0.07 0.32 -0.75 4.36 4.02 2wv0A1 GLN 81 HB2 0.03 0.00 0.03 -0.04 2.15 2.17 2wv0A1 GLN 81 HB3 0.03 0.04 -0.06 -0.04 2.02 1.98 2wv0A1 GLN 81 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.33 2wv0A1 GLN 81 HG3 0.08 -0.01 -0.32 -0.04 2.39 2.10 2wv0A1 GLN 81 HE21 0.06 0.04 0.01 -0.04 6.97 7.03 2wv0A1 GLN 81 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.67 2wv0A1 ALA 82 H -0.01 0.06 -0.38 -0.55 8.40 7.52 2wv0A1 ALA 82 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2wv0A1 ALA 82 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2wv0A1 LEU 83 H -0.07 0.49 -0.04 -0.55 8.37 8.20 2wv0A1 LEU 83 HA -0.27 0.26 0.67 -0.75 4.35 4.25 2wv0A1 LEU 83 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 2wv0A1 LEU 83 HB3 0.25 -0.06 -0.03 -0.04 1.64 1.76 2wv0A1 LEU 83 HG -0.03 -0.01 -0.04 -0.04 1.64 1.53 2wv0A1 LEU 83 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2wv0A1 LEU 83 HD23 -0.09 0.03 -0.22 -0.04 0.89 0.58 2wv0A1 GLN 84 H -0.11 0.41 0.03 -0.55 8.47 8.25 2wv0A1 GLN 84 HA -0.12 0.15 0.86 -0.75 4.36 4.49 2wv0A1 GLN 84 HB2 -0.08 0.15 0.16 -0.04 2.15 2.33 2wv0A1 GLN 84 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.96 2wv0A1 GLN 84 HG2 -0.23 -0.00 -0.22 -0.04 2.40 1.91 2wv0A1 GLN 84 HG3 -0.22 -0.05 -0.04 -0.04 2.39 2.04 2wv0A1 GLN 84 HE21 -0.12 -0.02 -0.03 -0.04 6.97 6.76 2wv0A1 GLN 84 HE22 -0.20 -0.02 -0.03 -0.04 7.69 7.40 2wv0A1 GLY 85 H 0.03 0.15 -0.23 -0.55 8.43 7.84 2wv0A1 GLY 85 HA2 0.14 0.16 0.80 -0.51 4.01 4.60 2wv0A1 GLY 85 HA3 0.10 -0.17 0.37 -0.51 4.01 3.80 2wv0A1 LEU 86 H 0.13 0.14 0.11 -0.55 8.37 8.21 2wv0A1 LEU 86 HA 0.17 0.16 0.65 -0.75 4.35 4.58 2wv0A1 LEU 86 HB2 0.14 0.10 -0.10 -0.04 1.64 1.74 2wv0A1 LEU 86 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 2wv0A1 LEU 86 HG 0.28 -0.07 -0.43 -0.04 1.64 1.38 2wv0A1 LEU 86 HD13 0.20 0.01 -0.09 -0.04 0.93 1.00 2wv0A1 LEU 86 HD23 0.16 -0.03 -0.30 -0.04 0.89 0.68 2wv0A1 THR 87 H 0.15 0.27 0.06 -0.55 8.28 8.20 2wv0A1 THR 87 HA 0.14 0.12 0.90 -0.75 4.39 4.79 2wv0A1 THR 87 HB 0.05 -0.12 -0.02 -0.04 4.32 4.18 2wv0A1 THR 87 HG23 0.06 0.06 -0.38 -0.04 1.22 0.92 2wv0A1 SER 88 H 0.10 0.08 0.10 -0.55 8.46 8.19 2wv0A1 SER 88 HA -0.46 0.20 0.65 -0.75 4.49 4.13 2wv0A1 SER 88 HB2 -0.20 -0.10 0.16 -0.04 3.95 3.77 2wv0A1 SER 88 HB3 -0.26 0.09 0.13 -0.04 3.93 3.84 2wv0A1 PHE 89 H 0.02 0.16 0.09 -0.55 8.34 8.06 2wv0A1 PHE 89 HA 0.05 0.18 0.42 -0.75 4.62 4.52 2wv0A1 PHE 89 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 2wv0A1 PHE 89 HB3 -0.04 -0.07 0.07 -0.04 3.06 2.98 2wv0A1 PHE 89 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.10 2wv0A1 PHE 89 HE2 -0.04 0.07 -0.04 -0.04 7.38 7.33 2wv0A1 PHE 89 HZ -0.02 0.08 -0.45 -0.04 7.32 6.89 2wv0A1 THR 90 H 0.11 -0.03 -0.19 -0.55 8.28 7.62 2wv0A1 THR 90 HA -0.01 0.16 0.35 -0.75 4.39 4.14 2wv0A1 THR 90 HB 0.06 -0.14 0.07 -0.04 4.32 4.26 2wv0A1 THR 90 HG23 0.05 0.05 -0.08 -0.04 1.22 1.19 2wv0A1 GLU 91 H 0.01 -0.05 -0.19 -0.55 8.60 7.81 2wv0A1 GLU 91 HA -0.00 0.14 0.47 -0.75 4.29 4.14 2wv0A1 GLU 91 HB2 0.04 -0.06 0.09 -0.04 2.09 2.11 2wv0A1 GLU 91 HB3 0.03 0.08 -0.02 -0.04 1.99 2.03 2wv0A1 GLU 91 HG2 0.04 0.11 0.02 -0.04 2.34 2.47 2wv0A1 GLU 91 HG3 0.05 -0.13 0.03 -0.04 2.34 2.26 2wv0A1 ASP 92 H -0.05 0.45 -0.26 -0.55 8.40 8.00 2wv0A1 ASP 92 HA -0.02 0.03 0.38 -0.75 4.63 4.27 2wv0A1 ASP 92 HB2 0.02 0.07 -0.01 -0.04 2.71 2.75 2wv0A1 ASP 92 HB3 -0.14 0.06 0.12 -0.04 2.70 2.70 2wv0A1 MET 93 H -0.34 0.53 -0.12 -0.55 8.47 7.99 2wv0A1 MET 93 HA -0.13 0.06 0.38 -0.75 4.52 4.08 2wv0A1 MET 93 HB2 -0.31 0.05 0.08 -0.04 2.15 1.93 2wv0A1 MET 93 HB3 -0.15 -0.04 -0.21 -0.04 2.03 1.60 2wv0A1 MET 93 HG2 -1.49 0.06 -0.01 -0.04 2.63 1.15 2wv0A1 MET 93 HG3 -0.48 0.01 -0.10 -0.04 2.56 1.96 2wv0A1 MET 93 HE3 0.01 -0.02 -0.15 -0.04 2.10 1.90 2wv0A1 LYS 94 H -0.08 0.31 -0.13 -0.55 8.42 7.97 2wv0A1 LYS 94 HA -0.03 0.14 0.58 -0.75 4.32 4.25 2wv0A1 LYS 94 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 2wv0A1 LYS 94 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 2wv0A1 LYS 94 HG2 -0.01 0.07 0.13 -0.04 1.46 1.61 2wv0A1 LYS 94 HG3 -0.03 0.27 0.22 -0.04 1.46 1.88 2wv0A1 LYS 94 HD2 0.01 -0.13 -0.02 -0.04 1.69 1.50 2wv0A1 LYS 94 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 2wv0A1 LYS 94 HE2 0.01 0.06 0.07 -0.04 2.99 3.09 2wv0A1 LYS 94 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2wv0A1 SER 95 H -0.03 0.53 -0.12 -0.55 8.46 8.29 2wv0A1 SER 95 HA -0.01 0.01 0.54 -0.75 4.49 4.27 2wv0A1 SER 95 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 2wv0A1 SER 95 HB3 -0.02 -0.05 0.15 -0.04 3.93 3.97 2wv0A1 ARG 96 H -0.03 0.30 -0.46 -0.55 8.46 7.71 2wv0A1 ARG 96 HA -0.02 0.11 0.60 -0.75 4.34 4.28 2wv0A1 ARG 96 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 2wv0A1 ARG 96 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.86 2wv0A1 ARG 96 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.53 2wv0A1 ARG 96 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 2wv0A1 ARG 96 HD2 0.03 -0.06 -0.12 -0.04 3.22 3.03 2wv0A1 ARG 96 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 2wv0A1 GLY 97 H -0.01 0.37 -0.33 -0.55 8.43 7.91 2wv0A1 GLY 97 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2wv0A1 GLY 97 HA3 -0.01 0.06 0.51 -0.51 4.01 4.07 2wv0A1 MET 98 H -0.02 0.57 -0.01 -0.55 8.47 8.46 2wv0A1 MET 98 HA -0.02 0.15 0.79 -0.75 4.52 4.69 2wv0A1 MET 98 HB2 -0.03 -0.03 -0.03 -0.04 2.15 2.02 2wv0A1 MET 98 HB3 0.00 -0.15 -0.06 -0.04 2.03 1.78 2wv0A1 MET 98 HG2 0.00 0.06 -0.21 -0.04 2.63 2.44 2wv0A1 MET 98 HG3 -0.01 0.13 -0.33 -0.04 2.56 2.31 2wv0A1 MET 98 HE3 0.04 0.00 -0.07 -0.04 2.10 2.02 2wv0A1 THR 99 H -0.00 0.08 0.12 -0.55 8.28 7.92 2wv0A1 THR 99 HA 0.00 0.27 0.82 -0.75 4.39 4.73 2wv0A1 THR 99 HB 0.01 -0.19 0.18 -0.04 4.32 4.28 2wv0A1 THR 99 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 2wv0A1 PRO 100 HA 0.16 0.31 0.64 -0.51 4.44 5.04 2wv0A1 PRO 100 HB2 0.18 -0.06 -0.03 -0.04 2.28 2.33 2wv0A1 PRO 100 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 2wv0A1 PRO 100 HG2 0.04 -0.04 0.10 -0.04 2.03 2.09 2wv0A1 PRO 100 HG3 -0.03 0.20 0.19 -0.04 2.03 2.35 2wv0A1 PRO 100 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2wv0A1 PRO 100 HD3 -0.01 0.39 0.27 -0.04 3.65 4.26 2wv0A1 GLY 101 H 0.24 0.55 0.35 -0.55 8.43 9.02 2wv0A1 GLY 101 HA2 0.08 0.16 0.30 -0.51 4.01 4.04 2wv0A1 GLY 101 HA3 0.07 0.02 0.42 -0.51 4.01 4.00 2wv0A1 SER 102 H 0.03 0.31 0.21 -0.55 8.46 8.46 2wv0A1 SER 102 HA -0.07 0.26 0.93 -0.75 4.49 4.86 2wv0A1 SER 102 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 2wv0A1 SER 102 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.82 2wv0A1 ARG 103 H -0.06 0.64 0.32 -0.55 8.46 8.81 2wv0A1 ARG 103 HA -0.00 0.00 0.83 -0.75 4.34 4.41 2wv0A1 ARG 103 HB2 -0.03 0.00 0.09 -0.04 1.90 1.92 2wv0A1 ARG 103 HB3 -0.02 0.00 0.01 -0.04 1.80 1.75 2wv0A1 ARG 103 HG2 -0.01 -0.05 -0.35 -0.04 1.67 1.22 2wv0A1 ARG 103 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 2wv0A1 ARG 103 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 2wv0A1 ARG 103 HD3 0.00 -0.05 0.13 -0.04 3.22 3.26 2wv0A1 LEU 104 H -0.00 0.16 0.11 -0.55 8.37 8.10 2wv0A1 LEU 104 HA -0.10 0.10 0.60 -0.75 4.35 4.20 2wv0A1 LEU 104 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.57 2wv0A1 LEU 104 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 2wv0A1 LEU 104 HG -0.12 0.01 -0.33 -0.04 1.64 1.16 2wv0A1 LEU 104 HD13 -0.60 0.04 -0.13 -0.04 0.93 0.19 2wv0A1 LEU 104 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2wv0A1 ILE 105 H -0.10 0.66 0.53 -0.55 8.25 8.79 2wv0A1 ILE 105 HA -0.05 0.15 0.83 -0.75 4.18 4.35 2wv0A1 ILE 105 HB -0.08 0.06 -0.03 -0.04 1.89 1.80 2wv0A1 ILE 105 HG12 -0.07 -0.08 -0.11 -0.04 1.49 1.19 2wv0A1 ILE 105 HG13 -0.06 -0.01 -0.10 -0.04 1.21 0.99 2wv0A1 ILE 105 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2wv0A1 ILE 105 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.79 2wv0A1 ASP 106 H -0.10 0.46 0.37 -0.55 8.40 8.59 2wv0A1 ASP 106 HA -0.04 0.12 0.62 -0.75 4.63 4.57 2wv0A1 ASP 106 HB2 -0.05 0.11 -0.14 -0.04 2.71 2.59 2wv0A1 ASP 106 HB3 -0.07 -0.08 0.01 -0.04 2.70 2.53 2wv0A1 TYR 107 H 0.01 0.25 0.17 -0.55 8.29 8.18 2wv0A1 TYR 107 HA -0.17 0.31 0.90 -0.75 4.56 4.84 2wv0A1 TYR 107 HB2 -0.48 -0.02 0.03 -0.04 3.06 2.55 2wv0A1 TYR 107 HB3 -0.08 -0.02 0.09 -0.04 2.98 2.93 2wv0A1 TYR 107 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.01 2wv0A1 TYR 107 HE2 0.24 -0.02 -0.08 -0.04 6.85 6.95 2wv0A1 GLN 108 H -0.56 0.61 0.31 -0.55 8.47 8.29 2wv0A1 GLN 108 HA -0.40 0.14 0.74 -0.75 4.36 4.08 2wv0A1 GLN 108 HB2 -0.20 -0.02 0.04 -0.04 2.15 1.93 2wv0A1 GLN 108 HB3 -0.17 0.03 -0.04 -0.04 2.02 1.80 2wv0A1 GLN 108 HG2 -0.12 0.08 -0.01 -0.04 2.40 2.32 2wv0A1 GLN 108 HG3 -0.14 -0.09 -0.48 -0.04 2.39 1.63 2wv0A1 GLN 108 HE21 -0.05 0.00 -0.06 -0.04 6.97 6.82 2wv0A1 GLN 108 HE22 -0.08 -0.02 -0.12 -0.04 7.69 7.43 2wv0A1 LEU 109 H -0.25 0.22 0.12 -0.55 8.37 7.91 2wv0A1 LEU 109 HA -0.13 0.19 0.98 -0.75 4.35 4.64 2wv0A1 LEU 109 HB2 0.08 -0.01 0.04 -0.04 1.64 1.71 2wv0A1 LEU 109 HB3 -0.04 -0.00 0.18 -0.04 1.64 1.74 2wv0A1 LEU 109 HG -0.10 0.01 -0.15 -0.04 1.64 1.35 2wv0A1 LEU 109 HD13 -0.12 0.02 -0.22 -0.04 0.93 0.57 2wv0A1 LEU 109 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 2wv0A1 ILE 110 H -0.06 0.72 0.23 -0.55 8.25 8.60 2wv0A1 ILE 110 HA -0.04 0.16 0.76 -0.75 4.18 4.30 2wv0A1 ILE 110 HB 0.00 0.02 0.06 -0.04 1.89 1.94 2wv0A1 ILE 110 HG12 0.01 0.08 -0.09 -0.04 1.49 1.45 2wv0A1 ILE 110 HG13 0.05 -0.10 -0.17 -0.04 1.21 0.95 2wv0A1 ILE 110 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.63 2wv0A1 ILE 110 HD13 0.15 0.01 -0.11 -0.04 0.88 0.89 2wv0A1 ASP 111 H -0.01 0.12 0.17 -0.55 8.40 8.13 2wv0A1 ASP 111 HA -0.01 0.22 0.91 -0.75 4.63 4.99 2wv0A1 ASP 111 HB2 -0.00 -0.05 0.17 -0.04 2.71 2.79 2wv0A1 ASP 111 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 2wv0A1 SER 112 H 0.04 0.54 0.33 -0.55 8.46 8.82 2wv0A1 SER 112 HA 0.07 -0.00 0.42 -0.75 4.49 4.23 2wv0A1 SER 112 HB2 0.14 0.06 0.00 -0.04 3.95 4.11 2wv0A1 SER 112 HB3 0.10 0.03 0.03 -0.04 3.93 4.04 2wv0A1 THR 113 H 0.01 0.06 0.19 -0.55 8.28 8.00 2wv0A1 THR 113 HA 0.05 0.28 0.82 -0.75 4.39 4.78 2wv0A1 THR 113 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 2wv0A1 THR 113 HG23 0.01 0.07 -0.02 -0.04 1.22 1.24 2wv0A1 GLU 114 H -0.24 0.23 0.12 -0.55 8.60 8.16 2wv0A1 GLU 114 HA -0.46 0.14 0.41 -0.75 4.29 3.63 2wv0A1 GLU 115 H -0.12 0.05 -0.19 -0.55 8.60 7.79 2wv0A1 GLU 115 HA -0.10 0.16 0.38 -0.75 4.29 3.98 2wv0A1 GLU 115 HB2 -0.07 0.06 0.05 -0.04 2.09 2.09 2wv0A1 GLU 115 HB3 -0.08 -0.07 0.07 -0.04 1.99 1.87 2wv0A1 GLU 115 HG2 -0.12 -0.02 -0.22 -0.04 2.34 1.95 2wv0A1 GLU 115 HG3 -0.12 0.02 -0.16 -0.04 2.34 2.05 2wv0A1 LEU 116 H -0.11 0.01 -0.14 -0.55 8.37 7.59 2wv0A1 LEU 116 HA -0.18 0.12 0.53 -0.75 4.35 4.06 2wv0A1 LEU 116 HB2 -0.07 -0.16 0.13 -0.04 1.64 1.50 2wv0A1 LEU 116 HB3 -0.07 0.06 -0.10 -0.04 1.64 1.49 2wv0A1 LEU 116 HG -0.21 -0.02 -0.02 -0.04 1.64 1.35 2wv0A1 LEU 116 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.78 2wv0A1 LEU 116 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.38 2wv0A1 ALA 117 H -0.09 0.59 -0.14 -0.55 8.40 8.21 2wv0A1 ALA 117 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 2wv0A1 ALA 117 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.28 2wv0A1 ALA 118 H -0.09 0.45 -0.29 -0.55 8.40 7.92 2wv0A1 ALA 118 HA -0.04 0.05 0.38 -0.75 4.34 3.98 2wv0A1 ALA 118 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 2wv0A1 ILE 119 H -0.11 0.30 -0.19 -0.55 8.25 7.70 2wv0A1 ILE 119 HA -0.08 0.06 0.42 -0.75 4.18 3.83 2wv0A1 ILE 119 HB -0.26 -0.01 0.18 -0.04 1.89 1.76 2wv0A1 ILE 119 HG12 -0.18 -0.00 0.01 -0.04 1.49 1.28 2wv0A1 ILE 119 HG13 -0.16 0.08 0.06 -0.04 1.21 1.14 2wv0A1 ILE 119 HG23 -0.48 -0.01 -0.11 -0.04 0.93 0.29 2wv0A1 ILE 119 HD13 -0.38 -0.04 -0.06 -0.04 0.88 0.36 2wv0A1 LEU 120 H -0.07 0.58 -0.07 -0.55 8.37 8.26 2wv0A1 LEU 120 HA -0.06 0.08 0.48 -0.75 4.35 4.09 2wv0A1 LEU 120 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2wv0A1 LEU 120 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 2wv0A1 LEU 120 HG -0.06 -0.02 -0.07 -0.04 1.64 1.45 2wv0A1 LEU 120 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 2wv0A1 LEU 120 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 2wv0A1 GLY 121 H -0.01 0.34 -0.37 -0.55 8.43 7.83 2wv0A1 GLY 121 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2wv0A1 GLY 121 HA3 0.04 0.00 0.47 -0.51 4.01 4.01 2wv0A1 CYS 122 H 0.02 -0.00 -0.27 -0.55 8.50 7.70 2wv0A1 CYS 122 HA 0.05 0.17 0.70 -0.75 4.58 4.75 2wv0A1 CYS 122 HB2 0.06 -0.16 0.13 -0.04 2.97 2.97 2wv0A1 CYS 122 HB3 0.05 0.09 -0.02 -0.04 2.97 3.05 2wv0A1 GLY 123 H 0.06 0.04 0.08 -0.55 8.43 8.06 2wv0A1 GLY 123 HA2 0.06 0.12 0.39 -0.51 4.01 4.06 2wv0A1 GLY 123 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 2wv0A1 HIS 124 H 0.10 0.30 0.07 -0.55 8.41 8.33 2wv0A1 HIS 124 HA 0.00 -0.09 0.46 -0.75 4.63 4.26 2wv0A1 HIS 124 HB2 -0.00 0.05 -0.24 -0.04 3.26 3.02 2wv0A1 HIS 124 HB3 -0.00 0.04 0.01 -0.04 3.20 3.20 2wv0A1 HIS 124 HD2 -0.00 0.03 -0.15 -0.04 6.97 6.80 2wv0A1 HIS 124 HE1 -0.01 0.23 -0.09 -0.04 7.75 7.84 2wv0A1 PRO 125 HA -0.39 0.03 0.35 -0.51 4.44 3.91 2wv0A1 PRO 125 HB2 -0.14 0.03 -0.01 -0.04 2.28 2.12 2wv0A1 PRO 125 HB3 -0.34 0.04 0.10 -0.04 2.02 1.77 2wv0A1 PRO 125 HG2 -0.11 0.02 0.04 -0.04 2.03 1.95 2wv0A1 PRO 125 HG3 -0.15 0.04 0.07 -0.04 2.03 1.95 2wv0A1 PRO 125 HD2 -0.10 0.12 0.35 -0.04 3.68 4.01 2wv0A1 PRO 125 HD3 -0.22 0.09 0.17 -0.04 3.65 3.64 2wv0A1 SER 126 H -0.00 0.14 0.23 -0.55 8.46 8.29 2wv0A1 SER 126 HA -0.02 0.12 0.28 -0.75 4.49 4.12 2wv0A1 SER 126 HB2 0.04 -0.13 0.20 -0.04 3.95 4.03 2wv0A1 SER 126 HB3 0.03 0.12 -0.09 -0.04 3.93 3.96 2wv0A1 SER 127 H 0.01 0.16 0.19 -0.55 8.46 8.27 2wv0A1 SER 127 HA -0.02 0.35 1.07 -0.75 4.49 5.14 2wv0A1 SER 127 HB2 -0.14 -0.06 0.12 -0.04 3.95 3.83 2wv0A1 SER 127 HB3 -0.15 0.04 -0.04 -0.04 3.93 3.74 2wv0A1 ILE 128 H -0.00 0.76 0.25 -0.55 8.25 8.71 2wv0A1 ILE 128 HA 0.07 0.12 0.94 -0.75 4.18 4.55 2wv0A1 ILE 128 HB 0.10 0.00 -0.11 -0.04 1.89 1.84 2wv0A1 ILE 128 HG12 0.10 0.04 -0.24 -0.04 1.49 1.34 2wv0A1 ILE 128 HG13 0.07 -0.11 -0.64 -0.04 1.21 0.49 2wv0A1 ILE 128 HG23 0.21 0.03 -0.28 -0.04 0.93 0.85 2wv0A1 ILE 128 HD13 0.07 0.00 -0.20 -0.04 0.88 0.71 2wv0A1 HIS 129 H 0.08 0.71 0.28 -0.55 8.41 8.94 2wv0A1 HIS 129 HA 0.12 0.07 0.79 -0.75 4.63 4.86 2wv0A1 HIS 129 HB2 0.16 -0.04 0.17 -0.04 3.26 3.51 2wv0A1 HIS 129 HB3 0.31 -0.02 0.01 -0.04 3.20 3.46 2wv0A1 HIS 129 HD2 0.08 0.10 -0.19 -0.04 6.97 6.92 2wv0A1 HIS 129 HE1 0.29 -0.06 0.05 -0.04 7.75 7.98 2wv0A1 LYS 130 H -0.10 0.70 0.40 -0.55 8.42 8.86 2wv0A1 LYS 130 HA -0.27 0.32 0.94 -0.75 4.32 4.55 2wv0A1 LYS 130 HB2 -0.17 0.00 0.02 -0.04 1.87 1.68 2wv0A1 LYS 130 HB3 -0.20 -0.11 0.17 -0.04 1.79 1.60 2wv0A1 LYS 130 HG2 -0.72 0.08 -0.06 -0.04 1.46 0.72 2wv0A1 LYS 130 HG3 -0.51 -0.02 -0.06 -0.04 1.46 0.82 2wv0A1 LYS 130 HD2 -0.15 -0.03 -0.16 -0.04 1.69 1.31 2wv0A1 LYS 130 HD3 -0.12 0.00 -0.12 -0.04 1.68 1.40 2wv0A1 LYS 130 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2wv0A1 LYS 130 HE3 -0.08 -0.03 -0.07 -0.04 2.99 2.77 2wv0A1 ILE 131 H -0.07 0.75 0.26 -0.55 8.25 8.65 2wv0A1 ILE 131 HA -0.05 0.18 0.97 -0.75 4.18 4.51 2wv0A1 ILE 131 HB 0.01 -0.02 0.15 -0.04 1.89 1.98 2wv0A1 ILE 131 HG12 0.22 -0.00 -0.13 -0.04 1.49 1.54 2wv0A1 ILE 131 HG13 0.18 -0.08 -0.24 -0.04 1.21 1.03 2wv0A1 ILE 131 HG23 -0.23 -0.00 -0.11 -0.04 0.93 0.55 2wv0A1 ILE 131 HD13 0.14 0.01 -0.11 -0.04 0.88 0.88 2wv0A1 THR 132 H -0.12 0.76 0.43 -0.55 8.28 8.79 2wv0A1 THR 132 HA -0.09 0.45 1.31 -0.75 4.39 5.31 2wv0A1 THR 132 HB -0.09 -0.12 0.23 -0.04 4.32 4.31 2wv0A1 THR 132 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.01 2wv0A1 ARG 133 H -0.11 0.68 0.38 -0.55 8.46 8.86 2wv0A1 ARG 133 HA -0.11 0.10 1.14 -0.75 4.34 4.71 2wv0A1 ARG 133 HB2 -0.13 -0.04 -0.01 -0.04 1.90 1.67 2wv0A1 ARG 133 HB3 -0.12 0.11 -0.09 -0.04 1.80 1.66 2wv0A1 ARG 133 HG2 -0.06 0.04 -0.21 -0.04 1.67 1.39 2wv0A1 ARG 133 HG3 -0.15 -0.08 -0.44 -0.04 1.67 0.96 2wv0A1 ARG 133 HD2 -0.05 -0.07 -0.16 -0.04 3.22 2.90 2wv0A1 ARG 133 HD3 -0.07 -0.02 -0.10 -0.04 3.22 2.99 2wv0A1 VAL 134 H -0.10 0.55 0.33 -0.55 8.24 8.47 2wv0A1 VAL 134 HA -0.16 0.25 1.07 -0.75 4.13 4.53 2wv0A1 VAL 134 HB -0.08 -0.11 0.14 -0.04 2.12 2.04 2wv0A1 VAL 134 HG13 -0.09 0.04 -0.08 -0.04 0.97 0.80 2wv0A1 VAL 134 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2wv0A1 ARG 135 H -0.32 0.65 0.30 -0.55 8.46 8.54 2wv0A1 ARG 135 HA -0.37 0.22 0.98 -0.75 4.34 4.41 2wv0A1 ARG 135 HB2 -0.94 -0.09 0.13 -0.04 1.90 0.97 2wv0A1 ARG 135 HB3 -2.27 0.06 0.07 -0.04 1.80 -0.38 2wv0A1 ARG 135 HG2 -0.52 0.02 -0.09 -0.04 1.67 1.04 2wv0A1 ARG 135 HG3 -0.89 -0.05 -0.06 -0.04 1.67 0.63 2wv0A1 ARG 135 HD2 -0.32 -0.05 -0.49 -0.04 3.22 2.33 2wv0A1 ARG 135 HD3 -0.29 -0.04 -0.11 -0.04 3.22 2.74 2wv0A1 LEU 136 H -0.02 0.65 0.19 -0.55 8.37 8.64 2wv0A1 LEU 136 HA 0.04 0.24 0.89 -0.75 4.35 4.77 2wv0A1 LEU 136 HB2 0.06 -0.10 -0.17 -0.04 1.64 1.39 2wv0A1 LEU 136 HB3 0.06 -0.03 -0.31 -0.04 1.64 1.32 2wv0A1 LEU 136 HG 0.02 0.05 -0.38 -0.04 1.64 1.29 2wv0A1 LEU 136 HD13 -0.02 -0.00 -0.48 -0.04 0.93 0.39 2wv0A1 LEU 136 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 2wv0A1 ALA 137 H 0.11 0.81 0.16 -0.55 8.40 8.93 2wv0A1 ALA 137 HA 0.10 0.23 0.56 -0.75 4.34 4.48 2wv0A1 ALA 137 HB3 0.09 0.02 -0.03 -0.04 1.41 1.45 2wv0A1 ASN 138 H 0.04 0.49 0.19 -0.55 8.53 8.71 2wv0A1 ASN 138 HA 0.01 0.01 0.35 -0.75 4.76 4.37 2wv0A1 ASN 138 HB2 0.02 0.19 0.09 -0.04 2.88 3.14 2wv0A1 ASN 138 HB3 -0.02 -0.00 0.21 -0.04 2.79 2.93 2wv0A1 ASN 138 HD21 -0.02 0.13 -0.01 -0.04 7.03 7.10 2wv0A1 ASN 138 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2wv0A1 ASP 139 H 0.07 0.10 -0.29 -0.55 8.40 7.73 2wv0A1 ASP 139 HA 0.06 -0.05 0.14 -0.75 4.63 4.02 2wv0A1 ASP 139 HB2 0.16 0.26 -0.13 -0.04 2.71 2.97 2wv0A1 ASP 139 HB3 0.07 -0.02 0.13 -0.04 2.70 2.84 2wv0A1 ILE 140 H 0.06 0.26 -0.62 -0.55 8.25 7.40 2wv0A1 ILE 140 HA 0.03 0.17 0.81 -0.75 4.18 4.44 2wv0A1 ILE 140 HB 0.04 0.13 0.07 -0.04 1.89 2.09 2wv0A1 ILE 140 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.40 2wv0A1 ILE 140 HG13 0.05 0.03 -0.38 -0.04 1.21 0.88 2wv0A1 ILE 140 HG23 0.03 0.03 -0.04 -0.04 0.93 0.91 2wv0A1 ILE 140 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2wv0A1 PRO 141 HA -0.02 -0.05 0.42 -0.51 4.44 4.28 2wv0A1 PRO 141 HB2 -0.02 0.21 0.12 -0.04 2.28 2.56 2wv0A1 PRO 141 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.91 2wv0A1 PRO 141 HG2 -0.01 0.18 0.06 -0.04 2.03 2.22 2wv0A1 PRO 141 HG3 -0.02 -0.08 0.04 -0.04 2.03 1.93 2wv0A1 PRO 141 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 2wv0A1 PRO 141 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2wv0A1 MET 142 H -0.06 0.55 0.49 -0.55 8.47 8.91 2wv0A1 MET 142 HA 0.03 0.21 1.01 -0.75 4.52 5.02 2wv0A1 MET 142 HB2 0.14 0.07 -0.05 -0.04 2.15 2.27 2wv0A1 MET 142 HB3 0.17 -0.01 -0.06 -0.04 2.03 2.09 2wv0A1 MET 142 HG2 0.32 -0.02 -0.13 -0.04 2.63 2.75 2wv0A1 MET 142 HG3 0.03 -0.08 -0.27 -0.04 2.56 2.21 2wv0A1 MET 142 HE3 0.21 0.02 -0.09 -0.04 2.10 2.21 2wv0A1 ALA 143 H -0.25 0.36 0.40 -0.55 8.40 8.37 2wv0A1 ALA 143 HA -0.31 0.31 0.92 -0.75 4.34 4.50 2wv0A1 ALA 143 HB3 -1.04 -0.02 -0.09 -0.04 1.41 0.22 2wv0A1 ILE 144 H -0.20 0.48 0.35 -0.55 8.25 8.34 2wv0A1 ILE 144 HA -0.17 0.27 1.06 -0.75 4.18 4.59 2wv0A1 ILE 144 HB -0.08 -0.08 0.21 -0.04 1.89 1.89 2wv0A1 ILE 144 HG12 -0.09 0.04 0.00 -0.04 1.49 1.41 2wv0A1 ILE 144 HG13 -0.10 -0.01 -0.19 -0.04 1.21 0.87 2wv0A1 ILE 144 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 2wv0A1 ILE 144 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.78 2wv0A1 GLU 145 H -0.16 0.77 0.36 -0.55 8.60 9.02 2wv0A1 GLU 145 HA -0.09 0.26 1.07 -0.75 4.29 4.77 2wv0A1 GLU 145 HB2 -0.19 -0.02 -0.12 -0.04 2.09 1.71 2wv0A1 GLU 145 HB3 -0.17 -0.01 0.10 -0.04 1.99 1.87 2wv0A1 GLU 145 HG2 -0.05 0.02 -0.35 -0.04 2.34 1.92 2wv0A1 GLU 145 HG3 -0.04 0.02 -0.15 -0.04 2.34 2.13 2wv0A1 SER 146 H -0.04 0.87 0.43 -0.55 8.46 9.18 2wv0A1 SER 146 HA -0.06 0.25 1.07 -0.75 4.49 4.99 2wv0A1 SER 146 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2wv0A1 SER 146 HB3 0.01 0.02 0.23 -0.04 3.93 4.15 2wv0A1 SER 147 H -0.07 0.53 0.27 -0.55 8.46 8.65 2wv0A1 SER 147 HA 0.05 0.20 0.99 -0.75 4.49 4.97 2wv0A1 SER 147 HB2 0.02 -0.04 -0.13 -0.04 3.95 3.76 2wv0A1 SER 147 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2wv0A1 HIS 148 H 0.22 0.80 0.43 -0.55 8.41 9.31 2wv0A1 HIS 148 HA 0.10 0.43 1.14 -0.75 4.63 5.55 2wv0A1 HIS 148 HB2 0.11 0.02 0.25 -0.04 3.26 3.61 2wv0A1 HIS 148 HB3 0.07 -0.04 -0.03 -0.04 3.20 3.15 2wv0A1 HIS 148 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.84 2wv0A1 HIS 148 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 2wv0A1 ILE 149 H 0.22 0.48 0.23 -0.55 8.25 8.63 2wv0A1 ILE 149 HA 0.18 0.35 0.94 -0.75 4.18 4.90 2wv0A1 ILE 149 HB 0.27 -0.14 0.03 -0.04 1.89 2.01 2wv0A1 ILE 149 HG12 0.25 0.20 -0.02 -0.04 1.49 1.88 2wv0A1 ILE 149 HG13 0.18 -0.18 -0.71 -0.04 1.21 0.46 2wv0A1 ILE 149 HG23 0.23 0.11 -0.11 -0.04 0.93 1.11 2wv0A1 ILE 149 HD13 0.18 -0.03 -0.14 -0.04 0.88 0.85 2wv0A1 PRO 150 HA 0.12 0.09 0.64 -0.51 4.44 4.79 2wv0A1 PRO 150 HB2 0.12 -0.04 0.13 -0.04 2.28 2.46 2wv0A1 PRO 150 HB3 0.11 -0.00 0.13 -0.04 2.02 2.21 2wv0A1 PRO 150 HG2 0.09 0.25 0.07 -0.04 2.03 2.40 2wv0A1 PRO 150 HG3 0.08 -0.01 0.02 -0.04 2.03 2.08 2wv0A1 PRO 150 HD2 0.15 0.30 0.20 -0.04 3.68 4.29 2wv0A1 PRO 150 HD3 0.11 0.11 -0.02 -0.04 3.65 3.82 2wv0A1 PHE 151 H 0.17 0.69 0.44 -0.55 8.34 9.08 2wv0A1 PHE 151 HA -0.07 0.10 0.34 -0.75 4.62 4.24 2wv0A1 PHE 151 HB2 -0.23 -0.02 -0.01 -0.04 3.15 2.85 2wv0A1 PHE 151 HB3 -0.04 -0.04 0.16 -0.04 3.06 3.10 2wv0A1 PHE 151 HD2 -0.20 -0.01 -0.14 -0.04 7.28 6.89 2wv0A1 PHE 151 HE2 0.11 0.00 -0.11 -0.04 7.38 7.34 2wv0A1 PHE 151 HZ 0.07 -0.01 -0.13 -0.04 7.32 7.20 2wv0A1 GLU 152 H 0.20 0.09 -0.16 -0.55 8.60 8.18 2wv0A1 GLU 152 HA 0.15 0.05 0.30 -0.75 4.29 4.04 2wv0A1 GLU 152 HB2 0.11 0.06 -0.02 -0.04 2.09 2.21 2wv0A1 GLU 152 HB3 0.13 0.06 0.09 -0.04 1.99 2.22 2wv0A1 GLU 152 HG2 0.12 0.06 0.05 -0.04 2.34 2.52 2wv0A1 GLU 152 HG3 0.21 -0.04 0.07 -0.04 2.34 2.54 2wv0A1 LEU 153 H 0.09 0.38 -0.45 -0.55 8.37 7.84 2wv0A1 LEU 153 HA 0.13 0.14 0.48 -0.75 4.35 4.35 2wv0A1 LEU 153 HB2 0.13 0.13 0.08 -0.04 1.64 1.94 2wv0A1 LEU 153 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 2wv0A1 LEU 153 HG 0.11 -0.15 -0.03 -0.04 1.64 1.53 2wv0A1 LEU 153 HD13 0.14 -0.01 0.05 -0.04 0.93 1.06 2wv0A1 LEU 153 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 2wv0A1 ALA 154 H -0.14 0.25 -0.23 -0.55 8.40 7.73 2wv0A1 ALA 154 HA -0.54 0.15 0.79 -0.75 4.34 3.99 2wv0A1 ALA 154 HB3 -0.11 -0.02 -0.12 -0.04 1.41 1.12 2wv0A1 GLY 155 H -0.53 0.41 0.17 -0.55 8.43 7.94 2wv0A1 GLY 155 HA2 -0.74 -0.02 0.30 -0.51 4.01 3.04 2wv0A1 GLY 155 HA3 -0.48 0.06 0.45 -0.51 4.01 3.53 2wv0A1 GLU 156 H -0.09 0.10 0.14 -0.55 8.60 8.20 2wv0A1 GLU 156 HA 0.18 0.02 0.58 -0.75 4.29 4.31 2wv0A1 GLU 156 HB2 0.06 -0.00 0.15 -0.04 2.09 2.26 2wv0A1 GLU 156 HB3 0.06 0.02 -0.07 -0.04 1.99 1.96 2wv0A1 GLU 156 HG2 0.33 0.00 0.02 -0.04 2.34 2.66 2wv0A1 GLU 156 HG3 0.31 -0.02 0.02 -0.04 2.34 2.61 2wv0A1 LEU 157 H -0.00 0.12 0.19 -0.55 8.37 8.14 2wv0A1 LEU 157 HA -0.49 0.18 0.83 -0.75 4.35 4.12 2wv0A1 LEU 157 HB2 -0.32 -0.04 0.02 -0.04 1.64 1.26 2wv0A1 LEU 157 HB3 -0.51 -0.06 -0.01 -0.04 1.64 1.02 2wv0A1 LEU 157 HG -0.68 0.18 -0.22 -0.04 1.64 0.87 2wv0A1 LEU 157 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 2wv0A1 LEU 157 HD23 -0.90 0.03 -0.15 -0.04 0.89 -0.16 2wv0A1 ASN 158 H -0.08 0.17 0.19 -0.55 8.53 8.26 2wv0A1 ASN 158 HA -0.37 0.20 0.56 -0.75 4.76 4.40 2wv0A1 ASN 158 HB2 -0.16 -0.10 0.17 -0.04 2.88 2.76 2wv0A1 ASN 158 HB3 -0.12 0.19 -0.11 -0.04 2.79 2.71 2wv0A1 ASN 158 HD21 -0.09 0.06 -0.08 -0.04 7.03 6.88 2wv0A1 ASN 158 HD22 -0.05 0.07 -0.18 -0.04 7.74 7.54 2wv0A1 GLU 159 H -0.17 0.24 0.14 -0.55 8.60 8.26 2wv0A1 GLU 159 HA -0.02 0.05 0.31 -0.75 4.29 3.88 2wv0A1 GLU 159 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2wv0A1 GLU 159 HB3 -0.08 0.05 0.05 -0.04 1.99 1.97 2wv0A1 GLU 159 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2wv0A1 GLU 159 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2wv0A1 SER 160 H -0.33 0.07 -0.32 -0.55 8.46 7.34 2wv0A1 SER 160 HA -0.18 0.13 0.35 -0.75 4.49 4.03 2wv0A1 SER 160 HB2 -0.24 0.07 0.04 -0.04 3.95 3.78 2wv0A1 SER 160 HB3 -0.23 -0.01 0.04 -0.04 3.93 3.69 2wv0A1 HIS 161 H -0.64 0.26 -0.17 -0.55 8.41 7.30 2wv0A1 HIS 161 HA -0.20 0.14 0.61 -0.75 4.63 4.42 2wv0A1 HIS 161 HB2 -0.71 0.02 0.10 -0.04 3.26 2.63 2wv0A1 HIS 161 HB3 -0.36 0.02 -0.01 -0.04 3.20 2.80 2wv0A1 HIS 161 HD2 -0.41 0.01 -0.03 -0.04 6.97 6.50 2wv0A1 HIS 161 HE1 -0.28 0.10 0.03 -0.04 7.75 7.56 2wv0A1 PHE 162 H -0.49 0.26 -0.13 -0.55 8.34 7.42 2wv0A1 PHE 162 HA -0.03 0.05 0.20 -0.75 4.62 4.09 2wv0A1 PHE 162 HB2 -0.05 0.05 0.00 -0.04 3.15 3.11 2wv0A1 PHE 162 HB3 -0.04 -0.04 -0.05 -0.04 3.06 2.89 2wv0A1 PHE 162 HD2 -0.07 0.01 -0.16 -0.04 7.28 7.01 2wv0A1 PHE 162 HE2 -0.25 0.01 -0.16 -0.04 7.38 6.94 2wv0A1 PHE 162 HZ -1.03 0.05 -0.22 -0.04 7.32 6.08 2wv0A1 GLN 163 H -0.00 0.30 -0.38 -0.55 8.47 7.84 2wv0A1 GLN 163 HA 0.05 0.12 0.49 -0.75 4.36 4.26 2wv0A1 GLN 163 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.11 2wv0A1 GLN 163 HB3 0.02 -0.00 0.18 -0.04 2.02 2.18 2wv0A1 GLN 163 HG2 0.02 0.18 0.12 -0.04 2.40 2.69 2wv0A1 GLN 163 HG3 -0.02 -0.07 -0.02 -0.04 2.39 2.24 2wv0A1 GLN 163 HE21 0.02 -0.02 0.05 -0.04 6.97 6.97 2wv0A1 GLN 163 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 2wv0A1 SER 164 H 0.02 0.29 -0.59 -0.55 8.46 7.64 2wv0A1 SER 164 HA 0.05 0.17 0.53 -0.75 4.49 4.48 2wv0A1 SER 164 HB2 0.04 -0.23 0.21 -0.04 3.95 3.93 2wv0A1 SER 164 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 2wv0A1 SER 165 H 0.07 0.16 0.12 -0.55 8.46 8.26 2wv0A1 SER 165 HA 0.10 0.05 0.56 -0.75 4.49 4.45 2wv0A1 SER 165 HB2 0.09 0.11 0.11 -0.04 3.95 4.22 2wv0A1 SER 165 HB3 0.10 0.06 0.19 -0.04 3.93 4.24 2wv0A1 ILE 166 H 0.12 0.20 0.20 -0.55 8.25 8.22 2wv0A1 ILE 166 HA 0.16 0.18 0.68 -0.75 4.18 4.45 2wv0A1 ILE 166 HB 0.19 -0.06 0.11 -0.04 1.89 2.08 2wv0A1 ILE 166 HG12 0.11 0.00 -0.06 -0.04 1.49 1.50 2wv0A1 ILE 166 HG13 0.13 0.17 -0.07 -0.04 1.21 1.39 2wv0A1 ILE 166 HG23 0.25 0.02 -0.18 -0.04 0.93 0.98 2wv0A1 ILE 166 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.90 2wv0A1 TYR 167 H 0.34 0.05 0.01 -0.55 8.29 8.13 2wv0A1 TYR 167 HA 0.04 0.14 0.46 -0.75 4.56 4.44 2wv0A1 TYR 167 HB2 0.11 -0.13 0.10 -0.04 3.06 3.10 2wv0A1 TYR 167 HB3 0.08 0.10 -0.07 -0.04 2.98 3.05 2wv0A1 TYR 167 HD2 0.21 -0.04 -0.09 -0.04 7.15 7.19 2wv0A1 TYR 167 HE2 0.19 0.08 -0.21 -0.04 6.85 6.87 2wv0A1 ASP 168 H 0.18 0.00 -0.32 -0.55 8.40 7.71 2wv0A1 ASP 168 HA 0.07 0.09 0.44 -0.75 4.63 4.48 2wv0A1 ASP 168 HB2 0.10 -0.07 0.11 -0.04 2.71 2.81 2wv0A1 ASP 168 HB3 0.08 0.10 -0.06 -0.04 2.70 2.78 2wv0A1 HIS 169 H 0.18 0.28 -0.20 -0.55 8.41 8.12 2wv0A1 HIS 169 HA 0.03 0.04 0.47 -0.75 4.63 4.40 2wv0A1 HIS 169 HB2 0.05 -0.00 0.13 -0.04 3.26 3.39 2wv0A1 HIS 169 HB3 -0.02 0.09 0.19 -0.04 3.20 3.42 2wv0A1 HIS 169 HD2 -0.26 -0.04 -0.06 -0.04 6.97 6.56 2wv0A1 HIS 169 HE1 -0.27 0.01 -0.01 -0.04 7.75 7.44 2wv0A1 ILE 170 H -0.05 0.53 -0.12 -0.55 8.25 8.05 2wv0A1 ILE 170 HA -0.36 0.14 0.38 -0.75 4.18 3.59 2wv0A1 ILE 170 HB -0.46 -0.00 0.16 -0.04 1.89 1.54 2wv0A1 ILE 170 HG12 -0.03 0.18 0.01 -0.04 1.49 1.61 2wv0A1 ILE 170 HG13 -0.35 -0.09 -0.09 -0.04 1.21 0.64 2wv0A1 ILE 170 HG23 -1.08 0.01 -0.15 -0.04 0.93 -0.33 2wv0A1 ILE 170 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.72 2wv0A1 GLU 171 H -0.16 0.44 -0.10 -0.55 8.60 8.24 2wv0A1 GLU 171 HA -0.15 0.15 0.48 -0.75 4.29 4.02 2wv0A1 GLU 171 HB2 -0.04 0.07 0.11 -0.04 2.09 2.19 2wv0A1 GLU 171 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 2wv0A1 GLU 171 HG2 -0.13 0.05 0.10 -0.04 2.34 2.33 2wv0A1 GLU 171 HG3 -0.12 0.10 0.09 -0.04 2.34 2.38 2wv0A1 ARG 172 H -0.07 0.42 -0.22 -0.55 8.46 8.04 2wv0A1 ARG 172 HA -0.03 0.05 0.58 -0.75 4.34 4.18 2wv0A1 ARG 172 HB2 0.02 0.10 0.18 -0.04 1.90 2.16 2wv0A1 ARG 172 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 2wv0A1 ARG 172 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 2wv0A1 ARG 172 HG3 0.01 -0.02 0.00 -0.04 1.67 1.63 2wv0A1 ARG 172 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2wv0A1 ARG 172 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2wv0A1 TYR 173 H -0.14 0.76 0.08 -0.55 8.29 8.44 2wv0A1 TYR 173 HA -0.12 -0.01 0.40 -0.75 4.56 4.08 2wv0A1 TYR 173 HB2 -0.67 -0.04 0.09 -0.04 3.06 2.40 2wv0A1 TYR 173 HB3 -0.45 0.12 0.11 -0.04 2.98 2.72 2wv0A1 TYR 173 HD2 -0.09 0.08 -0.20 -0.04 7.15 6.89 2wv0A1 TYR 173 HE2 -0.05 0.07 -0.15 -0.04 6.85 6.68 2wv0A1 ASN 174 H -0.10 0.36 -0.22 -0.55 8.53 8.03 2wv0A1 ASN 174 HA -0.18 0.14 0.63 -0.75 4.76 4.59 2wv0A1 ASN 174 HB2 -0.11 0.11 0.10 -0.04 2.88 2.94 2wv0A1 ASN 174 HB3 -0.07 -0.11 0.04 -0.04 2.79 2.60 2wv0A1 ASN 174 HD21 0.02 0.46 0.21 -0.04 7.03 7.68 2wv0A1 ASN 174 HD22 -0.12 0.34 0.20 -0.04 7.74 8.11 2wv0A1 SER 175 H -0.09 0.23 -0.34 -0.55 8.46 7.71 2wv0A1 SER 175 HA -0.06 0.12 0.36 -0.75 4.49 4.16 2wv0A1 SER 175 HB2 -0.07 0.07 -0.07 -0.04 3.95 3.84 2wv0A1 SER 175 HB3 -0.04 -0.09 0.22 -0.04 3.93 3.97 2wv0A1 ILE 176 H -0.07 0.27 -0.08 -0.55 8.25 7.82 2wv0A1 ILE 176 HA -0.03 0.00 0.69 -0.75 4.18 4.09 2wv0A1 ILE 176 HB -0.03 0.00 -0.15 -0.04 1.89 1.66 2wv0A1 ILE 176 HG12 -0.00 0.00 0.04 -0.04 1.49 1.49 2wv0A1 ILE 176 HG13 -0.01 0.07 0.13 -0.04 1.21 1.36 2wv0A1 ILE 176 HG23 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2wv0A1 ILE 176 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 2wv0A1 PRO 177 HA -0.03 0.06 0.61 -0.51 4.44 4.57 2wv0A1 PRO 177 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 2wv0A1 PRO 177 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2wv0A1 PRO 177 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 2wv0A1 PRO 177 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 2wv0A1 PRO 177 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2wv0A1 PRO 177 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2wv0A1 ILE 178 H -0.04 0.10 0.20 -0.55 8.25 7.96 2wv0A1 ILE 178 HA 0.04 0.12 0.79 -0.75 4.18 4.38 2wv0A1 ILE 178 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 2wv0A1 ILE 178 HG12 -0.33 0.03 -0.04 -0.04 1.49 1.10 2wv0A1 ILE 178 HG13 -0.24 0.01 0.01 -0.04 1.21 0.95 2wv0A1 ILE 178 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 2wv0A1 ILE 178 HD13 -0.43 -0.01 0.01 -0.04 0.88 0.41 2wv0A1 SER 179 H 0.12 0.65 0.24 -0.55 8.46 8.93 2wv0A1 SER 179 HA 0.06 0.24 1.06 -0.75 4.49 5.09 2wv0A1 SER 179 HB2 0.05 0.02 -0.06 -0.04 3.95 3.91 2wv0A1 SER 179 HB3 0.05 -0.07 -0.24 -0.04 3.93 3.63 2wv0A1 ARG 180 H 0.15 0.25 0.24 -0.55 8.46 8.55 2wv0A1 ARG 180 HA 0.10 0.15 0.59 -0.75 4.34 4.43 2wv0A1 ARG 180 HB2 0.05 0.03 0.09 -0.04 1.90 2.02 2wv0A1 ARG 180 HB3 0.04 0.12 -0.30 -0.04 1.80 1.62 2wv0A1 ARG 180 HG2 0.08 -0.11 -0.12 -0.04 1.67 1.48 2wv0A1 ARG 180 HG3 -0.02 0.02 -0.30 -0.04 1.67 1.33 2wv0A1 ARG 180 HD2 -0.03 0.02 -0.16 -0.04 3.22 3.01 2wv0A1 ARG 180 HD3 -0.18 0.01 -0.12 -0.04 3.22 2.88 2wv0A1 ALA 181 H 0.10 0.33 0.18 -0.55 8.40 8.47 2wv0A1 ALA 181 HA 0.23 0.29 0.94 -0.75 4.34 5.03 2wv0A1 ALA 181 HB3 0.12 -0.00 -0.12 -0.04 1.41 1.36 2wv0A1 LYS 182 H 0.20 0.51 0.34 -0.55 8.42 8.91 2wv0A1 LYS 182 HA 0.06 0.16 0.91 -0.75 4.32 4.70 2wv0A1 LYS 182 HB2 0.11 0.02 0.14 -0.04 1.87 2.10 2wv0A1 LYS 182 HB3 0.14 -0.06 0.21 -0.04 1.79 2.04 2wv0A1 LYS 182 HG2 0.04 0.01 -0.20 -0.04 1.46 1.28 2wv0A1 LYS 182 HG3 0.03 0.03 0.07 -0.04 1.46 1.56 2wv0A1 LYS 182 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 2wv0A1 LYS 182 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2wv0A1 LYS 182 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 2wv0A1 LYS 182 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 2wv0A1 GLN 183 H 0.01 0.28 0.17 -0.55 8.47 8.38 2wv0A1 GLN 183 HA -0.01 0.39 1.07 -0.75 4.36 5.06 2wv0A1 GLN 183 HB2 0.03 -0.04 -0.21 -0.04 2.15 1.90 2wv0A1 GLN 183 HB3 -0.03 0.01 0.01 -0.04 2.02 1.96 2wv0A1 GLN 183 HG2 -0.15 -0.02 -0.20 -0.04 2.40 1.99 2wv0A1 GLN 183 HG3 -0.03 0.07 -0.04 -0.04 2.39 2.34 2wv0A1 GLN 183 HE21 0.48 0.01 -0.11 -0.04 6.97 7.30 2wv0A1 GLN 183 HE22 -0.44 -0.01 -0.15 -0.04 7.69 7.05 2wv0A1 GLU 184 H -0.04 0.63 0.38 -0.55 8.60 9.02 2wv0A1 GLU 184 HA -0.07 0.16 0.88 -0.75 4.29 4.51 2wv0A1 GLU 184 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 2wv0A1 GLU 184 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2wv0A1 GLU 184 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 2wv0A1 GLU 184 HG3 -0.00 -0.07 -0.34 -0.04 2.34 1.89 2wv0A1 LEU 185 H -0.11 0.21 0.17 -0.55 8.37 8.10 2wv0A1 LEU 185 HA -0.10 0.41 1.16 -0.75 4.35 5.06 2wv0A1 LEU 185 HB2 -0.21 -0.02 0.09 -0.04 1.64 1.46 2wv0A1 LEU 185 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 2wv0A1 LEU 185 HG -0.27 0.04 -0.10 -0.04 1.64 1.28 2wv0A1 LEU 185 HD13 -0.51 -0.04 -0.37 -0.04 0.93 -0.03 2wv0A1 LEU 185 HD23 -0.67 0.00 -0.09 -0.04 0.89 0.09 2wv0A1 GLU 186 H -0.04 0.61 0.38 -0.55 8.60 9.00 2wv0A1 GLU 186 HA -0.02 0.18 0.90 -0.75 4.29 4.60 2wv0A1 GLU 186 HB2 -0.02 -0.04 -0.14 -0.04 2.09 1.85 2wv0A1 GLU 186 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2wv0A1 GLU 186 HG2 -0.00 0.28 0.05 -0.04 2.34 2.63 2wv0A1 GLU 186 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 2wv0A1 PRO 187 HA 0.02 0.24 1.03 -0.51 4.44 5.21 2wv0A1 PRO 187 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2wv0A1 PRO 187 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 2wv0A1 PRO 187 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2wv0A1 PRO 187 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2wv0A1 PRO 187 HD2 -0.01 0.07 0.29 -0.04 3.68 4.00 2wv0A1 PRO 187 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2wv0A1 SER 188 H 0.02 0.55 0.43 -0.55 8.46 8.91 2wv0A1 SER 188 HA 0.01 0.11 0.60 -0.75 4.49 4.46 2wv0A1 SER 188 HB2 0.01 0.06 -0.40 -0.04 3.95 3.59 2wv0A1 SER 188 HB3 0.02 -0.04 -0.18 -0.04 3.93 3.69 2wv0A1 ALA 189 H 0.01 0.17 0.12 -0.55 8.40 8.16 2wv0A1 ALA 189 HA 0.01 0.33 0.65 -0.75 4.34 4.58 2wv0A1 ALA 189 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2wv0A1 ALA 190 H 0.01 0.60 -0.05 -0.55 8.40 8.42 2wv0A1 ALA 190 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 2wv0A1 ALA 190 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 2wv0A1 THR 191 H -0.00 0.11 0.20 -0.55 8.28 8.04 2wv0A1 THR 191 HA -0.00 0.18 0.61 -0.75 4.39 4.43 2wv0A1 THR 191 HB -0.00 -0.02 0.18 -0.04 4.32 4.43 2wv0A1 THR 191 HG23 -0.00 0.06 0.09 -0.04 1.22 1.33 2wv0A1 THR 192 H -0.00 0.20 0.16 -0.55 8.28 8.09 2wv0A1 THR 192 HA -0.00 0.11 0.42 -0.75 4.39 4.15 2wv0A1 THR 192 HB -0.00 -0.05 0.14 -0.04 4.32 4.37 2wv0A1 THR 192 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 2wv0A1 GLU 193 H -0.01 0.06 -0.13 -0.55 8.60 7.98 2wv0A1 GLU 193 HA -0.01 0.16 0.43 -0.75 4.29 4.11 2wv0A1 GLU 193 HB2 -0.02 0.06 -0.08 -0.04 2.09 2.02 2wv0A1 GLU 193 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 2wv0A1 GLU 193 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.23 2wv0A1 GLU 193 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.36 2wv0A1 GLU 194 H -0.01 -0.02 -0.25 -0.55 8.60 7.78 2wv0A1 GLU 194 HA -0.03 0.10 0.44 -0.75 4.29 4.05 2wv0A1 GLU 194 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.07 2wv0A1 GLU 194 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.96 2wv0A1 GLU 194 HG2 -0.02 0.07 0.00 -0.04 2.34 2.35 2wv0A1 GLU 194 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.22 2wv0A1 ALA 195 H -0.01 0.64 -0.21 -0.55 8.40 8.28 2wv0A1 ALA 195 HA -0.00 -0.00 0.24 -0.75 4.34 3.82 2wv0A1 ALA 195 HB3 -0.00 0.06 -0.20 -0.04 1.41 1.24 2wv0A1 ASN 196 H -0.01 0.39 -0.24 -0.55 8.53 8.12 2wv0A1 ASN 196 HA -0.01 0.06 0.32 -0.75 4.76 4.38 2wv0A1 ASN 196 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 2wv0A1 ASN 196 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 2wv0A1 ASN 196 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.89 2wv0A1 ASN 196 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 2wv0A1 ILE 197 H -0.02 0.37 -0.16 -0.55 8.25 7.89 2wv0A1 ILE 197 HA -0.02 0.06 0.53 -0.75 4.18 3.99 2wv0A1 ILE 197 HB -0.03 0.09 0.14 -0.04 1.89 2.05 2wv0A1 ILE 197 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 2wv0A1 ILE 197 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 2wv0A1 ILE 197 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2wv0A1 ILE 197 HD13 -0.03 -0.03 -0.04 -0.04 0.88 0.73 2wv0A1 LEU 198 H -0.02 0.33 -0.28 -0.55 8.37 7.85 2wv0A1 LEU 198 HA -0.03 0.03 0.32 -0.75 4.35 3.92 2wv0A1 LEU 198 HB2 -0.02 0.20 0.01 -0.04 1.64 1.80 2wv0A1 LEU 198 HB3 -0.01 -0.04 -0.17 -0.04 1.64 1.39 2wv0A1 LEU 198 HG -0.02 -0.00 -0.20 -0.04 1.64 1.38 2wv0A1 LEU 198 HD13 -0.07 -0.04 -0.31 -0.04 0.93 0.47 2wv0A1 LEU 198 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.61 2wv0A1 GLY 199 H -0.01 0.38 -0.12 -0.55 8.43 8.14 2wv0A1 GLY 199 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 2wv0A1 GLY 199 HA3 0.00 0.11 0.56 -0.51 4.01 4.18 2wv0A1 ILE 200 H 0.00 0.44 0.14 -0.55 8.25 8.28 2wv0A1 ILE 200 HA 0.01 0.15 0.75 -0.75 4.18 4.34 2wv0A1 ILE 200 HB 0.02 -0.06 0.08 -0.04 1.89 1.88 2wv0A1 ILE 200 HG12 0.00 0.01 -0.06 -0.04 1.49 1.39 2wv0A1 ILE 200 HG13 0.01 0.08 -0.24 -0.04 1.21 1.02 2wv0A1 ILE 200 HG23 0.02 0.02 -0.25 -0.04 0.93 0.68 2wv0A1 ILE 200 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2wv0A1 GLN 201 H 0.01 0.12 0.10 -0.55 8.47 8.15 2wv0A1 GLN 201 HA 0.00 0.09 0.55 -0.75 4.36 4.25 2wv0A1 GLN 201 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2wv0A1 GLN 201 HB3 0.01 0.14 -0.00 -0.04 2.02 2.13 2wv0A1 GLN 201 HG2 0.00 0.00 0.02 -0.04 2.40 2.39 2wv0A1 GLN 201 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2wv0A1 GLN 201 HE21 0.00 -0.00 0.00 -0.04 6.97 6.94 2wv0A1 GLN 201 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2wv0A1 LYS 202 H 0.00 0.11 0.13 -0.55 8.42 8.11 2wv0A1 LYS 202 HA 0.00 0.06 0.43 -0.75 4.32 4.05 2wv0A1 LYS 202 HB2 0.00 -0.01 0.11 -0.04 1.87 1.92 2wv0A1 LYS 202 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2wv0A1 LYS 202 HG2 0.00 0.05 -0.27 -0.04 1.46 1.20 2wv0A1 LYS 202 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 2wv0A1 LYS 202 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 2wv0A1 LYS 202 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2wv0A1 LYS 202 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2wv0A1 LYS 202 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 2wv0A1 GLY 203 H 0.00 0.53 0.22 -0.55 8.43 8.65 2wv0A1 GLY 203 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2wv0A1 GLY 203 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 2wv0A1 ALA 204 H 0.01 0.39 -0.33 -0.55 8.40 7.92 2wv0A1 ALA 204 HA 0.01 0.11 0.48 -0.75 4.34 4.18 2wv0A1 ALA 204 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 2wv0A1 PRO 205 HA 0.03 0.22 0.61 -0.51 4.44 4.79 2wv0A1 PRO 205 HB2 0.04 -0.07 0.08 -0.04 2.28 2.28 2wv0A1 PRO 205 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2wv0A1 PRO 205 HG2 0.02 0.04 0.09 -0.04 2.03 2.15 2wv0A1 PRO 205 HG3 0.02 0.07 0.13 -0.04 2.03 2.21 2wv0A1 PRO 205 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 2wv0A1 PRO 205 HD3 0.02 0.17 0.26 -0.04 3.65 4.06 2wv0A1 VAL 206 H 0.04 0.43 0.38 -0.55 8.24 8.54 2wv0A1 VAL 206 HA 0.07 0.21 0.83 -0.75 4.13 4.49 2wv0A1 VAL 206 HB 0.03 0.02 -0.35 -0.04 2.12 1.78 2wv0A1 VAL 206 HG13 0.03 -0.05 -0.34 -0.04 0.97 0.57 2wv0A1 VAL 206 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 2wv0A1 LEU 207 H 0.12 0.63 0.26 -0.55 8.37 8.83 2wv0A1 LEU 207 HA 0.05 0.21 1.00 -0.75 4.35 4.85 2wv0A1 LEU 207 HB2 0.16 0.08 0.03 -0.04 1.64 1.87 2wv0A1 LEU 207 HB3 0.08 -0.07 -0.08 -0.04 1.64 1.53 2wv0A1 LEU 207 HG 0.09 0.05 -0.07 -0.04 1.64 1.67 2wv0A1 LEU 207 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 2wv0A1 LEU 207 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2wv0A1 LEU 208 H 0.02 0.82 0.37 -0.55 8.37 9.03 2wv0A1 LEU 208 HA 0.04 0.31 0.93 -0.75 4.35 4.88 2wv0A1 LEU 208 HB2 0.01 0.16 0.22 -0.04 1.64 1.98 2wv0A1 LEU 208 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 2wv0A1 LEU 208 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2wv0A1 LEU 208 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 2wv0A1 LEU 208 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 2wv0A1 ILE 209 H 0.05 0.55 0.33 -0.55 8.25 8.63 2wv0A1 ILE 209 HA -0.06 0.36 1.07 -0.75 4.18 4.80 2wv0A1 ILE 209 HB 0.07 -0.10 0.07 -0.04 1.89 1.89 2wv0A1 ILE 209 HG12 -0.12 0.07 -0.29 -0.04 1.49 1.11 2wv0A1 ILE 209 HG13 -0.03 0.01 -0.43 -0.04 1.21 0.72 2wv0A1 ILE 209 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.64 2wv0A1 ILE 209 HD13 -0.50 -0.00 -0.16 -0.04 0.88 0.18 2wv0A1 LYS 210 H -0.05 0.67 0.37 -0.55 8.42 8.87 2wv0A1 LYS 210 HA -0.10 0.32 1.08 -0.75 4.32 4.87 2wv0A1 LYS 210 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 2wv0A1 LYS 210 HB3 -0.02 -0.04 0.21 -0.04 1.79 1.91 2wv0A1 LYS 210 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 2wv0A1 LYS 210 HG3 -0.12 0.03 0.02 -0.04 1.46 1.35 2wv0A1 LYS 210 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 2wv0A1 LYS 210 HD3 0.18 -0.01 -0.06 -0.04 1.68 1.75 2wv0A1 LYS 210 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.97 2wv0A1 LYS 210 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2wv0A1 ARG 211 H -0.19 0.62 0.37 -0.55 8.46 8.71 2wv0A1 ARG 211 HA -0.01 0.42 1.20 -0.75 4.34 5.19 2wv0A1 ARG 211 HB2 0.01 -0.01 -0.20 -0.04 1.90 1.66 2wv0A1 ARG 211 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.69 2wv0A1 ARG 211 HG2 0.03 -0.02 -0.34 -0.04 1.67 1.30 2wv0A1 ARG 211 HG3 0.06 0.10 -0.12 -0.04 1.67 1.67 2wv0A1 ARG 211 HD2 0.14 -0.10 -0.14 -0.04 3.22 3.08 2wv0A1 ARG 211 HD3 0.19 -0.03 -0.18 -0.04 3.22 3.16 2wv0A1 THR 212 H 0.03 0.55 0.33 -0.55 8.28 8.64 2wv0A1 THR 212 HA -0.09 0.34 1.18 -0.75 4.39 5.07 2wv0A1 THR 212 HB 0.11 -0.10 0.24 -0.04 4.32 4.53 2wv0A1 THR 212 HG23 -0.30 0.03 -0.01 -0.04 1.22 0.90 2wv0A1 THR 213 H -0.39 0.49 0.33 -0.55 8.28 8.15 2wv0A1 THR 213 HA -0.04 0.26 1.11 -0.75 4.39 4.97 2wv0A1 THR 213 HB -0.92 -0.08 0.04 -0.04 4.32 3.32 2wv0A1 THR 213 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2wv0A1 TYR 214 H 0.17 0.75 0.44 -0.55 8.29 9.09 2wv0A1 TYR 214 HA 0.06 0.18 0.99 -0.75 4.56 5.04 2wv0A1 TYR 214 HB2 0.04 -0.06 0.01 -0.04 3.06 3.01 2wv0A1 TYR 214 HB3 0.05 0.09 -0.15 -0.04 2.98 2.93 2wv0A1 TYR 214 HD2 0.01 0.06 -0.36 -0.04 7.15 6.82 2wv0A1 TYR 214 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 2wv0A1 LEU 215 H 0.26 0.72 0.27 -0.55 8.37 9.07 2wv0A1 LEU 215 HA 0.11 0.17 0.86 -0.75 4.35 4.74 2wv0A1 LEU 215 HB2 0.14 0.18 0.22 -0.04 1.64 2.15 2wv0A1 LEU 215 HB3 0.07 -0.21 0.08 -0.04 1.64 1.53 2wv0A1 LEU 215 HG -0.03 0.02 -0.03 -0.04 1.64 1.56 2wv0A1 LEU 215 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 2wv0A1 LEU 215 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 2wv0A1 GLN 216 H 0.04 0.70 0.20 -0.55 8.47 8.86 2wv0A1 GLN 216 HA 0.05 0.06 0.34 -0.75 4.36 4.05 2wv0A1 GLN 216 HB2 0.02 0.11 0.09 -0.04 2.15 2.32 2wv0A1 GLN 216 HB3 0.02 -0.02 0.00 -0.04 2.02 1.98 2wv0A1 GLN 216 HG2 0.01 0.00 -0.01 -0.04 2.40 2.37 2wv0A1 GLN 216 HG3 0.02 0.02 0.04 -0.04 2.39 2.42 2wv0A1 GLN 216 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 2wv0A1 GLN 216 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2wv0A1 ASN 217 H 0.04 0.04 -0.28 -0.55 8.53 7.78 2wv0A1 ASN 217 HA 0.03 0.09 0.45 -0.75 4.76 4.59 2wv0A1 ASN 217 HB2 0.06 -0.06 0.02 -0.04 2.88 2.86 2wv0A1 ASN 217 HB3 0.07 -0.13 -0.14 -0.04 2.79 2.55 2wv0A1 ASN 217 HD21 0.02 0.04 0.00 -0.04 7.03 7.06 2wv0A1 ASN 217 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.73 2wv0A1 GLY 218 H 0.10 0.65 -0.36 -0.55 8.43 8.28 2wv0A1 GLY 218 HA2 0.07 0.02 0.22 -0.51 4.01 3.81 2wv0A1 GLY 218 HA3 0.05 0.15 0.68 -0.51 4.01 4.38 2wv0A1 THR 219 H 0.13 -0.06 -0.21 -0.55 8.28 7.59 2wv0A1 THR 219 HA 0.14 0.21 0.67 -0.75 4.39 4.65 2wv0A1 THR 219 HB 0.11 -0.13 0.05 -0.04 4.32 4.31 2wv0A1 THR 219 HG23 0.08 0.08 -0.09 -0.04 1.22 1.25 2wv0A1 ALA 220 H 0.09 0.29 0.18 -0.55 8.40 8.41 2wv0A1 ALA 220 HA -0.49 0.11 0.75 -0.75 4.34 3.96 2wv0A1 ALA 220 HB3 -0.31 0.08 0.14 -0.04 1.41 1.28 2wv0A1 PHE 221 H -0.36 0.43 0.40 -0.55 8.34 8.25 2wv0A1 PHE 221 HA -0.00 0.18 0.96 -0.75 4.62 5.01 2wv0A1 PHE 221 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 2wv0A1 PHE 221 HB3 -0.02 0.02 -0.03 -0.04 3.06 2.99 2wv0A1 PHE 221 HD2 -0.03 -0.01 -0.22 -0.04 7.28 6.98 2wv0A1 PHE 221 HE2 -0.09 -0.04 -0.22 -0.04 7.38 6.99 2wv0A1 PHE 221 HZ -0.97 -0.07 -0.11 -0.04 7.32 6.13 2wv0A1 GLU 222 H -0.55 0.25 0.27 -0.55 8.60 8.02 2wv0A1 GLU 222 HA -0.01 0.43 0.91 -0.75 4.29 4.86 2wv0A1 GLU 222 HB2 -0.17 0.03 -0.29 -0.04 2.09 1.62 2wv0A1 GLU 222 HB3 -0.50 -0.12 0.02 -0.04 1.99 1.35 2wv0A1 GLU 222 HG2 0.00 0.01 -0.31 -0.04 2.34 1.99 2wv0A1 GLU 222 HG3 0.10 0.05 -0.10 -0.04 2.34 2.35 2wv0A1 HIS 223 H 0.11 0.56 0.35 -0.55 8.41 8.89 2wv0A1 HIS 223 HA -0.07 0.33 0.95 -0.75 4.63 5.09 2wv0A1 HIS 223 HB2 -0.08 0.04 0.05 -0.04 3.26 3.23 2wv0A1 HIS 223 HB3 -0.03 -0.07 0.19 -0.04 3.20 3.24 2wv0A1 HIS 223 HD2 -0.09 -0.07 -0.14 -0.04 6.97 6.63 2wv0A1 HIS 223 HE1 -0.03 -0.00 -0.10 -0.04 7.75 7.58 2wv0A1 ALA 224 H -0.32 0.72 0.37 -0.55 8.40 8.63 2wv0A1 ALA 224 HA -0.03 0.29 1.22 -0.75 4.34 5.07 2wv0A1 ALA 224 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 2wv0A1 LYS 225 H -0.02 0.68 0.43 -0.55 8.42 8.95 2wv0A1 LYS 225 HA -0.05 0.31 1.11 -0.75 4.32 4.93 2wv0A1 LYS 225 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2wv0A1 LYS 225 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2wv0A1 LYS 225 HG2 -0.11 0.02 -0.34 -0.04 1.46 0.99 2wv0A1 LYS 225 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 2wv0A1 LYS 225 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2wv0A1 LYS 225 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.65 2wv0A1 LYS 225 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 2wv0A1 LYS 225 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 2wv0A1 SER 226 H 0.02 0.60 0.39 -0.55 8.46 8.91 2wv0A1 SER 226 HA -0.04 0.41 1.20 -0.75 4.49 5.31 2wv0A1 SER 226 HB2 0.26 -0.00 0.04 -0.04 3.95 4.20 2wv0A1 SER 226 HB3 -0.03 0.00 -0.07 -0.04 3.93 3.79 2wv0A1 VAL 227 H -0.07 0.48 0.34 -0.55 8.24 8.44 2wv0A1 VAL 227 HA 0.06 0.25 0.80 -0.75 4.13 4.49 2wv0A1 VAL 227 HB -0.04 -0.09 0.23 -0.04 2.12 2.17 2wv0A1 VAL 227 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 2wv0A1 VAL 227 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2wv0A1 TYR 228 H 0.23 0.79 0.29 -0.55 8.29 9.04 2wv0A1 TYR 228 HA -0.06 0.22 1.10 -0.75 4.56 5.06 2wv0A1 TYR 228 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2wv0A1 TYR 228 HB3 -0.10 0.14 -0.04 -0.04 2.98 2.94 2wv0A1 TYR 228 HD2 -0.48 0.05 -0.19 -0.04 7.15 6.49 2wv0A1 TYR 228 HE2 -0.18 -0.01 -0.14 -0.04 6.85 6.48 2wv0A1 ARG 229 H 0.05 0.64 0.28 -0.55 8.46 8.88 2wv0A1 ARG 229 HA 0.07 0.02 0.51 -0.75 4.34 4.18 2wv0A1 ARG 229 HB2 0.10 0.03 0.17 -0.04 1.90 2.16 2wv0A1 ARG 229 HB3 0.07 -0.13 -0.01 -0.04 1.80 1.70 2wv0A1 ARG 229 HG2 0.02 -0.08 -0.06 -0.04 1.67 1.52 2wv0A1 ARG 229 HG3 0.01 0.04 -0.03 -0.04 1.67 1.64 2wv0A1 ARG 229 HD2 0.02 0.29 -0.01 -0.04 3.22 3.47 2wv0A1 ARG 229 HD3 0.05 -0.00 0.13 -0.04 3.22 3.35 2wv0A1 GLY 230 H 0.08 0.44 0.30 -0.55 8.43 8.70 2wv0A1 GLY 230 HA2 0.12 0.15 0.42 -0.51 4.01 4.19 2wv0A1 GLY 230 HA3 0.07 0.04 0.18 -0.51 4.01 3.80 2wv0A1 ASP 231 H 0.06 0.07 -0.07 -0.55 8.40 7.91 2wv0A1 ASP 231 HA 0.05 0.13 0.47 -0.75 4.63 4.53 2wv0A1 ASP 231 HB2 0.04 0.05 0.07 -0.04 2.71 2.82 2wv0A1 ASP 231 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 2wv0A1 ARG 232 H 0.12 0.06 -0.51 -0.55 8.46 7.58 2wv0A1 ARG 232 HA 0.07 0.25 0.92 -0.75 4.34 4.83 2wv0A1 ARG 232 HB2 0.13 -0.01 -0.03 -0.04 1.90 1.95 2wv0A1 ARG 232 HB3 0.13 -0.00 0.00 -0.04 1.80 1.89 2wv0A1 ARG 232 HG2 0.06 0.04 -0.08 -0.04 1.67 1.65 2wv0A1 ARG 232 HG3 0.06 -0.11 -0.22 -0.04 1.67 1.36 2wv0A1 ARG 232 HD2 0.05 0.03 -0.03 -0.04 3.22 3.22 2wv0A1 ARG 232 HD3 0.08 0.03 0.01 -0.04 3.22 3.30 2wv0A1 TYR 233 H 0.21 0.23 -0.08 -0.55 8.29 8.10 2wv0A1 TYR 233 HA 0.08 0.22 1.06 -0.75 4.56 5.16 2wv0A1 TYR 233 HB2 0.23 -0.04 -0.12 -0.04 3.06 3.09 2wv0A1 TYR 233 HB3 0.17 0.04 -0.00 -0.04 2.98 3.15 2wv0A1 TYR 233 HD2 0.07 0.00 -0.20 -0.04 7.15 6.99 2wv0A1 TYR 233 HE2 -0.03 -0.05 -0.17 -0.04 6.85 6.56 2wv0A1 THR 234 H -0.39 0.27 0.10 -0.55 8.28 7.71 2wv0A1 THR 234 HA -0.09 0.15 0.67 -0.75 4.39 4.36 2wv0A1 THR 234 HB -0.05 -0.01 0.09 -0.04 4.32 4.31 2wv0A1 THR 234 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 2wv0A1 PHE 235 H 0.05 0.14 0.06 -0.55 8.34 8.03 2wv0A1 PHE 235 HA -0.26 0.10 0.60 -0.75 4.62 4.31 2wv0A1 PHE 235 HB2 0.03 -0.03 -0.04 -0.04 3.15 3.07 2wv0A1 PHE 235 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.04 2wv0A1 PHE 235 HD2 0.03 -0.03 -0.19 -0.04 7.28 7.05 2wv0A1 PHE 235 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 2wv0A1 PHE 235 HZ -0.08 0.02 -0.10 -0.04 7.32 7.13 2wv0A1 VAL 236 H -0.62 0.24 0.15 -0.55 8.24 7.47 2wv0A1 VAL 236 HA -0.16 0.15 0.92 -0.75 4.13 4.28 2wv0A1 VAL 236 HB -0.21 0.00 -0.00 -0.04 2.12 1.87 2wv0A1 VAL 236 HG13 -0.17 -0.00 -0.08 -0.04 0.97 0.67 2wv0A1 VAL 236 HG23 -0.16 0.03 -0.31 -0.04 0.95 0.48 2wv0A1 HIS 237 H -0.11 0.24 0.18 -0.55 8.41 8.17 2wv0A1 HIS 237 HA -0.10 0.16 0.57 -0.75 4.63 4.51 2wv0A1 HIS 237 HB2 -0.29 -0.09 -0.38 -0.04 3.26 2.46 2wv0A1 HIS 237 HB3 0.04 -0.04 -0.10 -0.04 3.20 3.05 2wv0A1 HIS 237 HD2 -0.15 0.02 0.09 -0.04 6.97 6.89 2wv0A1 HIS 237 HE1 0.07 -0.01 -0.16 -0.04 7.75 7.60 2wv0A1 TYR 238 H -0.15 0.70 0.33 -0.55 8.29 8.62 2wv0A1 TYR 238 HA 0.02 0.11 0.93 -0.75 4.56 4.86 2wv0A1 TYR 238 HB2 -0.09 0.09 0.07 -0.04 3.06 3.10 2wv0A1 TYR 238 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.90 2wv0A1 TYR 238 HD2 -0.10 0.04 -0.05 -0.04 7.15 7.00 2wv0A1 TYR 238 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 2wv0A1 MET 239 H 0.16 0.25 0.20 -0.55 8.47 8.54 2wv0A1 MET 239 HA 0.14 0.16 0.77 -0.75 4.52 4.84 2wv0A1 MET 239 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 2wv0A1 MET 239 HB3 0.07 0.01 -0.01 -0.04 2.03 2.06 2wv0A1 MET 239 HG2 0.09 0.04 -0.06 -0.04 2.63 2.66 2wv0A1 MET 239 HG3 0.12 0.02 -0.51 -0.04 2.56 2.15 2wv0A1 MET 239 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 2wv0A1 ASP 240 H 0.08 0.22 0.13 -0.55 8.40 8.28 2wv0A1 ASP 240 HA 0.06 0.15 0.96 -0.75 4.63 5.05 2wv0A1 ASP 240 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 2wv0A1 ASP 240 HB3 0.03 0.08 -0.05 -0.04 2.70 2.72 2wv0A1 ARG 241 H 0.03 0.14 0.12 -0.55 8.46 8.19 2wv0A1 ARG 241 HA 0.03 0.06 0.66 -0.75 4.34 4.33 2wv0A1 ARG 241 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2wv0A1 ARG 241 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 2wv0A1 ARG 241 HG2 0.01 -0.02 -0.21 -0.04 1.67 1.41 2wv0A1 ARG 241 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 2wv0A1 ARG 241 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2wv0A1 ARG 241 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2wv0A1 LEU 242 H 0.02 0.14 0.20 -0.55 8.37 8.18 2wv0A1 LEU 242 HA 0.01 0.08 0.71 -0.75 4.35 4.40 2wv0A1 LEU 242 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 2wv0A1 LEU 242 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2wv0A1 LEU 242 HG 0.02 0.06 0.10 -0.04 1.64 1.78 2wv0A1 LEU 242 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 2wv0A1 LEU 242 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2wv0A1 SER 243 H 0.01 0.11 0.06 -0.55 8.46 8.08 2wv0A1 SER 243 HA 0.01 0.19 0.48 -0.75 4.49 4.41