============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 31 1.000 -19.168 4.921 1.783 -99.200 -91.000 TYR 35 0.840 -15.404 6.210 10.471 -99.200 -91.000 HIS 40 0.900 -19.440 -8.089 18.800 -99.200 -91.000 PHE 42 1.000 -23.965 -0.039 17.027 -99.200 -91.000 TYR 46 0.840 -24.115 3.003 23.083 -99.200 -91.000 TYR 61 0.840 -24.077 6.989 16.036 -99.200 -91.000 PHE 64 1.000 -27.673 3.145 6.654 -99.200 -91.000 PHE 66 1.000 -22.970 -4.240 5.165 -99.200 -91.000 HIS 85 0.900 -27.006 11.988 11.377 -99.200 -91.000 HIS 96 0.900 -7.510 -1.208 -2.548 -99.200 -91.000 PHE 97 1.000 -13.819 -3.667 2.153 -99.200 -91.000 PHE 123 1.000 -5.106 -9.636 14.214 -99.200 -91.000 TYR 130 0.840 -18.219 -18.081 3.640 -99.200 -91.000 PHE 146 1.000 -10.224 -15.792 5.821 -99.200 -91.000 TYR 148 0.840 -8.708 -14.433 10.977 -99.200 -91.000 TYR 156 0.840 -6.104 -8.053 18.939 -99.200 -91.000 PHE 170 1.000 -9.234 -10.647 -0.544 -99.200 -91.000 HIS 175 0.900 -10.680 -10.683 15.410 -99.200 -91.000 TYR 184 0.840 -13.776 -18.528 14.277 -99.200 -91.000 HIS 199 0.900 -30.006 4.095 1.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv4A1 ASP 7 HA -0.04 0.03 0.20 -0.75 4.63 4.07 2wv4A1 LEU 8 H -0.08 0.21 0.10 -0.55 8.37 8.05 2wv4A1 LEU 8 HA -0.17 0.10 0.41 -0.75 4.35 3.93 2wv4A1 LEU 8 HB2 -0.20 0.05 0.10 -0.04 1.64 1.55 2wv4A1 LEU 8 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.52 2wv4A1 LEU 8 HG -0.19 -0.03 -0.30 -0.04 1.64 1.09 2wv4A1 LEU 8 HD13 -0.55 0.01 0.01 -0.04 0.93 0.37 2wv4A1 LEU 8 HD23 -0.16 0.03 -0.20 -0.04 0.89 0.52 2wv4A1 GLN 9 H -0.09 0.16 -0.13 -0.55 8.47 7.87 2wv4A1 GLN 9 HA -0.11 0.07 0.28 -0.75 4.36 3.84 2wv4A1 GLN 9 HB2 -0.09 0.00 0.04 -0.04 2.15 2.06 2wv4A1 GLN 9 HB3 -0.07 0.04 -0.03 -0.04 2.02 1.92 2wv4A1 GLN 9 HG2 -0.09 0.02 -0.17 -0.04 2.40 2.12 2wv4A1 GLN 9 HG3 -0.12 -0.00 -0.06 -0.04 2.39 2.17 2wv4A1 GLN 9 HE21 -0.07 0.01 -0.07 -0.04 6.97 6.80 2wv4A1 GLN 9 HE22 -0.08 0.01 -0.10 -0.04 7.69 7.47 2wv4A1 LYS 10 H -0.06 0.16 -0.41 -0.55 8.42 7.56 2wv4A1 LYS 10 HA -0.04 0.05 0.41 -0.75 4.32 3.99 2wv4A1 MET 11 H -0.06 0.53 -0.19 -0.55 8.47 8.21 2wv4A1 MET 11 HA -0.02 0.00 0.40 -0.75 4.52 4.14 2wv4A1 MET 11 HB2 -0.09 0.09 0.25 -0.04 2.15 2.36 2wv4A1 MET 11 HB3 -0.03 -0.02 -0.05 -0.04 2.03 1.88 2wv4A1 MET 11 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 2wv4A1 MET 11 HG3 -0.03 0.07 -0.01 -0.04 2.56 2.54 2wv4A1 MET 11 HE3 -0.11 -0.01 -0.13 -0.04 2.10 1.81 2wv4A1 VAL 12 H -0.07 0.55 -0.18 -0.55 8.24 7.99 2wv4A1 VAL 12 HA -0.02 0.06 0.44 -0.75 4.13 3.85 2wv4A1 VAL 12 HB -0.09 0.09 0.05 -0.04 2.12 2.14 2wv4A1 VAL 12 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 2wv4A1 VAL 12 HG23 -0.10 0.04 -0.06 -0.04 0.95 0.79 2wv4A1 MET 13 H -0.05 0.34 -0.30 -0.55 8.47 7.92 2wv4A1 MET 13 HA -0.03 0.02 0.42 -0.75 4.52 4.16 2wv4A1 MET 13 HB2 -0.03 0.15 0.17 -0.04 2.15 2.41 2wv4A1 MET 13 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 2wv4A1 MET 13 HG2 -0.05 -0.04 -0.01 -0.04 2.63 2.48 2wv4A1 MET 13 HG3 -0.06 0.23 0.04 -0.04 2.56 2.73 2wv4A1 MET 13 HE3 -0.05 0.01 -0.33 -0.04 2.10 1.69 2wv4A1 GLY 14 H -0.01 0.37 -0.23 -0.55 8.43 8.01 2wv4A1 GLY 14 HA2 0.00 0.03 0.38 -0.51 4.01 3.92 2wv4A1 GLY 14 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2wv4A1 ASN 15 H 0.00 0.24 -0.30 -0.55 8.53 7.93 2wv4A1 ASN 15 HA 0.02 0.10 0.68 -0.75 4.76 4.80 2wv4A1 ASN 15 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 2wv4A1 ASN 15 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.89 2wv4A1 ASN 15 HD21 0.01 0.13 -0.05 -0.04 7.03 7.08 2wv4A1 ASN 15 HD22 -0.02 0.25 -0.21 -0.04 7.74 7.72 2wv4A1 THR 16 H 0.01 0.31 -0.28 -0.55 8.28 7.77 2wv4A1 THR 16 HA 0.06 0.20 0.93 -0.75 4.39 4.83 2wv4A1 THR 16 HB -0.00 0.03 0.15 -0.04 4.32 4.46 2wv4A1 THR 16 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 2wv4A1 LYS 17 H 0.08 0.58 0.44 -0.55 8.42 8.96 2wv4A1 LYS 17 HA 0.02 0.19 0.99 -0.75 4.32 4.76 2wv4A1 LYS 17 HB2 -0.03 -0.04 0.02 -0.04 1.87 1.78 2wv4A1 LYS 17 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 2wv4A1 LYS 17 HG2 0.24 0.13 -0.06 -0.04 1.46 1.73 2wv4A1 LYS 17 HG3 0.17 -0.03 -0.08 -0.04 1.46 1.48 2wv4A1 LYS 17 HD2 0.06 -0.07 -0.06 -0.04 1.69 1.58 2wv4A1 LYS 17 HD3 0.06 0.12 -0.57 -0.04 1.68 1.26 2wv4A1 LYS 17 HE2 0.13 -0.01 -0.07 -0.04 2.99 3.00 2wv4A1 LYS 17 HE3 0.17 -0.06 -0.06 -0.04 2.99 3.00 2wv4A1 PRO 18 HA -0.02 0.25 0.84 -0.51 4.44 5.00 2wv4A1 PRO 18 HB2 -0.03 -0.08 0.07 -0.04 2.28 2.20 2wv4A1 PRO 18 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 2wv4A1 PRO 18 HG2 -0.03 -0.17 0.14 -0.04 2.03 1.93 2wv4A1 PRO 18 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 2wv4A1 PRO 18 HD2 -0.01 0.08 0.32 -0.04 3.68 4.03 2wv4A1 PRO 18 HD3 -0.01 0.21 0.15 -0.04 3.65 3.97 2wv4A1 VAL 19 H -0.05 0.38 0.49 -0.55 8.24 8.51 2wv4A1 VAL 19 HA -0.10 0.47 1.07 -0.75 4.13 4.81 2wv4A1 VAL 19 HB -0.11 -0.06 -0.11 -0.04 2.12 1.80 2wv4A1 VAL 19 HG13 -0.19 -0.00 -0.19 -0.04 0.97 0.54 2wv4A1 VAL 19 HG23 -0.11 0.03 -0.37 -0.04 0.95 0.46 2wv4A1 GLU 20 H -0.10 0.47 0.34 -0.55 8.60 8.77 2wv4A1 GLU 20 HA -0.07 0.32 1.12 -0.75 4.29 4.91 2wv4A1 GLU 20 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 2wv4A1 GLU 20 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 2wv4A1 GLU 20 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 2wv4A1 GLU 20 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 2wv4A1 LEU 21 H -0.08 0.59 0.36 -0.55 8.37 8.70 2wv4A1 LEU 21 HA -0.14 0.23 1.05 -0.75 4.35 4.74 2wv4A1 LEU 21 HB2 -0.08 -0.11 0.11 -0.04 1.64 1.52 2wv4A1 LEU 21 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.50 2wv4A1 LEU 21 HG -0.24 -0.02 -0.20 -0.04 1.64 1.14 2wv4A1 LEU 21 HD13 -0.22 0.03 -0.17 -0.04 0.93 0.53 2wv4A1 LEU 21 HD23 -0.67 0.02 -0.17 -0.04 0.89 0.03 2wv4A1 ILE 22 H 0.04 0.71 0.37 -0.55 8.25 8.83 2wv4A1 ILE 22 HA 0.02 0.32 1.05 -0.75 4.18 4.83 2wv4A1 ILE 22 HB 0.05 -0.06 0.10 -0.04 1.89 1.93 2wv4A1 ILE 22 HG12 0.00 0.08 -0.26 -0.04 1.49 1.27 2wv4A1 ILE 22 HG13 0.01 0.01 -0.18 -0.04 1.21 1.01 2wv4A1 ILE 22 HG23 0.02 -0.04 -0.29 -0.04 0.93 0.58 2wv4A1 ILE 22 HD13 -0.00 0.04 -0.35 -0.04 0.88 0.52 2wv4A1 LEU 23 H 0.04 0.92 0.29 -0.55 8.37 9.07 2wv4A1 LEU 23 HA 0.05 0.02 0.95 -0.75 4.35 4.62 2wv4A1 LEU 23 HB2 0.08 0.13 0.05 -0.04 1.64 1.86 2wv4A1 LEU 23 HB3 0.04 0.05 0.16 -0.04 1.64 1.85 2wv4A1 LEU 23 HG 0.02 -0.00 -0.23 -0.04 1.64 1.38 2wv4A1 LEU 23 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.74 2wv4A1 LEU 23 HD23 0.03 0.06 -0.11 -0.04 0.89 0.82 2wv4A1 ASP 24 H 0.02 0.16 0.07 -0.55 8.40 8.10 2wv4A1 ASP 24 HA 0.01 0.04 0.31 -0.75 4.63 4.25 2wv4A1 ASP 24 HB2 0.01 0.19 0.00 -0.04 2.71 2.87 2wv4A1 ASP 24 HB3 0.01 0.03 0.19 -0.04 2.70 2.88 2wv4A1 GLY 25 H 0.02 0.02 -0.24 -0.55 8.43 7.68 2wv4A1 GLY 25 HA2 0.01 -0.01 0.21 -0.51 4.01 3.71 2wv4A1 GLY 25 HA3 0.01 0.13 0.39 -0.51 4.01 4.04 2wv4A1 LYS 26 H 0.02 0.25 -0.60 -0.55 8.42 7.53 2wv4A1 LYS 26 HA 0.01 0.18 0.92 -0.75 4.32 4.67 2wv4A1 LYS 26 HB2 0.01 0.04 -0.07 -0.04 1.87 1.81 2wv4A1 LYS 26 HB3 0.01 0.17 0.07 -0.04 1.79 2.00 2wv4A1 LYS 26 HG2 0.01 0.08 -0.43 -0.04 1.46 1.07 2wv4A1 LYS 26 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2wv4A1 LYS 26 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 2wv4A1 LYS 26 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2wv4A1 LYS 26 HE2 0.01 0.11 -0.08 -0.04 2.99 2.98 2wv4A1 LYS 26 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2wv4A1 THR 27 H 0.00 0.19 0.12 -0.55 8.28 8.04 2wv4A1 THR 27 HA 0.00 0.22 0.70 -0.75 4.39 4.56 2wv4A1 THR 27 HB -0.00 0.00 0.20 -0.04 4.32 4.47 2wv4A1 THR 27 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 2wv4A1 VAL 28 H 0.01 0.52 0.37 -0.55 8.24 8.59 2wv4A1 VAL 28 HA 0.01 0.17 0.78 -0.75 4.13 4.33 2wv4A1 VAL 28 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 2wv4A1 VAL 28 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 2wv4A1 VAL 28 HG23 0.05 0.07 -0.14 -0.04 0.95 0.88 2wv4A1 ALA 29 H -0.02 0.19 0.08 -0.55 8.40 8.10 2wv4A1 ALA 29 HA -0.02 0.07 0.50 -0.75 4.34 4.14 2wv4A1 ALA 29 HB3 -0.06 0.05 -0.06 -0.04 1.41 1.30 2wv4A1 ILE 30 H -0.03 0.21 0.19 -0.55 8.25 8.08 2wv4A1 ILE 30 HA -0.05 0.36 1.14 -0.75 4.18 4.87 2wv4A1 ILE 30 HB -0.00 -0.02 0.08 -0.04 1.89 1.90 2wv4A1 ILE 30 HG12 -0.02 0.09 0.07 -0.04 1.49 1.58 2wv4A1 ILE 30 HG13 -0.02 -0.08 -0.38 -0.04 1.21 0.69 2wv4A1 ILE 30 HG23 0.00 -0.01 -0.00 -0.04 0.93 0.88 2wv4A1 ILE 30 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 2wv4A1 CYS 31 H -0.04 0.60 0.45 -0.55 8.50 8.95 2wv4A1 CYS 31 HA 0.03 0.19 0.50 -0.75 4.58 4.54 2wv4A1 CYS 31 HB2 0.01 0.23 0.24 -0.04 2.97 3.41 2wv4A1 CYS 31 HB3 -0.04 0.02 -0.10 -0.04 2.97 2.81 2wv4A1 CYS 32 H 0.03 0.60 0.25 -0.55 8.50 8.83 2wv4A1 CYS 32 HA -0.01 0.22 1.08 -0.75 4.58 5.12 2wv4A1 CYS 32 HB2 0.05 -0.05 -0.44 -0.04 2.97 2.49 2wv4A1 CYS 32 HB3 0.02 0.09 -0.01 -0.04 2.97 3.02 2wv4A1 ALA 33 H 0.02 0.52 0.31 -0.55 8.40 8.70 2wv4A1 ALA 33 HA 0.06 0.22 0.88 -0.75 4.34 4.74 2wv4A1 ALA 33 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.29 2wv4A1 THR 34 H 0.12 0.51 0.30 -0.55 8.28 8.66 2wv4A1 THR 34 HA 0.09 0.22 1.03 -0.75 4.39 4.98 2wv4A1 THR 34 HB 0.12 -0.12 0.15 -0.04 4.32 4.42 2wv4A1 THR 34 HG23 0.08 0.03 -0.14 -0.04 1.22 1.14 2wv4A1 GLY 35 H 0.04 0.76 0.25 -0.55 8.43 8.93 2wv4A1 GLY 35 HA2 -0.58 0.13 0.63 -0.51 4.01 3.68 2wv4A1 GLY 35 HA3 -0.37 0.04 0.36 -0.51 4.01 3.52 2wv4A1 VAL 36 H -0.32 0.54 0.33 -0.55 8.24 8.24 2wv4A1 VAL 36 HA 0.06 0.24 1.04 -0.75 4.13 4.71 2wv4A1 VAL 36 HB 0.03 -0.12 -0.05 -0.04 2.12 1.93 2wv4A1 VAL 36 HG13 0.06 0.05 -0.21 -0.04 0.97 0.82 2wv4A1 VAL 36 HG23 -0.20 0.03 -0.15 -0.04 0.95 0.60 2wv4A1 PHE 37 H -0.37 0.33 0.18 -0.55 8.34 7.92 2wv4A1 PHE 37 HA -0.05 0.12 0.25 -0.75 4.62 4.18 2wv4A1 PHE 37 HB2 -0.03 -0.01 0.13 -0.04 3.15 3.20 2wv4A1 PHE 37 HB3 -0.04 0.09 -0.09 -0.04 3.06 2.98 2wv4A1 PHE 37 HD2 -0.05 -0.01 -0.34 -0.04 7.28 6.84 2wv4A1 PHE 37 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 2wv4A1 PHE 37 HZ -0.08 0.13 -0.22 -0.04 7.32 7.10 2wv4A1 GLY 38 H 0.17 0.19 0.14 -0.55 8.43 8.38 2wv4A1 GLY 38 HA2 0.08 0.06 0.41 -0.51 4.01 4.06 2wv4A1 GLY 38 HA3 0.16 0.02 0.43 -0.51 4.01 4.12 2wv4A1 THR 39 H -0.03 0.13 0.16 -0.55 8.28 7.98 2wv4A1 THR 39 HA -0.01 0.25 0.80 -0.75 4.39 4.68 2wv4A1 THR 39 HB 0.15 -0.03 0.10 -0.04 4.32 4.50 2wv4A1 THR 39 HG23 0.08 -0.01 -0.33 -0.04 1.22 0.92 2wv4A1 ALA 40 H -0.47 0.68 0.01 -0.55 8.40 8.07 2wv4A1 ALA 40 HA -0.12 0.25 0.91 -0.75 4.34 4.63 2wv4A1 ALA 40 HB3 -0.99 -0.03 0.02 -0.04 1.41 0.36 2wv4A1 TYR 41 H 0.12 0.57 0.26 -0.55 8.29 8.70 2wv4A1 TYR 41 HA -0.05 0.22 0.99 -0.75 4.56 4.97 2wv4A1 TYR 41 HB2 -0.04 -0.00 0.00 -0.04 3.06 2.98 2wv4A1 TYR 41 HB3 -0.02 0.03 -0.21 -0.04 2.98 2.74 2wv4A1 TYR 41 HD2 -0.04 0.08 -0.31 -0.04 7.15 6.84 2wv4A1 TYR 41 HE2 -0.03 0.04 -0.12 -0.04 6.85 6.71 2wv4A1 LEU 42 H 0.11 0.67 0.29 -0.55 8.37 8.89 2wv4A1 LEU 42 HA 0.16 0.33 0.86 -0.75 4.35 4.94 2wv4A1 LEU 42 HB2 0.13 0.00 0.17 -0.04 1.64 1.90 2wv4A1 LEU 42 HB3 0.12 -0.05 0.02 -0.04 1.64 1.69 2wv4A1 LEU 42 HG 0.07 0.02 -0.06 -0.04 1.64 1.63 2wv4A1 LEU 42 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 2wv4A1 LEU 42 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 2wv4A1 VAL 43 H 0.15 0.56 0.39 -0.55 8.24 8.79 2wv4A1 VAL 43 HA 0.05 0.23 0.86 -0.75 4.13 4.52 2wv4A1 VAL 43 HB -0.08 0.07 0.04 -0.04 2.12 2.10 2wv4A1 VAL 43 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.64 2wv4A1 VAL 43 HG23 0.17 -0.00 -0.24 -0.04 0.95 0.83 2wv4A1 PRO 44 HA 0.10 0.26 0.69 -0.51 4.44 4.98 2wv4A1 PRO 44 HB2 -0.42 -0.08 0.03 -0.04 2.28 1.77 2wv4A1 PRO 44 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2wv4A1 PRO 44 HG2 -0.05 0.08 -0.12 -0.04 2.03 1.89 2wv4A1 PRO 44 HG3 0.07 -0.01 -0.21 -0.04 2.03 1.84 2wv4A1 PRO 44 HD2 -0.14 0.08 0.16 -0.04 3.68 3.74 2wv4A1 PRO 44 HD3 -0.01 0.33 0.27 -0.04 3.65 4.20 2wv4A1 ARG 45 H 0.18 0.78 0.36 -0.55 8.46 9.23 2wv4A1 ARG 45 HA 0.34 0.12 0.40 -0.75 4.34 4.44 2wv4A1 ARG 45 HB2 0.20 0.06 -0.12 -0.04 1.90 2.00 2wv4A1 ARG 45 HB3 0.19 -0.04 0.07 -0.04 1.80 1.97 2wv4A1 ARG 45 HG2 0.19 -0.04 -0.10 -0.04 1.67 1.68 2wv4A1 ARG 45 HG3 0.20 -0.01 -0.05 -0.04 1.67 1.77 2wv4A1 ARG 45 HD2 0.10 -0.06 -0.06 -0.04 3.22 3.15 2wv4A1 ARG 45 HD3 0.15 0.17 -0.04 -0.04 3.22 3.47 2wv4A1 HIS 46 H 0.31 0.13 -0.04 -0.55 8.41 8.28 2wv4A1 HIS 46 HA 0.08 0.10 0.32 -0.75 4.63 4.37 2wv4A1 HIS 46 HB2 0.02 0.02 0.10 -0.04 3.26 3.37 2wv4A1 HIS 46 HB3 0.03 0.01 0.09 -0.04 3.20 3.28 2wv4A1 HIS 46 HD2 -0.01 0.00 -0.10 -0.04 6.97 6.82 2wv4A1 HIS 46 HE1 0.01 0.03 0.10 -0.04 7.75 7.84 2wv4A1 LEU 47 H -0.28 0.22 -1.16 -0.55 8.37 6.60 2wv4A1 LEU 47 HA -0.33 0.03 0.34 -0.75 4.35 3.63 2wv4A1 LEU 47 HB2 -0.44 -0.06 -0.01 -0.04 1.64 1.09 2wv4A1 LEU 47 HB3 -0.65 0.26 0.02 -0.04 1.64 1.23 2wv4A1 LEU 47 HG -0.69 -0.01 -0.41 -0.04 1.64 0.48 2wv4A1 LEU 47 HD13 -0.31 -0.02 -0.15 -0.04 0.93 0.42 2wv4A1 LEU 47 HD23 -0.69 0.00 -0.17 -0.04 0.89 -0.00 2wv4A1 PHE 48 H -0.03 0.46 -0.13 -0.55 8.34 8.09 2wv4A1 PHE 48 HA 0.13 0.11 0.42 -0.75 4.62 4.52 2wv4A1 PHE 48 HB2 0.06 0.07 0.01 -0.04 3.15 3.25 2wv4A1 PHE 48 HB3 0.12 -0.01 0.08 -0.04 3.06 3.22 2wv4A1 PHE 48 HD2 0.11 0.09 0.01 -0.04 7.28 7.45 2wv4A1 PHE 48 HE2 -0.00 -0.02 -0.18 -0.04 7.38 7.14 2wv4A1 PHE 48 HZ -0.10 -0.00 -0.19 -0.04 7.32 6.99 2wv4A1 ALA 49 H 0.10 0.25 -0.71 -0.55 8.40 7.49 2wv4A1 ALA 49 HA 0.12 0.06 0.44 -0.75 4.34 4.21 2wv4A1 ALA 49 HB3 0.10 0.01 0.04 -0.04 1.41 1.51 2wv4A1 GLU 50 H 0.09 0.26 -0.47 -0.55 8.60 7.94 2wv4A1 GLU 50 HA 0.08 0.04 0.53 -0.75 4.29 4.18 2wv4A1 GLU 50 HB2 0.05 0.11 -0.02 -0.04 2.09 2.19 2wv4A1 GLU 50 HB3 0.07 -0.02 -0.08 -0.04 1.99 1.92 2wv4A1 GLU 50 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 2wv4A1 GLU 50 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 2wv4A1 LYS 51 H 0.08 0.11 0.12 -0.55 8.42 8.18 2wv4A1 LYS 51 HA 0.01 0.16 0.73 -0.75 4.32 4.47 2wv4A1 LYS 51 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2wv4A1 LYS 51 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 2wv4A1 LYS 51 HG2 -0.01 -0.03 -0.22 -0.04 1.46 1.15 2wv4A1 LYS 51 HG3 -0.04 0.04 0.03 -0.04 1.46 1.45 2wv4A1 LYS 51 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2wv4A1 LYS 51 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2wv4A1 LYS 51 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2wv4A1 LYS 51 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 2wv4A1 TYR 52 H -0.31 0.36 0.22 -0.55 8.29 8.01 2wv4A1 TYR 52 HA 0.01 0.07 0.55 -0.75 4.56 4.44 2wv4A1 TYR 52 HB2 0.01 -0.05 0.07 -0.04 3.06 3.04 2wv4A1 TYR 52 HB3 -0.00 0.04 -0.37 -0.04 2.98 2.61 2wv4A1 TYR 52 HD2 0.03 -0.01 -0.40 -0.04 7.15 6.73 2wv4A1 TYR 52 HE2 0.15 0.03 -0.14 -0.04 6.85 6.85 2wv4A1 ASP 53 H 0.17 0.45 0.45 -0.55 8.40 8.93 2wv4A1 ASP 53 HA -0.09 0.18 0.87 -0.75 4.63 4.84 2wv4A1 ASP 53 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 2wv4A1 ASP 53 HB3 -0.03 0.07 0.05 -0.04 2.70 2.74 2wv4A1 LYS 54 H 0.25 0.20 0.38 -0.55 8.42 8.69 2wv4A1 LYS 54 HA 0.16 0.33 0.93 -0.75 4.32 4.99 2wv4A1 LYS 54 HB2 0.07 -0.11 0.07 -0.04 1.87 1.86 2wv4A1 LYS 54 HB3 0.06 0.02 -0.02 -0.04 1.79 1.80 2wv4A1 LYS 54 HG2 0.06 0.04 -0.03 -0.04 1.46 1.49 2wv4A1 LYS 54 HG3 0.06 0.10 -0.39 -0.04 1.46 1.19 2wv4A1 LYS 54 HD2 0.03 0.02 -0.08 -0.04 1.69 1.63 2wv4A1 LYS 54 HD3 0.04 -0.11 -0.10 -0.04 1.68 1.47 2wv4A1 LYS 54 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.87 2wv4A1 LYS 54 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 2wv4A1 ILE 55 H 0.12 0.84 0.36 -0.55 8.25 9.02 2wv4A1 ILE 55 HA -0.09 0.23 1.10 -0.75 4.18 4.67 2wv4A1 ILE 55 HB -0.19 -0.02 -0.14 -0.04 1.89 1.49 2wv4A1 ILE 55 HG12 -0.22 0.06 -0.11 -0.04 1.49 1.18 2wv4A1 ILE 55 HG13 -0.29 -0.01 -0.20 -0.04 1.21 0.67 2wv4A1 ILE 55 HG23 0.17 0.01 -0.16 -0.04 0.93 0.91 2wv4A1 ILE 55 HD13 -0.20 -0.00 -0.54 -0.04 0.88 0.10 2wv4A1 MET 56 H -0.09 0.63 0.32 -0.55 8.47 8.79 2wv4A1 MET 56 HA -0.04 0.46 0.99 -0.75 4.52 5.17 2wv4A1 MET 56 HB2 -0.05 -0.14 0.15 -0.04 2.15 2.07 2wv4A1 MET 56 HB3 -0.04 -0.01 -0.21 -0.04 2.03 1.72 2wv4A1 MET 56 HG2 -0.01 -0.09 -0.30 -0.04 2.63 2.19 2wv4A1 MET 56 HG3 -0.02 -0.04 -0.15 -0.04 2.56 2.31 2wv4A1 MET 56 HE3 -0.01 -0.01 -0.14 -0.04 2.10 1.90 2wv4A1 LEU 57 H -0.08 0.73 0.14 -0.55 8.37 8.61 2wv4A1 LEU 57 HA -0.14 0.29 0.96 -0.75 4.35 4.71 2wv4A1 ASP 58 H -0.07 0.63 0.12 -0.55 8.40 8.54 2wv4A1 ASP 58 HA -0.03 -0.01 0.40 -0.75 4.63 4.24 2wv4A1 GLY 59 H -0.03 0.07 -0.13 -0.55 8.43 7.79 2wv4A1 GLY 59 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2wv4A1 GLY 59 HA3 -0.01 0.07 0.24 -0.51 4.01 3.81 2wv4A1 ARG 60 H -0.03 0.78 -0.58 -0.55 8.46 8.08 2wv4A1 ARG 60 HA -0.00 0.01 0.61 -0.75 4.34 4.20 2wv4A1 ARG 60 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.01 2wv4A1 ARG 60 HB3 -0.03 0.20 0.19 -0.04 1.80 2.11 2wv4A1 ARG 60 HG2 0.00 0.02 -0.31 -0.04 1.67 1.34 2wv4A1 ARG 60 HG3 0.01 -0.06 0.07 -0.04 1.67 1.66 2wv4A1 ARG 60 HD2 0.02 -0.05 0.06 -0.04 3.22 3.21 2wv4A1 ARG 60 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 2wv4A1 ALA 61 H 0.01 0.13 0.22 -0.55 8.40 8.21 2wv4A1 ALA 61 HA 0.01 0.19 0.77 -0.75 4.34 4.55 2wv4A1 ALA 61 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2wv4A1 MET 62 H 0.05 0.36 0.32 -0.55 8.47 8.66 2wv4A1 MET 62 HA 0.07 0.11 0.78 -0.75 4.52 4.73 2wv4A1 MET 62 HB2 0.21 0.00 -0.06 -0.04 2.15 2.26 2wv4A1 MET 62 HB3 0.19 -0.06 0.14 -0.04 2.03 2.25 2wv4A1 MET 62 HG2 0.06 0.11 -0.18 -0.04 2.63 2.58 2wv4A1 MET 62 HG3 0.03 -0.02 -0.68 -0.04 2.56 1.85 2wv4A1 MET 62 HE3 -0.13 0.01 -0.18 -0.04 2.10 1.76 2wv4A1 THR 63 H 0.07 0.17 0.26 -0.55 8.28 8.23 2wv4A1 THR 63 HA 0.14 0.27 0.91 -0.75 4.39 4.96 2wv4A1 THR 63 HB 0.02 0.03 0.21 -0.04 4.32 4.53 2wv4A1 THR 63 HG23 0.04 0.06 -0.03 -0.04 1.22 1.25 2wv4A1 ASP 64 H 0.02 0.23 0.13 -0.55 8.40 8.24 2wv4A1 ASP 64 HA -0.54 0.11 0.29 -0.75 4.63 3.74 2wv4A1 ASP 64 HB2 -0.06 -0.01 0.09 -0.04 2.71 2.69 2wv4A1 ASP 64 HB3 -0.10 0.06 0.15 -0.04 2.70 2.77 2wv4A1 SER 65 H -0.14 -0.06 -0.73 -0.55 8.46 6.98 2wv4A1 SER 65 HA -0.11 0.25 0.79 -0.75 4.49 4.66 2wv4A1 SER 65 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 2wv4A1 SER 65 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 2wv4A1 ASP 66 H -0.32 0.50 -0.01 -0.55 8.40 8.03 2wv4A1 ASP 66 HA 0.06 0.16 0.78 -0.75 4.63 4.88 2wv4A1 ASP 66 HB2 0.13 0.07 0.11 -0.04 2.71 2.98 2wv4A1 ASP 66 HB3 0.07 0.01 0.25 -0.04 2.70 2.99 2wv4A1 TYR 67 H -0.65 0.32 -0.35 -0.55 8.29 7.07 2wv4A1 TYR 67 HA -0.71 0.07 0.53 -0.75 4.56 3.69 2wv4A1 TYR 67 HB2 -0.08 0.07 -0.16 -0.04 3.06 2.84 2wv4A1 TYR 67 HB3 -0.13 0.08 -0.12 -0.04 2.98 2.77 2wv4A1 TYR 67 HD2 -0.05 0.03 -0.52 -0.04 7.15 6.57 2wv4A1 TYR 67 HE2 0.06 -0.04 -0.28 -0.04 6.85 6.55 2wv4A1 ARG 68 H 0.11 0.54 0.29 -0.55 8.46 8.85 2wv4A1 ARG 68 HA -0.07 0.17 0.86 -0.75 4.34 4.55 2wv4A1 ARG 68 HB2 0.12 -0.02 0.03 -0.04 1.90 1.98 2wv4A1 ARG 68 HB3 -0.30 0.00 0.05 -0.04 1.80 1.51 2wv4A1 VAL 69 H -0.26 0.23 0.15 -0.55 8.24 7.81 2wv4A1 VAL 69 HA -0.01 0.30 1.16 -0.75 4.13 4.82 2wv4A1 VAL 69 HB -0.34 -0.03 0.07 -0.04 2.12 1.79 2wv4A1 VAL 69 HG13 -0.25 -0.01 -0.30 -0.04 0.97 0.37 2wv4A1 VAL 69 HG23 -0.24 -0.00 -0.24 -0.04 0.95 0.42 2wv4A1 PHE 70 H 0.20 0.81 0.33 -0.55 8.34 9.13 2wv4A1 PHE 70 HA -0.11 0.13 0.97 -0.75 4.62 4.86 2wv4A1 PHE 70 HB2 -0.18 -0.04 0.15 -0.04 3.15 3.04 2wv4A1 PHE 70 HB3 -0.27 0.06 0.06 -0.04 3.06 2.87 2wv4A1 PHE 70 HD2 -0.12 0.06 -0.03 -0.04 7.28 7.14 2wv4A1 PHE 70 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 2wv4A1 PHE 70 HZ 0.07 0.04 -0.08 -0.04 7.32 7.31 2wv4A1 GLU 71 H -0.04 0.14 0.17 -0.55 8.60 8.32 2wv4A1 GLU 71 HA 0.09 0.16 0.77 -0.75 4.29 4.55 2wv4A1 PHE 72 H 0.27 0.27 0.23 -0.55 8.34 8.55 2wv4A1 PHE 72 HA 0.06 0.18 0.98 -0.75 4.62 5.09 2wv4A1 PHE 72 HB2 0.08 0.03 0.22 -0.04 3.15 3.43 2wv4A1 PHE 72 HB3 0.07 -0.01 -0.01 -0.04 3.06 3.06 2wv4A1 PHE 72 HD2 0.06 0.15 0.03 -0.04 7.28 7.48 2wv4A1 PHE 72 HE2 0.04 -0.07 -0.26 -0.04 7.38 7.06 2wv4A1 PHE 72 HZ 0.01 -0.01 -0.19 -0.04 7.32 7.09 2wv4A1 GLU 73 H 0.11 0.20 0.14 -0.55 8.60 8.50 2wv4A1 GLU 73 HA 0.10 0.27 0.84 -0.75 4.29 4.74 2wv4A1 ILE 74 H 0.10 0.85 0.36 -0.55 8.25 9.01 2wv4A1 ILE 74 HA 0.10 0.20 1.08 -0.75 4.18 4.80 2wv4A1 ILE 74 HB 0.11 0.00 -0.01 -0.04 1.89 1.95 2wv4A1 ILE 74 HG12 0.10 0.10 -0.09 -0.04 1.49 1.56 2wv4A1 ILE 74 HG13 0.09 -0.09 -0.23 -0.04 1.21 0.94 2wv4A1 ILE 74 HG23 0.13 0.02 -0.25 -0.04 0.93 0.80 2wv4A1 ILE 74 HD13 0.11 -0.02 -0.28 -0.04 0.88 0.65 2wv4A1 LYS 75 H 0.07 0.14 0.14 -0.55 8.42 8.21 2wv4A1 LYS 75 HA 0.05 0.47 0.60 -0.75 4.32 4.69 2wv4A1 VAL 76 H 0.05 0.57 0.17 -0.55 8.24 8.49 2wv4A1 VAL 76 HA 0.08 0.10 0.80 -0.75 4.13 4.36 2wv4A1 VAL 76 HB 0.05 0.01 -0.01 -0.04 2.12 2.14 2wv4A1 VAL 76 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2wv4A1 VAL 76 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2wv4A1 LYS 77 H 0.08 0.25 0.10 -0.55 8.42 8.29 2wv4A1 LYS 77 HA 0.05 0.04 0.30 -0.75 4.32 3.96 2wv4A1 GLY 78 H 0.04 0.07 -0.70 -0.55 8.43 7.30 2wv4A1 GLY 78 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 2wv4A1 GLY 78 HA3 0.03 0.21 0.82 -0.51 4.01 4.55 2wv4A1 GLN 79 H 0.03 0.29 -0.25 -0.55 8.47 7.99 2wv4A1 GLN 79 HA 0.03 0.11 0.41 -0.75 4.36 4.15 2wv4A1 GLN 79 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2wv4A1 GLN 79 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2wv4A1 GLN 79 HG2 0.02 0.00 0.00 -0.04 2.40 2.39 2wv4A1 GLN 79 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 2wv4A1 GLN 79 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 2wv4A1 GLN 79 HE22 0.02 -0.09 -0.01 -0.04 7.69 7.57 2wv4A1 ASP 80 H 0.03 0.19 0.12 -0.55 8.40 8.19 2wv4A1 ASP 80 HA 0.05 0.30 0.99 -0.75 4.63 5.21 2wv4A1 MET 81 H 0.06 0.70 0.33 -0.55 8.47 9.02 2wv4A1 MET 81 HA 0.04 0.22 0.98 -0.75 4.52 5.00 2wv4A1 MET 81 HB2 0.05 -0.01 0.04 -0.04 2.15 2.20 2wv4A1 MET 81 HB3 0.04 0.05 0.04 -0.04 2.03 2.12 2wv4A1 MET 81 HG2 0.03 0.06 -0.02 -0.04 2.63 2.66 2wv4A1 MET 81 HG3 0.03 -0.05 -0.19 -0.04 2.56 2.31 2wv4A1 MET 81 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 2wv4A1 LEU 82 H 0.05 0.15 0.17 -0.55 8.37 8.20 2wv4A1 LEU 82 HA 0.09 0.27 1.06 -0.75 4.35 5.02 2wv4A1 LEU 82 HB2 0.05 -0.05 0.16 -0.04 1.64 1.77 2wv4A1 LEU 82 HB3 0.08 0.07 0.01 -0.04 1.64 1.76 2wv4A1 LEU 82 HG 0.07 0.00 -0.03 -0.04 1.64 1.65 2wv4A1 LEU 82 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 2wv4A1 LEU 82 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 2wv4A1 SER 83 H 0.15 0.70 0.42 -0.55 8.46 9.19 2wv4A1 SER 83 HA 0.09 0.10 0.56 -0.75 4.49 4.49 2wv4A1 SER 83 HB2 0.13 0.02 0.11 -0.04 3.95 4.17 2wv4A1 SER 83 HB3 0.22 0.05 0.26 -0.04 3.93 4.42 2wv4A1 ASP 84 H 0.09 0.20 0.21 -0.55 8.40 8.35 2wv4A1 ASP 84 HA 0.14 0.13 0.60 -0.75 4.63 4.75 2wv4A1 ASP 84 HB2 0.06 0.08 0.13 -0.04 2.71 2.95 2wv4A1 ASP 84 HB3 0.08 0.03 0.10 -0.04 2.70 2.86 2wv4A1 ALA 85 H 0.13 0.07 -0.39 -0.55 8.40 7.66 2wv4A1 ALA 85 HA 0.14 0.23 0.84 -0.75 4.34 4.79 2wv4A1 ALA 85 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 2wv4A1 ALA 86 H 0.20 0.67 0.31 -0.55 8.40 9.03 2wv4A1 ALA 86 HA 0.40 0.20 0.97 -0.75 4.34 5.16 2wv4A1 ALA 86 HB3 0.22 0.01 -0.14 -0.04 1.41 1.45 2wv4A1 LEU 87 H 0.23 0.72 0.28 -0.55 8.37 9.06 2wv4A1 LEU 87 HA 0.20 0.28 0.94 -0.75 4.35 5.02 2wv4A1 LEU 87 HB2 0.35 -0.03 -0.06 -0.04 1.64 1.86 2wv4A1 LEU 87 HB3 0.14 -0.05 0.14 -0.04 1.64 1.83 2wv4A1 LEU 87 HG 0.04 0.01 -0.25 -0.04 1.64 1.40 2wv4A1 LEU 87 HD13 0.05 0.01 -0.29 -0.04 0.93 0.66 2wv4A1 LEU 87 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2wv4A1 MET 88 H 0.15 0.99 0.34 -0.55 8.47 9.40 2wv4A1 MET 88 HA 0.12 0.21 1.00 -0.75 4.52 5.09 2wv4A1 MET 88 HB2 0.10 -0.04 -0.08 -0.04 2.15 2.09 2wv4A1 MET 88 HB3 0.06 0.03 0.11 -0.04 2.03 2.18 2wv4A1 MET 88 HG2 -0.12 -0.01 -0.36 -0.04 2.63 2.10 2wv4A1 MET 88 HG3 -0.21 0.04 -0.20 -0.04 2.56 2.14 2wv4A1 MET 88 HE3 -0.35 0.00 -0.17 -0.04 2.10 1.53 2wv4A1 VAL 89 H 0.20 0.61 0.27 -0.55 8.24 8.77 2wv4A1 VAL 89 HA 0.10 0.30 1.14 -0.75 4.13 4.92 2wv4A1 VAL 89 HB 0.30 -0.05 0.09 -0.04 2.12 2.42 2wv4A1 VAL 89 HG13 0.10 0.02 -0.21 -0.04 0.97 0.83 2wv4A1 VAL 89 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 2wv4A1 LEU 90 H 0.13 0.57 0.25 -0.55 8.37 8.77 2wv4A1 LEU 90 HA 0.07 0.13 0.71 -0.75 4.35 4.51 2wv4A1 LEU 90 HB2 0.11 -0.04 0.01 -0.04 1.64 1.68 2wv4A1 LEU 90 HB3 0.08 0.06 0.12 -0.04 1.64 1.86 2wv4A1 LEU 90 HG 0.14 0.15 0.08 -0.04 1.64 1.98 2wv4A1 LEU 90 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2wv4A1 LEU 90 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 2wv4A1 HIS 91 H -0.14 0.42 0.18 -0.55 8.41 8.33 2wv4A1 HIS 91 HA 0.09 0.02 0.33 -0.75 4.63 4.31 2wv4A1 HIS 91 HB2 0.06 -0.01 0.10 -0.04 3.26 3.37 2wv4A1 HIS 91 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 2wv4A1 HIS 91 HD2 0.09 0.01 -0.08 -0.04 6.97 6.94 2wv4A1 HIS 91 HE1 -0.04 0.06 -0.07 -0.04 7.75 7.66 2wv4A1 ARG 92 H 0.14 0.20 -0.14 -0.55 8.46 8.11 2wv4A1 ARG 92 HA 0.10 0.17 0.74 -0.75 4.34 4.59 2wv4A1 GLY 93 H 0.07 0.23 0.13 -0.55 8.43 8.31 2wv4A1 GLY 93 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 2wv4A1 GLY 93 HA3 0.08 0.19 0.56 -0.51 4.01 4.33 2wv4A1 ASN 94 H 0.06 0.11 0.14 -0.55 8.53 8.30 2wv4A1 ASN 94 HA 0.04 -0.02 0.51 -0.75 4.76 4.54 2wv4A1 ASN 94 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 2wv4A1 ASN 94 HB3 0.04 0.11 0.05 -0.04 2.79 2.95 2wv4A1 ASN 94 HD21 0.03 -0.02 0.04 -0.04 7.03 7.03 2wv4A1 ASN 94 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 2wv4A1 LYS 95 H 0.04 0.00 0.17 -0.55 8.42 8.08 2wv4A1 LYS 95 HA 0.02 0.32 0.46 -0.75 4.32 4.37 2wv4A1 VAL 96 H -0.03 0.34 0.17 -0.55 8.24 8.17 2wv4A1 VAL 96 HA -0.00 0.21 0.82 -0.75 4.13 4.40 2wv4A1 VAL 96 HB -0.07 -0.01 -0.00 -0.04 2.12 2.00 2wv4A1 VAL 96 HG13 -0.13 0.05 -0.13 -0.04 0.97 0.71 2wv4A1 VAL 96 HG23 -0.19 0.03 -0.42 -0.04 0.95 0.32 2wv4A1 ARG 97 H 0.01 0.18 0.01 -0.55 8.46 8.11 2wv4A1 ARG 97 HA 0.03 0.01 0.42 -0.75 4.34 4.04 2wv4A1 ASP 98 H 0.06 0.10 0.20 -0.55 8.40 8.20 2wv4A1 ASP 98 HA 0.12 0.21 0.58 -0.75 4.63 4.79 2wv4A1 ASP 98 HB2 0.07 -0.01 0.23 -0.04 2.71 2.95 2wv4A1 ASP 98 HB3 0.05 -0.01 0.24 -0.04 2.70 2.94 2wv4A1 ILE 99 H 0.14 0.69 0.34 -0.55 8.25 8.87 2wv4A1 ILE 99 HA 0.22 0.19 0.98 -0.75 4.18 4.81 2wv4A1 ILE 99 HB 0.28 -0.10 0.14 -0.04 1.89 2.18 2wv4A1 ILE 99 HG12 0.15 0.17 0.15 -0.04 1.49 1.92 2wv4A1 ILE 99 HG13 0.38 -0.10 -0.17 -0.04 1.21 1.29 2wv4A1 ILE 99 HG23 0.11 0.07 -0.25 -0.04 0.93 0.83 2wv4A1 ILE 99 HD13 0.13 0.01 -0.02 -0.04 0.88 0.96 2wv4A1 THR 100 H 0.10 0.18 0.02 -0.55 8.28 8.03 2wv4A1 THR 100 HA 0.01 0.11 0.38 -0.75 4.39 4.14 2wv4A1 THR 100 HB -0.08 0.01 -0.05 -0.04 4.32 4.16 2wv4A1 THR 100 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 2wv4A1 LYS 101 H -0.01 0.12 -0.22 -0.55 8.42 7.75 2wv4A1 LYS 101 HA -0.01 0.06 0.36 -0.75 4.32 3.96 2wv4A1 LYS 101 HB2 -0.14 0.03 0.10 -0.04 1.87 1.82 2wv4A1 LYS 101 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.71 2wv4A1 LYS 101 HG2 -0.18 -0.03 -0.06 -0.04 1.46 1.16 2wv4A1 LYS 101 HG3 -0.75 0.07 -0.23 -0.04 1.46 0.51 2wv4A1 LYS 101 HD2 -0.20 0.00 -0.04 -0.04 1.69 1.41 2wv4A1 LYS 101 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 2wv4A1 LYS 101 HE2 -0.17 0.01 -0.04 -0.04 2.99 2.74 2wv4A1 LYS 101 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2wv4A1 HIS 102 H 0.21 0.36 -0.67 -0.55 8.41 7.76 2wv4A1 HIS 102 HA 0.09 0.16 0.73 -0.75 4.63 4.86 2wv4A1 HIS 102 HB2 0.09 0.21 0.11 -0.04 3.26 3.63 2wv4A1 HIS 102 HB3 0.00 -0.12 0.21 -0.04 3.20 3.25 2wv4A1 HIS 102 HD2 0.07 0.03 0.03 -0.04 6.97 7.05 2wv4A1 HIS 102 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2wv4A1 PHE 103 H 0.39 0.36 -0.30 -0.55 8.34 8.24 2wv4A1 PHE 103 HA 0.19 0.31 0.88 -0.75 4.62 5.25 2wv4A1 PHE 103 HB2 0.05 0.05 0.13 -0.04 3.15 3.34 2wv4A1 PHE 103 HB3 0.06 0.01 0.18 -0.04 3.06 3.28 2wv4A1 PHE 103 HD2 0.06 0.12 -0.05 -0.04 7.28 7.37 2wv4A1 PHE 103 HE2 0.04 -0.02 -0.19 -0.04 7.38 7.18 2wv4A1 PHE 103 HZ 0.03 0.01 -0.16 -0.04 7.32 7.16 2wv4A1 ARG 104 H 0.25 0.35 0.28 -0.55 8.46 8.79 2wv4A1 ARG 104 HA 0.01 0.21 0.82 -0.75 4.34 4.61 2wv4A1 ARG 104 HB2 -0.08 0.07 0.01 -0.04 1.90 1.85 2wv4A1 ARG 104 HB3 -0.16 -0.19 0.19 -0.04 1.80 1.60 2wv4A1 ARG 104 HG2 -0.17 0.02 -0.54 -0.04 1.67 0.94 2wv4A1 ARG 104 HG3 -1.00 -0.02 -0.12 -0.04 1.67 0.48 2wv4A1 ARG 104 HD2 -0.23 -0.08 0.02 -0.04 3.22 2.89 2wv4A1 ARG 104 HD3 -0.10 0.16 0.09 -0.04 3.22 3.32 2wv4A1 ASP 105 H -0.05 0.17 0.21 -0.55 8.40 8.19 2wv4A1 ASP 105 HA 0.02 0.08 1.02 -0.75 4.63 5.00 2wv4A1 ASP 105 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 2wv4A1 ASP 105 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 2wv4A1 THR 106 H -0.08 0.11 0.12 -0.55 8.28 7.89 2wv4A1 THR 106 HA -0.09 0.18 0.79 -0.75 4.39 4.51 2wv4A1 THR 106 HB -0.09 0.03 0.10 -0.04 4.32 4.32 2wv4A1 THR 106 HG23 -0.06 -0.02 -0.20 -0.04 1.22 0.91 2wv4A1 ALA 107 H -0.15 0.12 0.10 -0.55 8.40 7.93 2wv4A1 ALA 107 HA -0.06 0.00 0.40 -0.75 4.34 3.93 2wv4A1 ALA 107 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 2wv4A1 ARG 108 H -0.03 -0.05 0.20 -0.55 8.46 8.03 2wv4A1 ARG 108 HA -0.11 0.21 0.91 -0.75 4.34 4.60 2wv4A1 ARG 108 HB2 -0.58 0.00 -0.01 -0.04 1.90 1.27 2wv4A1 ARG 108 HB3 -0.30 -0.04 0.03 -0.04 1.80 1.45 2wv4A1 ARG 108 HG2 -0.30 0.21 -0.45 -0.04 1.67 1.08 2wv4A1 ARG 108 HG3 -0.90 -0.01 -0.08 -0.04 1.67 0.64 2wv4A1 ARG 108 HD2 -0.28 -0.08 -0.05 -0.04 3.22 2.78 2wv4A1 ARG 108 HD3 -0.31 -0.01 -0.04 -0.04 3.22 2.81 2wv4A1 MET 109 H 0.07 -0.11 0.12 -0.55 8.47 8.00 2wv4A1 MET 109 HA 0.07 0.21 0.68 -0.75 4.52 4.74 2wv4A1 MET 109 HB2 0.06 0.05 -0.09 -0.04 2.15 2.13 2wv4A1 MET 109 HB3 0.08 0.10 0.13 -0.04 2.03 2.30 2wv4A1 MET 109 HG2 -0.34 0.01 -0.06 -0.04 2.63 2.20 2wv4A1 MET 109 HG3 0.16 -0.07 0.03 -0.04 2.56 2.64 2wv4A1 MET 109 HE3 -0.08 0.00 0.07 -0.04 2.10 2.05 2wv4A1 LYS 110 H 0.06 0.14 0.22 -0.55 8.42 8.28 2wv4A1 LYS 110 HA 0.06 0.07 0.61 -0.75 4.32 4.31 2wv4A1 LYS 110 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 2wv4A1 LYS 110 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 2wv4A1 LYS 110 HG2 0.04 0.29 -0.15 -0.04 1.46 1.60 2wv4A1 LYS 110 HG3 0.04 -0.07 0.08 -0.04 1.46 1.47 2wv4A1 LYS 111 H 0.08 0.08 0.16 -0.55 8.42 8.18 2wv4A1 LYS 111 HA 0.13 0.09 0.27 -0.75 4.32 4.05 2wv4A1 LYS 111 HB2 0.09 0.10 0.08 -0.04 1.87 2.10 2wv4A1 LYS 111 HB3 0.06 -0.08 0.14 -0.04 1.79 1.87 2wv4A1 LYS 111 HG2 0.05 -0.00 -0.25 -0.04 1.46 1.21 2wv4A1 LYS 111 HG3 0.06 0.11 0.10 -0.04 1.46 1.69 2wv4A1 LYS 111 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.58 2wv4A1 LYS 111 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 2wv4A1 LYS 111 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2wv4A1 LYS 111 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2wv4A1 GLY 112 H 0.08 0.58 0.29 -0.55 8.43 8.84 2wv4A1 GLY 112 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 2wv4A1 GLY 112 HA3 0.04 0.13 0.77 -0.51 4.01 4.44 2wv4A1 THR 113 H 0.08 0.33 0.02 -0.55 8.28 8.16 2wv4A1 THR 113 HA 0.04 0.18 0.72 -0.75 4.39 4.57 2wv4A1 THR 113 HB 0.04 0.04 0.19 -0.04 4.32 4.54 2wv4A1 THR 113 HG23 0.04 0.01 -0.00 -0.04 1.22 1.23 2wv4A1 PRO 114 HA 0.01 0.23 0.73 -0.51 4.44 4.90 2wv4A1 PRO 114 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.24 2wv4A1 PRO 114 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2wv4A1 PRO 114 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2wv4A1 PRO 114 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 2wv4A1 PRO 114 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 2wv4A1 PRO 114 HD3 0.02 0.15 0.30 -0.04 3.65 4.09 2wv4A1 VAL 115 H -0.03 0.72 0.40 -0.55 8.24 8.79 2wv4A1 VAL 115 HA -0.10 0.28 0.98 -0.75 4.13 4.53 2wv4A1 VAL 115 HB -0.10 -0.15 -0.26 -0.04 2.12 1.56 2wv4A1 VAL 115 HG13 -0.45 0.02 -0.30 -0.04 0.97 0.20 2wv4A1 VAL 115 HG23 0.11 0.01 -0.33 -0.04 0.95 0.71 2wv4A1 VAL 116 H -0.23 0.58 0.26 -0.55 8.24 8.30 2wv4A1 VAL 116 HA -0.28 0.30 1.11 -0.75 4.13 4.51 2wv4A1 VAL 116 HB -0.20 -0.07 0.06 -0.04 2.12 1.86 2wv4A1 VAL 116 HG13 -0.21 0.01 -0.18 -0.04 0.97 0.54 2wv4A1 VAL 116 HG23 -0.12 -0.00 -0.24 -0.04 0.95 0.55 2wv4A1 GLY 117 H -0.86 0.94 0.33 -0.55 8.43 8.30 2wv4A1 GLY 117 HA2 -0.60 0.23 0.99 -0.51 4.01 4.12 2wv4A1 GLY 117 HA3 -2.18 -0.06 0.25 -0.51 4.01 1.51 2wv4A1 VAL 118 H -0.26 0.79 0.24 -0.55 8.24 8.46 2wv4A1 VAL 118 HA -0.20 0.18 1.02 -0.75 4.13 4.38 2wv4A1 VAL 118 HB -0.11 -0.05 0.19 -0.04 2.12 2.10 2wv4A1 VAL 118 HG13 -0.08 0.00 -0.22 -0.04 0.97 0.63 2wv4A1 VAL 118 HG23 -0.16 -0.00 -0.15 -0.04 0.95 0.60 2wv4A1 VAL 119 H -0.12 0.76 0.35 -0.55 8.24 8.68 2wv4A1 VAL 119 HA -0.05 0.13 0.97 -0.75 4.13 4.42 2wv4A1 VAL 119 HB -0.25 0.09 0.04 -0.04 2.12 1.96 2wv4A1 VAL 119 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.51 2wv4A1 VAL 119 HG23 -0.19 -0.02 -0.20 -0.04 0.95 0.50 2wv4A1 ASN 120 H -0.02 0.17 -0.08 -0.55 8.53 8.05 2wv4A1 ASN 120 HA -0.03 0.20 0.51 -0.75 4.76 4.68 2wv4A1 ASN 120 HB2 -0.02 0.06 -0.21 -0.04 2.88 2.66 2wv4A1 ASN 120 HB3 -0.01 0.01 -0.14 -0.04 2.79 2.62 2wv4A1 ASN 120 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 2wv4A1 ASN 120 HD22 -0.00 0.32 0.09 -0.04 7.74 8.10 2wv4A1 ASN 121 H -0.01 0.33 0.02 -0.55 8.53 8.31 2wv4A1 ASN 121 HA -0.01 0.23 0.98 -0.75 4.76 5.22 2wv4A1 ASN 121 HB2 0.01 -0.00 0.13 -0.04 2.88 2.97 2wv4A1 ASN 121 HB3 0.02 0.12 -0.29 -0.04 2.79 2.60 2wv4A1 ASN 121 HD21 0.15 -0.03 -0.25 -0.04 7.03 6.86 2wv4A1 ASN 121 HD22 0.09 0.34 -0.22 -0.04 7.74 7.91 2wv4A1 ALA 122 H -0.01 0.22 0.17 -0.55 8.40 8.24 2wv4A1 ALA 122 HA -0.00 0.10 0.33 -0.75 4.34 4.02 2wv4A1 ALA 122 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2wv4A1 ASP 123 H 0.02 -0.02 -0.50 -0.55 8.40 7.35 2wv4A1 ASP 123 HA 0.01 0.24 0.81 -0.75 4.63 4.94 2wv4A1 ASP 123 HB2 0.02 -0.04 -0.03 -0.04 2.71 2.62 2wv4A1 ASP 123 HB3 0.04 -0.00 -0.04 -0.04 2.70 2.66 2wv4A1 VAL 124 H 0.02 0.04 0.00 -0.55 8.24 7.76 2wv4A1 VAL 124 HA 0.02 0.23 0.88 -0.75 4.13 4.51 2wv4A1 VAL 124 HB 0.03 0.02 -0.04 -0.04 2.12 2.09 2wv4A1 VAL 124 HG13 0.11 -0.03 -0.23 -0.04 0.97 0.78 2wv4A1 VAL 124 HG23 0.01 0.07 -0.18 -0.04 0.95 0.82 2wv4A1 GLY 125 H 0.00 0.37 0.16 -0.55 8.43 8.41 2wv4A1 GLY 125 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 2wv4A1 GLY 125 HA3 -0.00 0.12 0.51 -0.51 4.01 4.12 2wv4A1 ARG 126 H -0.01 0.08 0.14 -0.55 8.46 8.11 2wv4A1 ARG 126 HA -0.03 0.18 0.66 -0.75 4.34 4.39 2wv4A1 LEU 127 H -0.06 0.85 0.41 -0.55 8.37 9.02 2wv4A1 LEU 127 HA -0.03 0.12 0.76 -0.75 4.35 4.44 2wv4A1 LEU 127 HB2 -0.03 0.14 -0.24 -0.04 1.64 1.46 2wv4A1 LEU 127 HB3 -0.12 -0.07 -0.08 -0.04 1.64 1.33 2wv4A1 LEU 127 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 2wv4A1 LEU 127 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 2wv4A1 LEU 127 HD23 -0.17 -0.03 -0.45 -0.04 0.89 0.19 2wv4A1 ILE 128 H -0.03 0.23 0.14 -0.55 8.25 8.04 2wv4A1 ILE 128 HA -0.14 0.34 1.22 -0.75 4.18 4.85 2wv4A1 ILE 128 HB -0.06 -0.04 0.11 -0.04 1.89 1.86 2wv4A1 ILE 128 HG12 -0.06 -0.05 -0.24 -0.04 1.49 1.09 2wv4A1 ILE 128 HG13 -0.07 -0.02 -0.08 -0.04 1.21 1.00 2wv4A1 ILE 128 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.63 2wv4A1 ILE 128 HD13 -0.11 0.07 -0.07 -0.04 0.88 0.73 2wv4A1 PHE 129 H -0.36 0.45 0.28 -0.55 8.34 8.16 2wv4A1 PHE 129 HA -0.03 0.20 1.06 -0.75 4.62 5.10 2wv4A1 PHE 129 HB2 0.03 0.07 0.09 -0.04 3.15 3.30 2wv4A1 PHE 129 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.98 2wv4A1 PHE 129 HD2 -0.18 0.10 -0.27 -0.04 7.28 6.88 2wv4A1 PHE 129 HE2 -0.16 0.01 -0.26 -0.04 7.38 6.93 2wv4A1 PHE 129 HZ -0.10 -0.02 -0.19 -0.04 7.32 6.97 2wv4A1 SER 130 H 0.13 0.14 0.22 -0.55 8.46 8.40 2wv4A1 SER 130 HA -0.08 0.31 1.06 -0.75 4.49 5.03 2wv4A1 SER 130 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 2wv4A1 SER 130 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2wv4A1 GLY 131 H -0.03 0.58 0.44 -0.55 8.43 8.87 2wv4A1 GLY 131 HA2 0.09 0.26 0.77 -0.51 4.01 4.62 2wv4A1 GLY 131 HA3 0.07 -0.06 0.17 -0.51 4.01 3.67 2wv4A1 GLU 132 H 0.08 0.46 0.28 -0.55 8.60 8.87 2wv4A1 GLU 132 HA 0.05 0.29 0.93 -0.75 4.29 4.80 2wv4A1 GLU 132 HB2 0.03 -0.00 0.00 -0.04 2.09 2.08 2wv4A1 GLU 132 HB3 0.03 -0.13 0.17 -0.04 1.99 2.03 2wv4A1 GLU 132 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 2wv4A1 GLU 132 HG3 0.03 0.12 -0.06 -0.04 2.34 2.40 2wv4A1 ALA 133 H 0.10 0.93 0.23 -0.55 8.40 9.11 2wv4A1 ALA 133 HA 0.15 0.06 0.46 -0.75 4.34 4.25 2wv4A1 ALA 133 HB3 0.30 -0.02 0.03 -0.04 1.41 1.68 2wv4A1 LEU 134 H -0.03 0.49 0.12 -0.55 8.37 8.39 2wv4A1 LEU 134 HA 0.04 0.13 0.78 -0.75 4.35 4.55 2wv4A1 LEU 134 HB2 -0.15 0.01 -0.10 -0.04 1.64 1.35 2wv4A1 LEU 134 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 2wv4A1 LEU 134 HG -0.07 0.00 -0.24 -0.04 1.64 1.29 2wv4A1 LEU 134 HD13 -0.18 -0.01 -0.17 -0.04 0.93 0.54 2wv4A1 LEU 134 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.85 2wv4A1 THR 135 H 0.02 0.17 0.15 -0.55 8.28 8.06 2wv4A1 THR 135 HA 0.25 0.24 1.00 -0.75 4.39 5.12 2wv4A1 THR 135 HB 0.14 0.00 0.14 -0.04 4.32 4.56 2wv4A1 THR 135 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.07 2wv4A1 TYR 136 H 0.33 0.12 0.17 -0.55 8.29 8.36 2wv4A1 TYR 136 HA 0.26 0.16 0.64 -0.75 4.56 4.86 2wv4A1 TYR 136 HB2 0.13 -0.03 0.13 -0.04 3.06 3.25 2wv4A1 TYR 136 HB3 0.10 -0.03 0.11 -0.04 2.98 3.12 2wv4A1 TYR 136 HD2 0.11 -0.02 -0.13 -0.04 7.15 7.07 2wv4A1 TYR 136 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.73 2wv4A1 LYS 137 H -0.61 0.85 0.30 -0.55 8.42 8.40 2wv4A1 LYS 137 HA -0.16 0.16 0.85 -0.75 4.32 4.41 2wv4A1 LYS 137 HB2 -0.12 -0.10 -0.11 -0.04 1.87 1.50 2wv4A1 LYS 137 HB3 -0.09 0.05 -0.16 -0.04 1.79 1.55 2wv4A1 LYS 137 HG2 0.00 0.08 -0.37 -0.04 1.46 1.13 2wv4A1 LYS 137 HG3 0.10 -0.03 -0.19 -0.04 1.46 1.31 2wv4A1 LYS 137 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2wv4A1 LYS 137 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.74 2wv4A1 LYS 137 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 2wv4A1 LYS 137 HE3 0.07 -0.02 -0.08 -0.04 2.99 2.91 2wv4A1 ASP 138 H -0.13 0.20 0.12 -0.55 8.40 8.04 2wv4A1 ASP 138 HA -0.12 0.05 0.57 -0.75 4.63 4.38 2wv4A1 ASP 138 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 2wv4A1 ASP 138 HB3 0.03 -0.02 0.01 -0.04 2.70 2.69 2wv4A1 ILE 139 H -0.07 0.19 0.06 -0.55 8.25 7.88 2wv4A1 ILE 139 HA -0.06 0.33 0.85 -0.75 4.18 4.54 2wv4A1 ILE 139 HB -0.02 -0.07 -0.28 -0.04 1.89 1.48 2wv4A1 ILE 139 HG12 -0.04 -0.02 -0.13 -0.04 1.49 1.26 2wv4A1 ILE 139 HG13 -0.02 0.04 -0.12 -0.04 1.21 1.07 2wv4A1 ILE 139 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.63 2wv4A1 ILE 139 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 2wv4A1 VAL 140 H -0.09 0.53 0.18 -0.55 8.24 8.32 2wv4A1 VAL 140 HA -0.12 0.16 0.87 -0.75 4.13 4.29 2wv4A1 VAL 140 HB -0.23 -0.03 -0.01 -0.04 2.12 1.81 2wv4A1 VAL 140 HG13 -0.49 0.02 -0.24 -0.04 0.97 0.22 2wv4A1 VAL 140 HG23 -0.12 -0.01 -0.36 -0.04 0.95 0.42 2wv4A1 VAL 141 H -0.10 0.16 0.08 -0.55 8.24 7.83 2wv4A1 VAL 141 HA -0.08 0.16 0.69 -0.75 4.13 4.15 2wv4A1 VAL 141 HB -0.06 -0.03 0.08 -0.04 2.12 2.06 2wv4A1 VAL 141 HG13 -0.05 0.07 -0.13 -0.04 0.97 0.82 2wv4A1 VAL 141 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 2wv4A1 LEU 142 H -0.09 0.84 0.21 -0.55 8.37 8.78 2wv4A1 LEU 142 HA -0.15 0.20 0.68 -0.75 4.35 4.32 2wv4A1 LEU 142 HB2 -0.10 -0.06 0.04 -0.04 1.64 1.48 2wv4A1 LEU 142 HB3 -0.12 -0.15 0.13 -0.04 1.64 1.46 2wv4A1 LEU 142 HG -0.15 0.15 -0.19 -0.04 1.64 1.41 2wv4A1 LEU 142 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.57 2wv4A1 LEU 142 HD23 -0.25 0.01 -0.18 -0.04 0.89 0.44 2wv4A1 MET 143 H -0.09 0.15 0.14 -0.55 8.47 8.12 2wv4A1 MET 143 HA -0.05 0.14 0.42 -0.75 4.52 4.28 2wv4A1 MET 143 HB2 -0.05 0.04 0.14 -0.04 2.15 2.23 2wv4A1 MET 143 HB3 -0.06 -0.06 0.16 -0.04 2.03 2.03 2wv4A1 MET 143 HG2 -0.03 0.04 -0.29 -0.04 2.63 2.31 2wv4A1 MET 143 HG3 -0.03 0.02 0.04 -0.04 2.56 2.54 2wv4A1 MET 143 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 2wv4A1 ASP 144 H -0.06 0.03 -0.10 -0.55 8.40 7.72 2wv4A1 ASP 144 HA -0.03 0.20 0.55 -0.75 4.63 4.60 2wv4A1 ASP 144 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 2wv4A1 ASP 144 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.71 2wv4A1 GLY 145 H -0.05 0.37 -0.77 -0.55 8.43 7.44 2wv4A1 GLY 145 HA2 -0.04 0.08 0.25 -0.51 4.01 3.79 2wv4A1 GLY 145 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 2wv4A1 ASP 146 H -0.05 -0.09 -0.34 -0.55 8.40 7.37 2wv4A1 ASP 146 HA -0.02 0.17 0.52 -0.75 4.63 4.54 2wv4A1 ASP 146 HB2 -0.03 -0.01 -0.01 -0.04 2.71 2.62 2wv4A1 ASP 146 HB3 -0.06 -0.04 -0.08 -0.04 2.70 2.48 2wv4A1 THR 147 H -0.02 0.19 0.18 -0.55 8.28 8.08 2wv4A1 THR 147 HA -0.06 0.27 1.07 -0.75 4.39 4.92 2wv4A1 THR 147 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2wv4A1 THR 147 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.87 2wv4A1 MET 148 H -0.07 0.43 0.22 -0.55 8.47 8.51 2wv4A1 MET 148 HA -0.01 0.27 0.87 -0.75 4.52 4.89 2wv4A1 MET 148 HB2 -0.10 -0.03 0.00 -0.04 2.15 1.99 2wv4A1 MET 148 HB3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2wv4A1 MET 148 HG2 -0.03 0.14 -0.07 -0.04 2.63 2.62 2wv4A1 MET 148 HG3 -0.10 -0.05 -0.38 -0.04 2.56 1.99 2wv4A1 MET 148 HE3 -0.16 -0.01 -0.20 -0.04 2.10 1.69 2wv4A1 PRO 149 HA -0.01 0.32 0.88 -0.51 4.44 5.12 2wv4A1 PRO 149 HB2 0.06 0.02 -0.05 -0.04 2.28 2.26 2wv4A1 PRO 149 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.96 2wv4A1 PRO 149 HG2 0.07 -0.04 -0.24 -0.04 2.03 1.78 2wv4A1 PRO 149 HG3 0.06 -0.04 -0.48 -0.04 2.03 1.52 2wv4A1 PRO 149 HD2 0.04 0.01 0.28 -0.04 3.68 3.96 2wv4A1 PRO 149 HD3 0.02 0.17 0.08 -0.04 3.65 3.89 2wv4A1 GLY 150 H 0.01 0.43 0.27 -0.55 8.43 8.59 2wv4A1 GLY 150 HA2 0.06 0.06 0.43 -0.51 4.01 4.05 2wv4A1 GLY 150 HA3 0.19 -0.03 0.37 -0.51 4.01 4.03 2wv4A1 LEU 151 H -0.22 0.50 0.06 -0.55 8.37 8.16 2wv4A1 LEU 151 HA 0.12 0.29 0.90 -0.75 4.35 4.91 2wv4A1 LEU 151 HB2 -0.01 -0.06 -0.17 -0.04 1.64 1.36 2wv4A1 LEU 151 HB3 0.11 -0.04 -0.16 -0.04 1.64 1.51 2wv4A1 LEU 151 HG -0.06 0.04 -0.48 -0.04 1.64 1.10 2wv4A1 LEU 151 HD13 -0.11 -0.02 -0.26 -0.04 0.93 0.49 2wv4A1 LEU 151 HD23 0.03 0.00 -0.62 -0.04 0.89 0.26 2wv4A1 PHE 152 H 0.25 0.49 0.21 -0.55 8.34 8.73 2wv4A1 PHE 152 HA 0.14 0.10 0.75 -0.75 4.62 4.85 2wv4A1 PHE 152 HB2 0.22 -0.00 -0.11 -0.04 3.15 3.22 2wv4A1 PHE 152 HB3 0.20 0.01 0.00 -0.04 3.06 3.23 2wv4A1 PHE 152 HD2 0.18 -0.06 -0.23 -0.04 7.28 7.12 2wv4A1 PHE 152 HE2 0.04 0.02 -0.25 -0.04 7.38 7.15 2wv4A1 PHE 152 HZ 0.08 -0.03 -0.14 -0.04 7.32 7.19 2wv4A1 ALA 153 H -0.15 0.44 0.05 -0.55 8.40 8.19 2wv4A1 ALA 153 HA -0.86 0.34 0.96 -0.75 4.34 4.03 2wv4A1 ALA 153 HB3 -0.39 -0.03 0.04 -0.04 1.41 1.00 2wv4A1 TYR 154 H -0.95 0.53 0.30 -0.55 8.29 7.63 2wv4A1 TYR 154 HA -0.25 0.16 0.58 -0.75 4.56 4.29 2wv4A1 TYR 154 HB2 -0.11 -0.02 -0.22 -0.04 3.06 2.67 2wv4A1 TYR 154 HB3 -0.36 0.01 -0.22 -0.04 2.98 2.38 2wv4A1 TYR 154 HD2 -0.53 0.03 -0.53 -0.04 7.15 6.08 2wv4A1 TYR 154 HE2 0.16 -0.03 -0.25 -0.04 6.85 6.69 2wv4A1 LYS 155 H 0.02 0.63 0.30 -0.55 8.42 8.81 2wv4A1 LYS 155 HA -0.06 0.21 0.86 -0.75 4.32 4.56 2wv4A1 LYS 155 HB2 0.02 -0.08 0.25 -0.04 1.87 2.02 2wv4A1 LYS 155 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 2wv4A1 ALA 156 H -0.00 0.59 0.25 -0.55 8.40 8.69 2wv4A1 ALA 156 HA 0.07 0.09 0.43 -0.75 4.34 4.18 2wv4A1 ALA 156 HB3 0.26 0.02 -0.18 -0.04 1.41 1.46 2wv4A1 ALA 157 H 0.04 0.27 0.07 -0.55 8.40 8.23 2wv4A1 ALA 157 HA -0.05 0.06 0.76 -0.75 4.34 4.35 2wv4A1 ALA 157 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2wv4A1 THR 158 H -0.13 0.17 -0.02 -0.55 8.28 7.75 2wv4A1 THR 158 HA -0.55 0.21 0.77 -0.75 4.39 4.07 2wv4A1 THR 158 HB -0.44 0.02 -0.10 -0.04 4.32 3.76 2wv4A1 THR 158 HG23 -0.40 -0.00 -0.31 -0.04 1.22 0.47 2wv4A1 ARG 159 H -1.73 0.18 0.04 -0.55 8.46 6.41 2wv4A1 ARG 159 HA -0.31 0.20 0.83 -0.75 4.34 4.31 2wv4A1 ARG 159 HB2 -0.64 0.06 -0.13 -0.04 1.90 1.14 2wv4A1 ARG 159 HB3 -0.26 -0.00 0.07 -0.04 1.80 1.56 2wv4A1 ARG 159 HG2 -0.24 0.06 -0.33 -0.04 1.67 1.12 2wv4A1 ARG 159 HG3 -0.49 -0.07 -0.44 -0.04 1.67 0.64 2wv4A1 ALA 160 H -0.15 0.17 0.11 -0.55 8.40 7.98 2wv4A1 ALA 160 HA -0.03 0.00 0.50 -0.75 4.34 4.06 2wv4A1 ALA 160 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2wv4A1 GLY 161 H 0.07 0.10 0.21 -0.55 8.43 8.27 2wv4A1 GLY 161 HA2 0.07 0.27 0.35 -0.51 4.01 4.19 2wv4A1 GLY 161 HA3 0.10 0.18 0.76 -0.51 4.01 4.54 2wv4A1 TYR 162 H 0.18 0.32 -0.11 -0.55 8.29 8.13 2wv4A1 TYR 162 HA 0.02 0.11 0.39 -0.75 4.56 4.34 2wv4A1 TYR 162 HB2 -0.19 0.10 0.00 -0.04 3.06 2.94 2wv4A1 TYR 162 HB3 -0.37 -0.04 -0.09 -0.04 2.98 2.44 2wv4A1 TYR 162 HD2 -0.64 -0.04 -0.28 -0.04 7.15 6.15 2wv4A1 TYR 162 HE2 -0.37 0.10 -0.10 -0.04 6.85 6.44 2wv4A1 ALA 163 H 0.28 -0.04 -0.19 -0.55 8.40 7.89 2wv4A1 ALA 163 HA 0.37 0.13 0.22 -0.75 4.34 4.31 2wv4A1 ALA 163 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 2wv4A1 GLY 164 H 0.20 0.47 0.22 -0.55 8.43 8.77 2wv4A1 GLY 164 HA2 0.10 -0.05 0.27 -0.51 4.01 3.82 2wv4A1 GLY 164 HA3 0.07 0.42 0.79 -0.51 4.01 4.78 2wv4A1 GLY 165 H 0.19 0.41 -0.07 -0.55 8.43 8.40 2wv4A1 GLY 165 HA2 0.05 0.13 0.56 -0.51 4.01 4.24 2wv4A1 GLY 165 HA3 0.10 0.03 0.27 -0.51 4.01 3.89 2wv4A1 ALA 166 H -0.00 0.29 0.27 -0.55 8.40 8.41 2wv4A1 ALA 166 HA 0.02 0.16 0.60 -0.75 4.34 4.37 2wv4A1 ALA 166 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 2wv4A1 VAL 167 H -0.05 0.72 0.40 -0.55 8.24 8.76 2wv4A1 VAL 167 HA -0.22 0.25 1.02 -0.75 4.13 4.42 2wv4A1 VAL 167 HB 0.03 -0.11 0.00 -0.04 2.12 1.99 2wv4A1 VAL 167 HG13 -0.23 0.00 -0.27 -0.04 0.97 0.43 2wv4A1 VAL 167 HG23 0.14 0.01 -0.25 -0.04 0.95 0.81 2wv4A1 LEU 168 H -0.27 0.77 0.37 -0.55 8.37 8.70 2wv4A1 LEU 168 HA -0.38 0.23 1.12 -0.75 4.35 4.57 2wv4A1 LEU 168 HB2 -0.22 -0.07 0.05 -0.04 1.64 1.37 2wv4A1 LEU 168 HB3 -0.24 0.03 0.03 -0.04 1.64 1.42 2wv4A1 LEU 168 HG -0.22 0.10 -0.12 -0.04 1.64 1.37 2wv4A1 LEU 168 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.56 2wv4A1 LEU 168 HD23 -0.22 0.00 -0.35 -0.04 0.89 0.28 2wv4A1 ALA 169 H -0.66 0.70 0.40 -0.55 8.40 8.30 2wv4A1 ALA 169 HA -0.18 0.28 0.93 -0.75 4.34 4.61 2wv4A1 ALA 169 HB3 -0.47 -0.02 -0.10 -0.04 1.41 0.78 2wv4A1 LYS 170 H -0.01 0.20 0.15 -0.55 8.42 8.21 2wv4A1 LYS 170 HA 0.08 0.18 0.73 -0.75 4.32 4.55 2wv4A1 LYS 170 HB2 0.04 -0.08 0.18 -0.04 1.87 1.97 2wv4A1 LYS 170 HB3 0.05 0.16 -0.09 -0.04 1.79 1.86 2wv4A1 LYS 170 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.31 2wv4A1 LYS 170 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2wv4A1 LYS 170 HD2 0.02 0.14 -0.24 -0.04 1.69 1.58 2wv4A1 LYS 170 HD3 0.01 -0.03 -0.32 -0.04 1.68 1.30 2wv4A1 ASP 171 H 0.18 1.26 0.20 -0.55 8.40 9.50 2wv4A1 ASP 171 HA -0.00 0.07 0.61 -0.75 4.63 4.55 2wv4A1 GLY 172 H 0.02 0.22 -0.11 -0.55 8.43 8.01 2wv4A1 GLY 172 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2wv4A1 GLY 172 HA3 -0.01 -0.00 0.52 -0.51 4.01 4.01 2wv4A1 ALA 173 H 0.00 0.09 0.29 -0.55 8.40 8.23 2wv4A1 ALA 173 HA 0.01 0.15 0.71 -0.75 4.34 4.45 2wv4A1 ALA 173 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2wv4A1 ASP 174 H 0.02 0.19 0.15 -0.55 8.40 8.21 2wv4A1 ASP 174 HA 0.02 0.09 0.66 -0.75 4.63 4.65 2wv4A1 THR 175 H 0.03 0.10 0.21 -0.55 8.28 8.08 2wv4A1 THR 175 HA 0.07 0.23 0.95 -0.75 4.39 4.90 2wv4A1 THR 175 HB -0.04 -0.09 0.08 -0.04 4.32 4.23 2wv4A1 THR 175 HG23 -0.13 0.02 -0.07 -0.04 1.22 1.01 2wv4A1 PHE 176 H -0.14 0.63 0.38 -0.55 8.34 8.66 2wv4A1 PHE 176 HA -0.05 0.15 0.67 -0.75 4.62 4.63 2wv4A1 PHE 176 HB2 -0.04 0.19 0.01 -0.04 3.15 3.28 2wv4A1 PHE 176 HB3 -0.03 0.00 -0.30 -0.04 3.06 2.69 2wv4A1 PHE 176 HD2 -0.08 0.10 -0.31 -0.04 7.28 6.95 2wv4A1 PHE 176 HE2 -0.11 0.09 -0.43 -0.04 7.38 6.89 2wv4A1 PHE 176 HZ -0.20 -0.22 -0.08 -0.04 7.32 6.77 2wv4A1 ILE 177 H -0.09 1.06 0.40 -0.55 8.25 9.06 2wv4A1 ILE 177 HA -0.44 0.11 0.92 -0.75 4.18 4.03 2wv4A1 ILE 177 HB -1.39 0.01 0.00 -0.04 1.89 0.48 2wv4A1 ILE 177 HG12 -0.28 -0.03 -0.12 -0.04 1.49 1.02 2wv4A1 ILE 177 HG13 -0.23 -0.03 -0.04 -0.04 1.21 0.87 2wv4A1 ILE 177 HG23 -0.56 -0.01 -0.18 -0.04 0.93 0.14 2wv4A1 ILE 177 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 2wv4A1 VAL 178 H -0.38 0.66 0.37 -0.55 8.24 8.34 2wv4A1 VAL 178 HA -0.07 0.05 0.58 -0.75 4.13 3.94 2wv4A1 VAL 178 HB -0.03 -0.02 0.01 -0.04 2.12 2.05 2wv4A1 VAL 178 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 2wv4A1 VAL 178 HG23 -0.49 0.00 -0.17 -0.04 0.95 0.25 2wv4A1 GLY 179 H -0.05 0.28 0.21 -0.55 8.43 8.32 2wv4A1 GLY 179 HA2 0.15 0.05 0.28 -0.51 4.01 3.98 2wv4A1 GLY 179 HA3 0.12 0.39 0.47 -0.51 4.01 4.48 2wv4A1 THR 180 H 0.12 0.25 0.11 -0.55 8.28 8.22 2wv4A1 THR 180 HA 0.13 0.38 0.88 -0.75 4.39 5.02 2wv4A1 THR 180 HB 0.14 -0.07 -0.11 -0.04 4.32 4.24 2wv4A1 THR 180 HG23 0.12 0.04 -0.27 -0.04 1.22 1.07 2wv4A1 HIS 181 H 0.28 0.81 0.19 -0.55 8.41 9.15 2wv4A1 HIS 181 HA 0.27 -0.00 0.38 -0.75 4.63 4.52 2wv4A1 HIS 181 HB2 0.35 0.05 -0.05 -0.04 3.26 3.57 2wv4A1 HIS 181 HB3 0.25 0.08 0.03 -0.04 3.20 3.52 2wv4A1 HIS 181 HD2 0.19 -0.12 -0.69 -0.04 6.97 6.31 2wv4A1 HIS 181 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.69 2wv4A1 SER 182 H -0.36 0.54 0.47 -0.55 8.46 8.56 2wv4A1 SER 182 HA 0.07 0.13 1.03 -0.75 4.49 4.97 2wv4A1 SER 182 HB2 -0.03 0.04 0.02 -0.04 3.95 3.94 2wv4A1 SER 182 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.78 2wv4A1 ALA 183 H -0.35 0.50 0.38 -0.55 8.40 8.39 2wv4A1 ALA 183 HA -0.10 0.15 0.72 -0.75 4.34 4.35 2wv4A1 ALA 183 HB3 -0.18 0.02 -0.08 -0.04 1.41 1.13 2wv4A1 GLY 184 H -0.01 0.28 0.20 -0.55 8.43 8.35 2wv4A1 GLY 184 HA2 0.16 0.28 0.66 -0.51 4.01 4.59 2wv4A1 GLY 184 HA3 0.09 -0.02 0.29 -0.51 4.01 3.86 2wv4A1 GLY 185 H 0.02 0.43 0.19 -0.55 8.43 8.53 2wv4A1 GLY 185 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 2wv4A1 GLY 185 HA3 -0.00 0.16 0.65 -0.51 4.01 4.30 2wv4A1 ASN 186 H -0.02 0.15 0.19 -0.55 8.53 8.30 2wv4A1 ASN 186 HA -0.02 0.05 0.38 -0.75 4.76 4.41 2wv4A1 ASN 186 HB2 -0.01 -0.03 -0.10 -0.04 2.88 2.70 2wv4A1 ASN 186 HB3 -0.00 0.17 0.08 -0.04 2.79 3.00 2wv4A1 ASN 186 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 2wv4A1 ASN 186 HD22 -0.01 0.02 0.07 -0.04 7.74 7.79 2wv4A1 GLY 187 H -0.03 0.02 -0.07 -0.55 8.43 7.80 2wv4A1 GLY 187 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 2wv4A1 GLY 187 HA3 -0.03 0.14 0.52 -0.51 4.01 4.13 2wv4A1 VAL 188 H -0.05 0.28 -0.28 -0.55 8.24 7.64 2wv4A1 VAL 188 HA -0.17 0.14 1.21 -0.75 4.13 4.56 2wv4A1 VAL 188 HB -0.17 0.01 -0.09 -0.04 2.12 1.83 2wv4A1 VAL 188 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 2wv4A1 VAL 188 HG23 -0.70 0.01 -0.12 -0.04 0.95 0.10 2wv4A1 GLY 189 H -0.42 0.75 0.34 -0.55 8.43 8.56 2wv4A1 GLY 189 HA2 -0.07 0.15 0.99 -0.51 4.01 4.57 2wv4A1 GLY 189 HA3 -0.09 -0.02 0.24 -0.51 4.01 3.63 2wv4A1 TYR 190 H -0.08 0.64 0.31 -0.55 8.29 8.61 2wv4A1 TYR 190 HA -0.47 0.36 0.97 -0.75 4.56 4.66 2wv4A1 TYR 190 HB2 -0.20 -0.12 -0.00 -0.04 3.06 2.70 2wv4A1 TYR 190 HB3 -0.16 0.00 -0.16 -0.04 2.98 2.62 2wv4A1 TYR 190 HD2 -0.18 -0.00 -0.34 -0.04 7.15 6.59 2wv4A1 TYR 190 HE2 -0.13 0.05 -0.18 -0.04 6.85 6.55 2wv4A1 CYS 191 H 0.18 0.54 0.19 -0.55 8.50 8.87 2wv4A1 CYS 191 HA 0.12 0.04 1.06 -0.75 4.58 5.05 2wv4A1 CYS 191 HB2 0.25 0.13 -0.80 -0.04 2.97 2.51 2wv4A1 CYS 191 HB3 0.49 -0.07 -0.30 -0.04 2.97 3.05 2wv4A1 SER 192 H 0.12 0.43 0.12 -0.55 8.46 8.59 2wv4A1 SER 192 HA 0.11 0.18 0.56 -0.75 4.49 4.59 2wv4A1 SER 192 HB2 0.09 -0.04 0.07 -0.04 3.95 4.03 2wv4A1 SER 192 HB3 0.08 0.04 0.04 -0.04 3.93 4.06 2wv4A1 CYS 193 H 0.17 0.75 0.38 -0.55 8.50 9.24 2wv4A1 CYS 193 HA 0.15 0.09 0.35 -0.75 4.58 4.42 2wv4A1 CYS 193 HB2 0.23 0.02 0.08 -0.04 2.97 3.26 2wv4A1 CYS 193 HB3 0.15 -0.02 -0.10 -0.04 2.97 2.96 2wv4A1 VAL 194 H 0.14 0.66 0.34 -0.55 8.24 8.82 2wv4A1 VAL 194 HA -0.12 0.10 0.96 -0.75 4.13 4.32 2wv4A1 VAL 194 HB 0.31 0.07 0.10 -0.04 2.12 2.56 2wv4A1 VAL 194 HG13 -0.28 -0.01 -0.20 -0.04 0.97 0.43 2wv4A1 VAL 194 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 2wv4A1 SER 195 H -0.07 0.12 0.12 -0.55 8.46 8.08 2wv4A1 SER 195 HA 0.07 0.35 0.74 -0.75 4.49 4.90 2wv4A1 SER 195 HB2 0.04 0.14 0.13 -0.04 3.95 4.21 2wv4A1 SER 195 HB3 0.04 0.02 0.19 -0.04 3.93 4.15 2wv4A1 ARG 196 H 0.09 0.68 0.20 -0.55 8.46 8.88 2wv4A1 ARG 196 HA -0.05 0.12 0.37 -0.75 4.34 4.03 2wv4A1 ARG 196 HB2 0.15 0.03 -0.32 -0.04 1.90 1.72 2wv4A1 ARG 196 HB3 0.04 -0.10 -0.15 -0.04 1.80 1.55 2wv4A1 ARG 196 HG2 -0.01 -0.13 -0.23 -0.04 1.67 1.26 2wv4A1 ARG 196 HG3 0.06 0.30 -0.06 -0.04 1.67 1.93 2wv4A1 ARG 196 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 2wv4A1 ARG 196 HD3 0.04 0.31 -0.04 -0.04 3.22 3.49 2wv4A1 SER 197 H 0.02 0.11 -0.18 -0.55 8.46 7.86 2wv4A1 SER 197 HA -0.01 0.11 0.41 -0.75 4.49 4.25 2wv4A1 SER 197 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 2wv4A1 SER 197 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2wv4A1 MET 198 H 0.05 0.10 -0.34 -0.55 8.47 7.74 2wv4A1 MET 198 HA 0.10 0.09 0.46 -0.75 4.52 4.42 2wv4A1 LEU 199 H 0.01 0.44 -0.24 -0.55 8.37 8.03 2wv4A1 LEU 199 HA 0.14 0.06 0.38 -0.75 4.35 4.18 2wv4A1 LEU 199 HB2 -0.15 0.13 0.11 -0.04 1.64 1.68 2wv4A1 LEU 199 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.43 2wv4A1 LEU 199 HG -0.21 0.09 -0.09 -0.04 1.64 1.39 2wv4A1 LEU 199 HD13 -1.04 -0.00 -0.10 -0.04 0.93 -0.26 2wv4A1 LEU 199 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2wv4A1 GLN 200 H -0.04 0.52 -0.13 -0.55 8.47 8.27 2wv4A1 GLN 200 HA -0.16 0.03 0.37 -0.75 4.36 3.83 2wv4A1 LYS 201 H -0.02 0.47 -0.27 -0.55 8.42 8.05 2wv4A1 LYS 201 HA -0.04 0.05 0.49 -0.75 4.32 4.07 2wv4A1 MET 202 H -0.03 0.50 -0.19 -0.55 8.47 8.20 2wv4A1 MET 202 HA -0.18 0.01 0.36 -0.75 4.52 3.96 2wv4A1 MET 202 HB2 -0.06 0.17 0.14 -0.04 2.15 2.36 2wv4A1 MET 202 HB3 0.07 0.06 0.02 -0.04 2.03 2.14 2wv4A1 MET 202 HG2 -0.21 -0.03 -0.05 -0.04 2.63 2.30 2wv4A1 MET 202 HG3 -0.25 -0.03 -0.03 -0.04 2.56 2.21 2wv4A1 MET 202 HE3 -0.39 -0.01 -0.03 -0.04 2.10 1.63 2wv4A1 LYS 203 H -0.16 0.25 -0.68 -0.55 8.42 7.28 2wv4A1 LYS 203 HA -0.32 -0.03 0.45 -0.75 4.32 3.67 2wv4A1 LYS 203 HB2 -0.88 0.06 0.04 -0.04 1.87 1.05 2wv4A1 LYS 203 HB3 -0.39 0.16 0.06 -0.04 1.79 1.58 2wv4A1 LYS 203 HG2 -0.45 0.06 -0.12 -0.04 1.46 0.90 2wv4A1 LYS 203 HG3 -1.69 -0.09 -0.01 -0.04 1.46 -0.37 2wv4A1 LYS 203 HD2 -0.80 -0.05 -0.05 -0.04 1.69 0.75 2wv4A1 LYS 203 HD3 -0.38 0.03 -0.03 -0.04 1.68 1.26 2wv4A1 ALA 204 H -0.11 0.27 -0.18 -0.55 8.40 7.84 2wv4A1 ALA 204 HA -0.06 0.08 0.39 -0.75 4.34 3.99 2wv4A1 ALA 204 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2wv4A1 HIS 205 H 0.05 0.42 -0.08 -0.55 8.41 8.25 2wv4A1 HIS 205 HA -0.04 0.01 0.36 -0.75 4.63 4.21 2wv4A1 HIS 205 HB2 -0.06 -0.04 0.06 -0.04 3.26 3.17 2wv4A1 HIS 205 HB3 -0.13 0.01 0.04 -0.04 3.20 3.08 2wv4A1 HIS 205 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.86 2wv4A1 HIS 205 HE1 0.19 -0.03 -0.05 -0.04 7.75 7.82 2wv4A1 VAL 206 H 0.05 0.16 -0.65 -0.55 8.24 7.26 2wv4A1 VAL 206 HA 0.16 0.13 0.78 -0.75 4.13 4.45 2wv4A1 VAL 206 HB 0.12 -0.02 0.18 -0.04 2.12 2.36 2wv4A1 VAL 206 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.98 2wv4A1 VAL 206 HG23 -0.31 -0.01 -0.07 -0.04 0.95 0.52 2wv4A1 ASP 207 H 0.19 0.01 0.02 -0.55 8.40 8.07 2wv4A1 ASP 207 HA 0.12 -0.00 0.14 -0.75 4.63 4.14