============================================================================= 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 50.154 0.074 36.067 -99.200 -91.000 TYR 35 0.840 45.303 -5.125 42.374 -99.200 -91.000 HIS 40 0.900 45.825 4.872 55.956 -99.200 -91.000 PHE 42 1.000 51.320 -1.594 52.033 -99.200 -91.000 TYR 46 0.840 51.372 -6.477 56.658 -99.200 -91.000 TYR 61 0.840 52.924 -7.355 48.971 -99.200 -91.000 PHE 64 1.000 57.328 0.039 42.337 -99.200 -91.000 PHE 66 1.000 52.381 7.042 42.803 -99.200 -91.000 HIS 85 0.900 57.026 -9.993 43.499 -99.200 -91.000 HIS 96 0.900 38.937 6.251 31.740 -99.200 -91.000 PHE 97 1.000 43.881 7.283 38.472 -99.200 -91.000 PHE 123 1.000 32.523 7.812 49.182 -99.200 -91.000 TYR 130 0.840 45.730 19.881 46.215 -99.200 -91.000 PHE 146 1.000 38.479 17.213 45.378 -99.200 -91.000 TYR 148 0.840 35.873 13.085 48.986 -99.200 -91.000 TYR 156 0.840 32.842 3.826 53.042 -99.200 -91.000 PHE 170 1.000 39.285 14.423 37.336 -99.200 -91.000 HIS 175 0.900 37.671 7.990 51.826 -99.200 -91.000 TYR 184 0.840 39.663 15.830 54.540 -99.200 -91.000 HIS 199 0.900 60.292 1.397 38.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv5C1 ASP 7 HA -0.03 0.05 0.18 -0.75 4.63 4.08 2wv5C1 LEU 8 H -0.09 0.20 0.10 -0.55 8.37 8.03 2wv5C1 LEU 8 HA -0.19 0.14 0.46 -0.75 4.35 4.00 2wv5C1 LEU 8 HB2 -0.22 0.06 0.10 -0.04 1.64 1.54 2wv5C1 LEU 8 HB3 -0.14 -0.03 0.10 -0.04 1.64 1.52 2wv5C1 LEU 8 HG -0.21 -0.04 -0.25 -0.04 1.64 1.10 2wv5C1 LEU 8 HD13 -0.64 0.01 0.02 -0.04 0.93 0.28 2wv5C1 LEU 8 HD23 -0.18 0.01 -0.15 -0.04 0.89 0.53 2wv5C1 GLN 9 H -0.10 0.19 -0.03 -0.55 8.47 7.98 2wv5C1 GLN 9 HA -0.12 0.06 0.35 -0.75 4.36 3.91 2wv5C1 GLN 9 HB2 -0.10 0.01 0.05 -0.04 2.15 2.07 2wv5C1 GLN 9 HB3 -0.08 0.05 0.01 -0.04 2.02 1.96 2wv5C1 GLN 9 HG2 -0.09 0.02 -0.17 -0.04 2.40 2.12 2wv5C1 GLN 9 HG3 -0.12 -0.00 -0.04 -0.04 2.39 2.18 2wv5C1 GLN 9 HE21 -0.07 0.02 -0.07 -0.04 6.97 6.81 2wv5C1 GLN 9 HE22 -0.07 0.01 -0.12 -0.04 7.69 7.47 2wv5C1 LYS 10 H -0.06 0.16 -0.45 -0.55 8.42 7.52 2wv5C1 LYS 10 HA -0.05 0.07 0.39 -0.75 4.32 3.98 2wv5C1 MET 11 H -0.07 0.20 -0.51 -0.55 8.47 7.54 2wv5C1 MET 11 HA -0.02 0.06 0.53 -0.75 4.52 4.34 2wv5C1 MET 11 HB2 -0.05 0.19 0.15 -0.04 2.15 2.39 2wv5C1 MET 11 HB3 -0.10 0.03 0.22 -0.04 2.03 2.14 2wv5C1 MET 11 HG2 -0.01 0.01 -0.13 -0.04 2.63 2.46 2wv5C1 MET 11 HG3 0.00 -0.03 0.03 -0.04 2.56 2.53 2wv5C1 MET 11 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 2wv5C1 VAL 12 H -0.08 0.54 0.01 -0.55 8.24 8.16 2wv5C1 VAL 12 HA -0.02 0.13 0.57 -0.75 4.13 4.06 2wv5C1 VAL 12 HB -0.10 0.03 0.09 -0.04 2.12 2.11 2wv5C1 VAL 12 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2wv5C1 VAL 12 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.78 2wv5C1 MET 13 H -0.06 0.49 -0.10 -0.55 8.47 8.26 2wv5C1 MET 13 HA -0.04 0.03 0.39 -0.75 4.52 4.14 2wv5C1 MET 13 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.16 2wv5C1 MET 13 HB3 -0.04 0.07 0.07 -0.04 2.03 2.09 2wv5C1 MET 13 HG2 -0.04 -0.06 -0.01 -0.04 2.63 2.48 2wv5C1 MET 13 HG3 -0.03 0.04 -0.10 -0.04 2.56 2.43 2wv5C1 MET 13 HE3 -0.07 0.01 0.05 -0.04 2.10 2.05 2wv5C1 GLY 14 H -0.02 0.16 -0.69 -0.55 8.43 7.33 2wv5C1 GLY 14 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 2wv5C1 GLY 14 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2wv5C1 ASN 15 H 0.01 0.20 -0.33 -0.55 8.53 7.86 2wv5C1 ASN 15 HA 0.04 0.08 0.64 -0.75 4.76 4.76 2wv5C1 ASN 15 HB2 0.02 0.02 0.25 -0.04 2.88 3.13 2wv5C1 ASN 15 HB3 0.03 -0.11 0.25 -0.04 2.79 2.91 2wv5C1 ASN 15 HD21 0.03 0.52 0.05 -0.04 7.03 7.59 2wv5C1 ASN 15 HD22 0.04 0.21 0.15 -0.04 7.74 8.10 2wv5C1 THR 16 H 0.02 0.24 -0.36 -0.55 8.28 7.63 2wv5C1 THR 16 HA 0.06 0.18 0.86 -0.75 4.39 4.74 2wv5C1 THR 16 HB -0.01 0.07 0.07 -0.04 4.32 4.40 2wv5C1 THR 16 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 2wv5C1 LYS 17 H 0.05 0.61 0.45 -0.55 8.42 8.98 2wv5C1 LYS 17 HA 0.01 0.20 0.95 -0.75 4.32 4.71 2wv5C1 LYS 17 HB2 -0.08 -0.08 -0.00 -0.04 1.87 1.67 2wv5C1 LYS 17 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 2wv5C1 LYS 17 HG2 0.17 0.14 -0.26 -0.04 1.46 1.47 2wv5C1 LYS 17 HG3 0.12 -0.05 -0.11 -0.04 1.46 1.37 2wv5C1 LYS 17 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.57 2wv5C1 LYS 17 HD3 0.04 0.24 -0.26 -0.04 1.68 1.67 2wv5C1 LYS 17 HE2 0.12 0.03 -0.14 -0.04 2.99 2.95 2wv5C1 LYS 17 HE3 0.12 -0.07 -0.06 -0.04 2.99 2.94 2wv5C1 PRO 18 HA -0.02 0.27 0.92 -0.51 4.44 5.10 2wv5C1 PRO 18 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.12 2wv5C1 PRO 18 HB3 -0.01 -0.01 -0.12 -0.04 2.02 1.84 2wv5C1 PRO 18 HG2 -0.03 -0.17 0.13 -0.04 2.03 1.91 2wv5C1 PRO 18 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.02 2wv5C1 PRO 18 HD2 -0.02 0.07 0.27 -0.04 3.68 3.96 2wv5C1 PRO 18 HD3 -0.01 0.22 0.12 -0.04 3.65 3.94 2wv5C1 VAL 19 H -0.05 0.51 0.40 -0.55 8.24 8.56 2wv5C1 VAL 19 HA -0.10 0.44 1.15 -0.75 4.13 4.87 2wv5C1 VAL 19 HB -0.11 -0.08 -0.18 -0.04 2.12 1.71 2wv5C1 VAL 19 HG13 -0.19 -0.01 -0.25 -0.04 0.97 0.47 2wv5C1 VAL 19 HG23 -0.14 0.04 -0.34 -0.04 0.95 0.48 2wv5C1 GLU 20 H -0.09 0.61 0.35 -0.55 8.60 8.92 2wv5C1 GLU 20 HA -0.07 0.33 1.11 -0.75 4.29 4.91 2wv5C1 GLU 20 HB2 -0.04 -0.08 0.07 -0.04 2.09 1.99 2wv5C1 GLU 20 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.92 2wv5C1 GLU 20 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.23 2wv5C1 GLU 20 HG3 -0.03 0.05 0.05 -0.04 2.34 2.38 2wv5C1 LEU 21 H -0.07 0.66 0.35 -0.55 8.37 8.76 2wv5C1 LEU 21 HA -0.13 0.18 0.97 -0.75 4.35 4.62 2wv5C1 LEU 21 HB2 -0.06 -0.12 0.18 -0.04 1.64 1.60 2wv5C1 LEU 21 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.62 2wv5C1 LEU 21 HG -0.22 -0.04 -0.17 -0.04 1.64 1.18 2wv5C1 LEU 21 HD13 -0.12 0.03 -0.13 -0.04 0.93 0.67 2wv5C1 LEU 21 HD23 -0.58 0.01 -0.13 -0.04 0.89 0.14 2wv5C1 ILE 22 H 0.02 0.87 0.44 -0.55 8.25 9.03 2wv5C1 ILE 22 HA 0.02 0.27 0.91 -0.75 4.18 4.62 2wv5C1 ILE 22 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 2wv5C1 ILE 22 HG12 -0.00 0.07 -0.20 -0.04 1.49 1.31 2wv5C1 ILE 22 HG13 0.01 -0.00 -0.17 -0.04 1.21 1.00 2wv5C1 ILE 22 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.61 2wv5C1 ILE 22 HD13 -0.00 0.03 -0.37 -0.04 0.88 0.50 2wv5C1 LEU 23 H 0.03 0.84 0.16 -0.55 8.37 8.85 2wv5C1 LEU 23 HA 0.05 0.00 0.83 -0.75 4.35 4.48 2wv5C1 LEU 23 HB2 0.07 0.08 -0.05 -0.04 1.64 1.69 2wv5C1 LEU 23 HB3 0.03 0.06 0.15 -0.04 1.64 1.84 2wv5C1 LEU 23 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 2wv5C1 LEU 23 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2wv5C1 LEU 23 HD23 0.02 0.07 -0.09 -0.04 0.89 0.85 2wv5C1 ASP 24 H 0.03 0.13 0.04 -0.55 8.40 8.04 2wv5C1 ASP 24 HA 0.01 0.04 0.33 -0.75 4.63 4.26 2wv5C1 ASP 24 HB2 0.01 0.27 0.36 -0.04 2.71 3.32 2wv5C1 ASP 24 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 2wv5C1 GLY 25 H 0.02 0.05 -0.07 -0.55 8.43 7.89 2wv5C1 GLY 25 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 2wv5C1 GLY 25 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 2wv5C1 LYS 26 H 0.01 0.16 -1.12 -0.55 8.42 6.92 2wv5C1 LYS 26 HA 0.01 0.17 0.91 -0.75 4.32 4.65 2wv5C1 THR 27 H 0.00 0.18 0.11 -0.55 8.28 8.02 2wv5C1 THR 27 HA 0.00 0.14 0.63 -0.75 4.39 4.41 2wv5C1 THR 27 HB -0.00 0.01 0.17 -0.04 4.32 4.45 2wv5C1 THR 27 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 2wv5C1 VAL 28 H 0.01 0.57 0.42 -0.55 8.24 8.68 2wv5C1 VAL 28 HA 0.01 0.19 0.87 -0.75 4.13 4.44 2wv5C1 VAL 28 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2wv5C1 VAL 28 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2wv5C1 VAL 28 HG23 0.04 0.06 -0.12 -0.04 0.95 0.88 2wv5C1 ALA 29 H -0.02 0.24 0.23 -0.55 8.40 8.31 2wv5C1 ALA 29 HA -0.02 0.16 0.69 -0.75 4.34 4.42 2wv5C1 ALA 29 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 2wv5C1 ILE 30 H -0.02 0.25 0.19 -0.55 8.25 8.12 2wv5C1 ILE 30 HA -0.04 0.32 1.13 -0.75 4.18 4.84 2wv5C1 ILE 30 HB 0.00 -0.02 0.10 -0.04 1.89 1.94 2wv5C1 ILE 30 HG12 -0.01 0.07 0.06 -0.04 1.49 1.57 2wv5C1 ILE 30 HG13 -0.01 -0.05 -0.36 -0.04 1.21 0.75 2wv5C1 ILE 30 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2wv5C1 ILE 30 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.69 2wv5C1 CYS 31 H -0.04 0.57 0.38 -0.55 8.50 8.86 2wv5C1 CYS 31 HA 0.04 0.12 0.64 -0.75 4.58 4.63 2wv5C1 CYS 31 HB2 -0.01 0.08 0.22 -0.04 2.97 3.22 2wv5C1 CYS 31 HB3 -0.06 -0.06 -0.17 -0.04 2.97 2.63 2wv5C1 CYS 32 H 0.02 0.53 0.31 -0.55 8.50 8.82 2wv5C1 CYS 32 HA -0.01 0.19 1.10 -0.75 4.58 5.11 2wv5C1 CYS 32 HB2 0.06 -0.04 -0.35 -0.04 2.97 2.60 2wv5C1 CYS 32 HB3 0.03 0.01 -0.02 -0.04 2.97 2.95 2wv5C1 ALA 33 H 0.01 0.39 0.29 -0.55 8.40 8.55 2wv5C1 ALA 33 HA 0.04 0.21 0.81 -0.75 4.34 4.66 2wv5C1 ALA 33 HB3 -0.07 -0.02 -0.08 -0.04 1.41 1.20 2wv5C1 THR 34 H 0.13 0.67 0.34 -0.55 8.28 8.87 2wv5C1 THR 34 HA 0.11 0.22 0.97 -0.75 4.39 4.94 2wv5C1 THR 34 HB 0.14 -0.11 0.16 -0.04 4.32 4.47 2wv5C1 THR 34 HG23 0.10 0.00 -0.18 -0.04 1.22 1.11 2wv5C1 GLY 35 H 0.10 0.66 0.18 -0.55 8.43 8.83 2wv5C1 GLY 35 HA2 -0.40 0.10 0.73 -0.51 4.01 3.93 2wv5C1 GLY 35 HA3 -0.28 0.09 0.35 -0.51 4.01 3.65 2wv5C1 VAL 36 H -0.27 0.36 0.26 -0.55 8.24 8.04 2wv5C1 VAL 36 HA 0.10 0.18 0.89 -0.75 4.13 4.55 2wv5C1 VAL 36 HB 0.13 -0.11 -0.05 -0.04 2.12 2.04 2wv5C1 VAL 36 HG13 0.08 0.03 -0.19 -0.04 0.97 0.84 2wv5C1 VAL 36 HG23 -0.30 0.02 -0.12 -0.04 0.95 0.52 2wv5C1 PHE 37 H -0.41 0.39 0.15 -0.55 8.34 7.92 2wv5C1 PHE 37 HA -0.04 0.12 0.25 -0.75 4.62 4.20 2wv5C1 PHE 37 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.19 2wv5C1 PHE 37 HB3 -0.02 0.06 -0.09 -0.04 3.06 2.97 2wv5C1 PHE 37 HD2 -0.04 -0.03 -0.33 -0.04 7.28 6.84 2wv5C1 PHE 37 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 2wv5C1 PHE 37 HZ -0.07 0.11 -0.30 -0.04 7.32 7.01 2wv5C1 GLY 38 H 0.17 0.16 0.13 -0.55 8.43 8.34 2wv5C1 GLY 38 HA2 0.08 0.06 0.39 -0.51 4.01 4.02 2wv5C1 GLY 38 HA3 0.15 0.03 0.40 -0.51 4.01 4.08 2wv5C1 THR 39 H -0.01 0.14 0.15 -0.55 8.28 8.01 2wv5C1 THR 39 HA -0.07 0.24 0.71 -0.75 4.39 4.51 2wv5C1 THR 39 HB 0.13 -0.03 0.02 -0.04 4.32 4.40 2wv5C1 THR 39 HG23 0.07 -0.03 -0.45 -0.04 1.22 0.77 2wv5C1 ALA 40 H -0.40 0.71 0.10 -0.55 8.40 8.26 2wv5C1 ALA 40 HA -0.11 0.26 0.83 -0.75 4.34 4.56 2wv5C1 ALA 40 HB3 -0.85 -0.02 -0.00 -0.04 1.41 0.49 2wv5C1 TYR 41 H 0.10 0.53 0.24 -0.55 8.29 8.60 2wv5C1 TYR 41 HA -0.07 0.16 0.99 -0.75 4.56 4.88 2wv5C1 TYR 41 HB2 -0.04 -0.02 -0.04 -0.04 3.06 2.92 2wv5C1 TYR 41 HB3 -0.02 -0.01 -0.25 -0.04 2.98 2.66 2wv5C1 TYR 41 HD2 -0.04 0.11 -0.27 -0.04 7.15 6.91 2wv5C1 TYR 41 HE2 -0.02 0.06 -0.13 -0.04 6.85 6.72 2wv5C1 LEU 42 H 0.11 0.97 0.34 -0.55 8.37 9.24 2wv5C1 LEU 42 HA 0.13 0.22 0.83 -0.75 4.35 4.78 2wv5C1 LEU 42 HB2 0.14 0.05 0.20 -0.04 1.64 1.99 2wv5C1 LEU 42 HB3 0.16 -0.05 -0.02 -0.04 1.64 1.68 2wv5C1 LEU 42 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 2wv5C1 LEU 42 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 2wv5C1 LEU 42 HD23 0.17 0.00 -0.18 -0.04 0.89 0.84 2wv5C1 VAL 43 H 0.14 0.77 0.37 -0.55 8.24 8.96 2wv5C1 VAL 43 HA 0.06 0.24 0.97 -0.75 4.13 4.64 2wv5C1 VAL 43 HB -0.08 0.06 0.10 -0.04 2.12 2.16 2wv5C1 VAL 43 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 2wv5C1 VAL 43 HG23 0.18 0.00 -0.23 -0.04 0.95 0.86 2wv5C1 PRO 44 HA 0.13 0.21 0.66 -0.51 4.44 4.93 2wv5C1 PRO 44 HB2 -0.43 -0.08 0.00 -0.04 2.28 1.73 2wv5C1 PRO 44 HB3 0.16 0.02 0.14 -0.04 2.02 2.30 2wv5C1 PRO 44 HG2 -0.07 0.04 -0.06 -0.04 2.03 1.89 2wv5C1 PRO 44 HG3 0.07 -0.01 -0.23 -0.04 2.03 1.82 2wv5C1 PRO 44 HD2 -0.16 0.06 0.18 -0.04 3.68 3.72 2wv5C1 PRO 44 HD3 -0.02 0.36 0.26 -0.04 3.65 4.22 2wv5C1 ARG 45 H 0.18 0.69 0.38 -0.55 8.46 9.16 2wv5C1 ARG 45 HA 0.32 0.14 0.50 -0.75 4.34 4.54 2wv5C1 ARG 45 HB2 0.17 0.05 -0.08 -0.04 1.90 2.01 2wv5C1 ARG 45 HB3 0.17 -0.05 0.12 -0.04 1.80 2.01 2wv5C1 ARG 45 HG2 0.15 -0.02 -0.25 -0.04 1.67 1.51 2wv5C1 ARG 45 HG3 0.22 -0.03 -0.01 -0.04 1.67 1.80 2wv5C1 ARG 45 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.16 2wv5C1 ARG 45 HD3 0.09 0.02 -0.07 -0.04 3.22 3.21 2wv5C1 HIS 46 H 0.33 0.12 -0.00 -0.55 8.41 8.31 2wv5C1 HIS 46 HA 0.06 0.11 0.28 -0.75 4.63 4.33 2wv5C1 HIS 46 HB2 0.01 0.03 0.11 -0.04 3.26 3.37 2wv5C1 HIS 46 HB3 0.02 -0.00 0.08 -0.04 3.20 3.26 2wv5C1 HIS 46 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.84 2wv5C1 HIS 46 HE1 -0.00 0.04 0.11 -0.04 7.75 7.85 2wv5C1 LEU 47 H -0.28 0.19 -1.35 -0.55 8.37 6.38 2wv5C1 LEU 47 HA -0.35 0.03 0.38 -0.75 4.35 3.66 2wv5C1 LEU 47 HB2 -0.47 -0.05 -0.01 -0.04 1.64 1.07 2wv5C1 LEU 47 HB3 -0.81 0.20 0.03 -0.04 1.64 1.02 2wv5C1 LEU 47 HG -0.74 -0.00 -0.35 -0.04 1.64 0.51 2wv5C1 LEU 47 HD13 -0.30 -0.02 -0.11 -0.04 0.93 0.45 2wv5C1 LEU 47 HD23 -0.62 0.01 -0.13 -0.04 0.89 0.10 2wv5C1 PHE 48 H -0.10 0.48 -0.03 -0.55 8.34 8.13 2wv5C1 PHE 48 HA 0.19 0.11 0.41 -0.75 4.62 4.57 2wv5C1 PHE 48 HB2 0.05 0.06 0.03 -0.04 3.15 3.24 2wv5C1 PHE 48 HB3 0.13 -0.01 0.10 -0.04 3.06 3.24 2wv5C1 PHE 48 HD2 0.05 0.07 0.02 -0.04 7.28 7.37 2wv5C1 PHE 48 HE2 -0.17 -0.01 -0.16 -0.04 7.38 6.99 2wv5C1 PHE 48 HZ -0.21 -0.00 -0.17 -0.04 7.32 6.90 2wv5C1 ALA 49 H 0.07 0.14 -0.94 -0.55 8.40 7.13 2wv5C1 ALA 49 HA 0.11 0.08 0.48 -0.75 4.34 4.25 2wv5C1 ALA 49 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 2wv5C1 GLU 50 H 0.07 0.27 -0.26 -0.55 8.60 8.14 2wv5C1 GLU 50 HA 0.06 0.03 0.46 -0.75 4.29 4.08 2wv5C1 GLU 50 HB2 0.07 0.12 -0.01 -0.04 2.09 2.23 2wv5C1 GLU 50 HB3 0.07 0.00 -0.04 -0.04 1.99 1.98 2wv5C1 GLU 50 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 2wv5C1 GLU 50 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.24 2wv5C1 LYS 51 H 0.05 0.09 0.12 -0.55 8.42 8.13 2wv5C1 LYS 51 HA -0.07 0.13 0.61 -0.75 4.32 4.24 2wv5C1 TYR 52 H -0.37 0.37 0.23 -0.55 8.29 7.97 2wv5C1 TYR 52 HA 0.01 0.09 0.55 -0.75 4.56 4.46 2wv5C1 TYR 52 HB2 0.01 -0.06 0.06 -0.04 3.06 3.02 2wv5C1 TYR 52 HB3 -0.01 0.06 -0.38 -0.04 2.98 2.60 2wv5C1 TYR 52 HD2 0.03 -0.01 -0.41 -0.04 7.15 6.72 2wv5C1 TYR 52 HE2 0.15 0.00 -0.12 -0.04 6.85 6.84 2wv5C1 ASP 53 H 0.20 0.49 0.43 -0.55 8.40 8.97 2wv5C1 ASP 53 HA 0.01 0.19 0.88 -0.75 4.63 4.96 2wv5C1 ASP 53 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 2wv5C1 ASP 53 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 2wv5C1 LYS 54 H 0.26 0.20 0.33 -0.55 8.42 8.66 2wv5C1 LYS 54 HA 0.15 0.28 0.77 -0.75 4.32 4.76 2wv5C1 ILE 55 H 0.09 0.74 0.31 -0.55 8.25 8.84 2wv5C1 ILE 55 HA -0.13 0.18 1.10 -0.75 4.18 4.57 2wv5C1 ILE 55 HB 0.03 0.02 0.05 -0.04 1.89 1.95 2wv5C1 ILE 55 HG12 -0.61 0.02 -0.12 -0.04 1.49 0.74 2wv5C1 ILE 55 HG13 -0.41 -0.10 -0.27 -0.04 1.21 0.39 2wv5C1 ILE 55 HG23 -0.22 0.00 -0.30 -0.04 0.93 0.38 2wv5C1 ILE 55 HD13 -0.34 0.02 -0.17 -0.04 0.88 0.34 2wv5C1 MET 56 H -0.08 0.97 0.36 -0.55 8.47 9.18 2wv5C1 MET 56 HA -0.03 0.19 0.52 -0.75 4.52 4.44 2wv5C1 MET 56 HB2 -0.05 -0.00 0.24 -0.04 2.15 2.30 2wv5C1 MET 56 HB3 -0.04 -0.08 -0.11 -0.04 2.03 1.77 2wv5C1 MET 56 HG2 -0.01 -0.03 -0.19 -0.04 2.63 2.35 2wv5C1 MET 56 HG3 -0.02 -0.00 -0.14 -0.04 2.56 2.36 2wv5C1 MET 56 HE3 -0.01 0.04 -0.15 -0.04 2.10 1.94 2wv5C1 LEU 57 H -0.06 0.65 0.19 -0.55 8.37 8.60 2wv5C1 LEU 57 HA -0.14 0.27 1.05 -0.75 4.35 4.77 2wv5C1 LEU 57 HB2 -0.21 -0.02 -0.11 -0.04 1.64 1.25 2wv5C1 LEU 57 HB3 -0.15 0.04 0.15 -0.04 1.64 1.64 2wv5C1 LEU 57 HG -0.29 0.02 -0.27 -0.04 1.64 1.06 2wv5C1 LEU 57 HD13 -0.38 0.02 -0.14 -0.04 0.93 0.38 2wv5C1 LEU 57 HD23 -0.81 -0.00 -0.09 -0.04 0.89 -0.06 2wv5C1 ASP 58 H -0.08 0.77 0.17 -0.55 8.40 8.72 2wv5C1 ASP 58 HA -0.03 0.05 0.36 -0.75 4.63 4.25 2wv5C1 ASP 58 HB2 -0.05 -0.01 -0.16 -0.04 2.71 2.44 2wv5C1 ASP 58 HB3 -0.03 0.15 0.15 -0.04 2.70 2.92 2wv5C1 GLY 59 H -0.03 0.05 -0.32 -0.55 8.43 7.58 2wv5C1 GLY 59 HA2 -0.01 -0.04 0.19 -0.51 4.01 3.64 2wv5C1 GLY 59 HA3 -0.01 0.16 0.48 -0.51 4.01 4.13 2wv5C1 ARG 60 H -0.03 0.33 -0.56 -0.55 8.46 7.66 2wv5C1 ARG 60 HA 0.00 0.13 0.87 -0.75 4.34 4.59 2wv5C1 ARG 60 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 2wv5C1 ARG 60 HB3 -0.01 0.16 0.15 -0.04 1.80 2.06 2wv5C1 ARG 60 HG2 0.02 0.02 -0.38 -0.04 1.67 1.29 2wv5C1 ARG 60 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.60 2wv5C1 ARG 60 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 2wv5C1 ARG 60 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2wv5C1 ALA 61 H 0.01 0.17 0.08 -0.55 8.40 8.12 2wv5C1 ALA 61 HA 0.01 0.06 0.39 -0.75 4.34 4.04 2wv5C1 ALA 61 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 2wv5C1 MET 62 H 0.05 0.35 0.25 -0.55 8.47 8.57 2wv5C1 MET 62 HA 0.06 0.15 0.93 -0.75 4.52 4.91 2wv5C1 MET 62 HB2 0.19 0.03 0.04 -0.04 2.15 2.37 2wv5C1 MET 62 HB3 0.14 -0.02 0.08 -0.04 2.03 2.19 2wv5C1 MET 62 HG2 0.06 0.02 -0.15 -0.04 2.63 2.52 2wv5C1 MET 62 HG3 0.04 0.08 -0.57 -0.04 2.56 2.07 2wv5C1 MET 62 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.00 2wv5C1 THR 63 H 0.02 0.17 0.21 -0.55 8.28 8.13 2wv5C1 THR 63 HA 0.12 0.24 0.96 -0.75 4.39 4.95 2wv5C1 THR 63 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2wv5C1 THR 63 HG23 0.04 0.07 -0.01 -0.04 1.22 1.28 2wv5C1 ASP 64 H 0.03 0.21 0.13 -0.55 8.40 8.23 2wv5C1 ASP 64 HA -0.64 0.10 0.29 -0.75 4.63 3.63 2wv5C1 ASP 64 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.74 2wv5C1 ASP 64 HB3 -0.06 0.07 0.06 -0.04 2.70 2.73 2wv5C1 SER 65 H -0.12 0.02 -0.32 -0.55 8.46 7.49 2wv5C1 SER 65 HA -0.06 0.18 0.54 -0.75 4.49 4.39 2wv5C1 SER 65 HB2 -0.01 0.04 0.15 -0.04 3.95 4.08 2wv5C1 SER 65 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 2wv5C1 ASP 66 H -0.38 0.52 -0.31 -0.55 8.40 7.68 2wv5C1 ASP 66 HA 0.16 0.13 0.77 -0.75 4.63 4.94 2wv5C1 ASP 66 HB2 -0.09 0.14 0.12 -0.04 2.71 2.84 2wv5C1 ASP 66 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 2wv5C1 TYR 67 H -0.69 0.44 -0.09 -0.55 8.29 7.40 2wv5C1 TYR 67 HA -0.72 0.14 0.71 -0.75 4.56 3.94 2wv5C1 TYR 67 HB2 -0.10 0.03 -0.22 -0.04 3.06 2.73 2wv5C1 TYR 67 HB3 -0.14 0.02 -0.25 -0.04 2.98 2.56 2wv5C1 TYR 67 HD2 -0.08 0.02 -0.50 -0.04 7.15 6.56 2wv5C1 TYR 67 HE2 0.00 -0.03 -0.26 -0.04 6.85 6.52 2wv5C1 ARG 68 H 0.08 0.62 0.30 -0.55 8.46 8.91 2wv5C1 ARG 68 HA -0.04 0.16 0.88 -0.75 4.34 4.59 2wv5C1 ARG 68 HB2 0.12 -0.00 0.09 -0.04 1.90 2.06 2wv5C1 ARG 68 HB3 -0.42 -0.03 0.02 -0.04 1.80 1.33 2wv5C1 VAL 69 H -0.26 0.19 0.09 -0.55 8.24 7.71 2wv5C1 VAL 69 HA -0.11 0.42 1.20 -0.75 4.13 4.89 2wv5C1 VAL 69 HB -0.38 -0.03 0.12 -0.04 2.12 1.78 2wv5C1 VAL 69 HG13 -0.43 -0.01 -0.25 -0.04 0.97 0.24 2wv5C1 VAL 69 HG23 -0.52 -0.00 -0.26 -0.04 0.95 0.13 2wv5C1 PHE 70 H 0.21 0.45 0.22 -0.55 8.34 8.67 2wv5C1 PHE 70 HA -0.16 0.09 0.74 -0.75 4.62 4.54 2wv5C1 PHE 70 HB2 -0.28 -0.04 0.10 -0.04 3.15 2.88 2wv5C1 PHE 70 HB3 -0.28 0.05 0.07 -0.04 3.06 2.85 2wv5C1 PHE 70 HD2 -0.14 0.05 0.02 -0.04 7.28 7.17 2wv5C1 PHE 70 HE2 0.07 0.01 -0.05 -0.04 7.38 7.38 2wv5C1 PHE 70 HZ 0.16 0.04 -0.06 -0.04 7.32 7.42 2wv5C1 GLU 71 H -0.09 0.16 0.22 -0.55 8.60 8.33 2wv5C1 GLU 71 HA -0.14 0.16 0.97 -0.75 4.29 4.53 2wv5C1 GLU 71 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 2wv5C1 GLU 71 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 2wv5C1 GLU 71 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2wv5C1 GLU 71 HG3 -0.08 0.03 -0.28 -0.04 2.34 1.97 2wv5C1 PHE 72 H 0.10 0.28 0.23 -0.55 8.34 8.40 2wv5C1 PHE 72 HA 0.04 0.16 0.93 -0.75 4.62 5.00 2wv5C1 PHE 72 HB2 0.06 0.05 0.18 -0.04 3.15 3.40 2wv5C1 PHE 72 HB3 0.05 -0.03 0.03 -0.04 3.06 3.07 2wv5C1 PHE 72 HD2 0.04 0.20 0.04 -0.04 7.28 7.52 2wv5C1 PHE 72 HE2 -0.00 0.08 -0.16 -0.04 7.38 7.26 2wv5C1 PHE 72 HZ -0.02 -0.00 -0.18 -0.04 7.32 7.08 2wv5C1 GLU 73 H 0.19 0.22 0.18 -0.55 8.60 8.65 2wv5C1 GLU 73 HA 0.10 0.33 1.00 -0.75 4.29 4.97 2wv5C1 GLU 73 HB2 0.07 -0.00 -0.06 -0.04 2.09 2.06 2wv5C1 GLU 73 HB3 0.07 -0.04 0.03 -0.04 1.99 2.02 2wv5C1 GLU 73 HG2 0.05 -0.05 -0.31 -0.04 2.34 1.99 2wv5C1 GLU 73 HG3 0.06 -0.00 -0.31 -0.04 2.34 2.04 2wv5C1 ILE 74 H 0.09 0.81 0.36 -0.55 8.25 8.96 2wv5C1 ILE 74 HA 0.07 0.18 1.11 -0.75 4.18 4.79 2wv5C1 ILE 74 HB 0.10 0.03 -0.04 -0.04 1.89 1.93 2wv5C1 ILE 74 HG12 0.09 0.13 0.04 -0.04 1.49 1.71 2wv5C1 ILE 74 HG13 0.08 -0.05 -0.07 -0.04 1.21 1.12 2wv5C1 ILE 74 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 2wv5C1 ILE 74 HD13 0.11 -0.02 -0.24 -0.04 0.88 0.69 2wv5C1 LYS 75 H 0.06 0.15 0.15 -0.55 8.42 8.22 2wv5C1 LYS 75 HA 0.05 0.17 0.44 -0.75 4.32 4.22 2wv5C1 VAL 76 H 0.04 0.68 0.16 -0.55 8.24 8.57 2wv5C1 VAL 76 HA 0.07 0.08 0.96 -0.75 4.13 4.49 2wv5C1 VAL 76 HB 0.06 -0.03 -0.10 -0.04 2.12 2.01 2wv5C1 VAL 76 HG13 0.03 0.03 0.05 -0.04 0.97 1.05 2wv5C1 VAL 76 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.77 2wv5C1 LYS 77 H 0.04 0.13 0.02 -0.55 8.42 8.06 2wv5C1 LYS 77 HA 0.03 0.00 0.32 -0.75 4.32 3.93 2wv5C1 GLY 78 H 0.03 0.06 -0.12 -0.55 8.43 7.85 2wv5C1 GLY 78 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2wv5C1 GLY 78 HA3 0.02 0.14 0.58 -0.51 4.01 4.24 2wv5C1 GLN 79 H 0.02 0.37 -0.03 -0.55 8.47 8.29 2wv5C1 GLN 79 HA 0.02 0.02 0.41 -0.75 4.36 4.05 2wv5C1 GLN 79 HB2 0.02 0.06 -0.00 -0.04 2.15 2.18 2wv5C1 GLN 79 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2wv5C1 GLN 79 HG2 0.02 0.15 0.07 -0.04 2.40 2.59 2wv5C1 GLN 79 HG3 0.02 0.00 -0.09 -0.04 2.39 2.28 2wv5C1 GLN 79 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 2wv5C1 GLN 79 HE22 0.01 0.14 0.11 -0.04 7.69 7.92 2wv5C1 ASP 80 H 0.03 0.11 0.13 -0.55 8.40 8.13 2wv5C1 ASP 80 HA 0.04 0.13 0.70 -0.75 4.63 4.75 2wv5C1 ASP 80 HB2 0.03 -0.01 0.02 -0.04 2.71 2.72 2wv5C1 ASP 80 HB3 0.05 -0.01 -0.18 -0.04 2.70 2.52 2wv5C1 MET 81 H 0.05 0.75 0.32 -0.55 8.47 9.04 2wv5C1 MET 81 HA 0.04 0.22 1.00 -0.75 4.52 5.03 2wv5C1 MET 81 HB2 0.05 0.01 0.06 -0.04 2.15 2.22 2wv5C1 MET 81 HB3 0.04 0.03 0.03 -0.04 2.03 2.08 2wv5C1 MET 81 HG2 0.02 0.04 -0.07 -0.04 2.63 2.58 2wv5C1 MET 81 HG3 0.03 0.02 -0.35 -0.04 2.56 2.22 2wv5C1 MET 81 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.93 2wv5C1 LEU 82 H 0.04 0.18 0.16 -0.55 8.37 8.21 2wv5C1 LEU 82 HA 0.08 0.20 0.84 -0.75 4.35 4.71 2wv5C1 LEU 82 HB2 0.04 -0.04 0.15 -0.04 1.64 1.76 2wv5C1 LEU 82 HB3 0.06 0.00 0.11 -0.04 1.64 1.77 2wv5C1 LEU 82 HG 0.06 0.07 -0.02 -0.04 1.64 1.71 2wv5C1 LEU 82 HD13 0.05 0.04 -0.12 -0.04 0.93 0.86 2wv5C1 LEU 82 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2wv5C1 SER 83 H 0.14 0.63 0.39 -0.55 8.46 9.07 2wv5C1 SER 83 HA 0.11 0.07 0.46 -0.75 4.49 4.38 2wv5C1 SER 83 HB2 0.15 0.01 0.05 -0.04 3.95 4.11 2wv5C1 SER 83 HB3 0.25 0.07 0.18 -0.04 3.93 4.39 2wv5C1 ASP 84 H 0.10 0.21 0.19 -0.55 8.40 8.36 2wv5C1 ASP 84 HA 0.13 0.14 0.58 -0.75 4.63 4.73 2wv5C1 ASP 84 HB2 0.06 0.06 0.14 -0.04 2.71 2.92 2wv5C1 ASP 84 HB3 0.10 0.02 0.08 -0.04 2.70 2.85 2wv5C1 ALA 85 H 0.19 0.05 -0.54 -0.55 8.40 7.54 2wv5C1 ALA 85 HA 0.19 0.18 0.81 -0.75 4.34 4.77 2wv5C1 ALA 85 HB3 0.20 0.01 -0.01 -0.04 1.41 1.57 2wv5C1 ALA 86 H 0.18 0.61 0.25 -0.55 8.40 8.90 2wv5C1 ALA 86 HA 0.08 0.15 0.89 -0.75 4.34 4.71 2wv5C1 ALA 86 HB3 0.16 0.01 -0.11 -0.04 1.41 1.43 2wv5C1 LEU 87 H -0.04 0.69 0.26 -0.55 8.37 8.73 2wv5C1 LEU 87 HA 0.10 0.28 1.03 -0.75 4.35 5.01 2wv5C1 LEU 87 HB2 0.06 -0.03 -0.06 -0.04 1.64 1.57 2wv5C1 LEU 87 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 2wv5C1 LEU 87 HG -0.00 -0.02 -0.29 -0.04 1.64 1.29 2wv5C1 LEU 87 HD13 -0.05 0.09 -0.28 -0.04 0.93 0.65 2wv5C1 LEU 87 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 2wv5C1 MET 88 H 0.09 0.88 0.35 -0.55 8.47 9.24 2wv5C1 MET 88 HA 0.01 0.27 0.95 -0.75 4.52 5.00 2wv5C1 MET 88 HB2 0.07 -0.03 -0.05 -0.04 2.15 2.09 2wv5C1 MET 88 HB3 0.05 -0.03 0.16 -0.04 2.03 2.17 2wv5C1 MET 88 HG2 -0.17 0.00 -0.24 -0.04 2.63 2.18 2wv5C1 MET 88 HG3 -0.37 0.02 -0.16 -0.04 2.56 2.01 2wv5C1 MET 88 HE3 -0.38 -0.00 -0.17 -0.04 2.10 1.51 2wv5C1 VAL 89 H 0.15 0.63 0.31 -0.55 8.24 8.77 2wv5C1 VAL 89 HA 0.08 0.20 0.91 -0.75 4.13 4.56 2wv5C1 VAL 89 HB 0.32 -0.06 0.15 -0.04 2.12 2.49 2wv5C1 VAL 89 HG13 0.13 0.02 -0.17 -0.04 0.97 0.92 2wv5C1 VAL 89 HG23 0.13 0.00 -0.12 -0.04 0.95 0.92 2wv5C1 LEU 90 H 0.13 0.69 0.26 -0.55 8.37 8.90 2wv5C1 LEU 90 HA 0.03 0.06 0.67 -0.75 4.35 4.35 2wv5C1 LEU 90 HB2 0.13 -0.05 -0.02 -0.04 1.64 1.65 2wv5C1 LEU 90 HB3 0.09 0.09 0.07 -0.04 1.64 1.85 2wv5C1 LEU 90 HG 0.17 0.13 0.05 -0.04 1.64 1.96 2wv5C1 LEU 90 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 2wv5C1 LEU 90 HD23 0.08 -0.04 -0.13 -0.04 0.89 0.76 2wv5C1 HIS 91 H -0.17 0.66 0.34 -0.55 8.41 8.71 2wv5C1 HIS 91 HA 0.08 0.04 0.45 -0.75 4.63 4.45 2wv5C1 HIS 91 HB2 0.04 -0.06 0.20 -0.04 3.26 3.41 2wv5C1 HIS 91 HB3 0.04 -0.05 0.04 -0.04 3.20 3.19 2wv5C1 HIS 91 HD2 0.07 -0.01 -0.11 -0.04 6.97 6.88 2wv5C1 HIS 91 HE1 -0.07 0.06 -0.22 -0.04 7.75 7.48 2wv5C1 ARG 92 H 0.14 0.16 0.12 -0.55 8.46 8.34 2wv5C1 ARG 92 HA 0.09 0.16 0.84 -0.75 4.34 4.68 2wv5C1 ARG 92 HB2 0.08 -0.01 0.07 -0.04 1.90 1.99 2wv5C1 ARG 92 HB3 0.06 -0.01 0.04 -0.04 1.80 1.86 2wv5C1 GLY 93 H 0.07 0.23 0.12 -0.55 8.43 8.31 2wv5C1 GLY 93 HA2 0.07 0.03 0.35 -0.51 4.01 3.96 2wv5C1 GLY 93 HA3 0.10 0.13 0.30 -0.51 4.01 4.03 2wv5C1 ASN 94 H 0.08 0.17 0.09 -0.55 8.53 8.33 2wv5C1 ASN 94 HA 0.05 0.01 0.62 -0.75 4.76 4.68 2wv5C1 ASN 94 HB2 0.07 0.03 0.16 -0.04 2.88 3.10 2wv5C1 ASN 94 HB3 0.05 0.08 0.03 -0.04 2.79 2.90 2wv5C1 ASN 94 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2wv5C1 ASN 94 HD22 0.05 0.05 0.05 -0.04 7.74 7.85 2wv5C1 LYS 95 H 0.04 0.05 0.18 -0.55 8.42 8.13 2wv5C1 LYS 95 HA 0.02 0.20 0.25 -0.75 4.32 4.03 2wv5C1 VAL 96 H -0.02 0.28 0.18 -0.55 8.24 8.12 2wv5C1 VAL 96 HA 0.00 0.21 0.81 -0.75 4.13 4.39 2wv5C1 VAL 96 HB -0.06 0.01 -0.06 -0.04 2.12 1.97 2wv5C1 VAL 96 HG13 -0.11 0.05 -0.08 -0.04 0.97 0.78 2wv5C1 VAL 96 HG23 -0.20 0.08 -0.39 -0.04 0.95 0.40 2wv5C1 ARG 97 H 0.01 0.20 0.03 -0.55 8.46 8.15 2wv5C1 ARG 97 HA 0.04 0.01 0.48 -0.75 4.34 4.12 2wv5C1 ASP 98 H 0.06 0.11 0.21 -0.55 8.40 8.23 2wv5C1 ASP 98 HA 0.14 0.26 0.59 -0.75 4.63 4.86 2wv5C1 ASP 98 HB2 0.07 -0.00 0.23 -0.04 2.71 2.97 2wv5C1 ASP 98 HB3 0.05 -0.01 0.24 -0.04 2.70 2.94 2wv5C1 ILE 99 H 0.17 0.67 0.41 -0.55 8.25 8.95 2wv5C1 ILE 99 HA 0.24 0.19 0.98 -0.75 4.18 4.83 2wv5C1 ILE 99 HB 0.24 -0.12 0.15 -0.04 1.89 2.12 2wv5C1 ILE 99 HG12 0.15 0.24 0.21 -0.04 1.49 2.05 2wv5C1 ILE 99 HG13 0.32 -0.12 -0.11 -0.04 1.21 1.27 2wv5C1 ILE 99 HG23 0.10 0.09 -0.20 -0.04 0.93 0.88 2wv5C1 ILE 99 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 2wv5C1 THR 100 H 0.16 0.20 0.02 -0.55 8.28 8.11 2wv5C1 THR 100 HA 0.30 0.08 0.36 -0.75 4.39 4.38 2wv5C1 THR 100 HB 0.01 0.00 -0.06 -0.04 4.32 4.24 2wv5C1 THR 100 HG23 0.12 0.04 -0.09 -0.04 1.22 1.26 2wv5C1 LYS 101 H 0.01 0.14 -0.32 -0.55 8.42 7.70 2wv5C1 LYS 101 HA -0.02 0.07 0.41 -0.75 4.32 4.02 2wv5C1 LYS 101 HB2 -0.13 0.01 0.12 -0.04 1.87 1.83 2wv5C1 LYS 101 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 2wv5C1 LYS 101 HG2 -0.29 -0.01 -0.08 -0.04 1.46 1.04 2wv5C1 LYS 101 HG3 -0.73 0.05 -0.29 -0.04 1.46 0.44 2wv5C1 LYS 101 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.47 2wv5C1 LYS 101 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.53 2wv5C1 LYS 101 HE2 -0.25 -0.01 -0.05 -0.04 2.99 2.65 2wv5C1 LYS 101 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2wv5C1 HIS 102 H 0.17 0.40 -0.56 -0.55 8.41 7.88 2wv5C1 HIS 102 HA 0.05 0.19 0.83 -0.75 4.63 4.95 2wv5C1 HIS 102 HB2 0.01 0.20 0.12 -0.04 3.26 3.56 2wv5C1 HIS 102 HB3 -0.04 -0.15 0.22 -0.04 3.20 3.18 2wv5C1 HIS 102 HD2 0.05 0.03 0.06 -0.04 6.97 7.06 2wv5C1 HIS 102 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2wv5C1 PHE 103 H 0.34 0.38 -0.16 -0.55 8.34 8.34 2wv5C1 PHE 103 HA 0.19 0.29 0.84 -0.75 4.62 5.18 2wv5C1 PHE 103 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 2wv5C1 PHE 103 HB3 0.06 -0.01 0.12 -0.04 3.06 3.18 2wv5C1 PHE 103 HD2 0.07 0.14 -0.01 -0.04 7.28 7.44 2wv5C1 PHE 103 HE2 0.06 -0.05 -0.21 -0.04 7.38 7.14 2wv5C1 PHE 103 HZ 0.05 -0.03 -0.17 -0.04 7.32 7.13 2wv5C1 ARG 104 H 0.29 0.33 0.25 -0.55 8.46 8.78 2wv5C1 ARG 104 HA 0.01 0.24 0.85 -0.75 4.34 4.70 2wv5C1 ARG 104 HB2 -0.16 0.04 0.05 -0.04 1.90 1.79 2wv5C1 ARG 104 HB3 -0.20 -0.16 0.20 -0.04 1.80 1.61 2wv5C1 ARG 104 HG2 -0.09 0.31 -0.47 -0.04 1.67 1.38 2wv5C1 ARG 104 HG3 -0.35 0.02 -0.30 -0.04 1.67 1.01 2wv5C1 ARG 104 HD2 -0.98 -0.06 -0.06 -0.04 3.22 2.08 2wv5C1 ARG 104 HD3 -0.32 -0.04 -0.01 -0.04 3.22 2.80 2wv5C1 ASP 105 H -0.06 0.21 0.19 -0.55 8.40 8.20 2wv5C1 ASP 105 HA -0.01 0.11 1.03 -0.75 4.63 5.00 2wv5C1 ASP 105 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 2wv5C1 ASP 105 HB3 -0.03 0.06 0.19 -0.04 2.70 2.87 2wv5C1 THR 106 H -0.08 0.17 0.03 -0.55 8.28 7.85 2wv5C1 THR 106 HA -0.09 0.21 0.75 -0.75 4.39 4.51 2wv5C1 THR 106 HB -0.10 0.05 -0.05 -0.04 4.32 4.18 2wv5C1 THR 106 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.93 2wv5C1 ALA 107 H -0.16 0.21 0.03 -0.55 8.40 7.93 2wv5C1 ALA 107 HA -0.10 0.09 0.43 -0.75 4.34 4.01 2wv5C1 ALA 107 HB3 -0.25 0.02 0.12 -0.04 1.41 1.26 2wv5C1 ARG 108 H -0.11 0.98 -0.26 -0.55 8.46 8.51 2wv5C1 ARG 108 HA -0.11 0.03 0.19 -0.75 4.34 3.70 2wv5C1 ARG 108 HB2 -0.35 0.03 0.09 -0.04 1.90 1.63 2wv5C1 ARG 108 HB3 -0.42 -0.00 -0.08 -0.04 1.80 1.26 2wv5C1 MET 109 H -0.02 -0.10 -0.80 -0.55 8.47 7.00 2wv5C1 MET 109 HA 0.07 0.01 0.19 -0.75 4.52 4.03 2wv5C1 MET 109 HB2 -0.26 0.01 -0.14 -0.04 2.15 1.72 2wv5C1 MET 109 HB3 -0.03 -0.00 -0.14 -0.04 2.03 1.81 2wv5C1 MET 109 HG2 0.12 -0.03 -0.11 -0.04 2.63 2.56 2wv5C1 MET 109 HG3 -0.52 -0.02 -0.11 -0.04 2.56 1.86 2wv5C1 MET 109 HE3 0.10 0.02 -0.10 -0.04 2.10 2.09 2wv5C1 LYS 110 H 0.07 0.16 0.02 -0.55 8.42 8.11 2wv5C1 LYS 110 HA 0.05 0.12 0.82 -0.75 4.32 4.55 2wv5C1 LYS 111 H 0.10 0.11 0.06 -0.55 8.42 8.13 2wv5C1 LYS 111 HA 0.16 0.18 0.36 -0.75 4.32 4.26 2wv5C1 LYS 111 HB2 0.10 -0.01 0.15 -0.04 1.87 2.07 2wv5C1 LYS 111 HB3 0.07 -0.06 0.09 -0.04 1.79 1.84 2wv5C1 LYS 111 HG2 0.06 0.00 -0.15 -0.04 1.46 1.33 2wv5C1 LYS 111 HG3 0.08 0.08 0.12 -0.04 1.46 1.70 2wv5C1 LYS 111 HD2 0.07 -0.04 -0.03 -0.04 1.69 1.65 2wv5C1 LYS 111 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 2wv5C1 LYS 111 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2wv5C1 LYS 111 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2wv5C1 GLY 112 H 0.10 0.90 0.39 -0.55 8.43 9.27 2wv5C1 GLY 112 HA2 0.05 -0.06 0.42 -0.51 4.01 3.91 2wv5C1 GLY 112 HA3 0.05 0.10 0.68 -0.51 4.01 4.33 2wv5C1 THR 113 H 0.09 0.26 -0.07 -0.55 8.28 8.02 2wv5C1 THR 113 HA 0.04 0.18 0.71 -0.75 4.39 4.57 2wv5C1 THR 113 HB 0.05 0.06 0.17 -0.04 4.32 4.56 2wv5C1 THR 113 HG23 0.05 0.09 0.09 -0.04 1.22 1.41 2wv5C1 PRO 114 HA 0.00 0.16 0.58 -0.51 4.44 4.67 2wv5C1 PRO 114 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 2wv5C1 PRO 114 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2wv5C1 PRO 114 HG2 0.00 0.04 0.12 -0.04 2.03 2.16 2wv5C1 PRO 114 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 2wv5C1 PRO 114 HD2 0.02 0.12 0.28 -0.04 3.68 4.06 2wv5C1 PRO 114 HD3 0.02 0.19 0.33 -0.04 3.65 4.15 2wv5C1 VAL 115 H -0.03 0.41 0.35 -0.55 8.24 8.42 2wv5C1 VAL 115 HA -0.10 0.30 0.97 -0.75 4.13 4.55 2wv5C1 VAL 115 HB -0.08 -0.06 -0.23 -0.04 2.12 1.70 2wv5C1 VAL 115 HG13 -0.38 -0.01 -0.36 -0.04 0.97 0.18 2wv5C1 VAL 115 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 2wv5C1 VAL 116 H -0.20 0.60 0.28 -0.55 8.24 8.36 2wv5C1 VAL 116 HA -0.25 0.34 1.13 -0.75 4.13 4.59 2wv5C1 VAL 116 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 2wv5C1 VAL 116 HG13 -0.23 -0.02 -0.24 -0.04 0.97 0.45 2wv5C1 VAL 116 HG23 -0.12 -0.01 -0.12 -0.04 0.95 0.67 2wv5C1 GLY 117 H -0.83 0.76 0.36 -0.55 8.43 8.18 2wv5C1 GLY 117 HA2 -0.60 0.24 1.04 -0.51 4.01 4.18 2wv5C1 GLY 117 HA3 -2.01 -0.04 0.26 -0.51 4.01 1.70 2wv5C1 VAL 118 H -0.30 0.83 0.23 -0.55 8.24 8.46 2wv5C1 VAL 118 HA -0.25 0.22 1.12 -0.75 4.13 4.47 2wv5C1 VAL 118 HB -0.12 -0.11 0.13 -0.04 2.12 1.97 2wv5C1 VAL 118 HG13 -0.10 0.02 -0.14 -0.04 0.97 0.71 2wv5C1 VAL 118 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.55 2wv5C1 VAL 119 H -0.18 0.67 0.35 -0.55 8.24 8.54 2wv5C1 VAL 119 HA -0.09 0.19 0.98 -0.75 4.13 4.45 2wv5C1 VAL 119 HB -0.25 0.01 -0.08 -0.04 2.12 1.76 2wv5C1 VAL 119 HG13 -0.10 0.03 -0.15 -0.04 0.97 0.71 2wv5C1 VAL 119 HG23 -0.63 -0.00 -0.27 -0.04 0.95 0.01 2wv5C1 ASN 120 H -0.03 0.13 -0.11 -0.55 8.53 7.97 2wv5C1 ASN 120 HA -0.03 0.37 0.39 -0.75 4.76 4.74 2wv5C1 ASN 120 HB2 -0.03 0.17 -0.05 -0.04 2.88 2.93 2wv5C1 ASN 120 HB3 -0.01 -0.07 -0.24 -0.04 2.79 2.43 2wv5C1 ASN 120 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 2wv5C1 ASN 120 HD22 -0.00 -0.07 -0.49 -0.04 7.74 7.13 2wv5C1 ASN 121 H 0.00 0.36 0.18 -0.55 8.53 8.52 2wv5C1 ASN 121 HA -0.00 0.17 0.81 -0.75 4.76 4.98 2wv5C1 ASN 121 HB2 0.02 -0.10 0.27 -0.04 2.88 3.03 2wv5C1 ASN 121 HB3 0.02 0.28 -0.11 -0.04 2.79 2.95 2wv5C1 ASN 121 HD21 0.20 -0.06 -0.30 -0.04 7.03 6.83 2wv5C1 ASN 121 HD22 0.11 0.45 -0.20 -0.04 7.74 8.07 2wv5C1 ALA 122 H 0.00 0.25 0.19 -0.55 8.40 8.29 2wv5C1 ALA 122 HA 0.00 0.13 0.44 -0.75 4.34 4.17 2wv5C1 ALA 122 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2wv5C1 ASP 123 H 0.03 -0.04 -0.43 -0.55 8.40 7.41 2wv5C1 ASP 123 HA 0.02 0.22 0.73 -0.75 4.63 4.84 2wv5C1 ASP 123 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.69 2wv5C1 ASP 123 HB3 0.07 -0.05 0.00 -0.04 2.70 2.69 2wv5C1 VAL 124 H 0.05 -0.00 -0.09 -0.55 8.24 7.65 2wv5C1 VAL 124 HA 0.04 0.24 0.75 -0.75 4.13 4.40 2wv5C1 VAL 124 HB 0.06 0.03 0.02 -0.04 2.12 2.19 2wv5C1 VAL 124 HG13 0.11 -0.01 -0.29 -0.04 0.97 0.74 2wv5C1 VAL 124 HG23 0.10 -0.00 -0.29 -0.04 0.95 0.72 2wv5C1 GLY 125 H 0.02 0.26 0.01 -0.55 8.43 8.17 2wv5C1 GLY 125 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 2wv5C1 GLY 125 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 2wv5C1 ARG 126 H -0.01 0.12 0.20 -0.55 8.46 8.21 2wv5C1 ARG 126 HA -0.04 0.27 0.87 -0.75 4.34 4.68 2wv5C1 ARG 126 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.93 2wv5C1 ARG 126 HB3 -0.04 0.04 0.07 -0.04 1.80 1.83 2wv5C1 ARG 126 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.51 2wv5C1 ARG 126 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 2wv5C1 ARG 126 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.12 2wv5C1 ARG 126 HD3 -0.02 0.10 0.06 -0.04 3.22 3.31 2wv5C1 LEU 127 H -0.08 0.49 0.23 -0.55 8.37 8.46 2wv5C1 LEU 127 HA -0.04 0.10 0.66 -0.75 4.35 4.31 2wv5C1 LEU 127 HB2 -0.02 0.17 -0.26 -0.04 1.64 1.49 2wv5C1 LEU 127 HB3 -0.09 -0.07 -0.26 -0.04 1.64 1.18 2wv5C1 LEU 127 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 2wv5C1 LEU 127 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 2wv5C1 LEU 127 HD23 -0.12 -0.01 -0.58 -0.04 0.89 0.13 2wv5C1 ILE 128 H -0.05 0.26 0.19 -0.55 8.25 8.10 2wv5C1 ILE 128 HA -0.22 0.38 1.05 -0.75 4.18 4.63 2wv5C1 ILE 128 HB -0.08 -0.04 0.08 -0.04 1.89 1.81 2wv5C1 ILE 128 HG12 -0.10 -0.07 -0.42 -0.04 1.49 0.86 2wv5C1 ILE 128 HG13 -0.09 -0.03 -0.08 -0.04 1.21 0.97 2wv5C1 ILE 128 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.61 2wv5C1 ILE 128 HD13 -0.15 0.02 0.00 -0.04 0.88 0.71 2wv5C1 PHE 129 H -0.55 0.46 0.29 -0.55 8.34 7.99 2wv5C1 PHE 129 HA -0.04 0.20 1.00 -0.75 4.62 5.03 2wv5C1 PHE 129 HB2 0.01 0.01 0.06 -0.04 3.15 3.20 2wv5C1 PHE 129 HB3 -0.02 0.04 -0.08 -0.04 3.06 2.96 2wv5C1 PHE 129 HD2 -0.19 0.06 -0.36 -0.04 7.28 6.75 2wv5C1 PHE 129 HE2 -0.24 0.02 -0.28 -0.04 7.38 6.84 2wv5C1 PHE 129 HZ -0.20 -0.01 -0.22 -0.04 7.32 6.85 2wv5C1 SER 130 H 0.12 0.17 0.22 -0.55 8.46 8.43 2wv5C1 SER 130 HA -0.02 0.46 1.22 -0.75 4.49 5.39 2wv5C1 SER 130 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 2wv5C1 SER 130 HB3 -0.03 -0.03 -0.01 -0.04 3.93 3.82 2wv5C1 GLY 131 H 0.01 0.42 0.39 -0.55 8.43 8.70 2wv5C1 GLY 131 HA2 0.05 0.00 0.47 -0.51 4.01 4.02 2wv5C1 GLY 131 HA3 0.09 0.33 0.57 -0.51 4.01 4.49 2wv5C1 GLU 132 H 0.05 0.34 0.31 -0.55 8.60 8.75 2wv5C1 GLU 132 HA 0.05 0.30 0.81 -0.75 4.29 4.69 2wv5C1 GLU 132 HB2 0.03 -0.10 0.13 -0.04 2.09 2.12 2wv5C1 GLU 132 HB3 0.05 0.04 -0.04 -0.04 1.99 2.00 2wv5C1 GLU 132 HG2 0.03 0.20 -0.04 -0.04 2.34 2.49 2wv5C1 GLU 132 HG3 0.03 -0.07 -0.08 -0.04 2.34 2.18 2wv5C1 ALA 133 H 0.11 0.58 0.10 -0.55 8.40 8.64 2wv5C1 ALA 133 HA 0.12 0.07 0.48 -0.75 4.34 4.25 2wv5C1 ALA 133 HB3 0.47 -0.01 -0.00 -0.04 1.41 1.83 2wv5C1 LEU 134 H -0.21 0.73 0.31 -0.55 8.37 8.65 2wv5C1 LEU 134 HA 0.03 0.11 0.71 -0.75 4.35 4.45 2wv5C1 LEU 134 HB2 -0.22 -0.03 -0.47 -0.04 1.64 0.88 2wv5C1 LEU 134 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.55 2wv5C1 LEU 134 HG -0.10 -0.08 -0.16 -0.04 1.64 1.26 2wv5C1 LEU 134 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2wv5C1 LEU 134 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 2wv5C1 THR 135 H 0.02 0.08 0.10 -0.55 8.28 7.93 2wv5C1 THR 135 HA 0.34 0.24 0.86 -0.75 4.39 5.08 2wv5C1 THR 135 HB 0.18 -0.11 0.23 -0.04 4.32 4.58 2wv5C1 THR 135 HG23 0.12 0.01 -0.08 -0.04 1.22 1.23 2wv5C1 TYR 136 H 0.31 0.14 0.17 -0.55 8.29 8.37 2wv5C1 TYR 136 HA 0.32 0.20 0.82 -0.75 4.56 5.14 2wv5C1 TYR 136 HB2 0.12 0.02 0.07 -0.04 3.06 3.22 2wv5C1 TYR 136 HB3 0.10 -0.01 0.07 -0.04 2.98 3.10 2wv5C1 TYR 136 HD2 0.12 -0.01 -0.07 -0.04 7.15 7.14 2wv5C1 TYR 136 HE2 0.08 0.01 -0.16 -0.04 6.85 6.74 2wv5C1 LYS 137 H -0.98 0.60 0.17 -0.55 8.42 7.65 2wv5C1 LYS 137 HA -0.14 0.14 0.78 -0.75 4.32 4.34 2wv5C1 LYS 137 HB2 -0.11 -0.04 -0.13 -0.04 1.87 1.55 2wv5C1 LYS 137 HB3 -0.10 0.03 -0.29 -0.04 1.79 1.39 2wv5C1 LYS 137 HG2 0.04 -0.03 -0.64 -0.04 1.46 0.79 2wv5C1 LYS 137 HG3 0.15 -0.04 -0.26 -0.04 1.46 1.27 2wv5C1 LYS 137 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 2wv5C1 LYS 137 HD3 0.01 0.13 0.04 -0.04 1.68 1.82 2wv5C1 LYS 137 HE2 0.06 -0.03 -0.14 -0.04 2.99 2.83 2wv5C1 LYS 137 HE3 0.14 -0.04 -0.13 -0.04 2.99 2.92 2wv5C1 ASP 138 H -0.10 0.19 0.06 -0.55 8.40 8.01 2wv5C1 ASP 138 HA -0.05 0.03 0.48 -0.75 4.63 4.34 2wv5C1 ASP 138 HB2 0.00 -0.00 0.16 -0.04 2.71 2.82 2wv5C1 ASP 138 HB3 0.04 0.03 0.04 -0.04 2.70 2.76 2wv5C1 ILE 139 H -0.06 0.14 -0.05 -0.55 8.25 7.73 2wv5C1 ILE 139 HA -0.06 0.29 0.88 -0.75 4.18 4.54 2wv5C1 ILE 139 HB -0.02 -0.06 -0.03 -0.04 1.89 1.74 2wv5C1 ILE 139 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.40 2wv5C1 ILE 139 HG13 -0.00 -0.14 -0.47 -0.04 1.21 0.56 2wv5C1 ILE 139 HG23 -0.04 0.01 -0.31 -0.04 0.93 0.55 2wv5C1 ILE 139 HD13 0.00 0.02 -0.12 -0.04 0.88 0.74 2wv5C1 VAL 140 H -0.10 0.57 0.20 -0.55 8.24 8.37 2wv5C1 VAL 140 HA -0.13 0.20 0.89 -0.75 4.13 4.33 2wv5C1 VAL 140 HB -0.26 -0.04 -0.06 -0.04 2.12 1.72 2wv5C1 VAL 140 HG13 -0.52 0.00 -0.19 -0.04 0.97 0.22 2wv5C1 VAL 140 HG23 -0.19 0.01 -0.28 -0.04 0.95 0.44 2wv5C1 VAL 141 H -0.14 0.20 0.04 -0.55 8.24 7.79 2wv5C1 VAL 141 HA -0.09 0.27 0.99 -0.75 4.13 4.54 2wv5C1 VAL 141 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 2wv5C1 VAL 141 HG13 -0.05 0.06 -0.12 -0.04 0.97 0.81 2wv5C1 VAL 141 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 2wv5C1 LEU 142 H -0.12 0.29 -0.01 -0.55 8.37 7.98 2wv5C1 LEU 142 HA -0.15 0.08 0.45 -0.75 4.35 3.98 2wv5C1 LEU 142 HB2 -0.10 -0.06 -0.11 -0.04 1.64 1.33 2wv5C1 LEU 142 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 2wv5C1 LEU 142 HG -0.14 0.08 -0.17 -0.04 1.64 1.37 2wv5C1 LEU 142 HD13 -0.18 0.00 -0.11 -0.04 0.93 0.60 2wv5C1 LEU 142 HD23 -0.25 -0.02 -0.23 -0.04 0.89 0.35 2wv5C1 MET 143 H -0.08 0.12 0.15 -0.55 8.47 8.10 2wv5C1 MET 143 HA -0.05 0.13 0.38 -0.75 4.52 4.23 2wv5C1 MET 143 HB2 -0.05 0.03 0.17 -0.04 2.15 2.26 2wv5C1 MET 143 HB3 -0.05 -0.09 0.18 -0.04 2.03 2.03 2wv5C1 MET 143 HG2 -0.03 0.05 -0.28 -0.04 2.63 2.33 2wv5C1 MET 143 HG3 -0.03 0.03 0.02 -0.04 2.56 2.54 2wv5C1 MET 143 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 2wv5C1 ASP 144 H -0.05 0.03 -0.13 -0.55 8.40 7.71 2wv5C1 ASP 144 HA -0.03 0.11 0.32 -0.75 4.63 4.28 2wv5C1 ASP 144 HB2 -0.02 0.07 0.14 -0.04 2.71 2.87 2wv5C1 ASP 144 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.72 2wv5C1 GLY 145 H -0.05 0.52 -0.88 -0.55 8.43 7.47 2wv5C1 GLY 145 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 2wv5C1 GLY 145 HA3 -0.02 0.07 0.56 -0.51 4.01 4.11 2wv5C1 ASP 146 H -0.04 -0.11 -0.51 -0.55 8.40 7.18 2wv5C1 ASP 146 HA -0.02 0.15 0.45 -0.75 4.63 4.46 2wv5C1 ASP 146 HB2 -0.03 0.03 -0.03 -0.04 2.71 2.64 2wv5C1 ASP 146 HB3 -0.06 -0.10 -0.09 -0.04 2.70 2.41 2wv5C1 THR 147 H -0.03 0.22 0.12 -0.55 8.28 8.05 2wv5C1 THR 147 HA -0.07 0.09 0.81 -0.75 4.39 4.47 2wv5C1 THR 147 HB -0.02 -0.04 -0.02 -0.04 4.32 4.20 2wv5C1 THR 147 HG23 -0.03 0.02 -0.27 -0.04 1.22 0.89 2wv5C1 MET 148 H -0.08 0.30 0.20 -0.55 8.47 8.34 2wv5C1 MET 148 HA -0.01 0.30 0.96 -0.75 4.52 5.02 2wv5C1 MET 148 HB2 -0.07 -0.06 0.01 -0.04 2.15 1.98 2wv5C1 MET 148 HB3 -0.01 0.01 0.07 -0.04 2.03 2.06 2wv5C1 MET 148 HG2 -0.05 0.11 -0.22 -0.04 2.63 2.42 2wv5C1 MET 148 HG3 -0.11 -0.08 -0.16 -0.04 2.56 2.17 2wv5C1 MET 148 HE3 -0.15 -0.01 -0.14 -0.04 2.10 1.76 2wv5C1 PRO 149 HA -0.00 0.29 0.84 -0.51 4.44 5.06 2wv5C1 PRO 149 HB2 0.06 0.01 -0.02 -0.04 2.28 2.30 2wv5C1 PRO 149 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 2wv5C1 PRO 149 HG2 0.07 -0.09 -0.23 -0.04 2.03 1.75 2wv5C1 PRO 149 HG3 0.06 -0.06 -0.66 -0.04 2.03 1.34 2wv5C1 PRO 149 HD2 0.04 0.02 0.29 -0.04 3.68 3.99 2wv5C1 PRO 149 HD3 0.02 0.21 0.13 -0.04 3.65 3.98 2wv5C1 GLY 150 H 0.03 0.38 0.31 -0.55 8.43 8.61 2wv5C1 GLY 150 HA2 -0.03 0.08 0.45 -0.51 4.01 3.99 2wv5C1 GLY 150 HA3 0.20 -0.08 0.37 -0.51 4.01 3.99 2wv5C1 LEU 151 H -0.16 0.43 0.03 -0.55 8.37 8.12 2wv5C1 LEU 151 HA 0.16 0.15 0.99 -0.75 4.35 4.90 2wv5C1 LEU 151 HB2 0.04 -0.06 -0.18 -0.04 1.64 1.40 2wv5C1 LEU 151 HB3 0.15 -0.06 -0.13 -0.04 1.64 1.55 2wv5C1 LEU 151 HG -0.03 0.10 -0.44 -0.04 1.64 1.24 2wv5C1 LEU 151 HD13 -0.10 -0.04 -0.20 -0.04 0.93 0.55 2wv5C1 LEU 151 HD23 0.06 0.00 -0.27 -0.04 0.89 0.64 2wv5C1 PHE 152 H 0.28 0.48 0.21 -0.55 8.34 8.76 2wv5C1 PHE 152 HA 0.14 0.16 1.00 -0.75 4.62 5.17 2wv5C1 PHE 152 HB2 0.28 -0.02 -0.14 -0.04 3.15 3.23 2wv5C1 PHE 152 HB3 0.23 -0.02 0.03 -0.04 3.06 3.25 2wv5C1 PHE 152 HD2 0.19 0.02 -0.21 -0.04 7.28 7.24 2wv5C1 PHE 152 HE2 0.09 -0.01 -0.34 -0.04 7.38 7.07 2wv5C1 PHE 152 HZ 0.10 -0.09 -0.15 -0.04 7.32 7.14 2wv5C1 ALA 153 H -0.10 0.59 0.22 -0.55 8.40 8.56 2wv5C1 ALA 153 HA -0.85 0.30 0.70 -0.75 4.34 3.74 2wv5C1 ALA 153 HB3 -0.30 -0.06 0.03 -0.04 1.41 1.04 2wv5C1 TYR 154 H -0.87 0.34 0.31 -0.55 8.29 7.52 2wv5C1 TYR 154 HA -0.25 0.02 0.62 -0.75 4.56 4.21 2wv5C1 TYR 154 HB2 -0.11 0.11 -0.24 -0.04 3.06 2.79 2wv5C1 TYR 154 HB3 -0.40 0.00 -0.07 -0.04 2.98 2.47 2wv5C1 TYR 154 HD2 -0.33 0.02 -0.48 -0.04 7.15 6.33 2wv5C1 TYR 154 HE2 0.08 -0.08 -0.21 -0.04 6.85 6.60 2wv5C1 LYS 155 H 0.04 0.64 0.27 -0.55 8.42 8.82 2wv5C1 LYS 155 HA -0.05 0.40 0.93 -0.75 4.32 4.85 2wv5C1 LYS 155 HB2 0.02 -0.16 0.32 -0.04 1.87 2.01 2wv5C1 LYS 155 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 2wv5C1 ALA 156 H -0.01 0.36 0.10 -0.55 8.40 8.31 2wv5C1 ALA 156 HA 0.05 0.19 0.55 -0.75 4.34 4.37 2wv5C1 ALA 156 HB3 0.19 0.00 -0.38 -0.04 1.41 1.19 2wv5C1 ALA 157 H -0.02 0.26 0.07 -0.55 8.40 8.15 2wv5C1 ALA 157 HA -0.09 0.05 0.66 -0.75 4.34 4.19 2wv5C1 ALA 157 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2wv5C1 THR 158 H -0.19 0.16 0.07 -0.55 8.28 7.77 2wv5C1 THR 158 HA -0.34 0.20 0.67 -0.75 4.39 4.16 2wv5C1 THR 158 HB -0.16 0.02 -0.07 -0.04 4.32 4.07 2wv5C1 THR 158 HG23 -0.75 0.01 -0.33 -0.04 1.22 0.10 2wv5C1 ARG 159 H -1.35 0.23 0.07 -0.55 8.46 6.86 2wv5C1 ARG 159 HA -0.29 0.14 0.62 -0.75 4.34 4.07 2wv5C1 ARG 159 HB2 -0.74 0.04 -0.18 -0.04 1.90 0.98 2wv5C1 ARG 159 HB3 -0.27 -0.00 0.06 -0.04 1.80 1.55 2wv5C1 ARG 159 HG2 -0.28 0.15 -0.55 -0.04 1.67 0.95 2wv5C1 ARG 159 HG3 -0.43 0.01 -0.33 -0.04 1.67 0.88 2wv5C1 ARG 159 HD2 -0.10 -0.01 -0.07 -0.04 3.22 3.00 2wv5C1 ARG 159 HD3 -0.05 0.02 -0.13 -0.04 3.22 3.02 2wv5C1 ALA 160 H -0.14 0.18 0.11 -0.55 8.40 8.00 2wv5C1 ALA 160 HA -0.01 0.01 0.54 -0.75 4.34 4.13 2wv5C1 ALA 160 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 2wv5C1 GLY 161 H 0.09 0.09 0.24 -0.55 8.43 8.31 2wv5C1 GLY 161 HA2 0.08 0.34 0.43 -0.51 4.01 4.35 2wv5C1 GLY 161 HA3 0.11 0.17 0.79 -0.51 4.01 4.57 2wv5C1 TYR 162 H 0.25 0.27 -0.12 -0.55 8.29 8.14 2wv5C1 TYR 162 HA 0.11 0.11 0.38 -0.75 4.56 4.41 2wv5C1 TYR 162 HB2 0.16 0.18 0.06 -0.04 3.06 3.42 2wv5C1 TYR 162 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 2wv5C1 TYR 162 HD2 -0.20 -0.03 -0.28 -0.04 7.15 6.60 2wv5C1 TYR 162 HE2 -0.10 0.13 -0.12 -0.04 6.85 6.72 2wv5C1 ALA 163 H 0.28 -0.10 -0.16 -0.55 8.40 7.87 2wv5C1 ALA 163 HA 0.30 0.21 0.35 -0.75 4.34 4.45 2wv5C1 ALA 163 HB3 0.17 -0.00 0.14 -0.04 1.41 1.67 2wv5C1 GLY 164 H 0.20 0.51 0.32 -0.55 8.43 8.91 2wv5C1 GLY 164 HA2 0.12 -0.07 0.24 -0.51 4.01 3.80 2wv5C1 GLY 164 HA3 0.08 0.27 0.65 -0.51 4.01 4.51 2wv5C1 GLY 165 H 0.20 0.26 -0.02 -0.55 8.43 8.33 2wv5C1 GLY 165 HA2 0.05 0.11 0.72 -0.51 4.01 4.37 2wv5C1 GLY 165 HA3 0.05 0.22 0.39 -0.51 4.01 4.16 2wv5C1 ALA 166 H -0.00 0.18 0.18 -0.55 8.40 8.22 2wv5C1 ALA 166 HA 0.05 0.16 0.49 -0.75 4.34 4.29 2wv5C1 ALA 166 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2wv5C1 VAL 167 H -0.06 0.30 0.27 -0.55 8.24 8.21 2wv5C1 VAL 167 HA -0.26 0.34 1.05 -0.75 4.13 4.51 2wv5C1 VAL 167 HB 0.00 -0.06 0.05 -0.04 2.12 2.08 2wv5C1 VAL 167 HG13 -0.28 -0.01 -0.33 -0.04 0.97 0.31 2wv5C1 VAL 167 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 2wv5C1 LEU 168 H -0.26 0.71 0.31 -0.55 8.37 8.59 2wv5C1 LEU 168 HA -0.39 0.27 1.14 -0.75 4.35 4.62 2wv5C1 LEU 168 HB2 -0.20 0.02 -0.12 -0.04 1.64 1.30 2wv5C1 LEU 168 HB3 -0.25 -0.03 -0.21 -0.04 1.64 1.11 2wv5C1 LEU 168 HG -0.21 0.08 0.04 -0.04 1.64 1.50 2wv5C1 LEU 168 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.57 2wv5C1 LEU 168 HD23 -0.20 -0.06 -0.30 -0.04 0.89 0.29 2wv5C1 ALA 169 H -0.63 0.50 0.38 -0.55 8.40 8.11 2wv5C1 ALA 169 HA -0.12 0.37 0.96 -0.75 4.34 4.79 2wv5C1 ALA 169 HB3 -0.32 -0.02 -0.02 -0.04 1.41 1.02 2wv5C1 LYS 170 H 0.02 0.30 0.07 -0.55 8.42 8.26 2wv5C1 LYS 170 HA 0.07 0.22 0.89 -0.75 4.32 4.74 2wv5C1 ASP 171 H 0.33 0.15 -0.17 -0.55 8.40 8.16 2wv5C1 ASP 171 HA 0.08 -0.02 0.32 -0.75 4.63 4.25 2wv5C1 ASP 171 HB2 -0.16 -0.09 -0.10 -0.04 2.71 2.33 2wv5C1 ASP 171 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 2wv5C1 GLY 172 H 0.02 0.12 0.24 -0.55 8.43 8.27 2wv5C1 GLY 172 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2wv5C1 GLY 172 HA3 -0.00 -0.08 0.45 -0.51 4.01 3.87 2wv5C1 ALA 173 H 0.00 0.00 0.24 -0.55 8.40 8.10 2wv5C1 ALA 173 HA 0.01 0.13 0.62 -0.75 4.34 4.35 2wv5C1 ALA 173 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 2wv5C1 ASP 174 H 0.01 0.01 0.12 -0.55 8.40 7.99 2wv5C1 ASP 174 HA 0.03 0.01 0.51 -0.75 4.63 4.43 2wv5C1 THR 175 H 0.05 0.09 0.23 -0.55 8.28 8.10 2wv5C1 THR 175 HA 0.10 0.32 1.00 -0.75 4.39 5.06 2wv5C1 THR 175 HB -0.04 -0.09 -0.02 -0.04 4.32 4.13 2wv5C1 THR 175 HG23 -0.09 -0.04 -0.14 -0.04 1.22 0.91 2wv5C1 PHE 176 H -0.11 0.40 0.33 -0.55 8.34 8.41 2wv5C1 PHE 176 HA -0.08 0.15 0.71 -0.75 4.62 4.65 2wv5C1 PHE 176 HB2 -0.07 0.27 -0.00 -0.04 3.15 3.31 2wv5C1 PHE 176 HB3 -0.03 0.04 -0.31 -0.04 3.06 2.72 2wv5C1 PHE 176 HD2 -0.06 0.07 -0.22 -0.04 7.28 7.02 2wv5C1 PHE 176 HE2 -0.07 -0.01 -0.15 -0.04 7.38 7.11 2wv5C1 PHE 176 HZ -0.14 -0.11 -0.10 -0.04 7.32 6.92 2wv5C1 ILE 177 H -0.26 0.44 0.18 -0.55 8.25 8.07 2wv5C1 ILE 177 HA -0.41 0.04 0.49 -0.75 4.18 3.55 2wv5C1 ILE 177 HB -1.82 0.02 0.02 -0.04 1.89 0.07 2wv5C1 ILE 177 HG12 -0.28 -0.04 -0.09 -0.04 1.49 1.05 2wv5C1 ILE 177 HG13 -0.30 -0.02 0.03 -0.04 1.21 0.88 2wv5C1 ILE 177 HG23 -0.35 -0.03 -0.14 -0.04 0.93 0.37 2wv5C1 ILE 177 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.67 2wv5C1 VAL 178 H -0.35 0.84 0.56 -0.55 8.24 8.74 2wv5C1 VAL 178 HA -0.11 0.02 0.51 -0.75 4.13 3.80 2wv5C1 VAL 178 HB -0.05 0.09 0.12 -0.04 2.12 2.23 2wv5C1 VAL 178 HG13 0.17 -0.03 -0.26 -0.04 0.97 0.82 2wv5C1 VAL 178 HG23 -0.47 -0.01 -0.02 -0.04 0.95 0.41 2wv5C1 GLY 179 H 0.02 0.28 0.17 -0.55 8.43 8.35 2wv5C1 GLY 179 HA2 0.36 0.05 0.25 -0.51 4.01 4.16 2wv5C1 GLY 179 HA3 0.21 0.19 0.41 -0.51 4.01 4.31 2wv5C1 THR 180 H 0.20 0.34 0.10 -0.55 8.28 8.37 2wv5C1 THR 180 HA 0.18 0.31 0.66 -0.75 4.39 4.78 2wv5C1 THR 180 HB 0.17 -0.05 -0.16 -0.04 4.32 4.24 2wv5C1 THR 180 HG23 0.17 0.03 -0.32 -0.04 1.22 1.06 2wv5C1 HIS 181 H 0.29 0.57 0.19 -0.55 8.41 8.92 2wv5C1 HIS 181 HA 0.26 0.02 0.50 -0.75 4.63 4.65 2wv5C1 HIS 181 HB2 0.30 0.12 -0.01 -0.04 3.26 3.63 2wv5C1 HIS 181 HB3 0.23 0.01 0.13 -0.04 3.20 3.53 2wv5C1 HIS 181 HD2 0.26 -0.17 -0.75 -0.04 6.97 6.27 2wv5C1 HIS 181 HE1 0.07 -0.12 -0.04 -0.04 7.75 7.62 2wv5C1 SER 182 H -0.11 0.64 0.49 -0.55 8.46 8.94 2wv5C1 SER 182 HA 0.07 0.14 1.09 -0.75 4.49 5.04 2wv5C1 SER 182 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2wv5C1 SER 182 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 2wv5C1 ALA 183 H -0.15 0.41 0.31 -0.55 8.40 8.41 2wv5C1 ALA 183 HA -0.15 0.21 0.90 -0.75 4.34 4.55 2wv5C1 ALA 183 HB3 -0.16 -0.00 0.00 -0.04 1.41 1.21 2wv5C1 GLY 184 H -0.02 0.32 0.21 -0.55 8.43 8.39 2wv5C1 GLY 184 HA2 0.12 0.15 0.63 -0.51 4.01 4.41 2wv5C1 GLY 184 HA3 0.07 0.01 0.31 -0.51 4.01 3.90 2wv5C1 GLY 185 H -0.01 0.58 0.28 -0.55 8.43 8.74 2wv5C1 GLY 185 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 2wv5C1 GLY 185 HA3 0.01 0.12 0.53 -0.51 4.01 4.15 2wv5C1 ASN 186 H -0.03 0.17 0.16 -0.55 8.53 8.28 2wv5C1 ASN 186 HA -0.03 0.04 0.36 -0.75 4.76 4.38 2wv5C1 ASN 186 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 2wv5C1 ASN 186 HB3 -0.01 0.07 0.11 -0.04 2.79 2.91 2wv5C1 ASN 186 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2wv5C1 ASN 186 HD22 -0.02 0.02 0.12 -0.04 7.74 7.82 2wv5C1 GLY 187 H -0.05 0.00 -0.29 -0.55 8.43 7.55 2wv5C1 GLY 187 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 2wv5C1 GLY 187 HA3 -0.04 0.16 0.75 -0.51 4.01 4.37 2wv5C1 VAL 188 H -0.09 0.79 0.15 -0.55 8.24 8.54 2wv5C1 VAL 188 HA -0.23 0.34 1.15 -0.75 4.13 4.63 2wv5C1 VAL 188 HB -0.17 0.03 -0.18 -0.04 2.12 1.76 2wv5C1 VAL 188 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 2wv5C1 VAL 188 HG23 -0.66 -0.01 -0.10 -0.04 0.95 0.14 2wv5C1 GLY 189 H -0.58 0.68 0.35 -0.55 8.43 8.33 2wv5C1 GLY 189 HA2 -0.15 0.06 1.02 -0.51 4.01 4.43 2wv5C1 GLY 189 HA3 -0.20 0.02 0.26 -0.51 4.01 3.58 2wv5C1 TYR 190 H -0.02 0.72 0.21 -0.55 8.29 8.65 2wv5C1 TYR 190 HA -0.34 0.38 0.93 -0.75 4.56 4.77 2wv5C1 TYR 190 HB2 -0.16 -0.15 0.00 -0.04 3.06 2.71 2wv5C1 TYR 190 HB3 -0.11 0.01 -0.17 -0.04 2.98 2.67 2wv5C1 TYR 190 HD2 -0.16 -0.03 -0.38 -0.04 7.15 6.55 2wv5C1 TYR 190 HE2 -0.12 0.04 -0.21 -0.04 6.85 6.51 2wv5C1 CYS 191 H 0.28 0.48 0.14 -0.55 8.50 8.86 2wv5C1 CYS 191 HA 0.25 -0.03 0.99 -0.75 4.58 5.04 2wv5C1 CYS 191 HB2 0.31 0.07 -0.71 -0.04 2.97 2.60 2wv5C1 CYS 191 HB3 0.56 -0.03 -0.23 -0.04 2.97 3.23 2wv5C1 SER 192 H 0.18 0.75 0.25 -0.55 8.46 9.09 2wv5C1 SER 192 HA 0.15 0.13 0.66 -0.75 4.49 4.68 2wv5C1 SER 192 HB2 0.14 0.02 0.01 -0.04 3.95 4.08 2wv5C1 SER 192 HB3 0.15 -0.01 -0.02 -0.04 3.93 4.01 2wv5C1 CYS 193 H 0.21 0.41 0.33 -0.55 8.50 8.91 2wv5C1 CYS 193 HA 0.20 0.07 0.26 -0.75 4.58 4.37 2wv5C1 CYS 193 HB2 0.23 0.06 0.07 -0.04 2.97 3.29 2wv5C1 CYS 193 HB3 0.17 -0.02 -0.11 -0.04 2.97 2.96 2wv5C1 VAL 194 H 0.19 0.64 0.38 -0.55 8.24 8.90 2wv5C1 VAL 194 HA -0.11 0.11 0.98 -0.75 4.13 4.35 2wv5C1 VAL 194 HB 0.24 0.03 0.06 -0.04 2.12 2.41 2wv5C1 VAL 194 HG13 -0.44 0.01 -0.22 -0.04 0.97 0.27 2wv5C1 VAL 194 HG23 0.08 0.03 -0.10 -0.04 0.95 0.91 2wv5C1 SER 195 H -0.20 0.13 0.10 -0.55 8.46 7.94 2wv5C1 SER 195 HA 0.01 0.26 0.61 -0.75 4.49 4.62 2wv5C1 SER 195 HB2 -0.04 0.12 0.13 -0.04 3.95 4.11 2wv5C1 SER 195 HB3 -0.14 0.06 0.18 -0.04 3.93 3.98 2wv5C1 ARG 196 H 0.05 0.66 0.15 -0.55 8.46 8.77 2wv5C1 ARG 196 HA -0.01 0.13 0.36 -0.75 4.34 4.06 2wv5C1 ARG 196 HB2 0.14 0.00 -0.56 -0.04 1.90 1.44 2wv5C1 ARG 196 HB3 0.03 -0.13 -0.17 -0.04 1.80 1.48 2wv5C1 ARG 196 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 2wv5C1 ARG 196 HG3 0.11 0.26 -0.07 -0.04 1.67 1.93 2wv5C1 ARG 196 HD2 -0.00 -0.11 -0.22 -0.04 3.22 2.85 2wv5C1 ARG 196 HD3 -0.01 -0.05 -0.16 -0.04 3.22 2.95 2wv5C1 SER 197 H -0.02 0.10 -0.15 -0.55 8.46 7.84 2wv5C1 SER 197 HA -0.03 0.10 0.36 -0.75 4.49 4.17 2wv5C1 SER 197 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 2wv5C1 SER 197 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.93 2wv5C1 MET 198 H -0.08 0.05 -0.29 -0.55 8.47 7.60 2wv5C1 MET 198 HA 0.03 0.04 0.32 -0.75 4.52 4.16 2wv5C1 LEU 199 H -0.11 0.36 -0.51 -0.55 8.37 7.57 2wv5C1 LEU 199 HA 0.13 0.09 0.56 -0.75 4.35 4.38 2wv5C1 LEU 199 HB2 -0.15 0.14 0.09 -0.04 1.64 1.68 2wv5C1 LEU 199 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.47 2wv5C1 LEU 199 HG -0.39 0.11 -0.14 -0.04 1.64 1.18 2wv5C1 LEU 199 HD13 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 2wv5C1 LEU 199 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 2wv5C1 GLN 200 H -0.06 0.56 0.03 -0.55 8.47 8.45 2wv5C1 GLN 200 HA -0.14 0.01 0.38 -0.75 4.36 3.86 2wv5C1 GLN 200 HB2 -0.05 0.05 0.19 -0.04 2.15 2.30 2wv5C1 GLN 200 HB3 -0.07 -0.02 0.02 -0.04 2.02 1.91 2wv5C1 GLN 200 HG2 -0.05 0.31 0.09 -0.04 2.40 2.71 2wv5C1 GLN 200 HG3 -0.04 -0.12 -0.10 -0.04 2.39 2.09 2wv5C1 GLN 200 HE21 -0.07 -0.02 -0.08 -0.04 6.97 6.76 2wv5C1 GLN 200 HE22 -0.11 -0.02 -0.04 -0.04 7.69 7.48 2wv5C1 LYS 201 H -0.02 0.59 -0.06 -0.55 8.42 8.37 2wv5C1 LYS 201 HA -0.02 0.04 0.36 -0.75 4.32 3.95 2wv5C1 MET 202 H 0.03 0.36 -0.30 -0.55 8.47 8.01 2wv5C1 MET 202 HA -0.12 -0.01 0.29 -0.75 4.52 3.93 2wv5C1 MET 202 HB2 0.17 0.42 0.28 -0.04 2.15 2.97 2wv5C1 MET 202 HB3 0.17 0.05 0.02 -0.04 2.03 2.22 2wv5C1 MET 202 HG2 -0.03 -0.04 -0.04 -0.04 2.63 2.47 2wv5C1 MET 202 HG3 -0.23 -0.02 -0.04 -0.04 2.56 2.22 2wv5C1 MET 202 HE3 0.02 0.06 0.02 -0.04 2.10 2.16 2wv5C1 LYS 203 H -0.13 0.41 -0.68 -0.55 8.42 7.47 2wv5C1 LYS 203 HA -0.41 -0.03 0.46 -0.75 4.32 3.59 2wv5C1 LYS 203 HB2 -0.87 0.05 0.07 -0.04 1.87 1.08 2wv5C1 LYS 203 HB3 -0.38 0.18 0.21 -0.04 1.79 1.76 2wv5C1 LYS 203 HG2 -0.51 0.04 -0.12 -0.04 1.46 0.82 2wv5C1 LYS 203 HG3 -1.91 -0.09 -0.02 -0.04 1.46 -0.60 2wv5C1 LYS 203 HD2 -0.57 -0.06 -0.05 -0.04 1.69 0.97 2wv5C1 LYS 203 HD3 -0.33 0.03 -0.02 -0.04 1.68 1.33 2wv5C1 LYS 203 HE2 -0.23 0.04 -0.02 -0.04 2.99 2.74 2wv5C1 LYS 203 HE3 -0.29 -0.08 0.00 -0.04 2.99 2.58 2wv5C1 ALA 204 H -0.11 0.56 0.09 -0.55 8.40 8.40 2wv5C1 ALA 204 HA -0.07 0.03 0.40 -0.75 4.34 3.94 2wv5C1 ALA 204 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 2wv5C1 HIS 205 H 0.04 0.30 -0.65 -0.55 8.41 7.56 2wv5C1 HIS 205 HA -0.03 0.01 0.46 -0.75 4.63 4.32 2wv5C1 HIS 205 HB2 -0.06 -0.04 -0.05 -0.04 3.26 3.07 2wv5C1 HIS 205 HB3 -0.16 0.16 0.01 -0.04 3.20 3.18 2wv5C1 HIS 205 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.89 2wv5C1 HIS 205 HE1 0.36 -0.03 -0.01 -0.04 7.75 8.02 2wv5C1 VAL 206 H 0.02 0.47 -0.55 -0.55 8.24 7.63 2wv5C1 VAL 206 HA 0.04 0.19 0.73 -0.75 4.13 4.34 2wv5C1 VAL 206 HB 0.16 0.10 0.10 -0.04 2.12 2.45 2wv5C1 VAL 206 HG13 0.15 -0.03 0.01 -0.04 0.97 1.06 2wv5C1 VAL 206 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.82