============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 26 0.840 26.327 95.810 8.150 -99.200 -91.000 PHE 41 1.000 7.482 100.047 -7.123 -99.200 -91.000 PHE 50 1.000 0.910 99.630 -14.244 -99.200 -91.000 PHE 53 1.000 14.336 93.365 -13.680 -99.200 -91.000 TYR 68 0.840 29.002 92.652 -1.467 -99.200 -91.000 PHE 78 1.000 25.169 71.399 4.184 -99.200 -91.000 HIS 84 0.900 25.040 92.827 12.947 -99.200 -91.000 PHE 89 1.000 15.329 90.768 11.342 -99.200 -91.000 HIS 91 0.900 21.673 83.234 7.252 -99.200 -91.000 HIS 117 0.900 9.306 89.436 -14.582 -99.200 -91.000 TYR 120 0.840 16.970 90.786 -9.483 -99.200 -91.000 PHE 129 1.000 24.863 81.023 2.550 -99.200 -91.000 TRP 146 1.040 22.730 70.100 11.126 -99.200 -91.000 TRP6 146 1.020 23.788 68.248 10.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvtA1 LYS 22 HA -0.00 -0.12 0.14 -0.75 4.32 3.59 1wvtA1 LYS 22 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1wvtA1 LYS 22 HB3 0.00 -0.04 0.05 -0.04 1.79 1.75 1wvtA1 LYS 22 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1wvtA1 LYS 22 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1wvtA1 LYS 22 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1wvtA1 LYS 22 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 1wvtA1 LYS 22 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1wvtA1 LYS 22 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1wvtA1 ASP 23 H -0.00 0.24 0.07 -0.55 8.40 8.16 1wvtA1 ASP 23 HA -0.00 0.14 0.70 -0.75 4.63 4.71 1wvtA1 ASP 23 HB2 0.00 0.13 0.10 -0.04 2.71 2.90 1wvtA1 ASP 23 HB3 0.00 0.07 0.20 -0.04 2.70 2.93 1wvtA1 SER 24 H -0.00 0.27 0.03 -0.55 8.46 8.21 1wvtA1 SER 24 HA -0.00 0.04 0.28 -0.75 4.49 4.05 1wvtA1 SER 24 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1wvtA1 SER 24 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1wvtA1 GLU 25 H -0.00 0.10 -0.35 -0.55 8.60 7.79 1wvtA1 GLU 25 HA -0.00 0.08 0.51 -0.75 4.29 4.12 1wvtA1 GLU 25 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 1wvtA1 GLU 25 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1wvtA1 GLU 25 HG2 0.00 0.02 -0.00 -0.04 2.34 2.31 1wvtA1 GLU 25 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.21 1wvtA1 ILE 26 H -0.00 0.49 0.04 -0.55 8.25 8.23 1wvtA1 ILE 26 HA -0.01 0.14 0.62 -0.75 4.18 4.18 1wvtA1 ILE 26 HB -0.00 -0.05 0.21 -0.04 1.89 2.01 1wvtA1 ILE 26 HG12 -0.00 0.08 0.07 -0.04 1.49 1.60 1wvtA1 ILE 26 HG13 -0.00 -0.15 0.09 -0.04 1.21 1.11 1wvtA1 ILE 26 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1wvtA1 ILE 26 HD13 0.00 0.04 0.09 -0.04 0.88 0.98 1wvtA1 VAL 27 H -0.01 0.34 -0.04 -0.55 8.24 7.97 1wvtA1 VAL 27 HA -0.02 0.11 0.40 -0.75 4.13 3.86 1wvtA1 VAL 27 HB -0.01 0.02 0.03 -0.04 2.12 2.12 1wvtA1 VAL 27 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1wvtA1 VAL 27 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1wvtA1 LYS 28 H -0.01 0.36 -0.42 -0.55 8.42 7.80 1wvtA1 LYS 28 HA -0.01 0.03 0.43 -0.75 4.32 4.03 1wvtA1 LYS 28 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 1wvtA1 LYS 28 HB3 -0.00 0.11 0.16 -0.04 1.79 2.01 1wvtA1 LYS 28 HG2 -0.00 -0.03 -0.23 -0.04 1.46 1.15 1wvtA1 LYS 28 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1wvtA1 LYS 28 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1wvtA1 LYS 28 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 1wvtA1 LYS 28 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1wvtA1 LYS 28 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wvtA1 ALA 29 H -0.01 0.43 -0.19 -0.55 8.40 8.08 1wvtA1 ALA 29 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1wvtA1 ALA 29 HB3 -0.02 0.07 0.04 -0.04 1.41 1.45 1wvtA1 LEU 30 H -0.03 0.57 -0.24 -0.55 8.37 8.12 1wvtA1 LEU 30 HA -0.06 0.01 0.44 -0.75 4.35 3.98 1wvtA1 LEU 30 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 1wvtA1 LEU 30 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1wvtA1 LEU 30 HG -0.05 0.19 0.01 -0.04 1.64 1.75 1wvtA1 LEU 30 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1wvtA1 LEU 30 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.73 1wvtA1 GLY 31 H -0.02 0.40 -0.39 -0.55 8.43 7.87 1wvtA1 GLY 31 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 1wvtA1 GLY 31 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1wvtA1 ASP 32 H -0.01 0.60 -0.01 -0.55 8.40 8.44 1wvtA1 ASP 32 HA 0.01 -0.00 0.39 -0.75 4.63 4.26 1wvtA1 ASP 32 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 1wvtA1 ASP 32 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 1wvtA1 LEU 33 H -0.02 0.45 -0.33 -0.55 8.37 7.92 1wvtA1 LEU 33 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 1wvtA1 LEU 33 HB2 -0.05 0.14 0.15 -0.04 1.64 1.83 1wvtA1 LEU 33 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 1wvtA1 LEU 33 HG -0.04 0.11 0.05 -0.04 1.64 1.72 1wvtA1 LEU 33 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1wvtA1 LEU 33 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 1wvtA1 ASP 34 H -0.01 0.49 -0.20 -0.55 8.40 8.14 1wvtA1 ASP 34 HA 0.02 0.00 0.43 -0.75 4.63 4.33 1wvtA1 ASP 34 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 1wvtA1 ASP 34 HB3 0.00 0.15 0.21 -0.04 2.70 3.01 1wvtA1 GLU 35 H 0.01 0.56 -0.14 -0.55 8.60 8.48 1wvtA1 GLU 35 HA 0.02 0.01 0.39 -0.75 4.29 3.95 1wvtA1 GLU 35 HB2 0.02 0.17 0.16 -0.04 2.09 2.39 1wvtA1 GLU 35 HB3 0.03 -0.06 0.01 -0.04 1.99 1.92 1wvtA1 GLU 35 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1wvtA1 GLU 35 HG3 0.01 0.19 0.02 -0.04 2.34 2.52 1wvtA1 LEU 36 H 0.02 0.53 -0.22 -0.55 8.37 8.16 1wvtA1 LEU 36 HA 0.04 -0.02 0.42 -0.75 4.35 4.04 1wvtA1 LEU 36 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 1wvtA1 LEU 36 HB3 0.03 0.19 0.20 -0.04 1.64 2.01 1wvtA1 LEU 36 HG 0.05 -0.02 -0.28 -0.04 1.64 1.35 1wvtA1 LEU 36 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1wvtA1 LEU 36 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1wvtA1 ASN 37 H 0.03 0.61 -0.11 -0.55 8.53 8.52 1wvtA1 ASN 37 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 1wvtA1 ASN 37 HB2 0.05 0.16 0.17 -0.04 2.88 3.21 1wvtA1 ASN 37 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.75 1wvtA1 ASN 37 HD21 0.12 0.18 0.07 -0.04 7.03 7.37 1wvtA1 ASN 37 HD22 0.13 0.01 -0.02 -0.04 7.74 7.82 1wvtA1 SER 38 H 0.02 0.48 -0.31 -0.55 8.46 8.11 1wvtA1 SER 38 HA 0.00 0.02 0.50 -0.75 4.49 4.26 1wvtA1 SER 38 HB2 0.01 0.11 0.16 -0.04 3.95 4.19 1wvtA1 SER 38 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 1wvtA1 VAL 39 H 0.03 0.66 -0.01 -0.55 8.24 8.37 1wvtA1 VAL 39 HA 0.00 0.01 0.43 -0.75 4.13 3.81 1wvtA1 VAL 39 HB 0.06 0.10 0.17 -0.04 2.12 2.40 1wvtA1 VAL 39 HG13 0.15 -0.03 -0.10 -0.04 0.97 0.94 1wvtA1 VAL 39 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 1wvtA1 LEU 40 H 0.03 0.62 -0.16 -0.55 8.37 8.30 1wvtA1 LEU 40 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1wvtA1 LEU 40 HB2 0.03 0.17 0.12 -0.04 1.64 1.91 1wvtA1 LEU 40 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.55 1wvtA1 LEU 40 HG 0.04 0.19 0.04 -0.04 1.64 1.87 1wvtA1 LEU 40 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 1wvtA1 LEU 40 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.84 1wvtA1 GLY 41 H -0.00 0.45 -0.37 -0.55 8.43 7.96 1wvtA1 GLY 41 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 1wvtA1 GLY 41 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 1wvtA1 VAL 42 H -0.07 0.44 -0.18 -0.55 8.24 7.88 1wvtA1 VAL 42 HA -0.14 0.02 0.42 -0.75 4.13 3.67 1wvtA1 VAL 42 HB -0.23 0.19 0.21 -0.04 2.12 2.24 1wvtA1 VAL 42 HG13 -0.90 -0.02 -0.13 -0.04 0.97 -0.13 1wvtA1 VAL 42 HG23 -0.17 0.02 0.03 -0.04 0.95 0.78 1wvtA1 VAL 43 H -0.05 0.53 -0.19 -0.55 8.24 7.98 1wvtA1 VAL 43 HA 0.02 -0.02 0.36 -0.75 4.13 3.73 1wvtA1 VAL 43 HB 0.02 0.15 0.12 -0.04 2.12 2.37 1wvtA1 VAL 43 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1wvtA1 VAL 43 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 1wvtA1 SER 44 H -0.00 0.58 -0.20 -0.55 8.46 8.30 1wvtA1 SER 44 HA 0.04 -0.02 0.17 -0.75 4.49 3.93 1wvtA1 SER 44 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 1wvtA1 SER 44 HB3 -0.01 0.14 0.09 -0.04 3.93 4.11 1wvtA1 SER 45 H -0.03 0.52 -0.31 -0.55 8.46 8.09 1wvtA1 SER 45 HA -0.01 -0.01 0.39 -0.75 4.49 4.10 1wvtA1 SER 45 HB2 -0.06 0.13 0.13 -0.04 3.95 4.11 1wvtA1 SER 45 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.81 1wvtA1 LEU 46 H 0.01 0.43 -0.26 -0.55 8.37 8.01 1wvtA1 LEU 46 HA 0.07 0.08 0.54 -0.75 4.35 4.28 1wvtA1 LEU 46 HB2 0.10 0.08 0.11 -0.04 1.64 1.89 1wvtA1 LEU 46 HB3 0.19 -0.17 0.01 -0.04 1.64 1.63 1wvtA1 LEU 46 HG -0.08 0.13 -0.01 -0.04 1.64 1.64 1wvtA1 LEU 46 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 1wvtA1 LEU 46 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1wvtA1 TYR 47 H 0.12 0.54 -0.24 -0.55 8.29 8.17 1wvtA1 TYR 47 HA 0.01 0.16 0.81 -0.75 4.56 4.79 1wvtA1 TYR 47 HB2 0.00 -0.06 -0.15 -0.04 3.06 2.82 1wvtA1 TYR 47 HB3 -0.03 -0.03 0.13 -0.04 2.98 3.01 1wvtA1 TYR 47 HD2 -0.09 0.02 0.02 -0.04 7.15 7.05 1wvtA1 TYR 47 HE2 -0.13 0.05 -0.04 -0.04 6.85 6.68 1wvtA1 PRO 48 HA -0.04 0.08 0.48 -0.51 4.44 4.45 1wvtA1 PRO 48 HB2 -0.07 -0.03 0.04 -0.04 2.28 2.19 1wvtA1 PRO 48 HB3 -0.04 0.10 0.13 -0.04 2.02 2.18 1wvtA1 PRO 48 HG2 -0.14 -0.04 0.03 -0.04 2.03 1.83 1wvtA1 PRO 48 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 1wvtA1 PRO 48 HD2 -0.09 0.15 -0.05 -0.04 3.68 3.65 1wvtA1 PRO 48 HD3 -0.02 0.36 -0.19 -0.04 3.65 3.76 1wvtA1 GLU 49 H -0.45 0.14 -0.51 -0.55 8.60 7.24 1wvtA1 GLU 49 HA -0.11 0.10 0.48 -0.75 4.29 4.01 1wvtA1 GLU 49 HB2 -0.65 0.02 0.01 -0.04 2.09 1.42 1wvtA1 GLU 49 HB3 -0.13 0.02 0.10 -0.04 1.99 1.94 1wvtA1 GLU 49 HG2 -0.14 0.02 0.03 -0.04 2.34 2.21 1wvtA1 GLU 49 HG3 -0.23 -0.05 -0.04 -0.04 2.34 1.98 1wvtA1 LEU 50 H -0.01 0.58 -0.27 -0.55 8.37 8.13 1wvtA1 LEU 50 HA 0.07 0.18 0.93 -0.75 4.35 4.77 1wvtA1 LEU 50 HB2 0.20 0.18 0.04 -0.04 1.64 2.02 1wvtA1 LEU 50 HB3 0.06 -0.11 0.12 -0.04 1.64 1.67 1wvtA1 LEU 50 HG 0.30 0.01 -0.19 -0.04 1.64 1.72 1wvtA1 LEU 50 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 1wvtA1 LEU 50 HD23 0.05 0.02 0.02 -0.04 0.89 0.95 1wvtA1 SER 51 H -0.00 0.49 -0.14 -0.55 8.46 8.25 1wvtA1 SER 51 HA 0.02 0.03 0.37 -0.75 4.49 4.16 1wvtA1 SER 51 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 1wvtA1 SER 51 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1wvtA1 GLU 52 H 0.02 0.21 -0.19 -0.55 8.60 8.08 1wvtA1 GLU 52 HA 0.02 0.07 0.38 -0.75 4.29 4.01 1wvtA1 GLU 52 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1wvtA1 GLU 52 HB3 0.03 0.00 0.04 -0.04 1.99 2.03 1wvtA1 GLU 52 HG2 0.03 -0.00 -0.22 -0.04 2.34 2.11 1wvtA1 GLU 52 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1wvtA1 VAL 53 H 0.05 0.14 -0.21 -0.55 8.24 7.67 1wvtA1 VAL 53 HA 0.07 0.06 0.45 -0.75 4.13 3.95 1wvtA1 VAL 53 HB 0.06 0.12 0.12 -0.04 2.12 2.37 1wvtA1 VAL 53 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.92 1wvtA1 VAL 53 HG23 0.16 0.00 0.03 -0.04 0.95 1.11 1wvtA1 ILE 54 H 0.04 0.68 -0.08 -0.55 8.25 8.34 1wvtA1 ILE 54 HA 0.04 0.00 0.39 -0.75 4.18 3.86 1wvtA1 ILE 54 HB 0.02 0.03 0.08 -0.04 1.89 1.99 1wvtA1 ILE 54 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.37 1wvtA1 ILE 54 HG13 0.03 0.22 0.02 -0.04 1.21 1.44 1wvtA1 ILE 54 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1wvtA1 ILE 54 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1wvtA1 GLN 55 H 0.03 0.89 -0.02 -0.55 8.47 8.82 1wvtA1 GLN 55 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1wvtA1 GLN 55 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1wvtA1 GLN 55 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1wvtA1 GLN 55 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1wvtA1 GLN 55 HG3 0.01 0.08 0.08 -0.04 2.39 2.51 1wvtA1 GLN 55 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1wvtA1 GLN 55 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1wvtA1 LYS 56 H 0.04 0.46 -0.28 -0.55 8.42 8.09 1wvtA1 LYS 56 HA 0.05 0.01 0.44 -0.75 4.32 4.06 1wvtA1 LYS 56 HB2 0.07 0.19 0.17 -0.04 1.87 2.25 1wvtA1 LYS 56 HB3 0.07 -0.07 0.02 -0.04 1.79 1.78 1wvtA1 LYS 56 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 1wvtA1 LYS 56 HG3 0.04 0.16 0.10 -0.04 1.46 1.72 1wvtA1 LYS 56 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1wvtA1 LYS 56 HD3 0.05 -0.04 0.00 -0.04 1.68 1.64 1wvtA1 LYS 56 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 1wvtA1 LYS 56 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1wvtA1 LEU 57 H 0.08 0.46 -0.21 -0.55 8.37 8.16 1wvtA1 LEU 57 HA 0.21 -0.01 0.44 -0.75 4.35 4.24 1wvtA1 LEU 57 HB2 0.08 0.18 0.15 -0.04 1.64 2.00 1wvtA1 LEU 57 HB3 0.13 -0.08 0.03 -0.04 1.64 1.68 1wvtA1 LEU 57 HG 0.08 0.41 0.10 -0.04 1.64 2.19 1wvtA1 LEU 57 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1wvtA1 LEU 57 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.90 1wvtA1 GLN 58 H 0.07 0.57 -0.11 -0.55 8.47 8.45 1wvtA1 GLN 58 HA 0.08 -0.01 0.42 -0.75 4.36 4.09 1wvtA1 GLN 58 HB2 0.03 0.12 0.18 -0.04 2.15 2.44 1wvtA1 GLN 58 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 1wvtA1 GLN 58 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 1wvtA1 GLN 58 HG3 0.04 0.20 -0.02 -0.04 2.39 2.56 1wvtA1 GLN 58 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 1wvtA1 GLN 58 HE22 0.02 0.21 0.07 -0.04 7.69 7.95 1wvtA1 ASN 59 H 0.06 0.66 -0.13 -0.55 8.53 8.58 1wvtA1 ASN 59 HA 0.05 0.01 0.43 -0.75 4.76 4.49 1wvtA1 ASN 59 HB2 0.06 0.13 0.20 -0.04 2.88 3.23 1wvtA1 ASN 59 HB3 0.06 -0.06 0.00 -0.04 2.79 2.75 1wvtA1 ASN 59 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.91 1wvtA1 ASN 59 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 1wvtA1 ASP 60 H 0.11 0.57 -0.18 -0.55 8.40 8.35 1wvtA1 ASP 60 HA 0.18 -0.01 0.45 -0.75 4.63 4.49 1wvtA1 ASP 60 HB2 0.16 0.16 0.16 -0.04 2.71 3.14 1wvtA1 ASP 60 HB3 -0.16 -0.11 0.04 -0.04 2.70 2.43 1wvtA1 ILE 61 H 0.08 0.54 -0.21 -0.55 8.25 8.11 1wvtA1 ILE 61 HA -0.06 -0.03 0.39 -0.75 4.18 3.73 1wvtA1 ILE 61 HB 0.08 0.14 0.15 -0.04 1.89 2.21 1wvtA1 ILE 61 HG12 0.14 0.32 0.05 -0.04 1.49 1.96 1wvtA1 ILE 61 HG13 0.09 -0.04 -0.06 -0.04 1.21 1.16 1wvtA1 ILE 61 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1wvtA1 ILE 61 HD13 0.15 -0.03 -0.03 -0.04 0.88 0.92 1wvtA1 PHE 62 H 0.16 0.58 -0.17 -0.55 8.34 8.36 1wvtA1 PHE 62 HA -0.07 0.01 0.46 -0.75 4.62 4.26 1wvtA1 PHE 62 HB2 -0.03 0.05 0.12 -0.04 3.15 3.25 1wvtA1 PHE 62 HB3 -0.03 0.12 0.15 -0.04 3.06 3.26 1wvtA1 PHE 62 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.11 1wvtA1 PHE 62 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.25 1wvtA1 PHE 62 HZ -0.09 0.00 -0.02 -0.04 7.32 7.17 1wvtA1 SER 63 H 0.08 0.52 -0.14 -0.55 8.46 8.38 1wvtA1 SER 63 HA -0.00 0.06 0.44 -0.75 4.49 4.24 1wvtA1 SER 63 HB2 0.08 0.06 0.18 -0.04 3.95 4.23 1wvtA1 SER 63 HB3 0.15 -0.06 0.00 -0.04 3.93 3.98 1wvtA1 ILE 64 H -0.40 0.67 -0.06 -0.55 8.25 7.92 1wvtA1 ILE 64 HA -0.72 -0.07 0.38 -0.75 4.18 3.03 1wvtA1 ILE 64 HB -0.36 0.14 0.18 -0.04 1.89 1.81 1wvtA1 ILE 64 HG12 -1.10 -0.13 0.03 -0.04 1.49 0.24 1wvtA1 ILE 64 HG13 -1.17 0.22 0.10 -0.04 1.21 0.32 1wvtA1 ILE 64 HG23 -0.52 -0.02 -0.14 -0.04 0.93 0.20 1wvtA1 ILE 64 HD13 -0.32 -0.02 -0.04 -0.04 0.88 0.47 1wvtA1 SER 65 H -0.27 0.68 -0.14 -0.55 8.46 8.19 1wvtA1 SER 65 HA -0.23 -0.04 0.36 -0.75 4.49 3.83 1wvtA1 SER 65 HB2 -0.18 -0.01 0.11 -0.04 3.95 3.83 1wvtA1 SER 65 HB3 -0.35 0.11 0.20 -0.04 3.93 3.84 1wvtA1 SER 66 H -0.38 0.64 -0.20 -0.55 8.46 7.98 1wvtA1 SER 66 HA -0.32 -0.03 0.38 -0.75 4.49 3.77 1wvtA1 SER 66 HB2 -0.42 0.25 0.23 -0.04 3.95 3.96 1wvtA1 SER 66 HB3 -0.12 0.09 0.17 -0.04 3.93 4.02 1wvtA1 GLU 67 H -0.15 0.63 -0.07 -0.55 8.60 8.47 1wvtA1 GLU 67 HA 0.06 0.00 -0.14 -0.75 4.29 3.46 1wvtA1 GLU 67 HB2 -0.10 0.08 0.16 -0.04 2.09 2.19 1wvtA1 GLU 67 HB3 0.14 -0.10 -0.04 -0.04 1.99 1.94 1wvtA1 GLU 67 HG2 0.09 -0.08 0.11 -0.04 2.34 2.42 1wvtA1 GLU 67 HG3 0.02 0.21 0.07 -0.04 2.34 2.60 1wvtA1 ILE 68 H -0.21 0.59 -0.11 -0.55 8.25 7.97 1wvtA1 ILE 68 HA -0.00 0.03 0.44 -0.75 4.18 3.90 1wvtA1 ILE 68 HB -0.16 0.14 0.15 -0.04 1.89 1.97 1wvtA1 ILE 68 HG12 -0.05 0.00 0.15 -0.04 1.49 1.55 1wvtA1 ILE 68 HG13 -0.46 0.01 0.09 -0.04 1.21 0.82 1wvtA1 ILE 68 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.84 1wvtA1 ILE 68 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.58 1wvtA1 ALA 69 H -0.04 0.38 -0.53 -0.55 8.40 7.67 1wvtA1 ALA 69 HA 0.03 0.06 0.63 -0.75 4.34 4.30 1wvtA1 ALA 69 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 1wvtA1 GLY 70 H 0.07 0.57 -0.52 -0.55 8.43 8.00 1wvtA1 GLY 70 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1wvtA1 GLY 70 HA3 -0.03 0.12 0.76 -0.51 4.01 4.36 1wvtA1 PHE 71 H 0.47 0.43 -0.22 -0.55 8.34 8.47 1wvtA1 PHE 71 HA -0.01 0.11 0.67 -0.75 4.62 4.64 1wvtA1 PHE 71 HB2 -0.05 -0.02 0.04 -0.04 3.15 3.08 1wvtA1 PHE 71 HB3 -0.01 -0.01 0.06 -0.04 3.06 3.06 1wvtA1 PHE 71 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.11 1wvtA1 PHE 71 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1wvtA1 PHE 71 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.23 1wvtA1 ASP 72 H 0.03 0.30 -0.07 -0.55 8.40 8.12 1wvtA1 ASP 72 HA 0.09 0.01 0.26 -0.75 4.63 4.23 1wvtA1 ASP 72 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1wvtA1 ASP 72 HB3 0.05 0.03 -0.06 -0.04 2.70 2.68 1wvtA1 ASN 74 HA 0.07 -0.04 0.17 -0.75 4.76 4.21 1wvtA1 ASN 74 HB2 0.04 0.02 0.15 -0.04 2.88 3.05 1wvtA1 ASN 74 HB3 0.03 -0.06 0.11 -0.04 2.79 2.82 1wvtA1 ASN 74 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1wvtA1 ASN 74 HD22 0.02 -0.04 0.01 -0.04 7.74 7.68 1wvtA1 PHE 75 H 0.23 0.14 0.12 -0.55 8.34 8.28 1wvtA1 PHE 75 HA 0.01 0.07 0.60 -0.75 4.62 4.55 1wvtA1 PHE 75 HB2 0.05 0.09 0.07 -0.04 3.15 3.32 1wvtA1 PHE 75 HB3 0.08 -0.08 0.14 -0.04 3.06 3.16 1wvtA1 PHE 75 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.09 1wvtA1 PHE 75 HE2 -0.15 -0.01 -0.03 -0.04 7.38 7.15 1wvtA1 PHE 75 HZ -0.95 -0.00 -0.04 -0.04 7.32 6.29 1wvtA1 SER 76 H -0.30 0.19 0.20 -0.55 8.46 8.00 1wvtA1 SER 76 HA -0.04 0.24 0.79 -0.75 4.49 4.73 1wvtA1 SER 76 HB2 -0.06 -0.07 0.12 -0.04 3.95 3.90 1wvtA1 SER 76 HB3 -0.06 0.21 0.03 -0.04 3.93 4.08 1wvtA1 ASP 77 H -0.02 0.28 0.18 -0.55 8.40 8.29 1wvtA1 ASP 77 HA 0.03 0.07 0.44 -0.75 4.63 4.41 1wvtA1 ASP 77 HB2 -0.00 0.06 0.08 -0.04 2.71 2.81 1wvtA1 ASP 77 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 1wvtA1 GLU 78 H -0.07 0.03 -0.69 -0.55 8.60 7.32 1wvtA1 GLU 78 HA -0.02 0.10 0.41 -0.75 4.29 4.02 1wvtA1 GLU 78 HB2 -0.04 0.01 0.05 -0.04 2.09 2.06 1wvtA1 GLU 78 HB3 -0.09 0.03 -0.03 -0.04 1.99 1.86 1wvtA1 GLU 78 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1wvtA1 GLU 78 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1wvtA1 LYS 79 H -0.19 0.59 -0.21 -0.55 8.42 8.06 1wvtA1 LYS 79 HA -0.05 0.09 0.42 -0.75 4.32 4.02 1wvtA1 LYS 79 HB2 -0.42 0.12 0.12 -0.04 1.87 1.65 1wvtA1 LYS 79 HB3 -0.13 -0.00 -0.03 -0.04 1.79 1.59 1wvtA1 LYS 79 HG2 -0.68 -0.07 0.11 -0.04 1.46 0.79 1wvtA1 LYS 79 HG3 -2.11 0.00 0.04 -0.04 1.46 -0.65 1wvtA1 LYS 79 HD2 -0.13 0.02 0.03 -0.04 1.69 1.57 1wvtA1 LYS 79 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.46 1wvtA1 LYS 79 HE2 -0.24 -0.01 0.02 -0.04 2.99 2.72 1wvtA1 LYS 79 HE3 -0.16 0.02 0.02 -0.04 2.99 2.83 1wvtA1 VAL 80 H 0.08 0.16 -0.23 -0.55 8.24 7.70 1wvtA1 VAL 80 HA 0.18 0.06 0.41 -0.75 4.13 4.03 1wvtA1 VAL 80 HB 0.07 0.13 0.14 -0.04 2.12 2.42 1wvtA1 VAL 80 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1wvtA1 VAL 80 HG23 0.20 -0.02 0.03 -0.04 0.95 1.12 1wvtA1 LYS 81 H 0.03 0.41 -0.11 -0.55 8.42 8.20 1wvtA1 LYS 81 HA 0.02 0.01 0.36 -0.75 4.32 3.96 1wvtA1 LYS 81 HB2 0.01 0.14 0.12 -0.04 1.87 2.11 1wvtA1 LYS 81 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1wvtA1 LYS 81 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 1wvtA1 LYS 81 HG3 0.00 -0.03 0.01 -0.04 1.46 1.41 1wvtA1 LYS 81 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1wvtA1 LYS 81 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1wvtA1 LYS 81 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1wvtA1 LYS 81 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1wvtA1 GLY 82 H 0.04 0.40 -0.48 -0.55 8.43 7.85 1wvtA1 GLY 82 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 1wvtA1 GLY 82 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 1wvtA1 ILE 83 H 0.06 0.43 -0.18 -0.55 8.25 8.01 1wvtA1 ILE 83 HA 0.03 0.04 0.50 -0.75 4.18 4.00 1wvtA1 ILE 83 HB -0.06 0.10 0.16 -0.04 1.89 2.06 1wvtA1 ILE 83 HG12 0.10 0.26 0.11 -0.04 1.49 1.92 1wvtA1 ILE 83 HG13 -0.58 -0.03 -0.01 -0.04 1.21 0.55 1wvtA1 ILE 83 HG23 -0.10 -0.03 -0.24 -0.04 0.93 0.52 1wvtA1 ILE 83 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1wvtA1 GLU 84 H 0.02 0.56 0.03 -0.55 8.60 8.65 1wvtA1 GLU 84 HA 0.01 0.02 0.39 -0.75 4.29 3.96 1wvtA1 GLU 84 HB2 0.02 0.09 0.09 -0.04 2.09 2.24 1wvtA1 GLU 84 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1wvtA1 GLU 84 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1wvtA1 GLU 84 HG3 0.02 0.26 0.05 -0.04 2.34 2.62 1wvtA1 GLU 85 H 0.02 0.48 -0.39 -0.55 8.60 8.16 1wvtA1 GLU 85 HA 0.01 0.02 0.42 -0.75 4.29 3.98 1wvtA1 GLU 85 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1wvtA1 GLU 85 HB3 0.02 0.19 0.13 -0.04 1.99 2.29 1wvtA1 GLU 85 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.08 1wvtA1 GLU 85 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1wvtA1 LEU 86 H 0.05 0.39 -0.13 -0.55 8.37 8.14 1wvtA1 LEU 86 HA 0.05 -0.00 0.45 -0.75 4.35 4.09 1wvtA1 LEU 86 HB2 0.10 0.11 0.25 -0.04 1.64 2.05 1wvtA1 LEU 86 HB3 0.25 -0.06 0.05 -0.04 1.64 1.84 1wvtA1 LEU 86 HG 0.07 0.18 0.13 -0.04 1.64 1.97 1wvtA1 LEU 86 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 1wvtA1 LEU 86 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 1wvtA1 ILE 87 H 0.06 0.72 -0.09 -0.55 8.25 8.39 1wvtA1 ILE 87 HA 0.10 -0.03 0.33 -0.75 4.18 3.83 1wvtA1 ILE 87 HB 0.04 0.13 0.18 -0.04 1.89 2.19 1wvtA1 ILE 87 HG12 0.04 -0.07 -0.05 -0.04 1.49 1.37 1wvtA1 ILE 87 HG13 0.03 0.19 0.02 -0.04 1.21 1.41 1wvtA1 ILE 87 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1wvtA1 ILE 87 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 1wvtA1 THR 88 H 0.03 0.50 -0.23 -0.55 8.28 8.04 1wvtA1 THR 88 HA 0.03 0.01 0.42 -0.75 4.39 4.09 1wvtA1 THR 88 HB 0.00 0.12 0.21 -0.04 4.32 4.61 1wvtA1 THR 88 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1wvtA1 ASN 89 H -0.02 0.57 0.04 -0.55 8.53 8.58 1wvtA1 ASN 89 HA -0.06 0.04 0.47 -0.75 4.76 4.45 1wvtA1 ASN 89 HB2 -0.20 0.03 0.14 -0.04 2.88 2.81 1wvtA1 ASN 89 HB3 -0.20 -0.04 0.05 -0.04 2.79 2.56 1wvtA1 ASN 89 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.87 1wvtA1 ASN 89 HD22 -0.09 -0.03 -0.02 -0.04 7.74 7.55 1wvtA1 TYR 90 H 0.05 0.61 -0.12 -0.55 8.29 8.28 1wvtA1 TYR 90 HA -0.01 0.06 0.56 -0.75 4.56 4.41 1wvtA1 TYR 90 HB2 -0.01 0.16 0.10 -0.04 3.06 3.27 1wvtA1 TYR 90 HB3 -0.02 -0.04 -0.07 -0.04 2.98 2.81 1wvtA1 TYR 90 HD2 -0.00 0.06 0.00 -0.04 7.15 7.17 1wvtA1 TYR 90 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1wvtA1 SER 91 H 0.09 0.50 -0.12 -0.55 8.46 8.38 1wvtA1 SER 91 HA 0.06 0.00 0.45 -0.75 4.49 4.24 1wvtA1 SER 91 HB2 0.04 0.11 0.14 -0.04 3.95 4.19 1wvtA1 SER 91 HB3 0.04 -0.04 0.09 -0.04 3.93 3.99 1wvtA1 LYS 92 H 0.02 0.29 -0.50 -0.55 8.42 7.67 1wvtA1 LYS 92 HA 0.01 0.03 0.35 -0.75 4.32 3.96 1wvtA1 LYS 92 HB2 -0.02 0.21 0.08 -0.04 1.87 2.11 1wvtA1 LYS 92 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 1wvtA1 LYS 92 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1wvtA1 LYS 92 HG3 -0.01 0.28 0.14 -0.04 1.46 1.83 1wvtA1 LYS 92 HD2 -0.04 0.01 0.06 -0.04 1.69 1.69 1wvtA1 LYS 92 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 1wvtA1 LYS 92 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1wvtA1 LYS 92 HE3 -0.02 0.00 -0.13 -0.04 2.99 2.80 1wvtA1 GLU 93 H 0.03 0.35 -0.52 -0.55 8.60 7.92 1wvtA1 GLU 93 HA 0.01 0.05 0.57 -0.75 4.29 4.17 1wvtA1 GLU 93 HB2 0.07 0.27 0.15 -0.04 2.09 2.54 1wvtA1 GLU 93 HB3 0.03 -0.06 -0.04 -0.04 1.99 1.88 1wvtA1 GLU 93 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1wvtA1 GLU 93 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1wvtA1 LEU 94 H 0.02 0.44 -0.20 -0.55 8.37 8.09 1wvtA1 LEU 94 HA 0.01 0.06 0.83 -0.75 4.35 4.50 1wvtA1 LEU 94 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1wvtA1 LEU 94 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1wvtA1 LEU 94 HG 0.02 0.05 -0.01 -0.04 1.64 1.67 1wvtA1 LEU 94 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1wvtA1 LEU 94 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.59 1wvtA1 GLU 95 H 0.01 0.03 0.13 -0.55 8.60 8.21 1wvtA1 GLU 95 HA 0.01 0.12 0.49 -0.75 4.29 4.16 1wvtA1 GLU 95 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 1wvtA1 GLU 95 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 1wvtA1 GLU 95 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 1wvtA1 GLU 95 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 1wvtA1 PRO 96 HA 0.01 0.06 0.53 -0.51 4.44 4.53 1wvtA1 PRO 96 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 1wvtA1 PRO 96 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wvtA1 PRO 96 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1wvtA1 PRO 96 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1wvtA1 PRO 96 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1wvtA1 PRO 96 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1wvtA1 LEU 97 H 0.01 0.13 0.17 -0.55 8.37 8.13 1wvtA1 LEU 97 HA 0.01 0.11 0.71 -0.75 4.35 4.43 1wvtA1 LEU 97 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 1wvtA1 LEU 97 HB3 0.01 -0.01 0.14 -0.04 1.64 1.73 1wvtA1 LEU 97 HG 0.00 -0.04 0.00 -0.04 1.64 1.56 1wvtA1 LEU 97 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1wvtA1 LEU 97 HD23 0.19 -0.01 0.02 -0.04 0.89 1.05 1wvtA1 ARG 98 H -0.00 0.15 0.09 -0.55 8.46 8.15 1wvtA1 ARG 98 HA -0.05 0.23 0.89 -0.75 4.34 4.66 1wvtA1 ARG 98 HB2 0.00 0.00 0.05 -0.04 1.90 1.92 1wvtA1 ARG 98 HB3 0.00 -0.01 0.18 -0.04 1.80 1.93 1wvtA1 ARG 98 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 1wvtA1 ARG 98 HG3 -0.00 0.05 -0.37 -0.04 1.67 1.30 1wvtA1 ARG 98 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1wvtA1 ARG 98 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1wvtA1 ASN 99 H -0.05 0.25 -0.04 -0.55 8.53 8.14 1wvtA1 ASN 99 HA 0.04 0.16 0.66 -0.75 4.76 4.87 1wvtA1 ASN 99 HB2 0.06 -0.06 -0.15 -0.04 2.88 2.68 1wvtA1 ASN 99 HB3 0.13 0.06 -0.06 -0.04 2.79 2.88 1wvtA1 ASN 99 HD21 0.03 0.03 -0.12 -0.04 7.03 6.93 1wvtA1 ASN 99 HD22 0.03 -0.09 -0.21 -0.04 7.74 7.43 1wvtA1 PHE 100 H 0.36 0.19 0.14 -0.55 8.34 8.48 1wvtA1 PHE 100 HA 0.07 0.13 0.78 -0.75 4.62 4.84 1wvtA1 PHE 100 HB2 0.14 -0.04 0.18 -0.04 3.15 3.40 1wvtA1 PHE 100 HB3 -0.02 0.07 0.01 -0.04 3.06 3.08 1wvtA1 PHE 100 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 1wvtA1 PHE 100 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 1wvtA1 PHE 100 HZ -0.05 0.00 -0.04 -0.04 7.32 7.19 1wvtA1 VAL 101 H 0.24 0.16 0.14 -0.55 8.24 8.23 1wvtA1 VAL 101 HA 0.16 0.18 0.73 -0.75 4.13 4.45 1wvtA1 VAL 101 HB 0.46 -0.05 0.10 -0.04 2.12 2.59 1wvtA1 VAL 101 HG13 0.11 0.01 -0.18 -0.04 0.97 0.86 1wvtA1 VAL 101 HG23 0.16 0.02 -0.09 -0.04 0.95 0.99 1wvtA1 LEU 102 H 0.07 0.80 0.25 -0.55 8.37 8.94 1wvtA1 LEU 102 HA -0.02 0.15 0.82 -0.75 4.35 4.55 1wvtA1 LEU 102 HB2 0.03 -0.03 -0.18 -0.04 1.64 1.43 1wvtA1 LEU 102 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 1wvtA1 LEU 102 HG 0.19 -0.07 -0.29 -0.04 1.64 1.43 1wvtA1 LEU 102 HD13 0.17 -0.01 -0.18 -0.04 0.93 0.87 1wvtA1 LEU 102 HD23 0.08 0.02 -0.11 -0.04 0.89 0.83 1wvtA1 PRO 103 HA -0.81 0.01 0.41 -0.51 4.44 3.54 1wvtA1 PRO 103 HB2 -0.12 0.00 0.06 -0.04 2.28 2.18 1wvtA1 PRO 103 HB3 -0.13 0.03 0.08 -0.04 2.02 1.97 1wvtA1 PRO 103 HG2 -0.08 0.03 0.05 -0.04 2.03 1.98 1wvtA1 PRO 103 HG3 -0.27 0.04 0.06 -0.04 2.03 1.82 1wvtA1 PRO 103 HD2 -0.09 0.07 0.16 -0.04 3.68 3.78 1wvtA1 PRO 103 HD3 -0.13 0.17 0.21 -0.04 3.65 3.86 1wvtA1 GLY 104 H -0.01 0.25 0.19 -0.55 8.43 8.31 1wvtA1 GLY 104 HA2 -0.03 0.02 0.30 -0.51 4.01 3.80 1wvtA1 GLY 104 HA3 -0.02 0.11 0.46 -0.51 4.01 4.04 1wvtA1 GLY 105 H -0.00 0.15 0.12 -0.55 8.43 8.16 1wvtA1 GLY 105 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 1wvtA1 GLY 105 HA3 0.04 0.15 0.75 -0.51 4.01 4.44 1wvtA1 HIS 106 H 0.12 0.18 0.15 -0.55 8.41 8.32 1wvtA1 HIS 106 HA 0.01 0.12 0.48 -0.75 4.63 4.49 1wvtA1 HIS 106 HB2 -0.02 0.16 0.10 -0.04 3.26 3.46 1wvtA1 HIS 106 HB3 -0.06 -0.12 0.05 -0.04 3.20 3.03 1wvtA1 HIS 106 HD2 0.05 0.12 0.05 -0.04 6.97 7.15 1wvtA1 HIS 106 HE1 0.17 0.18 0.02 -0.04 7.75 8.08 1wvtA1 ILE 107 H -0.35 0.21 0.18 -0.55 8.25 7.74 1wvtA1 ILE 107 HA 0.03 0.09 0.33 -0.75 4.18 3.88 1wvtA1 ILE 107 HB -0.03 0.06 0.14 -0.04 1.89 2.03 1wvtA1 ILE 107 HG12 0.19 0.05 -0.01 -0.04 1.49 1.68 1wvtA1 ILE 107 HG13 0.43 -0.03 -0.13 -0.04 1.21 1.44 1wvtA1 ILE 107 HG23 -0.04 0.02 0.03 -0.04 0.93 0.89 1wvtA1 ILE 107 HD13 0.11 0.00 0.02 -0.04 0.88 0.97 1wvtA1 ALA 108 H 0.71 0.13 -0.24 -0.55 8.40 8.45 1wvtA1 ALA 108 HA 0.27 0.09 0.40 -0.75 4.34 4.35 1wvtA1 ALA 108 HB3 0.07 0.04 -0.05 -0.04 1.41 1.43 1wvtA1 SER 109 H 0.14 0.15 -0.33 -0.55 8.46 7.87 1wvtA1 SER 109 HA -0.09 0.03 0.50 -0.75 4.49 4.17 1wvtA1 SER 109 HB2 -0.05 -0.10 0.16 -0.04 3.95 3.92 1wvtA1 SER 109 HB3 0.06 0.21 0.13 -0.04 3.93 4.29 1wvtA1 SER 110 H 0.07 0.46 -0.24 -0.55 8.46 8.20 1wvtA1 SER 110 HA 0.10 -0.03 0.35 -0.75 4.49 4.15 1wvtA1 SER 110 HB2 -0.15 0.13 0.02 -0.04 3.95 3.91 1wvtA1 SER 110 HB3 -0.19 -0.01 -0.08 -0.04 3.93 3.61 1wvtA1 PHE 111 H 0.13 0.46 -0.25 -0.55 8.34 8.13 1wvtA1 PHE 111 HA 0.04 0.04 0.52 -0.75 4.62 4.47 1wvtA1 PHE 111 HB2 0.03 0.09 0.10 -0.04 3.15 3.33 1wvtA1 PHE 111 HB3 0.03 -0.03 -0.03 -0.04 3.06 2.99 1wvtA1 PHE 111 HD2 0.03 0.05 -0.02 -0.04 7.28 7.30 1wvtA1 PHE 111 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1wvtA1 PHE 111 HZ 0.02 0.00 -0.03 -0.04 7.32 7.26 1wvtA1 LEU 112 H 0.08 0.52 -0.25 -0.55 8.37 8.18 1wvtA1 LEU 112 HA 0.03 -0.01 0.52 -0.75 4.35 4.13 1wvtA1 LEU 112 HB2 -0.12 0.14 0.26 -0.04 1.64 1.88 1wvtA1 LEU 112 HB3 -0.16 0.09 0.05 -0.04 1.64 1.58 1wvtA1 LEU 112 HG -0.02 0.04 -0.00 -0.04 1.64 1.62 1wvtA1 LEU 112 HD13 -0.17 -0.05 -0.32 -0.04 0.93 0.36 1wvtA1 LEU 112 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 1wvtA1 HIS 113 H 0.04 0.58 -0.09 -0.55 8.41 8.40 1wvtA1 HIS 113 HA 0.06 0.02 0.34 -0.75 4.63 4.29 1wvtA1 HIS 113 HB2 -0.01 0.17 0.18 -0.04 3.26 3.56 1wvtA1 HIS 113 HB3 0.03 -0.04 0.00 -0.04 3.20 3.16 1wvtA1 HIS 113 HD2 0.18 -0.03 0.00 -0.04 6.97 7.09 1wvtA1 HIS 113 HE1 -0.08 0.04 -0.11 -0.04 7.75 7.55 1wvtA1 LEU 114 H 0.10 0.34 -0.41 -0.55 8.37 7.86 1wvtA1 LEU 114 HA 0.07 0.03 0.52 -0.75 4.35 4.21 1wvtA1 LEU 114 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1wvtA1 LEU 114 HB3 0.15 0.14 0.13 -0.04 1.64 2.02 1wvtA1 LEU 114 HG 0.05 0.01 -0.00 -0.04 1.64 1.65 1wvtA1 LEU 114 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 1wvtA1 LEU 114 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1wvtA1 ALA 115 H 0.10 0.57 -0.15 -0.55 8.40 8.37 1wvtA1 ALA 115 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1wvtA1 ALA 115 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1wvtA1 ARG 116 H 0.05 0.63 -0.18 -0.55 8.46 8.42 1wvtA1 ARG 116 HA 0.04 -0.03 0.42 -0.75 4.34 4.01 1wvtA1 ARG 116 HB2 0.05 -0.02 0.07 -0.04 1.90 1.97 1wvtA1 ARG 116 HB3 0.10 0.20 0.15 -0.04 1.80 2.20 1wvtA1 ARG 116 HG2 0.06 -0.05 -0.22 -0.04 1.67 1.42 1wvtA1 ARG 116 HG3 0.06 0.01 0.13 -0.04 1.67 1.82 1wvtA1 ARG 116 HD2 0.21 0.01 0.05 -0.04 3.22 3.45 1wvtA1 ARG 116 HD3 0.23 0.02 0.02 -0.04 3.22 3.44 1wvtA1 ALA 117 H 0.07 0.44 -0.24 -0.55 8.40 8.12 1wvtA1 ALA 117 HA 0.04 0.01 0.45 -0.75 4.34 4.08 1wvtA1 ALA 117 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 1wvtA1 VAL 118 H 0.05 0.61 -0.12 -0.55 8.24 8.23 1wvtA1 VAL 118 HA 0.03 0.03 0.59 -0.75 4.13 4.02 1wvtA1 VAL 118 HB 0.04 0.08 0.13 -0.04 2.12 2.33 1wvtA1 VAL 118 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1wvtA1 VAL 118 HG23 0.05 0.08 0.02 -0.04 0.95 1.07 1wvtA1 CYS 119 H 0.04 0.68 -0.13 -0.55 8.50 8.53 1wvtA1 CYS 119 HA 0.03 -0.02 0.43 -0.75 4.58 4.28 1wvtA1 CYS 119 HB2 0.03 0.06 0.06 -0.04 2.97 3.08 1wvtA1 CYS 119 HB3 0.03 0.13 0.21 -0.04 2.97 3.29 1wvtA1 ARG 120 H 0.03 0.67 -0.06 -0.55 8.46 8.54 1wvtA1 ARG 120 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1wvtA1 ARG 120 HB2 0.02 0.12 0.17 -0.04 1.90 2.16 1wvtA1 ARG 120 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 1wvtA1 ARG 120 HG2 0.00 -0.05 0.04 -0.04 1.67 1.63 1wvtA1 ARG 120 HG3 0.02 0.07 0.09 -0.04 1.67 1.81 1wvtA1 ARG 120 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1wvtA1 ARG 120 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 1wvtA1 ARG 121 H 0.02 0.42 -0.33 -0.55 8.46 8.01 1wvtA1 ARG 121 HA 0.01 0.02 0.50 -0.75 4.34 4.12 1wvtA1 ARG 121 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 1wvtA1 ARG 121 HB3 0.02 0.11 0.23 -0.04 1.80 2.11 1wvtA1 ARG 121 HG2 0.01 0.00 -0.18 -0.04 1.67 1.46 1wvtA1 ARG 121 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.54 1wvtA1 ARG 121 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1wvtA1 ARG 121 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1wvtA1 ALA 122 H 0.02 0.68 -0.07 -0.55 8.40 8.48 1wvtA1 ALA 122 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1wvtA1 ALA 122 HB3 0.01 0.04 0.01 -0.04 1.41 1.44 1wvtA1 GLU 123 H 0.02 0.65 -0.24 -0.55 8.60 8.48 1wvtA1 GLU 123 HA 0.03 -0.05 0.35 -0.75 4.29 3.86 1wvtA1 GLU 123 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 1wvtA1 GLU 123 HB3 0.02 0.17 0.11 -0.04 1.99 2.25 1wvtA1 GLU 123 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 1wvtA1 GLU 123 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.25 1wvtA1 ARG 124 H 0.01 0.47 -0.27 -0.55 8.46 8.12 1wvtA1 ARG 124 HA 0.01 -0.02 0.40 -0.75 4.34 3.99 1wvtA1 ARG 124 HB2 0.01 0.19 0.17 -0.04 1.90 2.22 1wvtA1 ARG 124 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 1wvtA1 ARG 124 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 1wvtA1 ARG 124 HG3 0.01 0.32 0.17 -0.04 1.67 2.12 1wvtA1 ARG 124 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 1wvtA1 ARG 124 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1wvtA1 SER 125 H 0.01 0.45 -0.14 -0.55 8.46 8.23 1wvtA1 SER 125 HA 0.00 0.03 0.50 -0.75 4.49 4.27 1wvtA1 SER 125 HB2 -0.00 0.11 0.17 -0.04 3.95 4.19 1wvtA1 SER 125 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1wvtA1 VAL 126 H 0.01 0.53 -0.15 -0.55 8.24 8.08 1wvtA1 VAL 126 HA 0.01 0.08 0.48 -0.75 4.13 3.95 1wvtA1 VAL 126 HB 0.03 0.12 0.09 -0.04 2.12 2.32 1wvtA1 VAL 126 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.77 1wvtA1 VAL 126 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 1wvtA1 VAL 127 H 0.02 0.58 -0.10 -0.55 8.24 8.19 1wvtA1 VAL 127 HA 0.03 -0.02 0.38 -0.75 4.13 3.77 1wvtA1 VAL 127 HB 0.01 0.14 0.17 -0.04 2.12 2.40 1wvtA1 VAL 127 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1wvtA1 VAL 127 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1wvtA1 THR 128 H 0.01 0.45 -0.26 -0.55 8.28 7.93 1wvtA1 THR 128 HA 0.01 -0.01 0.41 -0.75 4.39 4.05 1wvtA1 THR 128 HB 0.01 0.20 0.15 -0.04 4.32 4.64 1wvtA1 THR 128 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.08 1wvtA1 LEU 129 H 0.01 0.32 -0.38 -0.55 8.37 7.77 1wvtA1 LEU 129 HA 0.01 0.03 0.41 -0.75 4.35 4.05 1wvtA1 LEU 129 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 1wvtA1 LEU 129 HB3 0.03 -0.08 -0.22 -0.04 1.64 1.33 1wvtA1 LEU 129 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1wvtA1 LEU 129 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.69 1wvtA1 LEU 129 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1wvtA1 LEU 130 H 0.02 0.31 -0.64 -0.55 8.37 7.51 1wvtA1 LEU 130 HA 0.02 0.05 0.44 -0.75 4.35 4.10 1wvtA1 LEU 130 HB2 0.02 0.03 0.23 -0.04 1.64 1.88 1wvtA1 LEU 130 HB3 0.01 -0.02 0.05 -0.04 1.64 1.65 1wvtA1 LEU 130 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1wvtA1 LEU 130 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 1wvtA1 LEU 130 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 1wvtA1 LYS 131 H 0.01 0.30 -0.22 -0.55 8.42 7.95 1wvtA1 LYS 131 HA 0.01 0.02 0.55 -0.75 4.32 4.14 1wvtA1 LYS 131 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1wvtA1 LYS 131 HB3 0.00 0.07 -0.02 -0.04 1.79 1.81 1wvtA1 LYS 131 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 1wvtA1 LYS 131 HG3 0.00 -0.13 0.14 -0.04 1.46 1.43 1wvtA1 LYS 131 HD2 0.00 0.00 0.08 -0.04 1.69 1.74 1wvtA1 LYS 131 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1wvtA1 LYS 131 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1wvtA1 LYS 131 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1wvtA1 GLU 132 H 0.00 0.10 0.13 -0.55 8.60 8.28 1wvtA1 GLU 132 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 1wvtA1 GLU 132 HB2 0.00 0.12 -0.41 -0.04 2.09 1.76 1wvtA1 GLU 132 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1wvtA1 GLU 132 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1wvtA1 GLU 132 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 1wvtA1 SER 133 H 0.01 0.09 -1.27 -0.55 8.46 6.74 1wvtA1 SER 133 HA 0.01 0.14 0.35 -0.75 4.49 4.24 1wvtA1 SER 133 HB2 0.00 -0.02 0.23 -0.04 3.95 4.12 1wvtA1 SER 133 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1wvtA1 LYS 134 H 0.02 0.93 0.10 -0.55 8.42 8.91 1wvtA1 LYS 134 HA 0.02 0.14 0.82 -0.75 4.32 4.54 1wvtA1 LYS 134 HB2 0.01 0.09 0.13 -0.04 1.87 2.07 1wvtA1 LYS 134 HB3 0.01 -0.09 0.19 -0.04 1.79 1.85 1wvtA1 LYS 134 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1wvtA1 LYS 134 HG3 0.01 0.09 -0.20 -0.04 1.46 1.32 1wvtA1 LYS 134 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1wvtA1 LYS 134 HD3 0.00 -0.09 0.03 -0.04 1.68 1.58 1wvtA1 LYS 134 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1wvtA1 LYS 134 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1wvtA1 ALA 135 H 0.03 0.26 -0.07 -0.55 8.40 8.07 1wvtA1 ALA 135 HA 0.17 0.05 0.48 -0.75 4.34 4.28 1wvtA1 ALA 135 HB3 0.14 0.02 -0.12 -0.04 1.41 1.41 1wvtA1 LYS 136 H -0.10 0.12 0.10 -0.55 8.42 7.99 1wvtA1 LYS 136 HA -0.14 0.19 0.51 -0.75 4.32 4.12 1wvtA1 LYS 136 HB2 -1.29 0.12 0.16 -0.04 1.87 0.82 1wvtA1 LYS 136 HB3 -0.71 -0.34 0.04 -0.04 1.79 0.73 1wvtA1 LYS 136 HG2 -0.18 0.06 0.08 -0.04 1.46 1.38 1wvtA1 LYS 136 HG3 -0.14 -0.07 0.14 -0.04 1.46 1.35 1wvtA1 LYS 136 HD2 -0.08 0.06 -0.05 -0.04 1.69 1.58 1wvtA1 LYS 136 HD3 -0.07 0.06 0.00 -0.04 1.68 1.63 1wvtA1 LYS 136 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.95 1wvtA1 LYS 136 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.92 1wvtA1 GLU 137 H -0.08 0.22 0.22 -0.55 8.60 8.41 1wvtA1 GLU 137 HA -0.00 0.18 0.50 -0.75 4.29 4.21 1wvtA1 GLU 137 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1wvtA1 GLU 137 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1wvtA1 GLU 137 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1wvtA1 GLU 137 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 1wvtA1 VAL 138 H -0.10 0.07 -0.20 -0.55 8.24 7.46 1wvtA1 VAL 138 HA 0.09 0.12 0.51 -0.75 4.13 4.09 1wvtA1 VAL 138 HB 0.05 0.02 0.04 -0.04 2.12 2.18 1wvtA1 VAL 138 HG13 0.03 0.06 -0.06 -0.04 0.97 0.96 1wvtA1 VAL 138 HG23 0.22 -0.00 -0.22 -0.04 0.95 0.91 1wvtA1 HIS 139 H -0.13 0.12 -0.33 -0.55 8.41 7.52 1wvtA1 HIS 139 HA -0.02 0.06 0.35 -0.75 4.63 4.27 1wvtA1 HIS 139 HB2 -0.00 0.19 0.06 -0.04 3.26 3.47 1wvtA1 HIS 139 HB3 -0.06 0.05 -0.02 -0.04 3.20 3.13 1wvtA1 HIS 139 HD2 -0.26 -0.02 -0.04 -0.04 6.97 6.60 1wvtA1 HIS 139 HE1 -0.04 0.15 -0.01 -0.04 7.75 7.81 1wvtA1 ALA 140 H 0.12 0.31 -0.24 -0.55 8.40 8.04 1wvtA1 ALA 140 HA 0.09 0.07 0.36 -0.75 4.34 4.10 1wvtA1 ALA 140 HB3 0.06 0.05 -0.01 -0.04 1.41 1.47 1wvtA1 LYS 141 H 0.11 0.31 -0.33 -0.55 8.42 7.96 1wvtA1 LYS 141 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1wvtA1 LYS 141 HB2 0.07 0.13 0.16 -0.04 1.87 2.19 1wvtA1 LYS 141 HB3 0.13 0.02 0.16 -0.04 1.79 2.05 1wvtA1 LYS 141 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1wvtA1 LYS 141 HG3 0.07 -0.04 -0.12 -0.04 1.46 1.33 1wvtA1 LYS 141 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1wvtA1 LYS 141 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1wvtA1 LYS 141 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1wvtA1 LYS 141 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1wvtA1 TYR 142 H 0.29 0.59 -0.15 -0.55 8.29 8.47 1wvtA1 TYR 142 HA 0.11 -0.03 0.39 -0.75 4.56 4.27 1wvtA1 TYR 142 HB2 0.30 -0.00 0.08 -0.04 3.06 3.39 1wvtA1 TYR 142 HB3 0.16 0.16 0.14 -0.04 2.98 3.40 1wvtA1 TYR 142 HD2 0.13 -0.03 -0.25 -0.04 7.15 6.96 1wvtA1 TYR 142 HE2 0.11 0.05 -0.10 -0.04 6.85 6.87 1wvtA1 LEU 143 H 0.22 0.55 -0.12 -0.55 8.37 8.47 1wvtA1 LEU 143 HA 0.06 -0.02 0.34 -0.75 4.35 3.99 1wvtA1 LEU 143 HB2 0.08 0.10 0.12 -0.04 1.64 1.90 1wvtA1 LEU 143 HB3 0.06 0.00 0.01 -0.04 1.64 1.67 1wvtA1 LEU 143 HG 0.17 0.20 0.07 -0.04 1.64 2.04 1wvtA1 LEU 143 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 1wvtA1 LEU 143 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.95 1wvtA1 ASN 144 H 0.04 0.46 -0.35 -0.55 8.53 8.13 1wvtA1 ASN 144 HA 0.00 0.02 0.38 -0.75 4.76 4.41 1wvtA1 ASN 144 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1wvtA1 ASN 144 HB3 0.02 0.15 0.20 -0.04 2.79 3.11 1wvtA1 ASN 144 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1wvtA1 ASN 144 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1wvtA1 ARG 145 H -0.04 0.52 -0.01 -0.55 8.46 8.38 1wvtA1 ARG 145 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1wvtA1 ARG 145 HB2 -0.10 0.11 0.18 -0.04 1.90 2.06 1wvtA1 ARG 145 HB3 -0.08 -0.07 -0.04 -0.04 1.80 1.57 1wvtA1 ARG 145 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.60 1wvtA1 ARG 145 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1wvtA1 ARG 145 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.08 1wvtA1 ARG 145 HD3 0.01 0.14 0.05 -0.04 3.22 3.38 1wvtA1 LEU 146 H -0.18 0.60 -0.24 -0.55 8.37 8.00 1wvtA1 LEU 146 HA -0.15 -0.02 0.42 -0.75 4.35 3.85 1wvtA1 LEU 146 HB2 -0.43 0.02 0.04 -0.04 1.64 1.23 1wvtA1 LEU 146 HB3 -0.10 0.19 0.16 -0.04 1.64 1.84 1wvtA1 LEU 146 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 1wvtA1 LEU 146 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1wvtA1 LEU 146 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.90 1wvtA1 SER 147 H -0.03 0.59 -0.10 -0.55 8.46 8.38 1wvtA1 SER 147 HA 0.01 -0.03 0.41 -0.75 4.49 4.13 1wvtA1 SER 147 HB2 0.02 -0.02 0.11 -0.04 3.95 4.01 1wvtA1 SER 147 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 1wvtA1 SER 148 H -0.01 0.32 -0.46 -0.55 8.46 7.77 1wvtA1 SER 148 HA 0.05 0.05 0.49 -0.75 4.49 4.32 1wvtA1 SER 148 HB2 0.00 0.17 0.15 -0.04 3.95 4.23 1wvtA1 SER 148 HB3 0.03 -0.04 0.05 -0.04 3.93 3.92 1wvtA1 LEU 149 H -0.01 0.47 -0.05 -0.55 8.37 8.24 1wvtA1 LEU 149 HA 0.02 0.04 0.50 -0.75 4.35 4.15 1wvtA1 LEU 149 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1wvtA1 LEU 149 HB3 -0.04 0.13 0.22 -0.04 1.64 1.91 1wvtA1 LEU 149 HG -0.06 -0.03 -0.27 -0.04 1.64 1.24 1wvtA1 LEU 149 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1wvtA1 LEU 149 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1wvtA1 LEU 150 H -0.01 0.65 -0.10 -0.55 8.37 8.37 1wvtA1 LEU 150 HA -0.08 -0.02 0.34 -0.75 4.35 3.83 1wvtA1 LEU 150 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 1wvtA1 LEU 150 HB3 -0.02 0.04 0.04 -0.04 1.64 1.65 1wvtA1 LEU 150 HG -0.01 0.17 0.01 -0.04 1.64 1.77 1wvtA1 LEU 150 HD13 0.02 -0.04 -0.22 -0.04 0.93 0.65 1wvtA1 LEU 150 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1wvtA1 PHE 151 H 0.11 0.36 -0.40 -0.55 8.34 7.86 1wvtA1 PHE 151 HA -0.20 0.00 0.38 -0.75 4.62 4.06 1wvtA1 PHE 151 HB2 -0.02 0.04 0.13 -0.04 3.15 3.25 1wvtA1 PHE 151 HB3 -0.03 0.17 0.17 -0.04 3.06 3.33 1wvtA1 PHE 151 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 1wvtA1 PHE 151 HE2 0.11 0.03 -0.01 -0.04 7.38 7.46 1wvtA1 PHE 151 HZ 0.05 -0.02 0.02 -0.04 7.32 7.33 1wvtA1 VAL 152 H 0.05 0.48 -0.10 -0.55 8.24 8.12 1wvtA1 VAL 152 HA -0.15 0.03 0.41 -0.75 4.13 3.67 1wvtA1 VAL 152 HB -0.01 0.09 0.20 -0.04 2.12 2.35 1wvtA1 VAL 152 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1wvtA1 VAL 152 HG23 0.11 0.05 0.09 -0.04 0.95 1.16 1wvtA1 LEU 153 H -0.17 0.70 -0.10 -0.55 8.37 8.25 1wvtA1 LEU 153 HA -0.31 0.02 0.42 -0.75 4.35 3.72 1wvtA1 LEU 153 HB2 -0.19 0.09 0.09 -0.04 1.64 1.59 1wvtA1 LEU 153 HB3 -0.25 -0.07 0.00 -0.04 1.64 1.29 1wvtA1 LEU 153 HG -0.25 0.19 -0.03 -0.04 1.64 1.50 1wvtA1 LEU 153 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1wvtA1 LEU 153 HD23 -0.83 -0.01 -0.03 -0.04 0.89 -0.03 1wvtA1 ALA 154 H -0.31 0.58 -0.24 -0.55 8.40 7.89 1wvtA1 ALA 154 HA -0.25 -0.07 0.47 -0.75 4.34 3.74 1wvtA1 ALA 154 HB3 -0.59 0.03 0.14 -0.04 1.41 0.94 1wvtA1 LEU 155 H -0.39 0.49 -0.22 -0.55 8.37 7.70 1wvtA1 LEU 155 HA -0.17 0.01 0.45 -0.75 4.35 3.89 1wvtA1 LEU 155 HB2 -0.25 0.17 0.15 -0.04 1.64 1.68 1wvtA1 LEU 155 HB3 -0.14 -0.04 0.04 -0.04 1.64 1.45 1wvtA1 LEU 155 HG -0.86 0.15 0.06 -0.04 1.64 0.95 1wvtA1 LEU 155 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 1wvtA1 LEU 155 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.66 1wvtA1 VAL 156 H -0.19 0.46 -0.16 -0.55 8.24 7.80 1wvtA1 VAL 156 HA -0.06 0.07 0.46 -0.75 4.13 3.84 1wvtA1 VAL 156 HB -0.20 0.03 0.20 -0.04 2.12 2.11 1wvtA1 VAL 156 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1wvtA1 VAL 156 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 1wvtA1 VAL 157 H -0.25 0.67 -0.09 -0.55 8.24 8.02 1wvtA1 VAL 157 HA -0.42 0.01 0.38 -0.75 4.13 3.35 1wvtA1 VAL 157 HB -0.32 0.12 0.15 -0.04 2.12 2.03 1wvtA1 VAL 157 HG13 -0.76 -0.05 -0.12 -0.04 0.97 -0.01 1wvtA1 VAL 157 HG23 -0.70 0.04 -0.02 -0.04 0.95 0.23 1wvtA1 ASN 158 H -0.15 0.47 -0.13 -0.55 8.53 8.18 1wvtA1 ASN 158 HA -0.03 -0.12 0.45 -0.75 4.76 4.30 1wvtA1 ASN 158 HB2 -0.06 0.06 0.19 -0.04 2.88 3.02 1wvtA1 ASN 158 HB3 -0.02 0.34 0.02 -0.04 2.79 3.09 1wvtA1 ASN 158 HD21 0.04 0.33 0.20 -0.04 7.03 7.55 1wvtA1 ASN 158 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.65 1wvtA1 LYS 159 H -0.07 0.56 -0.19 -0.55 8.42 8.17 1wvtA1 LYS 159 HA -0.01 0.01 0.48 -0.75 4.32 4.04 1wvtA1 LYS 159 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 1wvtA1 LYS 159 HB3 -0.03 0.06 0.19 -0.04 1.79 1.97 1wvtA1 LYS 159 HG2 0.00 -0.01 -0.14 -0.04 1.46 1.27 1wvtA1 LYS 159 HG3 -0.00 -0.07 0.08 -0.04 1.46 1.42 1wvtA1 LYS 159 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.59 1wvtA1 LYS 159 HD3 0.00 0.12 -0.01 -0.04 1.68 1.75 1wvtA1 LYS 159 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1wvtA1 LYS 159 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 1wvtA1 ARG 160 H -0.05 0.68 -0.01 -0.55 8.46 8.53 1wvtA1 ARG 160 HA 0.02 0.06 0.45 -0.75 4.34 4.11 1wvtA1 ARG 160 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 1wvtA1 ARG 160 HB3 0.07 -0.07 0.07 -0.04 1.80 1.82 1wvtA1 ARG 160 HG2 0.04 -0.02 0.05 -0.04 1.67 1.69 1wvtA1 ARG 160 HG3 0.01 0.13 0.08 -0.04 1.67 1.86 1wvtA1 ARG 160 HD2 0.10 -0.04 -0.05 -0.04 3.22 3.19 1wvtA1 ARG 160 HD3 0.11 -0.04 0.00 -0.04 3.22 3.24 1wvtA1 THR 161 H -0.03 0.43 -0.24 -0.55 8.28 7.90 1wvtA1 THR 161 HA 0.06 0.15 0.78 -0.75 4.39 4.63 1wvtA1 THR 161 HB 0.18 -0.06 0.16 -0.04 4.32 4.56 1wvtA1 THR 161 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.11 1wvtA1 ASN 162 H 0.02 0.35 -0.42 -0.55 8.53 7.93 1wvtA1 ASN 162 HA 0.02 0.06 0.30 -0.75 4.76 4.38 1wvtA1 ASN 162 HB2 0.03 0.17 0.08 -0.04 2.88 3.12 1wvtA1 ASN 162 HB3 0.02 -0.08 0.20 -0.04 2.79 2.89 1wvtA1 ASN 162 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 1wvtA1 ASN 162 HD22 0.03 0.01 -0.16 -0.04 7.74 7.59 1wvtA1 ASN 163 H 0.02 0.66 0.03 -0.55 8.53 8.69 1wvtA1 ASN 163 HA 0.03 0.19 0.89 -0.75 4.76 5.11 1wvtA1 ASN 163 HB2 0.05 -0.06 0.18 -0.04 2.88 3.01 1wvtA1 ASN 163 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 1wvtA1 ASN 163 HD21 0.14 -0.01 -0.05 -0.04 7.03 7.08 1wvtA1 ASN 163 HD22 0.14 -0.03 -0.14 -0.04 7.74 7.66 1wvtA1 PRO 164 HA 0.01 0.02 0.35 -0.51 4.44 4.31 1wvtA1 PRO 164 HB2 0.01 0.00 -0.08 -0.04 2.28 2.17 1wvtA1 PRO 164 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1wvtA1 PRO 164 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 1wvtA1 PRO 164 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1wvtA1 PRO 164 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1wvtA1 PRO 164 HD3 0.02 0.35 0.23 -0.04 3.65 4.20 1wvtA1 ASN 165 H 0.01 0.07 0.12 -0.55 8.53 8.18 1wvtA1 ASN 165 HA 0.02 0.12 0.51 -0.75 4.76 4.66 1wvtA1 ASN 165 HB2 0.03 -0.05 0.02 -0.04 2.88 2.83 1wvtA1 ASN 165 HB3 0.05 0.06 -0.07 -0.04 2.79 2.79 1wvtA1 ASN 165 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 1wvtA1 ASN 165 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1wvtA1 VAL 166 H 0.02 0.20 0.03 -0.55 8.24 7.95 1wvtA1 VAL 166 HA 0.02 0.10 0.62 -0.75 4.13 4.12 1wvtA1 VAL 166 HB -0.00 0.18 -0.09 -0.04 2.12 2.17 1wvtA1 VAL 166 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1wvtA1 VAL 166 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1wvtA1 ILE 167 H 0.05 0.20 0.11 -0.55 8.25 8.07 1wvtA1 ILE 167 HA 0.14 0.21 1.15 -0.75 4.18 4.94 1wvtA1 ILE 167 HB 0.14 0.04 -0.04 -0.04 1.89 1.98 1wvtA1 ILE 167 HG12 0.04 -0.01 0.02 -0.04 1.49 1.49 1wvtA1 ILE 167 HG13 0.04 -0.04 -0.27 -0.04 1.21 0.90 1wvtA1 ILE 167 HG23 0.07 0.02 -0.35 -0.04 0.93 0.63 1wvtA1 ILE 167 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 1wvtA1 TRP 168 H 0.37 0.62 0.21 -0.55 7.97 8.62 1wvtA1 TRP 168 HA 0.02 -0.01 0.44 -0.75 4.62 4.31 1wvtA1 TRP 168 HB2 0.05 0.03 0.04 -0.04 3.23 3.30 1wvtA1 TRP 168 HB3 0.12 -0.04 0.18 -0.04 3.23 3.46 1wvtA1 TRP 168 HD1 -0.01 -0.00 -0.01 -0.04 7.22 7.16 1wvtA1 TRP 168 HE1 -0.03 0.00 -0.03 -0.04 10.20 10.10 1wvtA1 TRP 168 HE3 0.13 -0.05 0.01 -0.04 7.59 7.64 1wvtA1 TRP 168 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.33 1wvtA1 TRP 168 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.13 1wvtA1 TRP 168 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 1wvtA1 ARG 169 H -0.29 0.14 0.14 -0.55 8.46 7.90 1wvtA1 ARG 169 HA -0.42 0.02 0.21 -0.75 4.34 3.40 1wvtA1 ARG 169 HB2 -1.00 0.22 -0.20 -0.04 1.90 0.88 1wvtA1 ARG 169 HB3 -0.45 0.01 0.13 -0.04 1.80 1.45 1wvtA1 ARG 169 HG2 -1.12 0.01 -0.04 -0.04 1.67 0.47 1wvtA1 ARG 169 HG3 -0.52 0.00 0.02 -0.04 1.67 1.13 1wvtA1 ARG 169 HD2 -0.69 -0.00 0.02 -0.04 3.22 2.52 1wvtA1 ARG 169 HD3 -2.72 -0.04 -0.14 -0.04 3.22 0.27