============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 -8.005 34.020 -19.928 -99.200 -91.000 TYR 17 0.840 -6.336 25.279 -14.370 -99.200 -91.000 PHE 20 1.000 -13.275 21.777 -21.734 -99.200 -91.000 TYR 21 0.840 -15.775 29.671 -17.224 -99.200 -91.000 TYR 29 0.840 -11.365 38.496 -19.891 -99.200 -91.000 TYR 35 0.840 -2.254 47.927 -17.131 -99.200 -91.000 TRP 50 1.040 -15.816 32.918 -23.576 -99.200 -91.000 TRP6 50 1.020 -15.992 32.916 -21.190 -99.200 -91.000 HIS 63 0.900 -6.646 65.849 -5.725 -99.200 -91.000 TYR 70 0.840 -14.294 69.952 2.975 -99.200 -91.000 PHE 75 1.000 -8.501 64.632 -1.081 -99.200 -91.000 TYR 79 0.840 -8.944 60.899 -5.114 -99.200 -91.000 TYR 81 0.840 -13.968 50.572 -11.077 -99.200 -91.000 PHE 87 1.000 -17.308 66.197 -3.876 -99.200 -91.000 TYR 91 0.840 -19.957 75.572 8.718 -99.200 -91.000 TYR 93 0.840 -21.903 79.446 0.873 -99.200 -91.000 TRP 109 1.040 -12.678 63.073 -8.826 -99.200 -91.000 TRP6 109 1.020 -13.075 61.268 -7.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA29 VAL 1 HA 0.01 -0.04 0.21 -0.75 4.13 3.56 1vveA29 VAL 1 HB -0.00 0.00 0.03 -0.04 2.12 2.11 1vveA29 VAL 1 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 1vveA29 VAL 1 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1vveA29 LYS 2 H 0.02 0.27 0.20 -0.55 8.42 8.35 1vveA29 LYS 2 HA 0.04 0.06 0.58 -0.75 4.32 4.25 1vveA29 LYS 2 HB2 0.18 -0.13 0.07 -0.04 1.87 1.94 1vveA29 LYS 2 HB3 0.09 0.22 -0.20 -0.04 1.79 1.86 1vveA29 LYS 2 HG2 0.07 0.04 -0.14 -0.04 1.46 1.38 1vveA29 LYS 2 HG3 0.07 -0.02 -0.07 -0.04 1.46 1.40 1vveA29 LYS 2 HD2 0.11 -0.06 -0.04 -0.04 1.69 1.65 1vveA29 LYS 2 HD3 0.20 0.02 -0.05 -0.04 1.68 1.82 1vveA29 LYS 2 HE2 0.10 -0.00 -0.02 -0.04 2.99 3.03 1vveA29 LYS 2 HE3 0.07 0.05 -0.05 -0.04 2.99 3.02 1vveA29 CYS 3 H 0.09 -0.04 0.11 -0.55 8.50 8.12 1vveA29 CYS 3 HA -0.03 0.30 0.83 -0.75 4.58 4.93 1vveA29 CYS 3 HB2 -0.11 -0.04 -0.27 -0.04 2.97 2.52 1vveA29 CYS 3 HB3 -0.28 -0.05 -0.05 -0.04 2.97 2.55 1vveA29 GLN 4 H 0.11 0.18 -0.13 -0.55 8.47 8.09 1vveA29 GLN 4 HA -0.13 0.29 0.33 -0.75 4.36 4.09 1vveA29 GLN 4 HB2 -0.12 -0.02 0.16 -0.04 2.15 2.12 1vveA29 GLN 4 HB3 -0.12 -0.02 0.14 -0.04 2.02 1.98 1vveA29 GLN 4 HG2 0.06 -0.01 0.01 -0.04 2.40 2.42 1vveA29 GLN 4 HG3 0.17 -0.03 -0.09 -0.04 2.39 2.39 1vveA29 GLN 4 HE21 -0.01 -0.09 -0.08 -0.04 6.97 6.75 1vveA29 GLN 4 HE22 0.02 0.54 -0.24 -0.04 7.69 7.97 1vveA29 SER 5 H -0.12 0.14 0.12 -0.55 8.46 8.05 1vveA29 SER 5 HA -0.09 -0.10 0.19 -0.75 4.49 3.74 1vveA29 SER 5 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.86 1vveA29 SER 5 HB3 -0.10 -0.03 0.11 -0.04 3.93 3.88 1vveA29 PRO 6 HA -1.25 0.10 0.40 -0.51 4.44 3.17 1vveA29 PRO 6 HB2 -0.83 0.20 -0.02 -0.04 2.28 1.59 1vveA29 PRO 6 HB3 -2.90 -0.06 0.04 -0.04 2.02 -0.94 1vveA29 PRO 6 HG2 -1.19 0.05 -0.04 -0.04 2.03 0.81 1vveA29 PRO 6 HG3 -1.04 -0.07 -0.01 -0.04 2.03 0.88 1vveA29 PRO 6 HD2 -0.20 -0.02 0.12 -0.04 3.68 3.54 1vveA29 PRO 6 HD3 -0.66 0.09 0.06 -0.04 3.65 3.10 1vveA29 PRO 7 HA -0.13 0.05 0.40 -0.51 4.44 4.26 1vveA29 PRO 7 HB2 -0.10 0.12 0.06 -0.04 2.28 2.32 1vveA29 PRO 7 HB3 -0.08 -0.00 0.11 -0.04 2.02 2.01 1vveA29 PRO 7 HG2 -0.10 0.09 0.00 -0.04 2.03 1.98 1vveA29 PRO 7 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 1vveA29 PRO 7 HD2 -0.55 0.03 0.16 -0.04 3.68 3.28 1vveA29 PRO 7 HD3 -0.33 0.14 0.17 -0.04 3.65 3.59 1vveA29 SER 8 H -0.09 0.03 0.12 -0.55 8.46 7.97 1vveA29 SER 8 HA -0.20 0.12 0.44 -0.75 4.49 4.10 1vveA29 SER 8 HB2 -0.09 0.04 0.04 -0.04 3.95 3.90 1vveA29 SER 8 HB3 -0.07 0.01 0.14 -0.04 3.93 3.97 1vveA29 ILE 9 H -0.21 0.23 0.19 -0.55 8.25 7.90 1vveA29 ILE 9 HA -0.10 0.18 0.71 -0.75 4.18 4.22 1vveA29 ILE 9 HB -0.06 -0.13 0.07 -0.04 1.89 1.72 1vveA29 ILE 9 HG12 -1.32 0.04 -0.26 -0.04 1.49 -0.10 1vveA29 ILE 9 HG13 -0.37 0.08 0.00 -0.04 1.21 0.89 1vveA29 ILE 9 HG23 0.02 0.06 -0.15 -0.04 0.93 0.81 1vveA29 ILE 9 HD13 -0.06 0.04 -0.33 -0.04 0.88 0.49 1vveA29 SER 10 H -0.02 0.19 0.09 -0.55 8.46 8.17 1vveA29 SER 10 HA -0.01 0.03 0.39 -0.75 4.49 4.14 1vveA29 SER 10 HB2 -0.01 0.02 0.17 -0.04 3.95 4.08 1vveA29 SER 10 HB3 -0.01 -0.13 0.20 -0.04 3.93 3.94 1vveA29 ASN 11 H -0.00 0.31 0.44 -0.55 8.53 8.73 1vveA29 ASN 11 HA 0.01 -0.04 0.38 -0.75 4.76 4.36 1vveA29 ASN 11 HB2 0.37 0.37 0.11 -0.04 2.88 3.70 1vveA29 ASN 11 HB3 0.15 -0.09 0.19 -0.04 2.79 3.00 1vveA29 ASN 11 HD21 0.02 0.00 0.09 -0.04 7.03 7.11 1vveA29 ASN 11 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1vveA29 GLY 12 H -0.05 0.18 -0.08 -0.55 8.43 7.93 1vveA29 GLY 12 HA2 -0.02 -0.11 0.61 -0.51 4.01 3.98 1vveA29 GLY 12 HA3 -0.02 0.10 0.25 -0.51 4.01 3.83 1vveA29 ARG 13 H -0.03 0.15 -0.10 -0.55 8.46 7.93 1vveA29 ARG 13 HA -0.04 0.09 0.61 -0.75 4.34 4.25 1vveA29 ARG 13 HB2 -0.03 0.01 -0.01 -0.04 1.90 1.83 1vveA29 ARG 13 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 1vveA29 ARG 13 HG2 -0.14 -0.03 0.01 -0.04 1.67 1.46 1vveA29 ARG 13 HG3 -0.08 -0.01 -0.13 -0.04 1.67 1.41 1vveA29 ARG 13 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.07 1vveA29 ARG 13 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 1vveA29 HIS 14 H 0.03 0.06 0.01 -0.55 8.41 7.97 1vveA29 HIS 14 HA 0.09 0.19 0.39 -0.75 4.63 4.55 1vveA29 HIS 14 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.18 1vveA29 HIS 14 HB3 -0.07 -0.13 0.12 -0.04 3.20 3.08 1vveA29 HIS 14 HD2 -0.20 -0.14 -0.01 -0.04 6.97 6.58 1vveA29 HIS 14 HE1 -0.25 -0.07 -0.32 -0.04 7.75 7.06 1vveA29 ASN 15 H 0.17 -0.04 0.04 -0.55 8.53 8.15 1vveA29 ASN 15 HA 0.10 0.48 0.69 -0.75 4.76 5.28 1vveA29 ASN 15 HB2 0.12 -0.15 0.13 -0.04 2.88 2.94 1vveA29 ASN 15 HB3 0.15 -0.19 0.17 -0.04 2.79 2.88 1vveA29 ASN 15 HD21 0.19 -0.01 0.03 -0.04 7.03 7.20 1vveA29 ASN 15 HD22 0.11 0.06 0.00 -0.04 7.74 7.87 1vveA29 GLY 16 H 0.13 -0.15 0.08 -0.55 8.43 7.93 1vveA29 GLY 16 HA2 0.07 0.11 0.38 -0.51 4.01 4.06 1vveA29 GLY 16 HA3 0.10 0.10 0.30 -0.51 4.01 3.99 1vveA29 TYR 17 H 0.18 -0.01 0.03 -0.55 8.29 7.95 1vveA29 TYR 17 HA 0.01 0.11 0.49 -0.75 4.56 4.41 1vveA29 TYR 17 HB2 0.03 0.22 -0.32 -0.04 3.06 2.95 1vveA29 TYR 17 HB3 0.06 -0.03 0.07 -0.04 2.98 3.04 1vveA29 TYR 17 HD2 0.02 0.00 0.08 -0.04 7.15 7.21 1vveA29 TYR 17 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1vveA29 GLU 18 H 0.01 0.09 0.13 -0.55 8.60 8.29 1vveA29 GLU 18 HA 0.14 0.24 0.84 -0.75 4.29 4.75 1vveA29 GLU 18 HB2 -0.07 0.05 0.03 -0.04 2.09 2.05 1vveA29 GLU 18 HB3 -0.08 0.01 0.06 -0.04 1.99 1.94 1vveA29 GLU 18 HG2 0.03 0.12 -0.00 -0.04 2.34 2.44 1vveA29 GLU 18 HG3 0.24 0.10 -0.21 -0.04 2.34 2.42 1vveA29 ASP 19 H 0.19 0.02 0.09 -0.55 8.40 8.16 1vveA29 ASP 19 HA -0.18 -0.03 0.48 -0.75 4.63 4.14 1vveA29 ASP 19 HB2 -0.22 0.18 -0.67 -0.04 2.71 1.96 1vveA29 ASP 19 HB3 -0.07 0.02 -0.13 -0.04 2.70 2.47 1vveA29 PHE 20 H 0.30 0.04 0.04 -0.55 8.34 8.17 1vveA29 PHE 20 HA 0.15 0.12 0.71 -0.75 4.62 4.84 1vveA29 PHE 20 HB2 0.06 -0.00 0.07 -0.04 3.15 3.24 1vveA29 PHE 20 HB3 0.05 0.03 0.08 -0.04 3.06 3.18 1vveA29 PHE 20 HD2 0.04 -0.06 -0.07 -0.04 7.28 7.14 1vveA29 PHE 20 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1vveA29 PHE 20 HZ 0.02 0.00 -0.01 -0.04 7.32 7.30 1vveA29 TYR 21 H 0.38 0.80 0.01 -0.55 8.29 8.93 1vveA29 TYR 21 HA 0.06 0.16 0.65 -0.75 4.56 4.68 1vveA29 TYR 21 HB2 0.15 0.41 0.05 -0.04 3.06 3.63 1vveA29 TYR 21 HB3 -0.28 -0.03 -0.11 -0.04 2.98 2.52 1vveA29 TYR 21 HD2 0.12 -0.15 -0.44 -0.04 7.15 6.64 1vveA29 TYR 21 HE2 0.18 0.10 -0.14 -0.04 6.85 6.95 1vveA29 THR 22 H 0.17 -0.06 -0.12 -0.55 8.28 7.72 1vveA29 THR 22 HA 0.03 -0.16 0.36 -0.75 4.39 3.86 1vveA29 THR 22 HB -0.02 0.08 0.08 -0.04 4.32 4.42 1vveA29 THR 22 HG23 0.05 0.01 -0.03 -0.04 1.22 1.22 1vveA29 ASP 23 H -0.06 0.28 0.28 -0.55 8.40 8.35 1vveA29 ASP 23 HA -0.16 -0.04 0.67 -0.75 4.63 4.35 1vveA29 ASP 23 HB2 -0.08 -0.08 -0.09 -0.04 2.71 2.42 1vveA29 ASP 23 HB3 -0.06 0.06 -0.02 -0.04 2.70 2.64 1vveA29 GLY 24 H -0.13 0.45 0.46 -0.55 8.43 8.66 1vveA29 GLY 24 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1vveA29 GLY 24 HA3 -0.06 0.13 0.81 -0.51 4.01 4.37 1vveA29 SER 25 H -0.10 0.34 0.19 -0.55 8.46 8.34 1vveA29 SER 25 HA -0.04 0.15 0.74 -0.75 4.49 4.58 1vveA29 SER 25 HB2 0.05 -0.07 -0.04 -0.04 3.95 3.85 1vveA29 SER 25 HB3 -0.61 -0.04 0.05 -0.04 3.93 3.29 1vveA29 VAL 26 H 0.21 0.18 0.17 -0.55 8.24 8.25 1vveA29 VAL 26 HA 0.34 0.21 0.82 -0.75 4.13 4.74 1vveA29 VAL 26 HB 0.12 -0.11 0.06 -0.04 2.12 2.14 1vveA29 VAL 26 HG13 0.07 -0.05 -0.17 -0.04 0.97 0.78 1vveA29 VAL 26 HG23 0.07 0.03 -0.22 -0.04 0.95 0.78 1vveA29 VAL 27 H 0.16 0.30 0.02 -0.55 8.24 8.17 1vveA29 VAL 27 HA 0.13 0.15 0.90 -0.75 4.13 4.55 1vveA29 VAL 27 HB -0.42 -0.01 0.11 -0.04 2.12 1.76 1vveA29 VAL 27 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 1vveA29 VAL 27 HG23 -0.38 0.00 -0.27 -0.04 0.95 0.26 1vveA29 THR 28 H 0.08 0.16 0.03 -0.55 8.28 8.00 1vveA29 THR 28 HA -0.01 0.02 0.33 -0.75 4.39 3.98 1vveA29 THR 28 HB 0.06 0.07 0.02 -0.04 4.32 4.43 1vveA29 THR 28 HG23 0.03 0.06 -0.16 -0.04 1.22 1.10 1vveA29 TYR 29 H 0.01 0.06 0.17 -0.55 8.29 7.97 1vveA29 TYR 29 HA -0.05 0.03 0.48 -0.75 4.56 4.27 1vveA29 TYR 29 HB2 -0.06 -0.16 0.08 -0.04 3.06 2.89 1vveA29 TYR 29 HB3 -0.05 0.07 -0.16 -0.04 2.98 2.79 1vveA29 TYR 29 HD2 -0.15 -0.02 -0.16 -0.04 7.15 6.77 1vveA29 TYR 29 HE2 -0.49 -0.06 -0.10 -0.04 6.85 6.15 1vveA29 SER 30 H 0.09 0.38 -0.16 -0.55 8.46 8.22 1vveA29 SER 30 HA 0.04 0.03 0.43 -0.75 4.49 4.23 1vveA29 SER 30 HB2 -0.00 -0.12 -0.08 -0.04 3.95 3.71 1vveA29 SER 30 HB3 0.02 0.04 0.05 -0.04 3.93 4.00 1vveA29 CYS 31 H 0.01 0.17 0.20 -0.55 8.50 8.34 1vveA29 CYS 31 HA 0.04 0.18 1.07 -0.75 4.58 5.12 1vveA29 CYS 31 HB2 0.06 0.06 0.12 -0.04 2.97 3.18 1vveA29 CYS 31 HB3 0.19 0.00 0.08 -0.04 2.97 3.20 1vveA29 ASN 32 H -0.07 0.47 0.24 -0.55 8.53 8.62 1vveA29 ASN 32 HA -0.17 -0.02 0.30 -0.75 4.76 4.11 1vveA29 ASN 32 HB2 -0.75 0.18 0.17 -0.04 2.88 2.44 1vveA29 ASN 32 HB3 -0.92 0.03 -0.16 -0.04 2.79 1.69 1vveA29 ASN 32 HD21 -0.16 -0.00 -0.04 -0.04 7.03 6.78 1vveA29 ASN 32 HD22 -0.15 -0.02 -0.01 -0.04 7.74 7.53 1vveA29 SER 33 H -0.16 0.08 0.12 -0.55 8.46 7.96 1vveA29 SER 33 HA -0.05 0.07 0.49 -0.75 4.49 4.25 1vveA29 SER 33 HB2 -0.06 0.02 0.14 -0.04 3.95 4.01 1vveA29 SER 33 HB3 -0.09 -0.03 0.23 -0.04 3.93 4.00 1vveA29 GLY 34 H 0.01 0.24 0.28 -0.55 8.43 8.41 1vveA29 GLY 34 HA2 0.05 -0.04 0.26 -0.51 4.01 3.77 1vveA29 GLY 34 HA3 0.06 0.19 0.85 -0.51 4.01 4.59 1vveA29 TYR 35 H 0.13 0.33 0.02 -0.55 8.29 8.22 1vveA29 TYR 35 HA -0.03 0.24 0.84 -0.75 4.56 4.85 1vveA29 TYR 35 HB2 -0.03 0.06 -0.02 -0.04 3.06 3.03 1vveA29 TYR 35 HB3 -0.03 -0.01 -0.15 -0.04 2.98 2.75 1vveA29 TYR 35 HD2 -0.03 0.16 -0.39 -0.04 7.15 6.85 1vveA29 TYR 35 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.69 1vveA29 SER 36 H -0.03 0.32 0.29 -0.55 8.46 8.50 1vveA29 SER 36 HA -0.08 -0.00 0.42 -0.75 4.49 4.08 1vveA29 SER 36 HB2 -0.02 -0.14 0.08 -0.04 3.95 3.83 1vveA29 SER 36 HB3 -0.06 -0.04 -0.13 -0.04 3.93 3.66 1vveA29 LEU 37 H -0.24 0.07 0.16 -0.55 8.37 7.82 1vveA29 LEU 37 HA -0.06 0.45 0.85 -0.75 4.35 4.84 1vveA29 LEU 37 HB2 -0.06 0.07 0.06 -0.04 1.64 1.67 1vveA29 LEU 37 HB3 -0.18 -0.08 0.21 -0.04 1.64 1.54 1vveA29 LEU 37 HG -0.04 -0.01 -0.24 -0.04 1.64 1.30 1vveA29 LEU 37 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.78 1vveA29 LEU 37 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.67 1vveA29 ILE 38 H -0.05 0.71 0.37 -0.55 8.25 8.73 1vveA29 ILE 38 HA -0.02 0.18 0.86 -0.75 4.18 4.45 1vveA29 ILE 38 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1vveA29 ILE 38 HG12 -0.04 0.14 0.08 -0.04 1.49 1.64 1vveA29 ILE 38 HG13 -0.02 -0.00 -0.08 -0.04 1.21 1.07 1vveA29 ILE 38 HG23 0.08 0.01 0.04 -0.04 0.93 1.03 1vveA29 ILE 38 HD13 -0.05 0.06 -0.54 -0.04 0.88 0.31 1vveA29 GLY 39 H 0.05 0.27 0.21 -0.55 8.43 8.41 1vveA29 GLY 39 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1vveA29 GLY 39 HA3 -0.00 0.11 0.80 -0.51 4.01 4.40 1vveA29 ASN 40 H -0.02 0.24 -0.12 -0.55 8.53 8.09 1vveA29 ASN 40 HA 0.02 0.18 0.80 -0.75 4.76 5.01 1vveA29 ASN 40 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.85 1vveA29 ASN 40 HB3 0.00 0.17 0.18 -0.04 2.79 3.11 1vveA29 ASN 40 HD21 0.01 -0.05 -0.13 -0.04 7.03 6.82 1vveA29 ASN 40 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1vveA29 SER 41 H -0.00 0.16 -0.51 -0.55 8.46 7.56 1vveA29 SER 41 HA -0.02 -0.01 0.19 -0.75 4.49 3.90 1vveA29 SER 41 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1vveA29 SER 41 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1vveA29 GLY 42 H -0.07 -0.06 -0.37 -0.55 8.43 7.39 1vveA29 GLY 42 HA2 -0.08 -0.01 -0.16 -0.51 4.01 3.26 1vveA29 GLY 42 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1vveA29 VAL 43 H -0.31 0.61 0.30 -0.55 8.24 8.28 1vveA29 VAL 43 HA -0.12 0.37 0.40 -0.75 4.13 4.02 1vveA29 VAL 43 HB 0.06 -0.13 0.01 -0.04 2.12 2.02 1vveA29 VAL 43 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 1vveA29 VAL 43 HG23 -1.33 0.06 0.14 -0.04 0.95 -0.21 1vveA29 LEU 44 H 0.22 0.20 0.14 -0.55 8.37 8.38 1vveA29 LEU 44 HA 0.11 0.27 0.95 -0.75 4.35 4.92 1vveA29 LEU 44 HB2 0.04 0.13 -0.11 -0.04 1.64 1.66 1vveA29 LEU 44 HB3 0.04 0.14 0.23 -0.04 1.64 2.01 1vveA29 LEU 44 HG -0.04 -0.08 -0.34 -0.04 1.64 1.14 1vveA29 LEU 44 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 1vveA29 LEU 44 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1vveA29 CYS 45 H -0.34 0.50 0.14 -0.55 8.50 8.25 1vveA29 CYS 45 HA -0.59 0.17 0.46 -0.75 4.58 3.86 1vveA29 CYS 45 HB2 -3.82 -0.00 -0.02 -0.04 2.97 -0.91 1vveA29 CYS 45 HB3 -1.02 -0.03 -0.06 -0.04 2.97 1.82 1vveA29 SER 46 H -0.21 0.59 0.18 -0.55 8.46 8.47 1vveA29 SER 46 HA -0.14 -0.16 1.01 -0.75 4.49 4.45 1vveA29 SER 46 HB2 -0.08 0.01 -0.12 -0.04 3.95 3.72 1vveA29 SER 46 HB3 -0.08 0.12 0.17 -0.04 3.93 4.10 1vveA29 GLY 47 H -0.12 0.12 0.17 -0.55 8.43 8.05 1vveA29 GLY 47 HA2 -0.06 0.04 0.27 -0.51 4.01 3.75 1vveA29 GLY 47 HA3 -0.06 0.24 0.86 -0.51 4.01 4.54 1vveA29 GLY 48 H -0.16 0.11 -0.03 -0.55 8.43 7.80 1vveA29 GLY 48 HA2 -0.11 0.08 -0.04 -0.51 4.01 3.43 1vveA29 GLY 48 HA3 -0.05 0.08 0.54 -0.51 4.01 4.06 1vveA29 GLU 49 H -0.17 -0.00 -0.56 -0.55 8.60 7.32 1vveA29 GLU 49 HA -0.01 0.16 0.86 -0.75 4.29 4.55 1vveA29 GLU 49 HB2 -0.05 0.02 -0.10 -0.04 2.09 1.92 1vveA29 GLU 49 HB3 -0.00 0.05 -0.07 -0.04 1.99 1.92 1vveA29 GLU 49 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1vveA29 GLU 49 HG3 -0.01 0.21 -0.37 -0.04 2.34 2.13 1vveA29 TRP 50 H 0.18 0.16 0.06 -0.55 7.97 7.83 1vveA29 TRP 50 HA -0.02 -0.02 0.28 -0.75 4.62 4.10 1vveA29 TRP 50 HB2 -0.02 0.02 0.11 -0.04 3.23 3.30 1vveA29 TRP 50 HB3 -0.05 0.01 -0.07 -0.04 3.23 3.07 1vveA29 TRP 50 HD1 -0.03 0.03 -0.03 -0.04 7.22 7.15 1vveA29 TRP 50 HE1 -0.07 0.42 -0.35 -0.04 10.20 10.16 1vveA29 TRP 50 HE3 -0.11 -0.06 -0.17 -0.04 7.59 7.22 1vveA29 TRP 50 HZ2 -0.37 0.10 -0.22 -0.04 7.44 6.90 1vveA29 TRP 50 HZ3 -0.09 -0.06 -0.28 -0.04 7.13 6.66 1vveA29 TRP 50 HH2 -0.98 -0.03 -0.27 -0.04 7.19 5.86 1vveA29 SER 51 H 0.19 0.22 0.11 -0.55 8.46 8.43 1vveA29 SER 51 HA 0.08 0.10 0.75 -0.75 4.49 4.67 1vveA29 SER 51 HB2 0.02 0.11 -0.07 -0.04 3.95 3.97 1vveA29 SER 51 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.89 1vveA29 ASP 52 H 0.04 0.13 0.14 -0.55 8.40 8.15 1vveA29 ASP 52 HA 0.01 0.03 0.35 -0.75 4.63 4.27 1vveA29 ASP 52 HB2 0.02 -0.05 -0.57 -0.04 2.71 2.07 1vveA29 ASP 52 HB3 0.01 0.07 0.35 -0.04 2.70 3.09 1vveA29 PRO 53 HA -0.23 0.09 0.58 -0.51 4.44 4.37 1vveA29 PRO 53 HB2 0.09 0.16 -0.03 -0.04 2.28 2.46 1vveA29 PRO 53 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.89 1vveA29 PRO 53 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 1vveA29 PRO 53 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1vveA29 PRO 53 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1vveA29 PRO 53 HD3 0.03 -0.10 0.16 -0.04 3.65 3.70 1vveA29 PRO 54 HA -0.00 0.13 0.75 -0.51 4.44 4.80 1vveA29 PRO 54 HB2 0.00 0.07 -0.08 -0.04 2.28 2.23 1vveA29 PRO 54 HB3 -0.03 -0.25 -0.18 -0.04 2.02 1.52 1vveA29 PRO 54 HG2 0.02 0.12 -0.03 -0.04 2.03 2.09 1vveA29 PRO 54 HG3 -0.10 -0.27 -0.04 -0.04 2.03 1.57 1vveA29 PRO 54 HD2 -0.49 0.11 0.16 -0.04 3.68 3.42 1vveA29 PRO 54 HD3 -0.27 0.22 0.09 -0.04 3.65 3.65 1vveA29 THR 55 H 0.00 0.70 0.45 -0.55 8.28 8.89 1vveA29 THR 55 HA 0.03 0.12 0.90 -0.75 4.39 4.69 1vveA29 THR 55 HB -0.03 -0.02 -0.03 -0.04 4.32 4.20 1vveA29 THR 55 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 1vveA29 CYS 56 H 0.00 0.12 0.04 -0.55 8.50 8.12 1vveA29 CYS 56 HA 0.01 0.33 0.79 -0.75 4.58 4.96 1vveA29 CYS 56 HB2 0.09 0.26 -0.05 -0.04 2.97 3.23 1vveA29 CYS 56 HB3 0.23 -0.06 0.17 -0.04 2.97 3.26 1vveA29 GLN 57 H -0.11 0.41 -0.09 -0.55 8.47 8.13 1vveA29 GLN 57 HA -0.55 0.22 0.84 -0.75 4.36 4.12 1vveA29 GLN 57 HB2 -0.16 -0.02 0.07 -0.04 2.15 2.01 1vveA29 GLN 57 HB3 -0.17 0.03 0.06 -0.04 2.02 1.89 1vveA29 GLN 57 HG2 -0.09 -0.12 -0.30 -0.04 2.40 1.85 1vveA29 GLN 57 HG3 -0.09 0.09 -0.12 -0.04 2.39 2.23 1vveA29 GLN 57 HE21 -0.06 -0.00 -0.13 -0.04 6.97 6.74 1vveA29 GLN 57 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.57 1vveA29 ILE 58 H -0.24 0.20 0.15 -0.55 8.25 7.81 1vveA29 ILE 58 HA -0.10 0.16 1.06 -0.75 4.18 4.55 1vveA29 ILE 58 HB -0.08 -0.02 0.12 -0.04 1.89 1.86 1vveA29 ILE 58 HG12 -0.11 0.05 -0.03 -0.04 1.49 1.36 1vveA29 ILE 58 HG13 -0.63 -0.03 -0.33 -0.04 1.21 0.19 1vveA29 ILE 58 HG23 0.03 0.05 0.07 -0.04 0.93 1.03 1vveA29 ILE 58 HD13 -0.17 -0.00 0.10 -0.04 0.88 0.76 1vveA29 VAL 59 H -0.03 0.19 0.08 -0.55 8.24 7.93 1vveA29 VAL 59 HA -0.04 0.13 0.91 -0.75 4.13 4.36 1vveA29 VAL 59 HB 0.01 0.17 0.07 -0.04 2.12 2.33 1vveA29 VAL 59 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.68 1vveA29 VAL 59 HG23 0.05 -0.05 0.01 -0.04 0.95 0.92 1vveA29 LYS 60 H -0.04 0.09 -0.25 -0.55 8.42 7.68 1vveA29 LYS 60 HA -0.02 0.15 0.36 -0.75 4.32 4.05 1vveA29 LYS 60 HB2 -0.03 0.03 -0.01 -0.04 1.87 1.81 1vveA29 LYS 60 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 1vveA29 LYS 60 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1vveA29 LYS 60 HG3 -0.02 -0.13 0.02 -0.04 1.46 1.29 1vveA29 LYS 60 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1vveA29 LYS 60 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1vveA29 LYS 60 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1vveA29 LYS 60 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1vveA29 CYS 61 H -0.01 0.12 0.16 -0.55 8.50 8.21 1vveA29 CYS 61 HA -0.14 0.14 0.88 -0.75 4.58 4.71 1vveA29 CYS 61 HB2 0.25 -0.35 0.00 -0.04 2.97 2.83 1vveA29 CYS 61 HB3 -0.14 0.06 -0.00 -0.04 2.97 2.84 1vveA29 PRO 62 HA 0.08 0.12 0.56 -0.51 4.44 4.69 1vveA29 PRO 62 HB2 0.23 0.08 0.05 -0.04 2.28 2.60 1vveA29 PRO 62 HB3 0.09 0.05 0.02 -0.04 2.02 2.14 1vveA29 PRO 62 HG2 0.27 -0.02 -0.02 -0.04 2.03 2.22 1vveA29 PRO 62 HG3 0.03 0.15 -0.15 -0.04 2.03 2.02 1vveA29 PRO 62 HD2 -0.32 0.18 0.10 -0.04 3.68 3.60 1vveA29 PRO 62 HD3 -0.16 0.07 0.01 -0.04 3.65 3.53 1vveA29 HIS 63 H 0.63 0.12 -0.04 -0.55 8.41 8.57 1vveA29 HIS 63 HA 0.63 0.11 0.29 -0.75 4.63 4.91 1vveA29 HIS 63 HB2 0.26 -0.01 -0.69 -0.04 3.26 2.78 1vveA29 HIS 63 HB3 0.25 -0.14 -0.08 -0.04 3.20 3.19 1vveA29 HIS 63 HD2 0.19 -0.10 0.04 -0.04 6.97 7.05 1vveA29 HIS 63 HE1 0.05 -0.09 -0.07 -0.04 7.75 7.60 1vveA29 PRO 64 HA -0.89 0.13 0.43 -0.51 4.44 3.60 1vveA29 PRO 64 HB2 -0.74 0.01 0.14 -0.04 2.28 1.66 1vveA29 PRO 64 HB3 -3.51 0.03 0.05 -0.04 2.02 -1.45 1vveA29 PRO 64 HG2 -0.44 -0.03 0.05 -0.04 2.03 1.57 1vveA29 PRO 64 HG3 -1.97 0.08 0.06 -0.04 2.03 0.16 1vveA29 PRO 64 HD2 0.31 0.14 0.06 -0.04 3.68 4.15 1vveA29 PRO 64 HD3 -0.03 0.13 0.07 -0.04 3.65 3.78 1vveA29 THR 65 H 0.06 0.56 -0.06 -0.55 8.28 8.28 1vveA29 THR 65 HA 0.06 0.02 0.46 -0.75 4.39 4.18 1vveA29 THR 65 HB 0.03 0.00 -0.08 -0.04 4.32 4.23 1vveA29 THR 65 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1vveA29 ILE 66 H 0.03 0.13 0.14 -0.55 8.25 8.00 1vveA29 ILE 66 HA -0.11 0.22 0.53 -0.75 4.18 4.06 1vveA29 ILE 66 HB -0.49 0.20 -0.22 -0.04 1.89 1.33 1vveA29 ILE 66 HG12 -0.06 -0.27 -0.57 -0.04 1.49 0.54 1vveA29 ILE 66 HG13 -0.19 0.06 0.10 -0.04 1.21 1.14 1vveA29 ILE 66 HG23 0.16 0.06 -0.54 -0.04 0.93 0.58 1vveA29 ILE 66 HD13 -0.35 -0.03 -0.32 -0.04 0.88 0.13 1vveA29 SER 67 H -0.10 0.30 0.11 -0.55 8.46 8.23 1vveA29 SER 67 HA -0.04 0.06 0.55 -0.75 4.49 4.30 1vveA29 SER 67 HB2 -0.08 0.02 0.20 -0.04 3.95 4.05 1vveA29 SER 67 HB3 -0.10 0.11 0.10 -0.04 3.93 4.00 1vveA29 ASN 68 H -0.01 0.22 0.25 -0.55 8.53 8.44 1vveA29 ASN 68 HA 0.04 0.02 0.37 -0.75 4.76 4.44 1vveA29 ASN 68 HB2 -0.08 0.09 -0.41 -0.04 2.88 2.44 1vveA29 ASN 68 HB3 0.07 -0.03 0.26 -0.04 2.79 3.06 1vveA29 ASN 68 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1vveA29 ASN 68 HD22 0.09 0.03 0.04 -0.04 7.74 7.86 1vveA29 GLY 69 H 0.10 0.08 -0.69 -0.55 8.43 7.38 1vveA29 GLY 69 HA2 0.17 0.06 0.55 -0.51 4.01 4.28 1vveA29 GLY 69 HA3 0.05 -0.03 0.12 -0.51 4.01 3.63 1vveA29 TYR 70 H 0.46 -0.01 -0.08 -0.55 8.29 8.10 1vveA29 TYR 70 HA 0.17 0.06 0.26 -0.75 4.56 4.30 1vveA29 TYR 70 HB2 -0.10 -0.01 0.16 -0.04 3.06 3.07 1vveA29 TYR 70 HB3 -0.03 -0.07 0.12 -0.04 2.98 2.96 1vveA29 TYR 70 HD2 -0.07 -0.09 -0.08 -0.04 7.15 6.88 1vveA29 TYR 70 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.73 1vveA29 LEU 71 H -0.07 0.11 0.15 -0.55 8.37 8.01 1vveA29 LEU 71 HA -0.47 0.13 1.11 -0.75 4.35 4.37 1vveA29 LEU 71 HB2 -0.53 -0.12 -0.06 -0.04 1.64 0.89 1vveA29 LEU 71 HB3 -1.45 0.03 -0.39 -0.04 1.64 -0.21 1vveA29 LEU 71 HG -0.33 -0.03 -0.09 -0.04 1.64 1.14 1vveA29 LEU 71 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.70 1vveA29 LEU 71 HD23 -0.07 -0.04 -0.11 -0.04 0.89 0.62 1vveA29 SER 72 H -0.29 0.39 0.14 -0.55 8.46 8.15 1vveA29 SER 72 HA -0.08 0.16 0.71 -0.75 4.49 4.53 1vveA29 SER 72 HB2 -0.36 0.00 -0.27 -0.04 3.95 3.28 1vveA29 SER 72 HB3 -0.11 0.00 0.08 -0.04 3.93 3.86 1vveA29 SER 73 H -0.12 0.05 0.01 -0.55 8.46 7.86 1vveA29 SER 73 HA -0.02 0.25 0.92 -0.75 4.49 4.88 1vveA29 SER 73 HB2 -0.08 0.07 0.09 -0.04 3.95 3.99 1vveA29 SER 73 HB3 -0.10 -0.30 0.36 -0.04 3.93 3.85 1vveA29 GLY 74 H -0.01 0.08 0.11 -0.55 8.43 8.06 1vveA29 GLY 74 HA2 0.09 0.26 0.92 -0.51 4.01 4.77 1vveA29 GLY 74 HA3 0.08 0.00 0.34 -0.51 4.01 3.92 1vveA29 PHE 75 H 0.24 0.19 -0.22 -0.55 8.34 8.01 1vveA29 PHE 75 HA 0.35 0.18 0.70 -0.75 4.62 5.10 1vveA29 PHE 75 HB2 -0.03 -0.04 -0.09 -0.04 3.15 2.95 1vveA29 PHE 75 HB3 0.05 0.01 -0.07 -0.04 3.06 3.02 1vveA29 PHE 75 HD2 0.05 -0.01 -0.27 -0.04 7.28 7.01 1vveA29 PHE 75 HE2 0.03 -0.04 -0.16 -0.04 7.38 7.17 1vveA29 PHE 75 HZ 0.05 0.00 -0.14 -0.04 7.32 7.19 1vveA29 LYS 76 H -1.30 0.27 0.12 -0.55 8.42 6.95 1vveA29 LYS 76 HA -0.16 0.04 0.46 -0.75 4.32 3.91 1vveA29 LYS 76 HB2 -0.21 0.03 -0.63 -0.04 1.87 1.02 1vveA29 LYS 76 HB3 -0.67 0.32 0.01 -0.04 1.79 1.40 1vveA29 LYS 76 HG2 -0.06 0.02 0.20 -0.04 1.46 1.58 1vveA29 LYS 76 HG3 -0.09 0.00 0.03 -0.04 1.46 1.35 1vveA29 LYS 76 HD2 -0.15 0.04 0.03 -0.04 1.69 1.58 1vveA29 LYS 76 HD3 -0.28 -0.21 0.10 -0.04 1.68 1.25 1vveA29 LYS 76 HE2 -0.05 -0.08 0.12 -0.04 2.99 2.93 1vveA29 LYS 76 HE3 -0.02 0.07 0.09 -0.04 2.99 3.08 1vveA29 ARG 77 H -0.14 0.13 0.15 -0.55 8.46 8.04 1vveA29 ARG 77 HA 0.16 0.04 0.39 -0.75 4.34 4.17 1vveA29 ARG 77 HB2 -0.09 -0.05 0.16 -0.04 1.90 1.88 1vveA29 ARG 77 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 1vveA29 ARG 77 HG2 0.14 0.03 0.08 -0.04 1.67 1.88 1vveA29 ARG 77 HG3 0.10 -0.04 0.10 -0.04 1.67 1.79 1vveA29 ARG 77 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 1vveA29 ARG 77 HD3 0.01 -0.00 0.05 -0.04 3.22 3.23 1vveA29 SER 78 H -0.53 0.02 -0.37 -0.55 8.46 7.04 1vveA29 SER 78 HA -0.36 0.26 0.65 -0.75 4.49 4.29 1vveA29 SER 78 HB2 -0.20 -0.02 -0.06 -0.04 3.95 3.64 1vveA29 SER 78 HB3 -0.14 -0.01 0.13 -0.04 3.93 3.88 1vveA29 TYR 79 H 0.04 0.08 0.05 -0.55 8.29 7.91 1vveA29 TYR 79 HA -0.00 0.15 0.68 -0.75 4.56 4.63 1vveA29 TYR 79 HB2 -0.16 0.08 0.12 -0.04 3.06 3.05 1vveA29 TYR 79 HB3 0.05 0.02 0.13 -0.04 2.98 3.14 1vveA29 TYR 79 HD2 0.15 -0.01 -0.15 -0.04 7.15 7.10 1vveA29 TYR 79 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 1vveA29 SER 80 H 0.04 0.21 0.05 -0.55 8.46 8.22 1vveA29 SER 80 HA -0.01 0.32 0.50 -0.75 4.49 4.54 1vveA29 SER 80 HB2 0.06 -0.07 0.12 -0.04 3.95 4.02 1vveA29 SER 80 HB3 0.04 0.16 -0.44 -0.04 3.93 3.66 1vveA29 TYR 81 H 0.19 0.03 0.09 -0.55 8.29 8.04 1vveA29 TYR 81 HA -0.11 0.23 0.09 -0.75 4.56 4.01 1vveA29 TYR 81 HB2 -0.05 -0.07 0.02 -0.04 3.06 2.91 1vveA29 TYR 81 HB3 -0.04 -0.10 0.11 -0.04 2.98 2.91 1vveA29 TYR 81 HD2 -0.02 -0.05 -0.09 -0.04 7.15 6.95 1vveA29 TYR 81 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 1vveA29 ASN 82 H -0.05 -0.09 -0.64 -0.55 8.53 7.20 1vveA29 ASN 82 HA -0.28 0.12 0.28 -0.75 4.76 4.12 1vveA29 ASN 82 HB2 -0.29 0.14 -0.43 -0.04 2.88 2.26 1vveA29 ASN 82 HB3 0.06 -0.10 0.03 -0.04 2.79 2.74 1vveA29 ASN 82 HD21 0.06 -0.02 0.05 -0.04 7.03 7.09 1vveA29 ASN 82 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 1vveA29 ASP 83 H 0.05 0.12 0.06 -0.55 8.40 8.08 1vveA29 ASP 83 HA 0.12 0.03 0.38 -0.75 4.63 4.40 1vveA29 ASP 83 HB2 0.19 0.11 -0.28 -0.04 2.71 2.69 1vveA29 ASP 83 HB3 0.38 0.13 0.18 -0.04 2.70 3.35 1vveA29 ASN 84 H 0.08 0.02 0.02 -0.55 8.53 8.10 1vveA29 ASN 84 HA 0.17 0.21 0.61 -0.75 4.76 5.00 1vveA29 ASN 84 HB2 0.04 -0.03 -0.04 -0.04 2.88 2.81 1vveA29 ASN 84 HB3 0.03 -0.08 0.14 -0.04 2.79 2.84 1vveA29 ASN 84 HD21 0.06 -0.04 -0.53 -0.04 7.03 6.48 1vveA29 ASN 84 HD22 0.04 0.04 -0.58 -0.04 7.74 7.19 1vveA29 VAL 85 H 0.01 0.45 0.39 -0.55 8.24 8.54 1vveA29 VAL 85 HA -0.17 -0.10 0.61 -0.75 4.13 3.72 1vveA29 VAL 85 HB -0.70 -0.05 -0.06 -0.04 2.12 1.26 1vveA29 VAL 85 HG13 -0.31 0.08 -0.03 -0.04 0.97 0.68 1vveA29 VAL 85 HG23 -1.18 0.03 0.10 -0.04 0.95 -0.15 1vveA29 ASP 86 H -0.20 -0.03 0.24 -0.55 8.40 7.85 1vveA29 ASP 86 HA -0.16 0.16 0.80 -0.75 4.63 4.68 1vveA29 ASP 86 HB2 -0.10 -0.04 0.19 -0.04 2.71 2.72 1vveA29 ASP 86 HB3 -0.14 -0.06 0.07 -0.04 2.70 2.52 1vveA29 PHE 87 H -0.00 1.23 0.50 -0.55 8.34 9.52 1vveA29 PHE 87 HA -0.21 0.04 0.59 -0.75 4.62 4.29 1vveA29 PHE 87 HB2 -0.10 -0.10 0.14 -0.04 3.15 3.06 1vveA29 PHE 87 HB3 -0.11 0.10 -0.05 -0.04 3.06 2.97 1vveA29 PHE 87 HD2 -0.12 0.08 -0.31 -0.04 7.28 6.89 1vveA29 PHE 87 HE2 -0.19 0.01 -0.14 -0.04 7.38 7.01 1vveA29 PHE 87 HZ -0.48 -0.06 -0.11 -0.04 7.32 6.64 1vveA29 LYS 88 H -0.22 1.38 0.35 -0.55 8.42 9.38 1vveA29 LYS 88 HA -0.10 0.08 0.83 -0.75 4.32 4.38 1vveA29 LYS 88 HB2 -0.58 -0.10 -0.12 -0.04 1.87 1.03 1vveA29 LYS 88 HB3 -0.37 0.02 -0.03 -0.04 1.79 1.37 1vveA29 LYS 88 HG2 -0.13 0.04 -0.05 -0.04 1.46 1.29 1vveA29 LYS 88 HG3 -0.18 -0.07 -0.13 -0.04 1.46 1.04 1vveA29 LYS 88 HD2 -0.05 0.10 -0.09 -0.04 1.69 1.61 1vveA29 LYS 88 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 1vveA29 LYS 88 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1vveA29 LYS 88 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1vveA29 CYS 89 H -0.00 0.09 -0.03 -0.55 8.50 8.01 1vveA29 CYS 89 HA 0.08 -0.09 0.39 -0.75 4.58 4.22 1vveA29 CYS 89 HB2 0.01 -0.11 0.14 -0.04 2.97 2.98 1vveA29 CYS 89 HB3 0.03 0.11 -0.06 -0.04 2.97 3.01 1vveA29 LYS 90 H 0.20 0.63 0.44 -0.55 8.42 9.13 1vveA29 LYS 90 HA 0.32 -0.02 0.31 -0.75 4.32 4.17 1vveA29 LYS 90 HB2 0.29 0.20 0.35 -0.04 1.87 2.67 1vveA29 LYS 90 HB3 0.28 -0.07 0.16 -0.04 1.79 2.12 1vveA29 LYS 90 HG2 0.20 -0.12 -0.31 -0.04 1.46 1.19 1vveA29 LYS 90 HG3 0.11 -0.14 0.16 -0.04 1.46 1.55 1vveA29 LYS 90 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1vveA29 LYS 90 HD3 0.14 0.05 0.01 -0.04 1.68 1.84 1vveA29 LYS 90 HE2 0.07 0.12 -0.07 -0.04 2.99 3.07 1vveA29 LYS 90 HE3 -0.20 -0.14 -0.05 -0.04 2.99 2.56 1vveA29 TYR 91 H 0.34 0.21 0.07 -0.55 8.29 8.36 1vveA29 TYR 91 HA -0.01 0.17 0.65 -0.75 4.56 4.62 1vveA29 TYR 91 HB2 0.00 -0.07 -0.19 -0.04 3.06 2.76 1vveA29 TYR 91 HB3 -0.10 -0.02 -0.08 -0.04 2.98 2.74 1vveA29 TYR 91 HD2 -0.00 -0.03 -0.13 -0.04 7.15 6.94 1vveA29 TYR 91 HE2 0.01 -0.03 0.02 -0.04 6.85 6.80 1vveA29 GLY 92 H -0.11 0.16 0.11 -0.55 8.43 8.04 1vveA29 GLY 92 HA2 -0.15 0.00 0.31 -0.51 4.01 3.66 1vveA29 GLY 92 HA3 -0.34 0.00 0.34 -0.51 4.01 3.50 1vveA29 TYR 93 H -0.05 0.02 -0.69 -0.55 8.29 7.03 1vveA29 TYR 93 HA 0.00 0.31 0.80 -0.75 4.56 4.93 1vveA29 TYR 93 HB2 0.03 -0.16 -0.19 -0.04 3.06 2.70 1vveA29 TYR 93 HB3 0.01 -0.08 -0.32 -0.04 2.98 2.54 1vveA29 TYR 93 HD2 0.04 -0.11 -0.08 -0.04 7.15 6.95 1vveA29 TYR 93 HE2 0.03 -0.12 -0.03 -0.04 6.85 6.69 1vveA29 LYS 94 H 0.13 0.96 0.31 -0.55 8.42 9.26 1vveA29 LYS 94 HA 0.03 0.12 0.89 -0.75 4.32 4.60 1vveA29 LYS 94 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 1vveA29 LYS 94 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 1vveA29 LYS 94 HG2 0.04 0.01 -0.01 -0.04 1.46 1.47 1vveA29 LYS 94 HG3 0.01 -0.03 -0.29 -0.04 1.46 1.11 1vveA29 LYS 94 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1vveA29 LYS 94 HD3 0.03 0.17 -0.07 -0.04 1.68 1.76 1vveA29 LYS 94 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1vveA29 LYS 94 HE3 0.03 -0.20 -0.16 -0.04 2.99 2.62 1vveA29 LEU 95 H 0.00 0.15 0.11 -0.55 8.37 8.08 1vveA29 LEU 95 HA -0.04 0.02 -0.03 -0.75 4.35 3.55 1vveA29 LEU 95 HB2 -0.01 -0.02 0.21 -0.04 1.64 1.77 1vveA29 LEU 95 HB3 -0.06 0.09 0.04 -0.04 1.64 1.67 1vveA29 LEU 95 HG -0.00 -0.07 -0.10 -0.04 1.64 1.43 1vveA29 LEU 95 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1vveA29 LEU 95 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 1vveA29 SER 96 H -0.05 1.15 0.43 -0.55 8.46 9.44 1vveA29 SER 96 HA -0.02 0.09 0.68 -0.75 4.49 4.48 1vveA29 SER 96 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.97 1vveA29 SER 96 HB3 -0.04 0.25 0.34 -0.04 3.93 4.44 1vveA29 GLY 97 H -0.03 0.29 0.05 -0.55 8.43 8.19 1vveA29 GLY 97 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1vveA29 GLY 97 HA3 -0.06 0.24 0.72 -0.51 4.01 4.41 1vveA29 SER 98 H -0.06 0.17 -0.16 -0.55 8.46 7.86 1vveA29 SER 98 HA 0.00 0.09 0.37 -0.75 4.49 4.19 1vveA29 SER 98 HB2 -0.00 0.28 -0.47 -0.04 3.95 3.72 1vveA29 SER 98 HB3 -0.02 0.00 -0.41 -0.04 3.93 3.47 1vveA29 SER 99 H 0.06 0.00 0.14 -0.55 8.46 8.11 1vveA29 SER 99 HA 0.12 0.19 0.78 -0.75 4.49 4.82 1vveA29 SER 99 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1vveA29 SER 99 HB3 0.02 0.08 -0.02 -0.04 3.93 3.97 1vveA29 SER 100 H 0.08 -0.05 0.13 -0.55 8.46 8.07 1vveA29 SER 100 HA -0.00 0.23 0.90 -0.75 4.49 4.86 1vveA29 SER 100 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 1vveA29 SER 100 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 1vveA29 SER 101 H 0.07 0.48 0.08 -0.55 8.46 8.54 1vveA29 SER 101 HA 0.15 0.29 0.90 -0.75 4.49 5.09 1vveA29 SER 101 HB2 0.31 -0.01 -0.05 -0.04 3.95 4.16 1vveA29 SER 101 HB3 0.34 0.04 -0.38 -0.04 3.93 3.89 1vveA29 THR 102 H 0.24 0.69 0.31 -0.55 8.28 8.97 1vveA29 THR 102 HA 0.45 0.23 0.75 -0.75 4.39 5.06 1vveA29 THR 102 HB -0.01 0.00 -0.06 -0.04 4.32 4.21 1vveA29 THR 102 HG23 -0.01 0.00 -0.44 -0.04 1.22 0.73 1vveA29 CYS 103 H -0.29 0.59 0.18 -0.55 8.50 8.43 1vveA29 CYS 103 HA -0.94 0.05 0.56 -0.75 4.58 3.50 1vveA29 CYS 103 HB2 -3.34 -0.09 0.24 -0.04 2.97 -0.26 1vveA29 CYS 103 HB3 -0.75 -0.12 0.31 -0.04 2.97 2.37 1vveA29 SER 104 H -0.25 0.07 0.09 -0.55 8.46 7.82 1vveA29 SER 104 HA -0.32 0.24 0.26 -0.75 4.49 3.92 1vveA29 SER 104 HB2 -0.12 -0.08 0.06 -0.04 3.95 3.77 1vveA29 SER 104 HB3 -0.09 0.08 -0.03 -0.04 3.93 3.85 1vveA29 PRO 105 HA 0.04 0.04 0.52 -0.51 4.44 4.53 1vveA29 PRO 105 HB2 0.05 0.03 -0.04 -0.04 2.28 2.27 1vveA29 PRO 105 HB3 0.21 -0.01 0.03 -0.04 2.02 2.20 1vveA29 PRO 105 HG2 0.07 0.03 0.13 -0.04 2.03 2.21 1vveA29 PRO 105 HG3 0.32 0.03 0.11 -0.04 2.03 2.45 1vveA29 PRO 105 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 1vveA29 PRO 105 HD3 -0.06 0.23 0.26 -0.04 3.65 4.04 1vveA29 GLY 106 H -0.05 0.11 0.21 -0.55 8.43 8.16 1vveA29 GLY 106 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1vveA29 GLY 106 HA3 -0.04 0.19 0.76 -0.51 4.01 4.40 1vveA29 ASN 107 H -0.11 0.14 -0.01 -0.55 8.53 8.00 1vveA29 ASN 107 HA -0.16 0.33 0.50 -0.75 4.76 4.67 1vveA29 ASN 107 HB2 -0.05 0.16 0.48 -0.04 2.88 3.42 1vveA29 ASN 107 HB3 -0.06 -0.13 -0.11 -0.04 2.79 2.46 1vveA29 ASN 107 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 1vveA29 ASN 107 HD22 -0.04 -0.07 -0.12 -0.04 7.74 7.47 1vveA29 THR 108 H -0.41 0.31 0.17 -0.55 8.28 7.79 1vveA29 THR 108 HA -0.09 0.05 0.33 -0.75 4.39 3.92 1vveA29 THR 108 HB -0.06 -0.13 -0.05 -0.04 4.32 4.03 1vveA29 THR 108 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 1vveA29 TRP 109 H 0.09 0.21 -0.01 -0.55 7.97 7.71 1vveA29 TRP 109 HA -0.02 0.13 0.55 -0.75 4.62 4.53 1vveA29 TRP 109 HB2 0.02 -0.03 -0.05 -0.04 3.23 3.14 1vveA29 TRP 109 HB3 0.06 0.04 -0.03 -0.04 3.23 3.26 1vveA29 TRP 109 HD1 0.04 0.06 -0.47 -0.04 7.22 6.81 1vveA29 TRP 109 HE1 -0.08 -0.13 -0.18 -0.04 10.20 9.76 1vveA29 TRP 109 HE3 -0.04 -0.03 -0.39 -0.04 7.59 7.08 1vveA29 TRP 109 HZ2 -2.48 -0.02 -0.03 -0.04 7.44 4.87 1vveA29 TRP 109 HZ3 -0.14 0.06 0.16 -0.04 7.13 7.17 1vveA29 TRP 109 HH2 -0.48 0.15 0.19 -0.04 7.19 7.01 1vveA29 LYS 110 H 0.18 0.50 0.14 -0.55 8.42 8.69 1vveA29 LYS 110 HA 0.10 -0.04 0.68 -0.75 4.32 4.30 1vveA29 LYS 110 HB2 0.03 0.07 0.21 -0.04 1.87 2.14 1vveA29 LYS 110 HB3 0.03 0.01 0.04 -0.04 1.79 1.82 1vveA29 LYS 110 HG2 0.04 0.03 -0.37 -0.04 1.46 1.12 1vveA29 LYS 110 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1vveA29 LYS 110 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1vveA29 LYS 110 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1vveA29 LYS 110 HE2 -0.03 -0.01 -0.13 -0.04 2.99 2.77 1vveA29 LYS 110 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1vveA29 PRO 111 HA 0.05 0.07 0.35 -0.51 4.44 4.40 1vveA29 PRO 111 HB2 0.01 0.11 -0.13 -0.04 2.28 2.23 1vveA29 PRO 111 HB3 0.03 0.05 0.08 -0.04 2.02 2.13 1vveA29 PRO 111 HG2 0.03 -0.03 -0.29 -0.04 2.03 1.70 1vveA29 PRO 111 HG3 0.03 0.08 -0.01 -0.04 2.03 2.09 1vveA29 PRO 111 HD2 0.12 0.04 0.16 -0.04 3.68 3.96 1vveA29 PRO 111 HD3 0.06 0.13 0.20 -0.04 3.65 4.00 1vveA29 GLU 112 H 0.03 0.07 0.10 -0.55 8.60 8.25 1vveA29 GLU 112 HA 0.11 0.23 0.51 -0.75 4.29 4.38 1vveA29 GLU 112 HB2 0.02 -0.08 0.22 -0.04 2.09 2.20 1vveA29 GLU 112 HB3 0.01 0.05 0.28 -0.04 1.99 2.29 1vveA29 GLU 112 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 1vveA29 GLU 112 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1vveA29 LEU 113 H 0.08 0.93 0.09 -0.55 8.37 8.93 1vveA29 LEU 113 HA -0.37 -0.05 0.19 -0.75 4.35 3.37 1vveA29 LEU 113 HB2 -0.07 0.04 -0.53 -0.04 1.64 1.04 1vveA29 LEU 113 HB3 -0.30 0.08 -0.00 -0.04 1.64 1.38 1vveA29 LEU 113 HG -0.16 0.18 -0.30 -0.04 1.64 1.32 1vveA29 LEU 113 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1vveA29 LEU 113 HD23 0.09 -0.08 -0.00 -0.04 0.89 0.85 1vveA29 PRO 114 HA -0.18 0.08 0.24 -0.51 4.44 4.07 1vveA29 PRO 114 HB2 -0.21 -0.04 -0.18 -0.04 2.28 1.81 1vveA29 PRO 114 HB3 -0.16 -0.04 -0.20 -0.04 2.02 1.57 1vveA29 PRO 114 HG2 -0.84 0.10 -0.16 -0.04 2.03 1.08 1vveA29 PRO 114 HG3 -0.41 -0.03 -0.31 -0.04 2.03 1.24 1vveA29 PRO 114 HD2 -1.95 0.16 -0.04 -0.04 3.68 1.81 1vveA29 PRO 114 HD3 -1.28 0.07 -0.08 -0.04 3.65 2.32 1vveA29 LYS 115 H -0.12 0.13 -0.14 -0.55 8.42 7.74 1vveA29 LYS 115 HA -0.13 0.08 0.91 -0.75 4.32 4.43 1vveA29 LYS 115 HB2 -0.09 0.09 -0.02 -0.04 1.87 1.82 1vveA29 LYS 115 HB3 -0.07 0.12 0.32 -0.04 1.79 2.12 1vveA29 LYS 115 HG2 -0.07 -0.07 -0.12 -0.04 1.46 1.16 1vveA29 LYS 115 HG3 -0.09 0.05 -0.16 -0.04 1.46 1.22 1vveA29 LYS 115 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1vveA29 LYS 115 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 1vveA29 LYS 115 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1vveA29 LYS 115 HE3 -0.08 0.04 0.00 -0.04 2.99 2.91 1vveA29 CYS 116 H -0.09 0.23 -0.01 -0.55 8.50 8.09 1vveA29 CYS 116 HA -0.00 -0.02 0.01 -0.75 4.58 3.81 1vveA29 CYS 116 HB2 0.00 -0.12 -0.23 -0.04 2.97 2.58 1vveA29 CYS 116 HB3 -0.06 0.07 0.07 -0.04 2.97 3.01 1vveA29 VAL 117 H 0.00 0.96 0.44 -0.55 8.24 9.09 1vveA29 VAL 117 HA -0.15 0.17 0.86 -0.75 4.13 4.25 1vveA29 VAL 117 HB -0.01 -0.18 0.15 -0.04 2.12 2.05 1vveA29 VAL 117 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 1vveA29 VAL 117 HG23 -0.01 0.08 0.18 -0.04 0.95 1.16 1vveA29 ARG 118 H 0.03 0.10 0.11 -0.55 8.46 8.15 1vveA29 ARG 118 HA 0.31 0.33 0.57 -0.75 4.34 4.78 1vveA29 ARG 118 HB2 0.08 -0.03 0.16 -0.04 1.90 2.07 1vveA29 ARG 118 HB3 0.09 0.01 0.11 -0.04 1.80 1.97 1vveA29 ARG 118 HG2 0.47 0.23 0.06 -0.04 1.67 2.38 1vveA29 ARG 118 HG3 0.26 -0.03 0.02 -0.04 1.67 1.88 1vveA29 ARG 118 HD2 0.17 -0.00 0.03 -0.04 3.22 3.38 1vveA29 ARG 118 HD3 0.09 -0.04 0.04 -0.04 3.22 3.28