============================================================================= 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 -42.527 9.355 -6.215 -99.200 -91.000 TYR 17 0.840 -53.033 10.059 -0.462 -99.200 -91.000 PHE 20 1.000 -45.526 17.508 4.296 -99.200 -91.000 TYR 21 0.840 -46.561 9.678 1.292 -99.200 -91.000 TYR 29 0.840 -41.819 3.252 -5.003 -99.200 -91.000 TYR 35 0.840 -41.401 -2.083 -17.645 -99.200 -91.000 TRP 50 1.040 -39.989 7.100 1.169 -99.200 -91.000 TRP6 50 1.020 -42.372 6.882 1.213 -99.200 -91.000 HIS 63 0.900 -46.749 -20.570 -24.281 -99.200 -91.000 TYR 70 0.840 -50.238 -32.081 -21.097 -99.200 -91.000 PHE 75 1.000 -51.208 -22.425 -22.918 -99.200 -91.000 TYR 79 0.840 -49.072 -18.221 -19.943 -99.200 -91.000 TYR 81 0.840 -48.203 -10.362 -9.723 -99.200 -91.000 PHE 87 1.000 -47.233 -26.522 -15.316 -99.200 -91.000 TYR 91 0.840 -51.505 -42.161 -21.070 -99.200 -91.000 TYR 93 0.840 -43.037 -40.318 -19.171 -99.200 -91.000 TRP 109 1.040 -45.200 -20.520 -17.150 -99.200 -91.000 TRP6 109 1.020 -47.375 -20.072 -16.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA14 VAL 1 HA -0.00 -0.09 0.18 -0.75 4.13 3.46 1vvdA14 VAL 1 HB -0.03 0.09 -0.08 -0.04 2.12 2.06 1vvdA14 VAL 1 HG13 -0.02 0.05 0.09 -0.04 0.97 1.05 1vvdA14 VAL 1 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.93 1vvdA14 LYS 2 H 0.01 0.07 0.10 -0.55 8.42 8.05 1vvdA14 LYS 2 HA 0.01 0.20 0.90 -0.75 4.32 4.67 1vvdA14 LYS 2 HB2 0.06 -0.06 0.02 -0.04 1.87 1.85 1vvdA14 LYS 2 HB3 0.14 0.08 0.08 -0.04 1.79 2.04 1vvdA14 LYS 2 HG2 0.14 0.01 0.01 -0.04 1.46 1.58 1vvdA14 LYS 2 HG3 0.05 0.15 -0.23 -0.04 1.46 1.39 1vvdA14 LYS 2 HD2 0.03 0.03 -0.13 -0.04 1.69 1.58 1vvdA14 LYS 2 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.55 1vvdA14 LYS 2 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1vvdA14 LYS 2 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1vvdA14 CYS 3 H 0.05 0.47 -0.01 -0.55 8.50 8.47 1vvdA14 CYS 3 HA -0.03 0.18 0.72 -0.75 4.58 4.71 1vvdA14 CYS 3 HB2 -0.15 -0.12 -0.57 -0.04 2.97 2.08 1vvdA14 CYS 3 HB3 -0.24 -0.03 -0.35 -0.04 2.97 2.30 1vvdA14 GLN 4 H 0.32 0.19 0.02 -0.55 8.47 8.45 1vvdA14 GLN 4 HA 0.28 0.07 0.98 -0.75 4.36 4.94 1vvdA14 GLN 4 HB2 0.21 0.06 -0.01 -0.04 2.15 2.37 1vvdA14 GLN 4 HB3 0.18 0.02 0.12 -0.04 2.02 2.30 1vvdA14 GLN 4 HG2 0.14 0.02 -0.09 -0.04 2.40 2.43 1vvdA14 GLN 4 HG3 0.18 -0.08 -0.61 -0.04 2.39 1.84 1vvdA14 GLN 4 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 1vvdA14 GLN 4 HE22 0.06 0.01 -0.05 -0.04 7.69 7.68 1vvdA14 SER 5 H 0.21 0.37 0.25 -0.55 8.46 8.75 1vvdA14 SER 5 HA 0.31 -0.04 0.26 -0.75 4.49 4.26 1vvdA14 SER 5 HB2 0.32 -0.01 0.06 -0.04 3.95 4.28 1vvdA14 SER 5 HB3 0.17 0.12 0.24 -0.04 3.93 4.42 1vvdA14 PRO 6 HA -0.65 0.06 0.41 -0.51 4.44 3.76 1vvdA14 PRO 6 HB2 -0.43 0.19 -0.05 -0.04 2.28 1.95 1vvdA14 PRO 6 HB3 -2.01 -0.08 0.05 -0.04 2.02 -0.06 1vvdA14 PRO 6 HG2 -0.33 0.00 -0.02 -0.04 2.03 1.64 1vvdA14 PRO 6 HG3 -0.90 -0.04 -0.02 -0.04 2.03 1.03 1vvdA14 PRO 6 HD2 0.21 0.04 0.11 -0.04 3.68 4.00 1vvdA14 PRO 6 HD3 -0.35 0.08 0.05 -0.04 3.65 3.38 1vvdA14 PRO 7 HA -0.22 0.06 0.44 -0.51 4.44 4.21 1vvdA14 PRO 7 HB2 -0.13 0.08 0.10 -0.04 2.28 2.28 1vvdA14 PRO 7 HB3 -0.10 -0.01 0.12 -0.04 2.02 2.00 1vvdA14 PRO 7 HG2 -0.14 0.10 0.02 -0.04 2.03 1.97 1vvdA14 PRO 7 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 1vvdA14 PRO 7 HD2 -0.32 0.05 0.17 -0.04 3.68 3.54 1vvdA14 PRO 7 HD3 -0.17 0.14 0.19 -0.04 3.65 3.77 1vvdA14 SER 8 H -0.12 0.02 0.14 -0.55 8.46 7.95 1vvdA14 SER 8 HA -0.17 0.03 0.46 -0.75 4.49 4.06 1vvdA14 SER 8 HB2 -0.12 0.02 0.03 -0.04 3.95 3.84 1vvdA14 SER 8 HB3 -0.09 0.04 0.19 -0.04 3.93 4.03 1vvdA14 ILE 9 H -0.26 0.69 0.28 -0.55 8.25 8.41 1vvdA14 ILE 9 HA -0.23 0.14 0.69 -0.75 4.18 4.02 1vvdA14 ILE 9 HB -0.28 -0.06 0.07 -0.04 1.89 1.57 1vvdA14 ILE 9 HG12 -1.90 0.01 -0.26 -0.04 1.49 -0.69 1vvdA14 ILE 9 HG13 -0.67 -0.11 -0.33 -0.04 1.21 0.06 1vvdA14 ILE 9 HG23 -0.52 0.05 -0.05 -0.04 0.93 0.37 1vvdA14 ILE 9 HD13 -0.22 0.04 -0.36 -0.04 0.88 0.29 1vvdA14 SER 10 H -0.13 0.19 0.11 -0.55 8.46 8.09 1vvdA14 SER 10 HA -0.08 -0.01 0.36 -0.75 4.49 4.00 1vvdA14 SER 10 HB2 -0.05 0.06 0.19 -0.04 3.95 4.11 1vvdA14 SER 10 HB3 -0.04 -0.16 0.10 -0.04 3.93 3.78 1vvdA14 ASN 11 H -0.12 0.04 0.29 -0.55 8.53 8.19 1vvdA14 ASN 11 HA -0.24 -0.06 0.41 -0.75 4.76 4.12 1vvdA14 ASN 11 HB2 -0.17 -0.03 -0.33 -0.04 2.88 2.31 1vvdA14 ASN 11 HB3 -0.97 0.00 0.34 -0.04 2.79 2.12 1vvdA14 ASN 11 HD21 -0.45 -0.01 0.09 -0.04 7.03 6.62 1vvdA14 ASN 11 HD22 -0.10 -0.02 0.05 -0.04 7.74 7.63 1vvdA14 GLY 12 H -0.19 0.48 -0.20 -0.55 8.43 7.97 1vvdA14 GLY 12 HA2 -0.16 -0.09 0.63 -0.51 4.01 3.87 1vvdA14 GLY 12 HA3 -0.14 0.13 0.28 -0.51 4.01 3.76 1vvdA14 ARG 13 H -0.07 0.43 0.07 -0.55 8.46 8.34 1vvdA14 ARG 13 HA -0.07 0.09 0.90 -0.75 4.34 4.51 1vvdA14 ARG 13 HB2 -0.05 0.01 0.13 -0.04 1.90 1.95 1vvdA14 ARG 13 HB3 -0.06 -0.03 -0.08 -0.04 1.80 1.59 1vvdA14 ARG 13 HG2 -0.05 -0.02 -0.15 -0.04 1.67 1.41 1vvdA14 ARG 13 HG3 -0.03 -0.02 -0.26 -0.04 1.67 1.31 1vvdA14 ARG 13 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1vvdA14 ARG 13 HD3 -0.04 -0.02 -0.12 -0.04 3.22 2.99 1vvdA14 HIS 14 H 0.09 0.17 0.13 -0.55 8.41 8.26 1vvdA14 HIS 14 HA 0.21 0.11 0.86 -0.75 4.63 5.05 1vvdA14 HIS 14 HB2 0.11 -0.06 -0.02 -0.04 3.26 3.25 1vvdA14 HIS 14 HB3 0.22 0.11 -0.25 -0.04 3.20 3.24 1vvdA14 HIS 14 HD2 -0.07 -0.19 -0.10 -0.04 6.97 6.56 1vvdA14 HIS 14 HE1 -0.01 -0.17 -0.13 -0.04 7.75 7.40 1vvdA14 ASN 15 H 0.05 0.25 0.07 -0.55 8.53 8.35 1vvdA14 ASN 15 HA -0.19 0.11 0.43 -0.75 4.76 4.35 1vvdA14 ASN 15 HB2 -0.05 -0.07 0.18 -0.04 2.88 2.90 1vvdA14 ASN 15 HB3 -0.10 0.16 -0.36 -0.04 2.79 2.44 1vvdA14 ASN 15 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 1vvdA14 ASN 15 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 1vvdA14 GLY 16 H 0.01 0.25 0.14 -0.55 8.43 8.28 1vvdA14 GLY 16 HA2 0.18 0.05 0.33 -0.51 4.01 4.06 1vvdA14 GLY 16 HA3 0.02 0.09 0.80 -0.51 4.01 4.41 1vvdA14 TYR 17 H -0.60 0.14 0.09 -0.55 8.29 7.37 1vvdA14 TYR 17 HA -0.01 0.18 0.69 -0.75 4.56 4.66 1vvdA14 TYR 17 HB2 -0.01 0.01 0.20 -0.04 3.06 3.22 1vvdA14 TYR 17 HB3 0.01 0.09 -0.10 -0.04 2.98 2.93 1vvdA14 TYR 17 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.98 1vvdA14 TYR 17 HE2 0.05 0.02 -0.00 -0.04 6.85 6.88 1vvdA14 GLU 18 H -0.26 0.16 0.04 -0.55 8.60 8.00 1vvdA14 GLU 18 HA -0.15 0.20 0.69 -0.75 4.29 4.28 1vvdA14 GLU 18 HB2 -0.62 -0.09 -0.02 -0.04 2.09 1.31 1vvdA14 GLU 18 HB3 -0.49 0.13 -0.14 -0.04 1.99 1.45 1vvdA14 GLU 18 HG2 -0.64 -0.00 -0.11 -0.04 2.34 1.54 1vvdA14 GLU 18 HG3 -2.07 0.03 -0.21 -0.04 2.34 0.05 1vvdA14 ASP 19 H -0.16 0.07 0.11 -0.55 8.40 7.88 1vvdA14 ASP 19 HA 0.00 0.23 0.94 -0.75 4.63 5.05 1vvdA14 ASP 19 HB2 0.23 -0.02 0.11 -0.04 2.71 2.99 1vvdA14 ASP 19 HB3 0.11 0.03 0.03 -0.04 2.70 2.83 1vvdA14 PHE 20 H 0.00 0.02 0.12 -0.55 8.34 7.93 1vvdA14 PHE 20 HA 0.05 0.02 1.11 -0.75 4.62 5.04 1vvdA14 PHE 20 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 1vvdA14 PHE 20 HB3 0.00 -0.06 -0.06 -0.04 3.06 2.90 1vvdA14 PHE 20 HD2 -0.02 -0.02 0.10 -0.04 7.28 7.30 1vvdA14 PHE 20 HE2 -0.02 -0.00 0.05 -0.04 7.38 7.37 1vvdA14 PHE 20 HZ -0.01 -0.00 0.04 -0.04 7.32 7.31 1vvdA14 TYR 21 H 0.18 -0.03 -0.25 -0.55 8.29 7.64 1vvdA14 TYR 21 HA -0.22 -0.01 0.28 -0.75 4.56 3.86 1vvdA14 TYR 21 HB2 0.24 0.06 -0.36 -0.04 3.06 2.96 1vvdA14 TYR 21 HB3 -0.20 -0.18 -0.06 -0.04 2.98 2.50 1vvdA14 TYR 21 HD2 0.24 0.04 -0.18 -0.04 7.15 7.21 1vvdA14 TYR 21 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.73 1vvdA14 THR 22 H 0.01 0.02 0.03 -0.55 8.28 7.79 1vvdA14 THR 22 HA -0.02 -0.09 0.79 -0.75 4.39 4.32 1vvdA14 THR 22 HB -0.03 0.06 0.05 -0.04 4.32 4.36 1vvdA14 THR 22 HG23 0.03 0.11 0.05 -0.04 1.22 1.37 1vvdA14 ASP 23 H -0.08 0.23 0.19 -0.55 8.40 8.19 1vvdA14 ASP 23 HA -0.22 0.09 0.55 -0.75 4.63 4.30 1vvdA14 ASP 23 HB2 -0.10 0.17 -0.03 -0.04 2.71 2.70 1vvdA14 ASP 23 HB3 -0.07 0.02 -0.12 -0.04 2.70 2.49 1vvdA14 GLY 24 H -0.16 0.26 0.43 -0.55 8.43 8.40 1vvdA14 GLY 24 HA2 -0.09 0.02 0.30 -0.51 4.01 3.74 1vvdA14 GLY 24 HA3 -0.06 0.05 0.45 -0.51 4.01 3.94 1vvdA14 SER 25 H -0.24 0.13 -0.47 -0.55 8.46 7.33 1vvdA14 SER 25 HA -0.06 0.19 0.64 -0.75 4.49 4.51 1vvdA14 SER 25 HB2 -0.61 -0.04 -0.11 -0.04 3.95 3.15 1vvdA14 SER 25 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 1vvdA14 VAL 26 H -0.19 0.18 0.15 -0.55 8.24 7.83 1vvdA14 VAL 26 HA 0.07 0.24 0.60 -0.75 4.13 4.28 1vvdA14 VAL 26 HB -0.01 -0.12 -0.05 -0.04 2.12 1.90 1vvdA14 VAL 26 HG13 -0.03 -0.08 -0.20 -0.04 0.97 0.62 1vvdA14 VAL 26 HG23 -0.02 0.04 -0.24 -0.04 0.95 0.68 1vvdA14 VAL 27 H -0.14 0.34 -0.10 -0.55 8.24 7.79 1vvdA14 VAL 27 HA -0.08 0.21 0.93 -0.75 4.13 4.43 1vvdA14 VAL 27 HB -0.80 -0.07 0.06 -0.04 2.12 1.27 1vvdA14 VAL 27 HG13 -0.22 0.04 -0.17 -0.04 0.97 0.58 1vvdA14 VAL 27 HG23 -0.40 0.04 -0.32 -0.04 0.95 0.24 1vvdA14 THR 28 H -0.02 0.19 0.06 -0.55 8.28 7.96 1vvdA14 THR 28 HA -0.08 0.06 0.28 -0.75 4.39 3.90 1vvdA14 THR 28 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 1vvdA14 THR 28 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 1vvdA14 TYR 29 H -0.08 0.13 0.22 -0.55 8.29 8.00 1vvdA14 TYR 29 HA -0.03 -0.04 0.53 -0.75 4.56 4.27 1vvdA14 TYR 29 HB2 -0.05 -0.06 0.11 -0.04 3.06 3.02 1vvdA14 TYR 29 HB3 -0.05 0.07 -0.13 -0.04 2.98 2.82 1vvdA14 TYR 29 HD2 -0.05 0.02 -0.06 -0.04 7.15 7.02 1vvdA14 TYR 29 HE2 -0.24 -0.04 -0.09 -0.04 6.85 6.44 1vvdA14 SER 30 H 0.10 0.07 0.17 -0.55 8.46 8.26 1vvdA14 SER 30 HA 0.03 0.02 0.37 -0.75 4.49 4.15 1vvdA14 SER 30 HB2 -0.01 -0.11 -0.13 -0.04 3.95 3.66 1vvdA14 SER 30 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1vvdA14 CYS 31 H 0.01 0.14 0.16 -0.55 8.50 8.27 1vvdA14 CYS 31 HA -0.06 0.14 0.99 -0.75 4.58 4.89 1vvdA14 CYS 31 HB2 0.05 0.10 0.01 -0.04 2.97 3.09 1vvdA14 CYS 31 HB3 0.08 -0.02 -0.08 -0.04 2.97 2.90 1vvdA14 ASN 32 H -0.18 0.39 0.22 -0.55 8.53 8.41 1vvdA14 ASN 32 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1vvdA14 ASN 32 HB2 -0.49 0.18 0.15 -0.04 2.88 2.69 1vvdA14 ASN 32 HB3 0.23 0.02 -0.09 -0.04 2.79 2.91 1vvdA14 ASN 32 HD21 0.03 -0.06 0.08 -0.04 7.03 7.04 1vvdA14 ASN 32 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1vvdA14 SER 33 H 0.07 0.10 0.12 -0.55 8.46 8.20 1vvdA14 SER 33 HA 0.05 0.08 0.46 -0.75 4.49 4.32 1vvdA14 SER 33 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 1vvdA14 SER 33 HB3 0.04 -0.04 0.23 -0.04 3.93 4.12 1vvdA14 GLY 34 H 0.06 0.28 0.24 -0.55 8.43 8.46 1vvdA14 GLY 34 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 1vvdA14 GLY 34 HA3 -0.06 0.18 0.82 -0.51 4.01 4.44 1vvdA14 TYR 35 H 0.20 0.49 -0.13 -0.55 8.29 8.30 1vvdA14 TYR 35 HA -0.03 -0.01 0.34 -0.75 4.56 4.11 1vvdA14 TYR 35 HB2 -0.03 0.06 -0.02 -0.04 3.06 3.03 1vvdA14 TYR 35 HB3 -0.03 0.09 -0.40 -0.04 2.98 2.60 1vvdA14 TYR 35 HD2 -0.02 -0.03 -0.24 -0.04 7.15 6.81 1vvdA14 TYR 35 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.76 1vvdA14 SER 36 H 0.00 0.71 0.19 -0.55 8.46 8.82 1vvdA14 SER 36 HA -0.06 0.06 0.62 -0.75 4.49 4.35 1vvdA14 SER 36 HB2 -0.04 -0.22 0.24 -0.04 3.95 3.89 1vvdA14 SER 36 HB3 -0.11 0.02 0.07 -0.04 3.93 3.86 1vvdA14 LEU 37 H -0.16 0.10 0.12 -0.55 8.37 7.88 1vvdA14 LEU 37 HA -0.04 0.35 0.72 -0.75 4.35 4.63 1vvdA14 LEU 37 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1vvdA14 LEU 37 HB3 -0.10 -0.09 0.19 -0.04 1.64 1.60 1vvdA14 LEU 37 HG -0.02 0.07 -0.35 -0.04 1.64 1.30 1vvdA14 LEU 37 HD13 0.05 -0.06 -0.13 -0.04 0.93 0.76 1vvdA14 LEU 37 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1vvdA14 ILE 38 H -0.06 0.86 0.43 -0.55 8.25 8.94 1vvdA14 ILE 38 HA -0.13 0.09 0.69 -0.75 4.18 4.07 1vvdA14 ILE 38 HB -0.01 -0.07 0.08 -0.04 1.89 1.85 1vvdA14 ILE 38 HG12 -0.02 0.15 0.20 -0.04 1.49 1.77 1vvdA14 ILE 38 HG13 -0.01 0.08 0.07 -0.04 1.21 1.31 1vvdA14 ILE 38 HG23 0.02 -0.00 0.05 -0.04 0.93 0.96 1vvdA14 ILE 38 HD13 -0.12 0.01 -0.29 -0.04 0.88 0.44 1vvdA14 GLY 39 H 0.00 0.09 0.18 -0.55 8.43 8.16 1vvdA14 GLY 39 HA2 0.02 -0.03 0.29 -0.51 4.01 3.79 1vvdA14 GLY 39 HA3 0.02 0.17 0.80 -0.51 4.01 4.49 1vvdA14 ASN 40 H 0.02 0.10 0.03 -0.55 8.53 8.13 1vvdA14 ASN 40 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 1vvdA14 ASN 40 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1vvdA14 ASN 40 HB3 -0.01 0.13 -0.10 -0.04 2.79 2.77 1vvdA14 ASN 40 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1vvdA14 ASN 40 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1vvdA14 SER 41 H 0.00 0.09 0.09 -0.55 8.46 8.10 1vvdA14 SER 41 HA -0.01 0.16 0.44 -0.75 4.49 4.33 1vvdA14 SER 41 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1vvdA14 SER 41 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1vvdA14 GLY 42 H -0.05 0.52 -0.75 -0.55 8.43 7.60 1vvdA14 GLY 42 HA2 -0.15 0.06 -0.19 -0.51 4.01 3.22 1vvdA14 GLY 42 HA3 -0.06 0.08 0.39 -0.51 4.01 3.92 1vvdA14 VAL 43 H -0.46 0.49 0.26 -0.55 8.24 7.99 1vvdA14 VAL 43 HA -0.07 0.35 0.35 -0.75 4.13 4.01 1vvdA14 VAL 43 HB 0.02 -0.12 -0.10 -0.04 2.12 1.88 1vvdA14 VAL 43 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 1vvdA14 VAL 43 HG23 -1.47 0.05 0.16 -0.04 0.95 -0.34 1vvdA14 LEU 44 H 0.17 0.27 0.15 -0.55 8.37 8.41 1vvdA14 LEU 44 HA 0.00 0.44 0.99 -0.75 4.35 5.03 1vvdA14 LEU 44 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.63 1vvdA14 LEU 44 HB3 0.01 0.09 0.21 -0.04 1.64 1.91 1vvdA14 LEU 44 HG -0.10 -0.08 -0.40 -0.04 1.64 1.02 1vvdA14 LEU 44 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1vvdA14 LEU 44 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 1vvdA14 CYS 45 H -0.47 0.33 -0.16 -0.55 8.50 7.66 1vvdA14 CYS 45 HA -0.70 0.12 0.25 -0.75 4.58 3.49 1vvdA14 CYS 45 HB2 -3.23 0.04 -0.13 -0.04 2.97 -0.39 1vvdA14 CYS 45 HB3 -1.04 -0.14 -0.14 -0.04 2.97 1.60 1vvdA14 SER 46 H -0.25 0.55 0.16 -0.55 8.46 8.38 1vvdA14 SER 46 HA -0.17 -0.19 1.03 -0.75 4.49 4.41 1vvdA14 SER 46 HB2 -0.11 0.16 0.08 -0.04 3.95 4.05 1vvdA14 SER 46 HB3 -0.08 0.05 0.10 -0.04 3.93 3.96 1vvdA14 GLY 47 H -0.14 0.17 0.16 -0.55 8.43 8.08 1vvdA14 GLY 47 HA2 -0.07 0.08 0.32 -0.51 4.01 3.83 1vvdA14 GLY 47 HA3 -0.07 0.20 0.80 -0.51 4.01 4.43 1vvdA14 GLY 48 H -0.20 -0.07 -0.25 -0.55 8.43 7.36 1vvdA14 GLY 48 HA2 -0.16 0.15 -0.04 -0.51 4.01 3.45 1vvdA14 GLY 48 HA3 -0.08 0.17 0.59 -0.51 4.01 4.18 1vvdA14 GLU 49 H -0.21 -0.01 -0.43 -0.55 8.60 7.40 1vvdA14 GLU 49 HA -0.05 0.14 0.76 -0.75 4.29 4.39 1vvdA14 GLU 49 HB2 -0.06 0.01 -0.22 -0.04 2.09 1.78 1vvdA14 GLU 49 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 1vvdA14 GLU 49 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1vvdA14 GLU 49 HG3 -0.01 0.19 -0.14 -0.04 2.34 2.34 1vvdA14 TRP 50 H 0.08 0.16 0.02 -0.55 7.97 7.68 1vvdA14 TRP 50 HA -0.06 -0.06 0.17 -0.75 4.62 3.91 1vvdA14 TRP 50 HB2 -0.00 0.03 0.09 -0.04 3.23 3.31 1vvdA14 TRP 50 HB3 -0.02 0.02 -0.10 -0.04 3.23 3.09 1vvdA14 TRP 50 HD1 -0.00 0.03 0.00 -0.04 7.22 7.21 1vvdA14 TRP 50 HE1 0.03 0.27 -0.09 -0.04 10.20 10.37 1vvdA14 TRP 50 HE3 -0.19 -0.04 -0.29 -0.04 7.59 7.04 1vvdA14 TRP 50 HZ2 0.21 0.04 -0.33 -0.04 7.44 7.33 1vvdA14 TRP 50 HZ3 -0.45 0.01 -0.49 -0.04 7.13 6.16 1vvdA14 TRP 50 HH2 -1.53 -0.00 -0.34 -0.04 7.19 5.29 1vvdA14 SER 51 H 0.14 0.25 0.14 -0.55 8.46 8.44 1vvdA14 SER 51 HA 0.09 0.14 0.87 -0.75 4.49 4.84 1vvdA14 SER 51 HB2 0.02 0.07 -0.03 -0.04 3.95 3.97 1vvdA14 SER 51 HB3 0.00 0.12 0.19 -0.04 3.93 4.20 1vvdA14 ASP 52 H 0.06 0.13 0.14 -0.55 8.40 8.18 1vvdA14 ASP 52 HA 0.04 0.02 0.35 -0.75 4.63 4.29 1vvdA14 ASP 52 HB2 0.03 -0.06 -0.34 -0.04 2.71 2.29 1vvdA14 ASP 52 HB3 0.03 0.13 0.35 -0.04 2.70 3.16 1vvdA14 PRO 53 HA 0.10 0.10 0.61 -0.51 4.44 4.73 1vvdA14 PRO 53 HB2 0.20 0.14 -0.01 -0.04 2.28 2.58 1vvdA14 PRO 53 HB3 0.28 -0.03 -0.03 -0.04 2.02 2.20 1vvdA14 PRO 53 HG2 0.07 0.04 0.09 -0.04 2.03 2.19 1vvdA14 PRO 53 HG3 0.10 0.04 -0.01 -0.04 2.03 2.12 1vvdA14 PRO 53 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 1vvdA14 PRO 53 HD3 0.08 -0.10 0.15 -0.04 3.65 3.74 1vvdA14 PRO 54 HA 0.04 -0.02 0.57 -0.51 4.44 4.52 1vvdA14 PRO 54 HB2 0.04 0.01 -0.17 -0.04 2.28 2.11 1vvdA14 PRO 54 HB3 0.02 -0.06 -0.31 -0.04 2.02 1.63 1vvdA14 PRO 54 HG2 0.19 -0.03 -0.02 -0.04 2.03 2.14 1vvdA14 PRO 54 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1vvdA14 PRO 54 HD2 0.15 -0.01 0.24 -0.04 3.68 4.02 1vvdA14 PRO 54 HD3 -0.00 0.23 0.19 -0.04 3.65 4.03 1vvdA14 THR 55 H 0.01 0.81 0.40 -0.55 8.28 8.96 1vvdA14 THR 55 HA -0.02 0.10 0.90 -0.75 4.39 4.62 1vvdA14 THR 55 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 1vvdA14 THR 55 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1vvdA14 CYS 56 H -0.04 0.18 0.02 -0.55 8.50 8.11 1vvdA14 CYS 56 HA 0.02 0.29 0.66 -0.75 4.58 4.80 1vvdA14 CYS 56 HB2 -0.11 0.21 -0.15 -0.04 2.97 2.88 1vvdA14 CYS 56 HB3 -0.07 -0.10 0.10 -0.04 2.97 2.86 1vvdA14 GLN 57 H 0.06 0.54 0.00 -0.55 8.47 8.53 1vvdA14 GLN 57 HA 0.38 0.15 0.86 -0.75 4.36 4.99 1vvdA14 GLN 57 HB2 0.04 0.09 -0.14 -0.04 2.15 2.09 1vvdA14 GLN 57 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.02 1vvdA14 GLN 57 HG2 0.03 -0.16 -0.33 -0.04 2.40 1.90 1vvdA14 GLN 57 HG3 0.02 0.09 0.03 -0.04 2.39 2.49 1vvdA14 GLN 57 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 1vvdA14 GLN 57 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.61 1vvdA14 ILE 58 H -0.10 0.15 0.13 -0.55 8.25 7.89 1vvdA14 ILE 58 HA -0.26 0.14 0.72 -0.75 4.18 4.02 1vvdA14 ILE 58 HB -0.30 -0.01 0.09 -0.04 1.89 1.63 1vvdA14 ILE 58 HG12 -0.31 0.01 0.13 -0.04 1.49 1.28 1vvdA14 ILE 58 HG13 -0.13 -0.01 0.24 -0.04 1.21 1.26 1vvdA14 ILE 58 HG23 -1.42 -0.00 -0.14 -0.04 0.93 -0.67 1vvdA14 ILE 58 HD13 -0.13 0.01 0.04 -0.04 0.88 0.76 1vvdA14 VAL 59 H -0.07 0.16 0.26 -0.55 8.24 8.04 1vvdA14 VAL 59 HA -0.04 0.17 0.64 -0.75 4.13 4.15 1vvdA14 VAL 59 HB 0.03 0.00 0.36 -0.04 2.12 2.47 1vvdA14 VAL 59 HG13 -0.00 0.15 0.08 -0.04 0.97 1.15 1vvdA14 VAL 59 HG23 0.05 -0.06 0.06 -0.04 0.95 0.96 1vvdA14 LYS 60 H -0.07 0.19 -0.41 -0.55 8.42 7.58 1vvdA14 LYS 60 HA -0.04 0.22 0.55 -0.75 4.32 4.31 1vvdA14 LYS 60 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1vvdA14 LYS 60 HB3 -0.02 -0.00 0.19 -0.04 1.79 1.92 1vvdA14 LYS 60 HG2 -0.06 0.04 0.03 -0.04 1.46 1.43 1vvdA14 LYS 60 HG3 -0.10 -0.06 -0.02 -0.04 1.46 1.23 1vvdA14 LYS 60 HD2 -0.09 -0.00 0.02 -0.04 1.69 1.58 1vvdA14 LYS 60 HD3 -0.06 0.00 0.02 -0.04 1.68 1.61 1vvdA14 LYS 60 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1vvdA14 LYS 60 HE3 -0.03 0.02 0.08 -0.04 2.99 3.03 1vvdA14 CYS 61 H 0.04 0.18 0.19 -0.55 8.50 8.36 1vvdA14 CYS 61 HA -0.10 0.15 0.64 -0.75 4.58 4.52 1vvdA14 CYS 61 HB2 0.11 -0.02 -0.25 -0.04 2.97 2.77 1vvdA14 CYS 61 HB3 -0.64 0.03 -0.08 -0.04 2.97 2.24 1vvdA14 PRO 62 HA 0.17 0.13 0.53 -0.51 4.44 4.76 1vvdA14 PRO 62 HB2 0.24 0.07 0.08 -0.04 2.28 2.63 1vvdA14 PRO 62 HB3 0.12 0.05 0.08 -0.04 2.02 2.24 1vvdA14 PRO 62 HG2 0.37 -0.04 0.07 -0.04 2.03 2.38 1vvdA14 PRO 62 HG3 0.12 0.11 0.05 -0.04 2.03 2.27 1vvdA14 PRO 62 HD2 -0.21 0.09 -0.04 -0.04 3.68 3.48 1vvdA14 PRO 62 HD3 -0.05 0.24 -0.12 -0.04 3.65 3.69 1vvdA14 HIS 63 H 0.60 0.10 -0.01 -0.55 8.41 8.54 1vvdA14 HIS 63 HA 0.75 0.11 0.26 -0.75 4.63 5.00 1vvdA14 HIS 63 HB2 0.28 0.02 -0.63 -0.04 3.26 2.89 1vvdA14 HIS 63 HB3 0.28 -0.14 -0.13 -0.04 3.20 3.18 1vvdA14 HIS 63 HD2 0.39 0.13 0.09 -0.04 6.97 7.53 1vvdA14 HIS 63 HE1 0.54 -0.10 -0.05 -0.04 7.75 8.10 1vvdA14 PRO 64 HA -0.61 0.09 0.51 -0.51 4.44 3.93 1vvdA14 PRO 64 HB2 -0.28 0.07 0.12 -0.04 2.28 2.14 1vvdA14 PRO 64 HB3 -2.81 0.05 0.02 -0.04 2.02 -0.75 1vvdA14 PRO 64 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 1vvdA14 PRO 64 HG3 -1.53 0.07 0.03 -0.04 2.03 0.55 1vvdA14 PRO 64 HD2 0.16 0.16 0.04 -0.04 3.68 4.00 1vvdA14 PRO 64 HD3 -0.02 0.13 0.06 -0.04 3.65 3.78 1vvdA14 THR 65 H 0.05 0.48 -0.12 -0.55 8.28 8.14 1vvdA14 THR 65 HA 0.06 0.07 0.51 -0.75 4.39 4.28 1vvdA14 THR 65 HB 0.07 0.00 0.04 -0.04 4.32 4.39 1vvdA14 THR 65 HG23 0.23 0.05 -0.11 -0.04 1.22 1.34 1vvdA14 ILE 66 H -0.12 0.02 0.04 -0.55 8.25 7.64 1vvdA14 ILE 66 HA -0.20 0.05 0.35 -0.75 4.18 3.62 1vvdA14 ILE 66 HB -0.63 0.16 0.02 -0.04 1.89 1.40 1vvdA14 ILE 66 HG12 -0.19 -0.48 -0.17 -0.04 1.49 0.61 1vvdA14 ILE 66 HG13 -0.24 -0.06 -0.02 -0.04 1.21 0.85 1vvdA14 ILE 66 HG23 -0.83 0.01 -0.67 -0.04 0.93 -0.60 1vvdA14 ILE 66 HD13 -0.45 0.04 -0.23 -0.04 0.88 0.19 1vvdA14 SER 67 H -0.15 0.28 0.17 -0.55 8.46 8.22 1vvdA14 SER 67 HA -0.07 0.05 0.44 -0.75 4.49 4.15 1vvdA14 SER 67 HB2 -0.09 0.04 0.15 -0.04 3.95 4.01 1vvdA14 SER 67 HB3 -0.13 -0.15 0.22 -0.04 3.93 3.84 1vvdA14 ASN 68 H -0.03 0.23 0.29 -0.55 8.53 8.47 1vvdA14 ASN 68 HA 0.06 0.03 0.34 -0.75 4.76 4.44 1vvdA14 ASN 68 HB2 -0.10 -0.02 -0.45 -0.04 2.88 2.27 1vvdA14 ASN 68 HB3 -0.02 -0.01 0.23 -0.04 2.79 2.95 1vvdA14 ASN 68 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1vvdA14 ASN 68 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1vvdA14 GLY 69 H -0.01 0.10 -0.71 -0.55 8.43 7.27 1vvdA14 GLY 69 HA2 -0.07 -0.26 0.99 -0.51 4.01 4.16 1vvdA14 GLY 69 HA3 -0.15 0.01 0.27 -0.51 4.01 3.63 1vvdA14 TYR 70 H 0.02 0.08 0.06 -0.55 8.29 7.90 1vvdA14 TYR 70 HA -0.03 0.19 0.29 -0.75 4.56 4.26 1vvdA14 TYR 70 HB2 -0.08 -0.10 0.19 -0.04 3.06 3.03 1vvdA14 TYR 70 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.90 1vvdA14 TYR 70 HD2 -0.04 0.07 -0.46 -0.04 7.15 6.67 1vvdA14 TYR 70 HE2 0.00 -0.03 -0.31 -0.04 6.85 6.47 1vvdA14 LEU 71 H 0.30 0.18 0.20 -0.55 8.37 8.51 1vvdA14 LEU 71 HA -0.03 -0.02 1.02 -0.75 4.35 4.57 1vvdA14 LEU 71 HB2 -0.20 -0.19 0.01 -0.04 1.64 1.21 1vvdA14 LEU 71 HB3 -0.36 0.10 -0.18 -0.04 1.64 1.16 1vvdA14 LEU 71 HG 0.11 -0.07 0.12 -0.04 1.64 1.76 1vvdA14 LEU 71 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 1vvdA14 LEU 71 HD23 -0.18 0.09 -0.01 -0.04 0.89 0.75 1vvdA14 SER 72 H -0.05 0.21 -0.04 -0.55 8.46 8.03 1vvdA14 SER 72 HA 0.11 0.25 0.83 -0.75 4.49 4.92 1vvdA14 SER 72 HB2 0.14 0.04 -0.02 -0.04 3.95 4.08 1vvdA14 SER 72 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.81 1vvdA14 SER 73 H -0.03 0.09 -0.27 -0.55 8.46 7.70 1vvdA14 SER 73 HA -0.00 0.20 0.77 -0.75 4.49 4.71 1vvdA14 SER 73 HB2 -0.09 -0.04 0.27 -0.04 3.95 4.05 1vvdA14 SER 73 HB3 -0.03 0.05 0.21 -0.04 3.93 4.12 1vvdA14 GLY 74 H 0.01 -0.02 0.15 -0.55 8.43 8.02 1vvdA14 GLY 74 HA2 0.09 0.24 0.94 -0.51 4.01 4.76 1vvdA14 GLY 74 HA3 0.08 -0.02 0.38 -0.51 4.01 3.94 1vvdA14 PHE 75 H 0.15 0.04 0.13 -0.55 8.34 8.10 1vvdA14 PHE 75 HA 0.30 0.04 0.32 -0.75 4.62 4.52 1vvdA14 PHE 75 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.96 1vvdA14 PHE 75 HB3 0.02 0.21 -0.66 -0.04 3.06 2.59 1vvdA14 PHE 75 HD2 0.00 0.08 -0.15 -0.04 7.28 7.18 1vvdA14 PHE 75 HE2 -0.12 -0.04 -0.12 -0.04 7.38 7.06 1vvdA14 PHE 75 HZ 0.26 -0.01 -0.15 -0.04 7.32 7.37 1vvdA14 LYS 76 H -1.76 0.22 0.12 -0.55 8.42 6.44 1vvdA14 LYS 76 HA -0.41 0.07 0.41 -0.75 4.32 3.63 1vvdA14 LYS 76 HB2 -0.18 0.28 -0.02 -0.04 1.87 1.91 1vvdA14 LYS 76 HB3 -0.54 0.10 -0.16 -0.04 1.79 1.15 1vvdA14 LYS 76 HG2 -0.36 -0.23 0.02 -0.04 1.46 0.86 1vvdA14 LYS 76 HG3 -0.16 0.00 0.13 -0.04 1.46 1.39 1vvdA14 LYS 76 HD2 -0.24 0.17 0.02 -0.04 1.69 1.60 1vvdA14 LYS 76 HD3 -0.17 -0.06 -0.01 -0.04 1.68 1.40 1vvdA14 LYS 76 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.89 1vvdA14 LYS 76 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.91 1vvdA14 ARG 77 H -0.24 0.15 0.14 -0.55 8.46 7.96 1vvdA14 ARG 77 HA 0.13 0.03 0.37 -0.75 4.34 4.12 1vvdA14 ARG 77 HB2 -0.09 -0.04 0.17 -0.04 1.90 1.89 1vvdA14 ARG 77 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.75 1vvdA14 ARG 77 HG2 0.09 0.03 0.10 -0.04 1.67 1.85 1vvdA14 ARG 77 HG3 0.07 -0.02 0.10 -0.04 1.67 1.78 1vvdA14 ARG 77 HD2 0.03 -0.00 0.04 -0.04 3.22 3.24 1vvdA14 ARG 77 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1vvdA14 SER 78 H -0.57 0.02 -0.55 -0.55 8.46 6.82 1vvdA14 SER 78 HA -0.31 0.19 0.61 -0.75 4.49 4.23 1vvdA14 SER 78 HB2 -0.06 0.02 0.13 -0.04 3.95 3.99 1vvdA14 SER 78 HB3 -0.11 -0.04 -0.40 -0.04 3.93 3.34 1vvdA14 TYR 79 H 0.06 0.18 0.14 -0.55 8.29 8.12 1vvdA14 TYR 79 HA -0.06 0.13 0.58 -0.75 4.56 4.45 1vvdA14 TYR 79 HB2 -0.34 0.02 -0.04 -0.04 3.06 2.66 1vvdA14 TYR 79 HB3 -0.07 0.02 0.07 -0.04 2.98 2.96 1vvdA14 TYR 79 HD2 0.10 -0.02 -0.14 -0.04 7.15 7.05 1vvdA14 TYR 79 HE2 -0.07 -0.10 -0.10 -0.04 6.85 6.54 1vvdA14 SER 80 H 0.00 0.11 -0.03 -0.55 8.46 8.00 1vvdA14 SER 80 HA -0.04 0.46 0.63 -0.75 4.49 4.79 1vvdA14 SER 80 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1vvdA14 SER 80 HB3 0.01 -0.12 -0.39 -0.04 3.93 3.39 1vvdA14 TYR 81 H -0.01 0.49 0.25 -0.55 8.29 8.47 1vvdA14 TYR 81 HA -0.10 -0.11 -0.11 -0.75 4.56 3.49 1vvdA14 TYR 81 HB2 -0.04 -0.07 0.07 -0.04 3.06 2.97 1vvdA14 TYR 81 HB3 -0.04 -0.02 -0.43 -0.04 2.98 2.44 1vvdA14 TYR 81 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 1vvdA14 TYR 81 HE2 -0.00 -0.04 0.04 -0.04 6.85 6.81 1vvdA14 ASN 82 H -0.20 0.00 -0.85 -0.55 8.53 6.93 1vvdA14 ASN 82 HA -0.28 -0.01 0.16 -0.75 4.76 3.88 1vvdA14 ASN 82 HB2 -0.17 -0.22 0.19 -0.04 2.88 2.63 1vvdA14 ASN 82 HB3 -0.55 0.32 -0.03 -0.04 2.79 2.49 1vvdA14 ASN 82 HD21 0.09 -0.03 -0.13 -0.04 7.03 6.91 1vvdA14 ASN 82 HD22 0.07 -0.10 -0.03 -0.04 7.74 7.64 1vvdA14 ASP 83 H -0.04 0.16 0.10 -0.55 8.40 8.08 1vvdA14 ASP 83 HA 0.08 0.04 0.41 -0.75 4.63 4.41 1vvdA14 ASP 83 HB2 0.09 -0.18 -0.48 -0.04 2.71 2.09 1vvdA14 ASP 83 HB3 0.36 0.04 0.32 -0.04 2.70 3.38 1vvdA14 ASN 84 H 0.04 0.01 0.05 -0.55 8.53 8.09 1vvdA14 ASN 84 HA 0.17 0.29 0.50 -0.75 4.76 4.97 1vvdA14 ASN 84 HB2 0.00 0.01 -0.11 -0.04 2.88 2.73 1vvdA14 ASN 84 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1vvdA14 ASN 84 HD21 0.01 -0.05 0.10 -0.04 7.03 7.04 1vvdA14 ASN 84 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1vvdA14 VAL 85 H -0.11 0.99 0.45 -0.55 8.24 9.02 1vvdA14 VAL 85 HA -0.17 -0.03 0.98 -0.75 4.13 4.16 1vvdA14 VAL 85 HB -0.60 0.04 -0.00 -0.04 2.12 1.52 1vvdA14 VAL 85 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 1vvdA14 VAL 85 HG23 -1.34 0.08 0.11 -0.04 0.95 -0.23 1vvdA14 ASP 86 H -0.20 0.02 0.14 -0.55 8.40 7.81 1vvdA14 ASP 86 HA -0.25 0.01 0.35 -0.75 4.63 3.99 1vvdA14 ASP 86 HB2 -0.11 -0.03 0.11 -0.04 2.71 2.64 1vvdA14 ASP 86 HB3 -0.11 -0.04 -0.04 -0.04 2.70 2.47 1vvdA14 PHE 87 H -0.10 0.03 -0.07 -0.55 8.34 7.65 1vvdA14 PHE 87 HA -0.19 0.13 1.03 -0.75 4.62 4.84 1vvdA14 PHE 87 HB2 -0.11 -0.04 0.38 -0.04 3.15 3.34 1vvdA14 PHE 87 HB3 -0.16 0.02 0.00 -0.04 3.06 2.89 1vvdA14 PHE 87 HD2 -0.16 0.24 -0.30 -0.04 7.28 7.02 1vvdA14 PHE 87 HE2 -0.26 0.07 -0.16 -0.04 7.38 6.99 1vvdA14 PHE 87 HZ -0.86 -0.17 -0.06 -0.04 7.32 6.20 1vvdA14 LYS 88 H -0.17 0.90 0.31 -0.55 8.42 8.91 1vvdA14 LYS 88 HA -0.12 0.06 0.78 -0.75 4.32 4.29 1vvdA14 LYS 88 HB2 -0.38 -0.16 -0.18 -0.04 1.87 1.11 1vvdA14 LYS 88 HB3 -0.68 0.11 -0.14 -0.04 1.79 1.03 1vvdA14 LYS 88 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1vvdA14 LYS 88 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 1vvdA14 LYS 88 HD2 -0.05 0.07 -0.07 -0.04 1.69 1.60 1vvdA14 LYS 88 HD3 -0.08 -0.16 -0.45 -0.04 1.68 0.95 1vvdA14 LYS 88 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.77 1vvdA14 LYS 88 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 1vvdA14 CYS 89 H -0.13 0.14 0.07 -0.55 8.50 8.04 1vvdA14 CYS 89 HA -0.08 0.13 0.97 -0.75 4.58 4.84 1vvdA14 CYS 89 HB2 -0.01 -0.08 -0.19 -0.04 2.97 2.65 1vvdA14 CYS 89 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.90 1vvdA14 LYS 90 H 0.14 0.58 0.39 -0.55 8.42 8.97 1vvdA14 LYS 90 HA 0.42 -0.04 0.29 -0.75 4.32 4.23 1vvdA14 LYS 90 HB2 0.26 0.19 0.32 -0.04 1.87 2.60 1vvdA14 LYS 90 HB3 0.32 -0.04 0.09 -0.04 1.79 2.12 1vvdA14 LYS 90 HG2 0.23 -0.07 0.01 -0.04 1.46 1.59 1vvdA14 LYS 90 HG3 0.15 -0.06 0.18 -0.04 1.46 1.69 1vvdA14 LYS 90 HD2 0.06 -0.05 0.01 -0.04 1.69 1.66 1vvdA14 LYS 90 HD3 0.13 -0.01 0.04 -0.04 1.68 1.80 1vvdA14 LYS 90 HE2 0.16 0.06 -0.12 -0.04 2.99 3.05 1vvdA14 LYS 90 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1vvdA14 TYR 91 H 0.44 0.19 -0.14 -0.55 8.29 8.23 1vvdA14 TYR 91 HA 0.02 0.06 0.43 -0.75 4.56 4.31 1vvdA14 TYR 91 HB2 0.05 0.04 -0.65 -0.04 3.06 2.46 1vvdA14 TYR 91 HB3 -0.04 -0.03 -0.12 -0.04 2.98 2.74 1vvdA14 TYR 91 HD2 0.00 0.14 0.14 -0.04 7.15 7.40 1vvdA14 TYR 91 HE2 -0.00 -0.02 0.04 -0.04 6.85 6.83 1vvdA14 GLY 92 H -0.46 0.15 0.11 -0.55 8.43 7.68 1vvdA14 GLY 92 HA2 -0.29 -0.00 0.33 -0.51 4.01 3.53 1vvdA14 GLY 92 HA3 -0.42 0.03 0.37 -0.51 4.01 3.48 1vvdA14 TYR 93 H -0.06 0.08 -0.24 -0.55 8.29 7.52 1vvdA14 TYR 93 HA -0.02 0.25 0.72 -0.75 4.56 4.76 1vvdA14 TYR 93 HB2 0.01 -0.20 -0.33 -0.04 3.06 2.49 1vvdA14 TYR 93 HB3 -0.01 -0.11 -0.35 -0.04 2.98 2.47 1vvdA14 TYR 93 HD2 0.03 -0.17 -0.35 -0.04 7.15 6.61 1vvdA14 TYR 93 HE2 0.02 -0.13 -0.04 -0.04 6.85 6.66 1vvdA14 LYS 94 H 0.14 1.01 0.20 -0.55 8.42 9.21 1vvdA14 LYS 94 HA 0.02 0.12 0.86 -0.75 4.32 4.57 1vvdA14 LYS 94 HB2 0.02 -0.00 -0.13 -0.04 1.87 1.71 1vvdA14 LYS 94 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 1vvdA14 LYS 94 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 1vvdA14 LYS 94 HG3 0.00 0.05 -0.47 -0.04 1.46 1.00 1vvdA14 LYS 94 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1vvdA14 LYS 94 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1vvdA14 LYS 94 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.81 1vvdA14 LYS 94 HE3 -0.00 0.29 -0.13 -0.04 2.99 3.10 1vvdA14 LEU 95 H -0.00 0.16 -0.08 -0.55 8.37 7.90 1vvdA14 LEU 95 HA -0.05 -0.04 -0.14 -0.75 4.35 3.37 1vvdA14 LEU 95 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1vvdA14 LEU 95 HB3 -0.02 -0.01 -0.26 -0.04 1.64 1.31 1vvdA14 LEU 95 HG -0.05 -0.07 -0.28 -0.04 1.64 1.19 1vvdA14 LEU 95 HD13 -0.02 0.02 -0.33 -0.04 0.93 0.56 1vvdA14 LEU 95 HD23 -0.08 0.07 -0.26 -0.04 0.89 0.57 1vvdA14 SER 96 H -0.05 0.42 0.29 -0.55 8.46 8.57 1vvdA14 SER 96 HA -0.01 0.12 0.74 -0.75 4.49 4.58 1vvdA14 SER 96 HB2 -0.02 0.04 0.15 -0.04 3.95 4.08 1vvdA14 SER 96 HB3 -0.04 0.11 0.40 -0.04 3.93 4.35 1vvdA14 GLY 97 H -0.01 0.27 0.00 -0.55 8.43 8.15 1vvdA14 GLY 97 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.77 1vvdA14 GLY 97 HA3 -0.01 0.26 0.75 -0.51 4.01 4.50 1vvdA14 SER 98 H 0.01 0.29 -0.12 -0.55 8.46 8.09 1vvdA14 SER 98 HA 0.04 0.05 0.78 -0.75 4.49 4.61 1vvdA14 SER 98 HB2 0.05 0.03 -0.30 -0.04 3.95 3.69 1vvdA14 SER 98 HB3 0.11 0.16 -0.22 -0.04 3.93 3.94 1vvdA14 SER 99 H 0.05 0.08 0.09 -0.55 8.46 8.13 1vvdA14 SER 99 HA 0.16 0.14 0.55 -0.75 4.49 4.59 1vvdA14 SER 99 HB2 0.02 0.12 0.15 -0.04 3.95 4.20 1vvdA14 SER 99 HB3 0.03 0.02 0.13 -0.04 3.93 4.06 1vvdA14 SER 100 H 0.01 0.02 0.11 -0.55 8.46 8.05 1vvdA14 SER 100 HA -0.19 0.08 0.43 -0.75 4.49 4.05 1vvdA14 SER 100 HB2 -0.06 -0.01 -0.04 -0.04 3.95 3.80 1vvdA14 SER 100 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.91 1vvdA14 SER 101 H -0.23 0.23 0.16 -0.55 8.46 8.07 1vvdA14 SER 101 HA 0.12 0.17 0.70 -0.75 4.49 4.73 1vvdA14 SER 101 HB2 -0.04 0.04 -0.12 -0.04 3.95 3.79 1vvdA14 SER 101 HB3 0.46 -0.05 -0.35 -0.04 3.93 3.96 1vvdA14 THR 102 H 0.19 0.95 0.32 -0.55 8.28 9.20 1vvdA14 THR 102 HA 0.35 0.26 0.68 -0.75 4.39 4.93 1vvdA14 THR 102 HB -0.06 -0.01 -0.21 -0.04 4.32 4.00 1vvdA14 THR 102 HG23 -0.04 0.02 -0.49 -0.04 1.22 0.67 1vvdA14 CYS 103 H -0.52 0.82 0.14 -0.55 8.50 8.39 1vvdA14 CYS 103 HA -1.00 0.34 0.69 -0.75 4.58 3.86 1vvdA14 CYS 103 HB2 -1.78 -0.02 0.08 -0.04 2.97 1.21 1vvdA14 CYS 103 HB3 -0.55 -0.07 0.17 -0.04 2.97 2.48 1vvdA14 SER 104 H -0.17 0.31 0.31 -0.55 8.46 8.37 1vvdA14 SER 104 HA -0.08 0.12 0.18 -0.75 4.49 3.95 1vvdA14 SER 104 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.90 1vvdA14 SER 104 HB3 0.00 -0.06 0.00 -0.04 3.93 3.84 1vvdA14 PRO 105 HA 0.11 0.12 0.58 -0.51 4.44 4.73 1vvdA14 PRO 105 HB2 0.03 0.04 0.17 -0.04 2.28 2.48 1vvdA14 PRO 105 HB3 0.14 0.07 0.13 -0.04 2.02 2.32 1vvdA14 PRO 105 HG2 0.10 0.02 0.01 -0.04 2.03 2.12 1vvdA14 PRO 105 HG3 0.28 0.06 0.10 -0.04 2.03 2.43 1vvdA14 PRO 105 HD2 0.08 0.07 0.14 -0.04 3.68 3.93 1vvdA14 PRO 105 HD3 0.21 0.20 0.18 -0.04 3.65 4.21 1vvdA14 GLY 106 H -0.01 0.08 -0.89 -0.55 8.43 7.07 1vvdA14 GLY 106 HA2 0.00 0.25 0.84 -0.51 4.01 4.60 1vvdA14 GLY 106 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 1vvdA14 ASN 107 H -0.05 0.17 -0.13 -0.55 8.53 7.97 1vvdA14 ASN 107 HA -0.08 0.51 0.32 -0.75 4.76 4.75 1vvdA14 ASN 107 HB2 -0.02 0.15 0.47 -0.04 2.88 3.45 1vvdA14 ASN 107 HB3 -0.03 -0.07 0.07 -0.04 2.79 2.72 1vvdA14 ASN 107 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 1vvdA14 ASN 107 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1vvdA14 THR 108 H -0.19 0.27 0.08 -0.55 8.28 7.89 1vvdA14 THR 108 HA -0.06 0.09 0.43 -0.75 4.39 4.09 1vvdA14 THR 108 HB 0.02 -0.08 -0.14 -0.04 4.32 4.08 1vvdA14 THR 108 HG23 0.03 0.08 0.11 -0.04 1.22 1.40 1vvdA14 TRP 109 H 0.17 0.17 0.00 -0.55 7.97 7.77 1vvdA14 TRP 109 HA -0.02 0.21 0.72 -0.75 4.62 4.77 1vvdA14 TRP 109 HB2 0.03 -0.07 0.10 -0.04 3.23 3.25 1vvdA14 TRP 109 HB3 0.11 0.10 0.03 -0.04 3.23 3.44 1vvdA14 TRP 109 HD1 0.02 0.01 -0.36 -0.04 7.22 6.85 1vvdA14 TRP 109 HE1 -0.29 -0.07 -0.20 -0.04 10.20 9.59 1vvdA14 TRP 109 HE3 -0.05 0.04 -0.55 -0.04 7.59 6.99 1vvdA14 TRP 109 HZ2 -3.25 -0.01 -0.08 -0.04 7.44 4.06 1vvdA14 TRP 109 HZ3 -0.18 0.16 0.09 -0.04 7.13 7.16 1vvdA14 TRP 109 HH2 -0.36 0.17 0.11 -0.04 7.19 7.07 1vvdA14 LYS 110 H 0.07 0.19 0.08 -0.55 8.42 8.22 1vvdA14 LYS 110 HA 0.12 0.04 0.40 -0.75 4.32 4.13 1vvdA14 LYS 110 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 1vvdA14 LYS 110 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1vvdA14 LYS 110 HG2 0.06 -0.03 -0.32 -0.04 1.46 1.13 1vvdA14 LYS 110 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.30 1vvdA14 LYS 110 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1vvdA14 LYS 110 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1vvdA14 LYS 110 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1vvdA14 LYS 110 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1vvdA14 PRO 111 HA 0.07 -0.00 0.30 -0.51 4.44 4.30 1vvdA14 PRO 111 HB2 0.05 0.05 0.03 -0.04 2.28 2.37 1vvdA14 PRO 111 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 1vvdA14 PRO 111 HG2 0.08 0.12 -0.09 -0.04 2.03 2.10 1vvdA14 PRO 111 HG3 0.05 -0.02 0.05 -0.04 2.03 2.07 1vvdA14 PRO 111 HD2 0.11 0.33 0.37 -0.04 3.68 4.45 1vvdA14 PRO 111 HD3 0.07 0.00 0.19 -0.04 3.65 3.87 1vvdA14 GLU 112 H 0.05 0.04 0.08 -0.55 8.60 8.22 1vvdA14 GLU 112 HA 0.05 -0.06 0.38 -0.75 4.29 3.91 1vvdA14 GLU 112 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1vvdA14 GLU 112 HB3 0.02 0.07 0.06 -0.04 1.99 2.09 1vvdA14 GLU 112 HG2 0.03 -0.05 0.12 -0.04 2.34 2.40 1vvdA14 GLU 112 HG3 0.03 -0.02 0.09 -0.04 2.34 2.39 1vvdA14 LEU 113 H 0.05 -0.04 0.24 -0.55 8.37 8.07 1vvdA14 LEU 113 HA -0.05 0.15 0.39 -0.75 4.35 4.08 1vvdA14 LEU 113 HB2 -0.00 -0.09 0.24 -0.04 1.64 1.75 1vvdA14 LEU 113 HB3 -0.15 -0.03 0.03 -0.04 1.64 1.45 1vvdA14 LEU 113 HG -0.74 0.10 0.05 -0.04 1.64 1.01 1vvdA14 LEU 113 HD13 0.11 0.03 0.04 -0.04 0.93 1.08 1vvdA14 LEU 113 HD23 -0.13 -0.07 0.09 -0.04 0.89 0.74 1vvdA14 PRO 114 HA -0.07 0.06 0.20 -0.51 4.44 4.11 1vvdA14 PRO 114 HB2 -0.12 -0.13 -0.25 -0.04 2.28 1.74 1vvdA14 PRO 114 HB3 -0.02 -0.00 -0.28 -0.04 2.02 1.68 1vvdA14 PRO 114 HG2 -0.61 -0.08 -0.03 -0.04 2.03 1.26 1vvdA14 PRO 114 HG3 0.11 0.20 0.19 -0.04 2.03 2.49 1vvdA14 PRO 114 HD2 -1.04 -0.06 0.18 -0.04 3.68 2.71 1vvdA14 PRO 114 HD3 0.03 0.35 0.18 -0.04 3.65 4.16 1vvdA14 LYS 115 H -0.08 0.14 0.07 -0.55 8.42 8.00 1vvdA14 LYS 115 HA -0.14 0.07 0.95 -0.75 4.32 4.45 1vvdA14 LYS 115 HB2 -0.08 0.14 0.00 -0.04 1.87 1.89 1vvdA14 LYS 115 HB3 -0.07 -0.04 0.29 -0.04 1.79 1.93 1vvdA14 LYS 115 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.18 1vvdA14 LYS 115 HG3 -0.11 -0.02 0.00 -0.04 1.46 1.29 1vvdA14 LYS 115 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.62 1vvdA14 LYS 115 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 1vvdA14 LYS 115 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 1vvdA14 LYS 115 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1vvdA14 CYS 116 H -0.14 0.27 0.01 -0.55 8.50 8.10 1vvdA14 CYS 116 HA -0.05 -0.07 0.05 -0.75 4.58 3.76 1vvdA14 CYS 116 HB2 -0.10 -0.02 -0.09 -0.04 2.97 2.73 1vvdA14 CYS 116 HB3 -0.19 0.10 0.10 -0.04 2.97 2.94 1vvdA14 VAL 117 H -0.04 0.50 0.35 -0.55 8.24 8.51 1vvdA14 VAL 117 HA -0.19 0.13 0.71 -0.75 4.13 4.04 1vvdA14 VAL 117 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 1vvdA14 VAL 117 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 1vvdA14 VAL 117 HG23 -0.01 0.02 0.19 -0.04 0.95 1.10 1vvdA14 ARG 118 H 0.07 0.12 0.09 -0.55 8.46 8.19 1vvdA14 ARG 118 HA 0.20 0.23 0.82 -0.75 4.34 4.84 1vvdA14 ARG 118 HB2 0.11 0.00 0.09 -0.04 1.90 2.06 1vvdA14 ARG 118 HB3 0.50 0.22 -0.03 -0.04 1.80 2.45 1vvdA14 ARG 118 HG2 0.26 0.04 0.01 -0.04 1.67 1.94 1vvdA14 ARG 118 HG3 0.10 -0.06 0.13 -0.04 1.67 1.81 1vvdA14 ARG 118 HD2 0.10 0.03 0.04 -0.04 3.22 3.35 1vvdA14 ARG 118 HD3 0.12 0.00 0.02 -0.04 3.22 3.32