============================================================================= 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 18.220 -5.641 -20.843 -99.200 -91.000 TYR 17 0.840 28.977 -11.333 -16.213 -99.200 -91.000 PHE 20 1.000 24.693 -12.636 -30.113 -99.200 -91.000 TYR 21 0.840 20.916 -13.790 -22.343 -99.200 -91.000 TYR 29 0.840 13.310 -8.434 -18.243 -99.200 -91.000 TYR 35 0.840 9.601 0.910 -8.378 -99.200 -91.000 TRP 50 1.040 14.367 -11.353 -24.635 -99.200 -91.000 TRP6 50 1.020 15.730 -12.577 -23.093 -99.200 -91.000 HIS 63 0.900 6.100 -4.963 11.805 -99.200 -91.000 TYR 70 0.840 6.223 -14.556 19.999 -99.200 -91.000 PHE 75 1.000 9.906 -7.830 13.328 -99.200 -91.000 TYR 79 0.840 9.068 -7.301 7.867 -99.200 -91.000 TYR 81 0.840 10.106 -11.509 -4.104 -99.200 -91.000 PHE 87 1.000 4.294 -15.528 11.704 -99.200 -91.000 TYR 91 0.840 6.086 -23.552 25.954 -99.200 -91.000 TYR 93 0.840 -2.033 -20.674 23.198 -99.200 -91.000 TRP 109 1.040 4.356 -10.179 7.064 -99.200 -91.000 TRP6 109 1.020 6.529 -11.111 6.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA15 VAL 1 HA 0.01 -0.08 0.23 -0.75 4.13 3.54 1vvdA15 VAL 1 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1vvdA15 VAL 1 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1vvdA15 VAL 1 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1vvdA15 LYS 2 H 0.01 0.16 0.13 -0.55 8.42 8.17 1vvdA15 LYS 2 HA 0.02 0.17 0.86 -0.75 4.32 4.62 1vvdA15 LYS 2 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 1vvdA15 LYS 2 HB3 0.11 -0.09 -0.00 -0.04 1.79 1.76 1vvdA15 LYS 2 HG2 0.13 -0.03 -0.03 -0.04 1.46 1.48 1vvdA15 LYS 2 HG3 0.05 0.21 -0.63 -0.04 1.46 1.05 1vvdA15 LYS 2 HD2 0.11 -0.04 -0.06 -0.04 1.69 1.66 1vvdA15 LYS 2 HD3 0.13 -0.01 -0.06 -0.04 1.68 1.70 1vvdA15 LYS 2 HE2 0.04 0.14 -0.16 -0.04 2.99 2.97 1vvdA15 LYS 2 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 1vvdA15 CYS 3 H 0.03 0.08 -0.02 -0.55 8.50 8.05 1vvdA15 CYS 3 HA -0.05 0.25 0.76 -0.75 4.58 4.78 1vvdA15 CYS 3 HB2 -0.13 -0.30 -0.02 -0.04 2.97 2.47 1vvdA15 CYS 3 HB3 -0.28 0.19 -0.07 -0.04 2.97 2.77 1vvdA15 GLN 4 H 0.10 0.20 -0.09 -0.55 8.47 8.14 1vvdA15 GLN 4 HA -0.06 0.08 0.71 -0.75 4.36 4.33 1vvdA15 GLN 4 HB2 -0.00 0.04 0.03 -0.04 2.15 2.17 1vvdA15 GLN 4 HB3 -0.14 0.02 0.20 -0.04 2.02 2.06 1vvdA15 GLN 4 HG2 -0.71 0.01 -0.01 -0.04 2.40 1.64 1vvdA15 GLN 4 HG3 -0.21 -0.21 -0.25 -0.04 2.39 1.68 1vvdA15 GLN 4 HE21 -0.29 -0.02 -0.03 -0.04 6.97 6.59 1vvdA15 GLN 4 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.55 1vvdA15 SER 5 H 0.06 0.33 0.19 -0.55 8.46 8.50 1vvdA15 SER 5 HA 0.36 -0.01 0.21 -0.75 4.49 4.31 1vvdA15 SER 5 HB2 0.32 0.03 0.14 -0.04 3.95 4.40 1vvdA15 SER 5 HB3 0.11 -0.09 0.25 -0.04 3.93 4.16 1vvdA15 PRO 6 HA -0.64 0.07 0.39 -0.51 4.44 3.75 1vvdA15 PRO 6 HB2 -0.71 0.19 -0.08 -0.04 2.28 1.63 1vvdA15 PRO 6 HB3 -2.70 -0.07 -0.01 -0.04 2.02 -0.80 1vvdA15 PRO 6 HG2 -0.41 0.02 -0.11 -0.04 2.03 1.48 1vvdA15 PRO 6 HG3 -0.69 -0.06 -0.12 -0.04 2.03 1.12 1vvdA15 PRO 6 HD2 0.29 0.01 0.06 -0.04 3.68 4.00 1vvdA15 PRO 6 HD3 -0.00 0.13 -0.07 -0.04 3.65 3.67 1vvdA15 PRO 7 HA -0.27 0.05 0.43 -0.51 4.44 4.15 1vvdA15 PRO 7 HB2 -0.13 0.09 0.07 -0.04 2.28 2.27 1vvdA15 PRO 7 HB3 -0.09 -0.01 0.11 -0.04 2.02 1.98 1vvdA15 PRO 7 HG2 -0.11 0.10 0.01 -0.04 2.03 1.99 1vvdA15 PRO 7 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 1vvdA15 PRO 7 HD2 -0.40 0.05 0.15 -0.04 3.68 3.45 1vvdA15 PRO 7 HD3 -0.12 0.14 0.18 -0.04 3.65 3.80 1vvdA15 SER 8 H -0.14 0.01 0.12 -0.55 8.46 7.90 1vvdA15 SER 8 HA -0.23 0.09 0.39 -0.75 4.49 3.99 1vvdA15 SER 8 HB2 -0.10 0.07 0.13 -0.04 3.95 4.01 1vvdA15 SER 8 HB3 -0.06 -0.05 0.12 -0.04 3.93 3.90 1vvdA15 ILE 9 H -0.19 0.64 0.27 -0.55 8.25 8.42 1vvdA15 ILE 9 HA -0.08 0.16 0.72 -0.75 4.18 4.22 1vvdA15 ILE 9 HB -0.01 -0.12 0.11 -0.04 1.89 1.83 1vvdA15 ILE 9 HG12 -1.00 0.03 -0.22 -0.04 1.49 0.27 1vvdA15 ILE 9 HG13 -0.30 0.22 -0.06 -0.04 1.21 1.02 1vvdA15 ILE 9 HG23 -0.04 0.04 -0.11 -0.04 0.93 0.78 1vvdA15 ILE 9 HD13 0.04 0.04 -0.23 -0.04 0.88 0.69 1vvdA15 SER 10 H -0.00 0.19 0.11 -0.55 8.46 8.21 1vvdA15 SER 10 HA 0.00 0.00 0.37 -0.75 4.49 4.11 1vvdA15 SER 10 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 1vvdA15 SER 10 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1vvdA15 ASN 11 H -0.01 0.08 0.33 -0.55 8.53 8.39 1vvdA15 ASN 11 HA -0.03 -0.04 0.39 -0.75 4.76 4.32 1vvdA15 ASN 11 HB2 0.13 -0.01 -0.39 -0.04 2.88 2.57 1vvdA15 ASN 11 HB3 0.02 -0.03 0.29 -0.04 2.79 3.03 1vvdA15 ASN 11 HD21 0.07 -0.00 -0.01 -0.04 7.03 7.04 1vvdA15 ASN 11 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73 1vvdA15 GLY 12 H -0.06 0.49 -0.38 -0.55 8.43 7.94 1vvdA15 GLY 12 HA2 -0.05 -0.12 0.83 -0.51 4.01 4.16 1vvdA15 GLY 12 HA3 -0.04 0.11 0.24 -0.51 4.01 3.81 1vvdA15 ARG 13 H -0.08 0.07 -0.24 -0.55 8.46 7.67 1vvdA15 ARG 13 HA -0.11 0.11 0.61 -0.75 4.34 4.20 1vvdA15 ARG 13 HB2 -0.09 -0.01 -0.05 -0.04 1.90 1.70 1vvdA15 ARG 13 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.62 1vvdA15 ARG 13 HG2 -0.09 0.06 0.05 -0.04 1.67 1.65 1vvdA15 ARG 13 HG3 -0.09 -0.00 -0.06 -0.04 1.67 1.48 1vvdA15 ARG 13 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.96 1vvdA15 ARG 13 HD3 -0.19 0.06 0.02 -0.04 3.22 3.08 1vvdA15 HIS 14 H -0.24 0.20 0.08 -0.55 8.41 7.91 1vvdA15 HIS 14 HA -0.06 0.04 0.67 -0.75 4.63 4.53 1vvdA15 HIS 14 HB2 -0.16 -0.03 -0.14 -0.04 3.26 2.89 1vvdA15 HIS 14 HB3 -0.67 0.14 -0.49 -0.04 3.20 2.14 1vvdA15 HIS 14 HD2 -0.21 -0.16 -0.18 -0.04 6.97 6.37 1vvdA15 HIS 14 HE1 -0.03 -0.18 -0.05 -0.04 7.75 7.45 1vvdA15 ASN 15 H 0.05 0.50 0.03 -0.55 8.53 8.55 1vvdA15 ASN 15 HA -0.10 0.14 0.84 -0.75 4.76 4.89 1vvdA15 ASN 15 HB2 -0.05 0.05 0.09 -0.04 2.88 2.93 1vvdA15 ASN 15 HB3 -0.07 -0.05 0.07 -0.04 2.79 2.70 1vvdA15 ASN 15 HD21 -0.15 -0.06 0.12 -0.04 7.03 6.90 1vvdA15 ASN 15 HD22 -0.20 -0.01 0.02 -0.04 7.74 7.50 1vvdA15 GLY 16 H 0.20 0.24 0.12 -0.55 8.43 8.44 1vvdA15 GLY 16 HA2 0.22 0.19 0.93 -0.51 4.01 4.83 1vvdA15 GLY 16 HA3 0.46 0.13 0.38 -0.51 4.01 4.48 1vvdA15 TYR 17 H 0.14 0.03 -0.17 -0.55 8.29 7.74 1vvdA15 TYR 17 HA 0.04 -0.01 0.31 -0.75 4.56 4.15 1vvdA15 TYR 17 HB2 0.08 -0.05 -0.44 -0.04 3.06 2.60 1vvdA15 TYR 17 HB3 0.09 0.18 0.32 -0.04 2.98 3.53 1vvdA15 TYR 17 HD2 0.04 0.01 0.03 -0.04 7.15 7.18 1vvdA15 TYR 17 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 1vvdA15 GLU 18 H 0.16 0.07 -0.03 -0.55 8.60 8.26 1vvdA15 GLU 18 HA 0.09 0.05 0.37 -0.75 4.29 4.04 1vvdA15 GLU 18 HB2 -0.10 -0.26 0.19 -0.04 2.09 1.89 1vvdA15 GLU 18 HB3 0.02 0.33 0.16 -0.04 1.99 2.46 1vvdA15 GLU 18 HG2 0.16 -0.11 -0.84 -0.04 2.34 1.51 1vvdA15 GLU 18 HG3 -0.68 0.02 -0.28 -0.04 2.34 1.36 1vvdA15 ASP 19 H 0.01 0.10 0.20 -0.55 8.40 8.17 1vvdA15 ASP 19 HA 0.03 0.20 0.92 -0.75 4.63 5.03 1vvdA15 ASP 19 HB2 0.02 0.01 0.05 -0.04 2.71 2.76 1vvdA15 ASP 19 HB3 -0.05 -0.00 0.15 -0.04 2.70 2.75 1vvdA15 PHE 20 H -0.05 -0.02 0.16 -0.55 8.34 7.87 1vvdA15 PHE 20 HA -0.01 0.15 0.88 -0.75 4.62 4.88 1vvdA15 PHE 20 HB2 -0.10 -0.07 0.13 -0.04 3.15 3.07 1vvdA15 PHE 20 HB3 -0.08 0.05 -0.01 -0.04 3.06 2.97 1vvdA15 PHE 20 HD2 -0.01 -0.09 -0.00 -0.04 7.28 7.13 1vvdA15 PHE 20 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1vvdA15 PHE 20 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1vvdA15 TYR 21 H 0.26 0.09 0.14 -0.55 8.29 8.23 1vvdA15 TYR 21 HA 0.12 0.09 0.40 -0.75 4.56 4.42 1vvdA15 TYR 21 HB2 0.31 0.20 -0.43 -0.04 3.06 3.10 1vvdA15 TYR 21 HB3 -0.14 -0.19 0.03 -0.04 2.98 2.64 1vvdA15 TYR 21 HD2 0.41 -0.02 -0.19 -0.04 7.15 7.31 1vvdA15 TYR 21 HE2 0.21 -0.09 -0.03 -0.04 6.85 6.89 1vvdA15 THR 22 H 0.22 0.05 0.12 -0.55 8.28 8.12 1vvdA15 THR 22 HA 0.02 -0.28 0.49 -0.75 4.39 3.86 1vvdA15 THR 22 HB 0.04 0.07 0.11 -0.04 4.32 4.50 1vvdA15 THR 22 HG23 0.19 -0.06 0.12 -0.04 1.22 1.43 1vvdA15 ASP 23 H -0.15 -0.04 0.30 -0.55 8.40 7.97 1vvdA15 ASP 23 HA -0.17 -0.01 0.35 -0.75 4.63 4.04 1vvdA15 ASP 23 HB2 -0.07 -0.17 0.03 -0.04 2.71 2.45 1vvdA15 ASP 23 HB3 -0.04 0.26 -0.25 -0.04 2.70 2.63 1vvdA15 GLY 24 H -0.10 0.04 0.33 -0.55 8.43 8.15 1vvdA15 GLY 24 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.75 1vvdA15 GLY 24 HA3 -0.03 -0.00 0.37 -0.51 4.01 3.84 1vvdA15 SER 25 H -0.18 0.15 -0.57 -0.55 8.46 7.31 1vvdA15 SER 25 HA 0.02 0.19 0.77 -0.75 4.49 4.71 1vvdA15 SER 25 HB2 -0.33 -0.01 -0.02 -0.04 3.95 3.55 1vvdA15 SER 25 HB3 -0.27 -0.04 0.05 -0.04 3.93 3.62 1vvdA15 VAL 26 H -0.45 0.25 0.14 -0.55 8.24 7.63 1vvdA15 VAL 26 HA 0.16 0.25 0.45 -0.75 4.13 4.23 1vvdA15 VAL 26 HB -0.02 -0.08 -0.10 -0.04 2.12 1.87 1vvdA15 VAL 26 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 1vvdA15 VAL 26 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1vvdA15 VAL 27 H -0.01 0.29 0.06 -0.55 8.24 8.03 1vvdA15 VAL 27 HA -0.00 0.17 0.75 -0.75 4.13 4.30 1vvdA15 VAL 27 HB -0.54 -0.05 -0.04 -0.04 2.12 1.45 1vvdA15 VAL 27 HG13 0.21 0.04 -0.41 -0.04 0.97 0.77 1vvdA15 VAL 27 HG23 -0.26 0.04 -0.45 -0.04 0.95 0.24 1vvdA15 THR 28 H 0.06 0.25 0.01 -0.55 8.28 8.05 1vvdA15 THR 28 HA 0.00 0.05 0.31 -0.75 4.39 4.00 1vvdA15 THR 28 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 1vvdA15 THR 28 HG23 0.03 0.09 -0.10 -0.04 1.22 1.20 1vvdA15 TYR 29 H 0.06 0.18 0.23 -0.55 8.29 8.21 1vvdA15 TYR 29 HA -0.03 -0.04 0.51 -0.75 4.56 4.24 1vvdA15 TYR 29 HB2 -0.05 -0.05 0.16 -0.04 3.06 3.07 1vvdA15 TYR 29 HB3 -0.05 0.08 -0.11 -0.04 2.98 2.86 1vvdA15 TYR 29 HD2 -0.09 -0.07 -0.17 -0.04 7.15 6.78 1vvdA15 TYR 29 HE2 -0.35 -0.05 -0.11 -0.04 6.85 6.29 1vvdA15 SER 30 H -0.00 0.19 -0.30 -0.55 8.46 7.80 1vvdA15 SER 30 HA 0.01 0.11 0.47 -0.75 4.49 4.32 1vvdA15 SER 30 HB2 -0.06 -0.10 -0.14 -0.04 3.95 3.61 1vvdA15 SER 30 HB3 -0.03 0.04 -0.01 -0.04 3.93 3.89 1vvdA15 CYS 31 H -0.01 0.17 0.13 -0.55 8.50 8.25 1vvdA15 CYS 31 HA 0.01 0.18 0.98 -0.75 4.58 5.00 1vvdA15 CYS 31 HB2 0.04 0.02 -0.03 -0.04 2.97 2.96 1vvdA15 CYS 31 HB3 0.15 0.02 -0.06 -0.04 2.97 3.03 1vvdA15 ASN 32 H -0.09 0.50 0.29 -0.55 8.53 8.69 1vvdA15 ASN 32 HA -0.17 -0.06 0.33 -0.75 4.76 4.11 1vvdA15 ASN 32 HB2 -0.93 0.09 0.15 -0.04 2.88 2.15 1vvdA15 ASN 32 HB3 -0.64 0.01 -0.14 -0.04 2.79 1.99 1vvdA15 ASN 32 HD21 -0.62 0.01 0.05 -0.04 7.03 6.42 1vvdA15 ASN 32 HD22 -0.22 -0.07 0.05 -0.04 7.74 7.46 1vvdA15 SER 33 H -0.12 0.07 0.14 -0.55 8.46 8.01 1vvdA15 SER 33 HA -0.04 0.04 0.42 -0.75 4.49 4.16 1vvdA15 SER 33 HB2 -0.04 0.02 0.13 -0.04 3.95 4.01 1vvdA15 SER 33 HB3 -0.06 -0.01 0.19 -0.04 3.93 4.00 1vvdA15 GLY 34 H 0.02 0.20 0.43 -0.55 8.43 8.53 1vvdA15 GLY 34 HA2 0.05 -0.06 0.28 -0.51 4.01 3.77 1vvdA15 GLY 34 HA3 0.05 0.16 0.86 -0.51 4.01 4.57 1vvdA15 TYR 35 H 0.14 0.38 0.20 -0.55 8.29 8.45 1vvdA15 TYR 35 HA -0.03 0.20 0.89 -0.75 4.56 4.87 1vvdA15 TYR 35 HB2 -0.03 0.05 -0.01 -0.04 3.06 3.03 1vvdA15 TYR 35 HB3 -0.04 -0.04 -0.15 -0.04 2.98 2.71 1vvdA15 TYR 35 HD2 -0.03 0.13 -0.34 -0.04 7.15 6.88 1vvdA15 TYR 35 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 1vvdA15 SER 36 H -0.12 1.05 0.22 -0.55 8.46 9.06 1vvdA15 SER 36 HA -0.04 0.06 0.59 -0.75 4.49 4.33 1vvdA15 SER 36 HB2 -0.12 -0.01 -0.20 -0.04 3.95 3.58 1vvdA15 SER 36 HB3 -0.04 -0.00 -0.09 -0.04 3.93 3.76 1vvdA15 LEU 37 H -0.22 0.11 0.09 -0.55 8.37 7.80 1vvdA15 LEU 37 HA -0.10 0.44 0.81 -0.75 4.35 4.75 1vvdA15 LEU 37 HB2 -0.06 0.02 -0.03 -0.04 1.64 1.52 1vvdA15 LEU 37 HB3 -0.18 -0.08 0.16 -0.04 1.64 1.50 1vvdA15 LEU 37 HG -0.09 0.01 -0.34 -0.04 1.64 1.18 1vvdA15 LEU 37 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.77 1vvdA15 LEU 37 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.60 1vvdA15 ILE 38 H -0.14 0.73 0.32 -0.55 8.25 8.61 1vvdA15 ILE 38 HA -0.29 0.14 0.74 -0.75 4.18 4.02 1vvdA15 ILE 38 HB -0.07 -0.01 0.02 -0.04 1.89 1.80 1vvdA15 ILE 38 HG12 -0.11 0.13 0.08 -0.04 1.49 1.55 1vvdA15 ILE 38 HG13 -0.08 0.05 -0.02 -0.04 1.21 1.12 1vvdA15 ILE 38 HG23 -0.03 0.03 0.05 -0.04 0.93 0.93 1vvdA15 ILE 38 HD13 -0.21 0.03 -0.47 -0.04 0.88 0.20 1vvdA15 GLY 39 H -0.05 0.21 0.13 -0.55 8.43 8.18 1vvdA15 GLY 39 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 1vvdA15 GLY 39 HA3 -0.04 0.14 0.93 -0.51 4.01 4.53 1vvdA15 ASN 40 H -0.05 0.23 0.01 -0.55 8.53 8.18 1vvdA15 ASN 40 HA -0.00 0.15 0.89 -0.75 4.76 5.04 1vvdA15 ASN 40 HB2 -0.04 0.04 0.01 -0.04 2.88 2.85 1vvdA15 ASN 40 HB3 -0.03 0.18 -0.06 -0.04 2.79 2.83 1vvdA15 ASN 40 HD21 0.00 0.20 -0.51 -0.04 7.03 6.68 1vvdA15 ASN 40 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.60 1vvdA15 SER 41 H 0.01 0.16 0.04 -0.55 8.46 8.13 1vvdA15 SER 41 HA -0.01 0.08 0.38 -0.75 4.49 4.19 1vvdA15 SER 41 HB2 0.03 -0.00 0.18 -0.04 3.95 4.11 1vvdA15 SER 41 HB3 0.03 0.01 0.10 -0.04 3.93 4.04 1vvdA15 GLY 42 H -0.07 0.82 -0.26 -0.55 8.43 8.38 1vvdA15 GLY 42 HA2 -0.06 -0.10 -0.45 -0.51 4.01 2.89 1vvdA15 GLY 42 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1vvdA15 VAL 43 H -0.25 0.76 0.37 -0.55 8.24 8.57 1vvdA15 VAL 43 HA -0.18 0.36 0.53 -0.75 4.13 4.10 1vvdA15 VAL 43 HB -0.15 -0.13 -0.02 -0.04 2.12 1.79 1vvdA15 VAL 43 HG13 -0.10 0.08 -0.03 -0.04 0.97 0.87 1vvdA15 VAL 43 HG23 -1.59 -0.02 0.14 -0.04 0.95 -0.56 1vvdA15 LEU 44 H 0.17 0.35 0.19 -0.55 8.37 8.54 1vvdA15 LEU 44 HA 0.02 0.47 0.95 -0.75 4.35 5.04 1vvdA15 LEU 44 HB2 -0.00 0.10 -0.12 -0.04 1.64 1.58 1vvdA15 LEU 44 HB3 0.01 0.03 0.08 -0.04 1.64 1.71 1vvdA15 LEU 44 HG -0.08 0.00 -0.45 -0.04 1.64 1.08 1vvdA15 LEU 44 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1vvdA15 LEU 44 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1vvdA15 CYS 45 H -0.44 0.43 -0.18 -0.55 8.50 7.76 1vvdA15 CYS 45 HA -0.62 0.11 0.34 -0.75 4.58 3.66 1vvdA15 CYS 45 HB2 -2.02 0.04 -0.07 -0.04 2.97 0.87 1vvdA15 CYS 45 HB3 -0.76 0.00 0.08 -0.04 2.97 2.25 1vvdA15 SER 46 H -0.20 0.62 0.10 -0.55 8.46 8.43 1vvdA15 SER 46 HA -0.13 -0.08 1.00 -0.75 4.49 4.53 1vvdA15 SER 46 HB2 -0.08 0.11 -0.08 -0.04 3.95 3.86 1vvdA15 SER 46 HB3 -0.06 0.05 0.16 -0.04 3.93 4.04 1vvdA15 GLY 47 H -0.10 0.07 0.12 -0.55 8.43 7.97 1vvdA15 GLY 47 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1vvdA15 GLY 47 HA3 -0.05 0.22 0.67 -0.51 4.01 4.33 1vvdA15 GLY 48 H -0.14 -0.07 -0.09 -0.55 8.43 7.58 1vvdA15 GLY 48 HA2 -0.14 -0.06 -0.04 -0.51 4.01 3.27 1vvdA15 GLY 48 HA3 -0.06 0.15 0.21 -0.51 4.01 3.80 1vvdA15 GLU 49 H -0.20 -0.09 -0.65 -0.55 8.60 7.12 1vvdA15 GLU 49 HA -0.02 0.13 0.67 -0.75 4.29 4.32 1vvdA15 GLU 49 HB2 -0.05 0.07 -0.09 -0.04 2.09 1.98 1vvdA15 GLU 49 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 1vvdA15 GLU 49 HG2 -0.01 0.11 -0.05 -0.04 2.34 2.36 1vvdA15 GLU 49 HG3 -0.03 0.23 -0.59 -0.04 2.34 1.90 1vvdA15 TRP 50 H 0.13 0.15 0.00 -0.55 7.97 7.70 1vvdA15 TRP 50 HA -0.03 -0.04 0.21 -0.75 4.62 4.00 1vvdA15 TRP 50 HB2 0.01 0.01 0.09 -0.04 3.23 3.30 1vvdA15 TRP 50 HB3 -0.01 0.04 -0.09 -0.04 3.23 3.14 1vvdA15 TRP 50 HD1 0.01 0.02 -0.02 -0.04 7.22 7.18 1vvdA15 TRP 50 HE1 0.04 0.34 -0.25 -0.04 10.20 10.29 1vvdA15 TRP 50 HE3 -0.12 -0.04 -0.28 -0.04 7.59 7.11 1vvdA15 TRP 50 HZ2 0.33 0.13 -0.45 -0.04 7.44 7.41 1vvdA15 TRP 50 HZ3 -0.26 -0.05 -0.55 -0.04 7.13 6.23 1vvdA15 TRP 50 HH2 -0.81 0.06 -0.42 -0.04 7.19 5.99 1vvdA15 SER 51 H 0.19 0.23 0.19 -0.55 8.46 8.52 1vvdA15 SER 51 HA 0.08 0.14 0.77 -0.75 4.49 4.72 1vvdA15 SER 51 HB2 0.01 0.05 0.09 -0.04 3.95 4.07 1vvdA15 SER 51 HB3 0.02 -0.10 0.14 -0.04 3.93 3.95 1vvdA15 ASP 52 H 0.02 0.11 0.15 -0.55 8.40 8.13 1vvdA15 ASP 52 HA -0.00 0.02 0.37 -0.75 4.63 4.26 1vvdA15 ASP 52 HB2 -0.00 -0.06 -0.14 -0.04 2.71 2.46 1vvdA15 ASP 52 HB3 -0.01 0.14 0.17 -0.04 2.70 2.96 1vvdA15 PRO 53 HA -0.21 0.13 0.61 -0.51 4.44 4.45 1vvdA15 PRO 53 HB2 0.09 0.13 -0.02 -0.04 2.28 2.44 1vvdA15 PRO 53 HB3 0.04 -0.00 -0.04 -0.04 2.02 1.98 1vvdA15 PRO 53 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1vvdA15 PRO 53 HG3 0.05 0.03 -0.02 -0.04 2.03 2.05 1vvdA15 PRO 53 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1vvdA15 PRO 53 HD3 0.02 -0.08 0.11 -0.04 3.65 3.66 1vvdA15 PRO 54 HA -0.03 0.09 0.74 -0.51 4.44 4.73 1vvdA15 PRO 54 HB2 -0.03 0.01 -0.10 -0.04 2.28 2.12 1vvdA15 PRO 54 HB3 -0.05 -0.28 -0.06 -0.04 2.02 1.59 1vvdA15 PRO 54 HG2 0.08 0.04 -0.04 -0.04 2.03 2.07 1vvdA15 PRO 54 HG3 -0.08 0.17 0.13 -0.04 2.03 2.21 1vvdA15 PRO 54 HD2 -0.03 0.07 0.18 -0.04 3.68 3.85 1vvdA15 PRO 54 HD3 -0.28 0.21 0.30 -0.04 3.65 3.83 1vvdA15 THR 55 H -0.04 0.77 0.41 -0.55 8.28 8.87 1vvdA15 THR 55 HA 0.01 0.14 0.92 -0.75 4.39 4.71 1vvdA15 THR 55 HB -0.04 -0.02 -0.04 -0.04 4.32 4.18 1vvdA15 THR 55 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 1vvdA15 CYS 56 H 0.02 0.17 0.06 -0.55 8.50 8.19 1vvdA15 CYS 56 HA 0.01 0.38 0.80 -0.75 4.58 5.02 1vvdA15 CYS 56 HB2 0.11 0.39 0.15 -0.04 2.97 3.58 1vvdA15 CYS 56 HB3 0.23 -0.12 0.12 -0.04 2.97 3.16 1vvdA15 GLN 57 H -0.13 0.49 -0.01 -0.55 8.47 8.28 1vvdA15 GLN 57 HA -0.46 0.22 0.83 -0.75 4.36 4.19 1vvdA15 GLN 57 HB2 -0.17 -0.00 0.09 -0.04 2.15 2.03 1vvdA15 GLN 57 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 1vvdA15 GLN 57 HG2 -0.09 -0.14 -0.36 -0.04 2.40 1.76 1vvdA15 GLN 57 HG3 -0.11 0.08 -0.09 -0.04 2.39 2.23 1vvdA15 GLN 57 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1vvdA15 GLN 57 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 1vvdA15 ILE 58 H -0.25 0.24 0.12 -0.55 8.25 7.81 1vvdA15 ILE 58 HA -0.19 0.13 0.97 -0.75 4.18 4.34 1vvdA15 ILE 58 HB -0.12 -0.00 0.10 -0.04 1.89 1.82 1vvdA15 ILE 58 HG12 -0.21 0.05 -0.04 -0.04 1.49 1.25 1vvdA15 ILE 58 HG13 -0.71 -0.04 -0.42 -0.04 1.21 0.00 1vvdA15 ILE 58 HG23 -0.06 0.02 0.05 -0.04 0.93 0.90 1vvdA15 ILE 58 HD13 -0.18 0.00 0.10 -0.04 0.88 0.76 1vvdA15 VAL 59 H -0.06 0.16 -0.04 -0.55 8.24 7.76 1vvdA15 VAL 59 HA -0.06 0.22 0.67 -0.75 4.13 4.20 1vvdA15 VAL 59 HB -0.01 0.25 0.06 -0.04 2.12 2.38 1vvdA15 VAL 59 HG13 -0.04 0.00 -0.29 -0.04 0.97 0.60 1vvdA15 VAL 59 HG23 0.04 -0.03 -0.31 -0.04 0.95 0.60 1vvdA15 LYS 60 H -0.05 0.13 -0.29 -0.55 8.42 7.65 1vvdA15 LYS 60 HA -0.03 0.12 0.46 -0.75 4.32 4.12 1vvdA15 LYS 60 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 1vvdA15 LYS 60 HB3 -0.02 0.06 0.07 -0.04 1.79 1.85 1vvdA15 LYS 60 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1vvdA15 LYS 60 HG3 -0.03 -0.18 -0.02 -0.04 1.46 1.19 1vvdA15 LYS 60 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1vvdA15 LYS 60 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1vvdA15 LYS 60 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1vvdA15 LYS 60 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 1vvdA15 CYS 61 H -0.01 -0.01 0.04 -0.55 8.50 7.97 1vvdA15 CYS 61 HA -0.15 0.03 0.49 -0.75 4.58 4.19 1vvdA15 CYS 61 HB2 -0.14 -0.18 0.01 -0.04 2.97 2.62 1vvdA15 CYS 61 HB3 -0.49 -0.02 -0.11 -0.04 2.97 2.31 1vvdA15 PRO 62 HA 0.07 0.13 0.53 -0.51 4.44 4.66 1vvdA15 PRO 62 HB2 0.20 0.05 0.05 -0.04 2.28 2.53 1vvdA15 PRO 62 HB3 0.09 0.06 0.07 -0.04 2.02 2.20 1vvdA15 PRO 62 HG2 0.32 -0.02 0.04 -0.04 2.03 2.33 1vvdA15 PRO 62 HG3 0.08 0.15 0.08 -0.04 2.03 2.30 1vvdA15 PRO 62 HD2 -0.25 0.09 -0.09 -0.04 3.68 3.39 1vvdA15 PRO 62 HD3 -0.11 0.30 -0.53 -0.04 3.65 3.27 1vvdA15 HIS 63 H 0.53 0.14 -0.04 -0.55 8.41 8.49 1vvdA15 HIS 63 HA 0.40 0.10 0.29 -0.75 4.63 4.67 1vvdA15 HIS 63 HB2 0.23 0.01 -0.72 -0.04 3.26 2.74 1vvdA15 HIS 63 HB3 0.21 -0.13 -0.10 -0.04 3.20 3.14 1vvdA15 HIS 63 HD2 0.19 -0.08 0.01 -0.04 6.97 7.05 1vvdA15 HIS 63 HE1 0.24 -0.01 0.02 -0.04 7.75 7.96 1vvdA15 PRO 64 HA -1.19 0.12 0.45 -0.51 4.44 3.31 1vvdA15 PRO 64 HB2 -0.75 0.02 0.21 -0.04 2.28 1.72 1vvdA15 PRO 64 HB3 -3.88 0.06 0.08 -0.04 2.02 -1.77 1vvdA15 PRO 64 HG2 -0.15 -0.03 0.10 -0.04 2.03 1.91 1vvdA15 PRO 64 HG3 -1.28 0.08 0.09 -0.04 2.03 0.88 1vvdA15 PRO 64 HD2 0.39 0.13 0.09 -0.04 3.68 4.24 1vvdA15 PRO 64 HD3 -0.10 0.12 0.06 -0.04 3.65 3.69 1vvdA15 THR 65 H -0.01 0.64 0.05 -0.55 8.28 8.42 1vvdA15 THR 65 HA -0.02 0.03 0.50 -0.75 4.39 4.15 1vvdA15 THR 65 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1vvdA15 THR 65 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1vvdA15 ILE 66 H -0.07 0.17 0.15 -0.55 8.25 7.95 1vvdA15 ILE 66 HA -0.22 0.15 0.39 -0.75 4.18 3.76 1vvdA15 ILE 66 HB -0.68 0.29 0.01 -0.04 1.89 1.46 1vvdA15 ILE 66 HG12 -0.22 -0.28 -0.81 -0.04 1.49 0.14 1vvdA15 ILE 66 HG13 -0.26 -0.18 -0.17 -0.04 1.21 0.56 1vvdA15 ILE 66 HG23 -0.42 0.09 -0.62 -0.04 0.93 -0.06 1vvdA15 ILE 66 HD13 -0.45 0.04 -0.31 -0.04 0.88 0.13 1vvdA15 SER 67 H -0.17 0.29 0.11 -0.55 8.46 8.15 1vvdA15 SER 67 HA -0.10 0.10 0.42 -0.75 4.49 4.15 1vvdA15 SER 67 HB2 -0.16 -0.16 0.20 -0.04 3.95 3.80 1vvdA15 SER 67 HB3 -0.15 0.12 0.15 -0.04 3.93 4.01 1vvdA15 ASN 68 H -0.05 0.54 0.34 -0.55 8.53 8.81 1vvdA15 ASN 68 HA 0.06 0.03 0.41 -0.75 4.76 4.51 1vvdA15 ASN 68 HB2 -0.17 0.01 -0.64 -0.04 2.88 2.04 1vvdA15 ASN 68 HB3 -0.20 -0.02 0.17 -0.04 2.79 2.70 1vvdA15 ASN 68 HD21 -0.14 0.05 -0.01 -0.04 7.03 6.89 1vvdA15 ASN 68 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1vvdA15 GLY 69 H -0.19 0.13 -1.16 -0.55 8.43 6.66 1vvdA15 GLY 69 HA2 -0.39 0.28 0.47 -0.51 4.01 3.86 1vvdA15 GLY 69 HA3 -0.20 -0.13 0.03 -0.51 4.01 3.19 1vvdA15 TYR 70 H -0.28 0.15 -1.05 -0.55 8.29 6.56 1vvdA15 TYR 70 HA 0.10 0.00 0.16 -0.75 4.56 4.07 1vvdA15 TYR 70 HB2 -0.06 -0.07 -0.08 -0.04 3.06 2.81 1vvdA15 TYR 70 HB3 -0.06 -0.04 0.01 -0.04 2.98 2.86 1vvdA15 TYR 70 HD2 -0.04 -0.10 -0.34 -0.04 7.15 6.62 1vvdA15 TYR 70 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 1vvdA15 LEU 71 H 0.37 0.15 0.08 -0.55 8.37 8.42 1vvdA15 LEU 71 HA -0.50 0.17 0.12 -0.75 4.35 3.38 1vvdA15 LEU 71 HB2 -0.20 -0.13 0.03 -0.04 1.64 1.30 1vvdA15 LEU 71 HB3 -0.66 0.10 0.02 -0.04 1.64 1.07 1vvdA15 LEU 71 HG 0.03 -0.11 0.08 -0.04 1.64 1.59 1vvdA15 LEU 71 HD13 -0.13 0.03 -0.07 -0.04 0.93 0.72 1vvdA15 LEU 71 HD23 0.03 0.05 0.09 -0.04 0.89 1.02 1vvdA15 SER 72 H 0.01 0.03 -0.03 -0.55 8.46 7.92 1vvdA15 SER 72 HA 0.04 -0.06 0.25 -0.75 4.49 3.96 1vvdA15 SER 72 HB2 0.31 -0.10 0.05 -0.04 3.95 4.17 1vvdA15 SER 72 HB3 0.31 0.23 -0.72 -0.04 3.93 3.71 1vvdA15 SER 73 H -0.04 0.06 -0.32 -0.55 8.46 7.60 1vvdA15 SER 73 HA -0.00 0.10 0.57 -0.75 4.49 4.40 1vvdA15 SER 73 HB2 -0.06 0.20 -0.23 -0.04 3.95 3.83 1vvdA15 SER 73 HB3 -0.04 -0.07 0.22 -0.04 3.93 4.00 1vvdA15 GLY 74 H 0.04 0.06 -0.06 -0.55 8.43 7.92 1vvdA15 GLY 74 HA2 0.08 -0.04 0.40 -0.51 4.01 3.94 1vvdA15 GLY 74 HA3 0.04 0.32 0.97 -0.51 4.01 4.83 1vvdA15 PHE 75 H 0.21 0.24 0.19 -0.55 8.34 8.43 1vvdA15 PHE 75 HA 0.32 0.13 0.45 -0.75 4.62 4.77 1vvdA15 PHE 75 HB2 -0.00 0.17 0.07 -0.04 3.15 3.35 1vvdA15 PHE 75 HB3 0.03 -0.16 -0.27 -0.04 3.06 2.61 1vvdA15 PHE 75 HD2 0.06 -0.02 -0.25 -0.04 7.28 7.02 1vvdA15 PHE 75 HE2 -0.05 -0.04 -0.16 -0.04 7.38 7.09 1vvdA15 PHE 75 HZ 0.15 -0.00 -0.12 -0.04 7.32 7.31 1vvdA15 LYS 76 H -0.79 0.29 0.15 -0.55 8.42 7.52 1vvdA15 LYS 76 HA -0.19 0.12 0.70 -0.75 4.32 4.19 1vvdA15 LYS 76 HB2 -0.22 -0.03 -0.32 -0.04 1.87 1.26 1vvdA15 LYS 76 HB3 -0.69 0.30 0.04 -0.04 1.79 1.41 1vvdA15 LYS 76 HG2 -0.14 -0.11 0.24 -0.04 1.46 1.40 1vvdA15 LYS 76 HG3 -0.11 0.02 0.07 -0.04 1.46 1.41 1vvdA15 LYS 76 HD2 -0.16 0.03 0.03 -0.04 1.69 1.55 1vvdA15 LYS 76 HD3 -0.34 -0.07 0.09 -0.04 1.68 1.32 1vvdA15 LYS 76 HE2 -0.11 0.04 0.03 -0.04 2.99 2.91 1vvdA15 LYS 76 HE3 -0.11 -0.10 0.11 -0.04 2.99 2.85 1vvdA15 ARG 77 H -0.20 0.13 0.17 -0.55 8.46 8.01 1vvdA15 ARG 77 HA 0.06 0.06 0.41 -0.75 4.34 4.11 1vvdA15 ARG 77 HB2 -0.09 -0.05 0.20 -0.04 1.90 1.92 1vvdA15 ARG 77 HB3 -0.07 0.05 0.00 -0.04 1.80 1.74 1vvdA15 ARG 77 HG2 0.10 0.04 0.08 -0.04 1.67 1.85 1vvdA15 ARG 77 HG3 0.09 -0.03 0.06 -0.04 1.67 1.75 1vvdA15 ARG 77 HD2 0.05 -0.00 0.03 -0.04 3.22 3.25 1vvdA15 ARG 77 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1vvdA15 SER 78 H -0.49 0.02 -0.21 -0.55 8.46 7.23 1vvdA15 SER 78 HA -0.24 0.27 0.72 -0.75 4.49 4.48 1vvdA15 SER 78 HB2 -0.16 -0.09 -0.21 -0.04 3.95 3.44 1vvdA15 SER 78 HB3 -0.17 0.01 -0.06 -0.04 3.93 3.68 1vvdA15 TYR 79 H 0.08 0.17 0.11 -0.55 8.29 8.10 1vvdA15 TYR 79 HA -0.04 0.14 0.71 -0.75 4.56 4.61 1vvdA15 TYR 79 HB2 -0.25 0.05 0.05 -0.04 3.06 2.88 1vvdA15 TYR 79 HB3 -0.14 -0.03 0.11 -0.04 2.98 2.88 1vvdA15 TYR 79 HD2 0.14 0.01 -0.15 -0.04 7.15 7.11 1vvdA15 TYR 79 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.71 1vvdA15 SER 80 H -0.01 0.10 0.03 -0.55 8.46 8.03 1vvdA15 SER 80 HA -0.02 0.25 0.54 -0.75 4.49 4.51 1vvdA15 SER 80 HB2 0.05 -0.00 0.02 -0.04 3.95 3.97 1vvdA15 SER 80 HB3 0.02 0.13 -0.37 -0.04 3.93 3.67 1vvdA15 TYR 81 H 0.11 0.03 0.07 -0.55 8.29 7.95 1vvdA15 TYR 81 HA -0.13 0.33 0.28 -0.75 4.56 4.29 1vvdA15 TYR 81 HB2 -0.07 -0.06 -0.03 -0.04 3.06 2.86 1vvdA15 TYR 81 HB3 -0.05 -0.10 -0.04 -0.04 2.98 2.75 1vvdA15 TYR 81 HD2 -0.03 -0.05 0.02 -0.04 7.15 7.05 1vvdA15 TYR 81 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 1vvdA15 ASN 82 H -0.19 -0.07 -0.16 -0.55 8.53 7.56 1vvdA15 ASN 82 HA -0.33 0.11 0.23 -0.75 4.76 4.03 1vvdA15 ASN 82 HB2 -0.81 0.20 -0.36 -0.04 2.88 1.87 1vvdA15 ASN 82 HB3 -0.19 -0.13 0.05 -0.04 2.79 2.47 1vvdA15 ASN 82 HD21 -0.32 0.13 0.02 -0.04 7.03 6.81 1vvdA15 ASN 82 HD22 -0.12 -0.01 -0.03 -0.04 7.74 7.54 1vvdA15 ASP 83 H -0.04 0.13 0.07 -0.55 8.40 8.01 1vvdA15 ASP 83 HA 0.11 0.03 0.36 -0.75 4.63 4.38 1vvdA15 ASP 83 HB2 0.12 -0.19 -0.47 -0.04 2.71 2.12 1vvdA15 ASP 83 HB3 0.52 0.07 0.22 -0.04 2.70 3.47 1vvdA15 ASN 84 H 0.07 -0.00 -0.01 -0.55 8.53 8.04 1vvdA15 ASN 84 HA 0.20 0.23 0.61 -0.75 4.76 5.05 1vvdA15 ASN 84 HB2 0.04 -0.06 -0.04 -0.04 2.88 2.77 1vvdA15 ASN 84 HB3 0.03 -0.08 0.10 -0.04 2.79 2.81 1vvdA15 ASN 84 HD21 -0.01 -0.26 -0.46 -0.04 7.03 6.25 1vvdA15 ASN 84 HD22 0.05 1.02 -0.03 -0.04 7.74 8.75 1vvdA15 VAL 85 H 0.01 0.86 0.43 -0.55 8.24 8.99 1vvdA15 VAL 85 HA -0.15 0.18 0.86 -0.75 4.13 4.26 1vvdA15 VAL 85 HB -0.71 -0.08 0.05 -0.04 2.12 1.33 1vvdA15 VAL 85 HG13 -0.35 -0.00 -0.06 -0.04 0.97 0.52 1vvdA15 VAL 85 HG23 -1.00 -0.02 0.12 -0.04 0.95 0.01 1vvdA15 ASP 86 H -0.19 0.27 0.04 -0.55 8.40 7.98 1vvdA15 ASP 86 HA -0.17 -0.04 0.47 -0.75 4.63 4.13 1vvdA15 ASP 86 HB2 -0.09 0.09 0.16 -0.04 2.71 2.83 1vvdA15 ASP 86 HB3 -0.08 0.06 -0.11 -0.04 2.70 2.53 1vvdA15 PHE 87 H -0.07 0.21 -0.13 -0.55 8.34 7.80 1vvdA15 PHE 87 HA -0.10 0.07 0.52 -0.75 4.62 4.36 1vvdA15 PHE 87 HB2 -0.07 0.04 0.41 -0.04 3.15 3.49 1vvdA15 PHE 87 HB3 -0.10 -0.09 -0.03 -0.04 3.06 2.79 1vvdA15 PHE 87 HD2 -0.10 0.24 -0.18 -0.04 7.28 7.20 1vvdA15 PHE 87 HE2 -0.19 -0.09 -0.00 -0.04 7.38 7.06 1vvdA15 PHE 87 HZ -0.55 -0.15 -0.05 -0.04 7.32 6.53 1vvdA15 LYS 88 H 0.02 1.00 0.19 -0.55 8.42 9.08 1vvdA15 LYS 88 HA -0.07 -0.04 0.74 -0.75 4.32 4.20 1vvdA15 LYS 88 HB2 -0.03 0.35 0.12 -0.04 1.87 2.27 1vvdA15 LYS 88 HB3 -0.21 -0.08 0.10 -0.04 1.79 1.56 1vvdA15 LYS 88 HG2 -0.07 -0.06 0.01 -0.04 1.46 1.29 1vvdA15 LYS 88 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1vvdA15 LYS 88 HD2 -0.15 0.14 -0.26 -0.04 1.69 1.38 1vvdA15 LYS 88 HD3 -0.14 -0.11 -0.03 -0.04 1.68 1.37 1vvdA15 LYS 88 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 1vvdA15 LYS 88 HE3 -0.31 0.01 -0.18 -0.04 2.99 2.47 1vvdA15 CYS 89 H -0.07 0.13 0.00 -0.55 8.50 8.01 1vvdA15 CYS 89 HA -0.14 -0.11 0.25 -0.75 4.58 3.82 1vvdA15 CYS 89 HB2 -0.02 0.01 0.06 -0.04 2.97 2.98 1vvdA15 CYS 89 HB3 0.04 -0.02 -0.18 -0.04 2.97 2.77 1vvdA15 LYS 90 H -0.13 0.01 -0.25 -0.55 8.42 7.50 1vvdA15 LYS 90 HA -0.05 0.09 0.36 -0.75 4.32 3.96 1vvdA15 LYS 90 HB2 -0.07 -0.13 -0.02 -0.04 1.87 1.60 1vvdA15 LYS 90 HB3 0.16 0.02 0.21 -0.04 1.79 2.14 1vvdA15 LYS 90 HG2 0.17 -0.00 0.10 -0.04 1.46 1.69 1vvdA15 LYS 90 HG3 0.17 0.10 0.21 -0.04 1.46 1.89 1vvdA15 LYS 90 HD2 0.16 -0.06 0.06 -0.04 1.69 1.82 1vvdA15 LYS 90 HD3 0.11 -0.02 0.08 -0.04 1.68 1.81 1vvdA15 LYS 90 HE2 0.18 0.05 0.04 -0.04 2.99 3.21 1vvdA15 LYS 90 HE3 0.19 0.00 0.00 -0.04 2.99 3.14 1vvdA15 TYR 91 H 0.01 0.99 0.04 -0.55 8.29 8.77 1vvdA15 TYR 91 HA -0.01 -0.08 0.34 -0.75 4.56 4.04 1vvdA15 TYR 91 HB2 0.04 -0.04 -0.57 -0.04 3.06 2.44 1vvdA15 TYR 91 HB3 -0.01 0.06 0.01 -0.04 2.98 3.01 1vvdA15 TYR 91 HD2 -0.02 -0.06 0.01 -0.04 7.15 7.04 1vvdA15 TYR 91 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1vvdA15 GLY 92 H 0.21 0.07 0.07 -0.55 8.43 8.23 1vvdA15 GLY 92 HA2 -0.11 -0.03 0.31 -0.51 4.01 3.67 1vvdA15 GLY 92 HA3 -0.31 0.07 0.37 -0.51 4.01 3.63 1vvdA15 TYR 93 H -0.00 0.11 -0.08 -0.55 8.29 7.77 1vvdA15 TYR 93 HA -0.01 0.25 0.59 -0.75 4.56 4.64 1vvdA15 TYR 93 HB2 -0.03 -0.16 -0.52 -0.04 3.06 2.30 1vvdA15 TYR 93 HB3 -0.03 -0.19 -0.23 -0.04 2.98 2.48 1vvdA15 TYR 93 HD2 -0.00 -0.10 -0.70 -0.04 7.15 6.31 1vvdA15 TYR 93 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.71 1vvdA15 LYS 94 H 0.14 0.85 0.25 -0.55 8.42 9.11 1vvdA15 LYS 94 HA 0.03 0.17 0.90 -0.75 4.32 4.66 1vvdA15 LYS 94 HB2 0.04 -0.01 -0.08 -0.04 1.87 1.78 1vvdA15 LYS 94 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 1vvdA15 LYS 94 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1vvdA15 LYS 94 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 1vvdA15 LYS 94 HD2 0.01 0.01 -0.09 -0.04 1.69 1.57 1vvdA15 LYS 94 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1vvdA15 LYS 94 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 1vvdA15 LYS 94 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1vvdA15 LEU 95 H 0.00 0.21 -0.05 -0.55 8.37 7.98 1vvdA15 LEU 95 HA -0.06 -0.05 -0.18 -0.75 4.35 3.31 1vvdA15 LEU 95 HB2 -0.00 0.00 0.05 -0.04 1.64 1.64 1vvdA15 LEU 95 HB3 -0.03 0.02 -0.19 -0.04 1.64 1.40 1vvdA15 LEU 95 HG -0.03 -0.11 -0.07 -0.04 1.64 1.39 1vvdA15 LEU 95 HD13 0.01 0.06 0.02 -0.04 0.93 0.98 1vvdA15 LEU 95 HD23 -0.06 0.04 -0.26 -0.04 0.89 0.56 1vvdA15 SER 96 H -0.05 0.64 0.19 -0.55 8.46 8.69 1vvdA15 SER 96 HA -0.01 0.05 0.44 -0.75 4.49 4.21 1vvdA15 SER 96 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.05 1vvdA15 SER 96 HB3 -0.04 0.27 0.39 -0.04 3.93 4.51 1vvdA15 GLY 97 H -0.01 0.40 0.11 -0.55 8.43 8.38 1vvdA15 GLY 97 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.75 1vvdA15 GLY 97 HA3 -0.03 0.20 0.43 -0.51 4.01 4.10 1vvdA15 SER 98 H -0.02 0.13 -0.12 -0.55 8.46 7.90 1vvdA15 SER 98 HA 0.04 -0.01 0.57 -0.75 4.49 4.34 1vvdA15 SER 98 HB2 0.05 0.12 -0.53 -0.04 3.95 3.55 1vvdA15 SER 98 HB3 0.10 0.09 -0.29 -0.04 3.93 3.79 1vvdA15 SER 99 H 0.05 0.09 0.08 -0.55 8.46 8.14 1vvdA15 SER 99 HA 0.17 0.09 0.52 -0.75 4.49 4.52 1vvdA15 SER 99 HB2 0.04 -0.03 0.24 -0.04 3.95 4.16 1vvdA15 SER 99 HB3 0.03 -0.03 0.20 -0.04 3.93 4.10 1vvdA15 SER 100 H 0.04 0.04 0.09 -0.55 8.46 8.08 1vvdA15 SER 100 HA -0.07 0.14 0.52 -0.75 4.49 4.32 1vvdA15 SER 100 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 1vvdA15 SER 100 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.95 1vvdA15 SER 101 H -0.12 0.70 0.37 -0.55 8.46 8.87 1vvdA15 SER 101 HA 0.15 0.17 0.75 -0.75 4.49 4.81 1vvdA15 SER 101 HB2 0.29 -0.02 0.02 -0.04 3.95 4.19 1vvdA15 SER 101 HB3 0.40 -0.02 -0.32 -0.04 3.93 3.95 1vvdA15 THR 102 H 0.26 1.08 0.25 -0.55 8.28 9.32 1vvdA15 THR 102 HA 0.48 0.20 0.79 -0.75 4.39 5.10 1vvdA15 THR 102 HB -0.01 -0.03 -0.13 -0.04 4.32 4.11 1vvdA15 THR 102 HG23 -0.01 0.03 -0.53 -0.04 1.22 0.67 1vvdA15 CYS 103 H -0.35 0.75 0.20 -0.55 8.50 8.55 1vvdA15 CYS 103 HA -1.35 0.30 0.69 -0.75 4.58 3.47 1vvdA15 CYS 103 HB2 -2.97 -0.03 0.14 -0.04 2.97 0.07 1vvdA15 CYS 103 HB3 -0.82 0.15 0.20 -0.04 2.97 2.47 1vvdA15 SER 104 H -0.25 0.13 0.18 -0.55 8.46 7.98 1vvdA15 SER 104 HA -0.14 0.21 0.15 -0.75 4.49 3.96 1vvdA15 SER 104 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.89 1vvdA15 SER 104 HB3 -0.04 -0.07 -0.08 -0.04 3.93 3.69 1vvdA15 PRO 105 HA 0.07 0.15 0.45 -0.51 4.44 4.59 1vvdA15 PRO 105 HB2 0.00 0.01 0.17 -0.04 2.28 2.42 1vvdA15 PRO 105 HB3 0.11 0.00 0.04 -0.04 2.02 2.13 1vvdA15 PRO 105 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 1vvdA15 PRO 105 HG3 0.28 0.04 0.09 -0.04 2.03 2.40 1vvdA15 PRO 105 HD2 0.06 0.07 0.10 -0.04 3.68 3.87 1vvdA15 PRO 105 HD3 0.21 0.26 0.21 -0.04 3.65 4.29 1vvdA15 GLY 106 H -0.07 0.38 -0.74 -0.55 8.43 7.45 1vvdA15 GLY 106 HA2 -0.04 0.20 0.69 -0.51 4.01 4.35 1vvdA15 GLY 106 HA3 -0.04 -0.03 0.15 -0.51 4.01 3.58 1vvdA15 ASN 107 H -0.10 0.19 -0.05 -0.55 8.53 8.02 1vvdA15 ASN 107 HA -0.13 0.14 -0.20 -0.75 4.76 3.81 1vvdA15 ASN 107 HB2 -0.05 0.15 0.23 -0.04 2.88 3.17 1vvdA15 ASN 107 HB3 -0.05 0.09 0.22 -0.04 2.79 3.02 1vvdA15 ASN 107 HD21 -0.05 0.10 -0.34 -0.04 7.03 6.71 1vvdA15 ASN 107 HD22 -0.06 0.11 -0.07 -0.04 7.74 7.69 1vvdA15 THR 108 H -0.28 0.20 -0.06 -0.55 8.28 7.59 1vvdA15 THR 108 HA -0.08 0.12 0.53 -0.75 4.39 4.21 1vvdA15 THR 108 HB -0.01 -0.16 -0.01 -0.04 4.32 4.10 1vvdA15 THR 108 HG23 0.00 0.04 0.01 -0.04 1.22 1.24 1vvdA15 TRP 109 H 0.13 0.18 -0.02 -0.55 7.97 7.71 1vvdA15 TRP 109 HA -0.02 0.21 0.70 -0.75 4.62 4.76 1vvdA15 TRP 109 HB2 0.03 -0.05 0.04 -0.04 3.23 3.21 1vvdA15 TRP 109 HB3 0.10 0.10 0.00 -0.04 3.23 3.39 1vvdA15 TRP 109 HD1 0.00 0.04 -0.44 -0.04 7.22 6.78 1vvdA15 TRP 109 HE1 -0.31 -0.11 -0.25 -0.04 10.20 9.50 1vvdA15 TRP 109 HE3 -0.02 0.03 -0.52 -0.04 7.59 7.04 1vvdA15 TRP 109 HZ2 -2.42 -0.05 -0.04 -0.04 7.44 4.89 1vvdA15 TRP 109 HZ3 -0.09 0.16 0.22 -0.04 7.13 7.38 1vvdA15 TRP 109 HH2 -0.13 0.07 0.13 -0.04 7.19 7.21 1vvdA15 LYS 110 H 0.07 0.28 0.17 -0.55 8.42 8.38 1vvdA15 LYS 110 HA 0.11 0.01 0.46 -0.75 4.32 4.15 1vvdA15 LYS 110 HB2 0.03 0.03 0.09 -0.04 1.87 1.97 1vvdA15 LYS 110 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1vvdA15 LYS 110 HG2 0.04 -0.08 -0.38 -0.04 1.46 1.00 1vvdA15 LYS 110 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1vvdA15 LYS 110 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1vvdA15 LYS 110 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 1vvdA15 LYS 110 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.82 1vvdA15 LYS 110 HE3 0.00 0.01 -0.11 -0.04 2.99 2.84 1vvdA15 PRO 111 HA 0.06 -0.01 0.32 -0.51 4.44 4.31 1vvdA15 PRO 111 HB2 0.05 0.08 0.00 -0.04 2.28 2.37 1vvdA15 PRO 111 HB3 0.05 -0.01 0.10 -0.04 2.02 2.11 1vvdA15 PRO 111 HG2 0.08 0.10 -0.11 -0.04 2.03 2.06 1vvdA15 PRO 111 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 1vvdA15 PRO 111 HD2 0.12 0.18 0.31 -0.04 3.68 4.25 1vvdA15 PRO 111 HD3 0.07 0.05 0.21 -0.04 3.65 3.94 1vvdA15 GLU 112 H 0.05 0.02 0.09 -0.55 8.60 8.21 1vvdA15 GLU 112 HA 0.06 -0.05 0.38 -0.75 4.29 3.93 1vvdA15 GLU 112 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 1vvdA15 GLU 112 HB3 0.01 0.07 -0.06 -0.04 1.99 1.97 1vvdA15 GLU 112 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1vvdA15 GLU 112 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1vvdA15 LEU 113 H 0.05 -0.04 0.21 -0.55 8.37 8.04 1vvdA15 LEU 113 HA -0.08 0.14 0.42 -0.75 4.35 4.08 1vvdA15 LEU 113 HB2 -0.01 -0.14 0.22 -0.04 1.64 1.67 1vvdA15 LEU 113 HB3 -0.17 -0.03 -0.00 -0.04 1.64 1.39 1vvdA15 LEU 113 HG -0.53 0.16 0.07 -0.04 1.64 1.30 1vvdA15 LEU 113 HD13 0.15 0.00 0.05 -0.04 0.93 1.09 1vvdA15 LEU 113 HD23 -0.02 -0.12 0.10 -0.04 0.89 0.81 1vvdA15 PRO 114 HA -0.10 -0.07 0.12 -0.51 4.44 3.88 1vvdA15 PRO 114 HB2 -0.15 -0.17 -0.26 -0.04 2.28 1.65 1vvdA15 PRO 114 HB3 -0.04 -0.07 -0.26 -0.04 2.02 1.61 1vvdA15 PRO 114 HG2 -0.94 -0.10 -0.02 -0.04 2.03 0.93 1vvdA15 PRO 114 HG3 0.05 0.27 0.23 -0.04 2.03 2.53 1vvdA15 PRO 114 HD2 -1.18 0.03 0.19 -0.04 3.68 2.68 1vvdA15 PRO 114 HD3 -0.04 0.37 0.24 -0.04 3.65 4.19 1vvdA15 LYS 115 H -0.10 0.16 -0.41 -0.55 8.42 7.52 1vvdA15 LYS 115 HA -0.15 0.04 0.85 -0.75 4.32 4.30 1vvdA15 LYS 115 HB2 -0.08 0.15 0.02 -0.04 1.87 1.91 1vvdA15 LYS 115 HB3 -0.07 -0.02 0.31 -0.04 1.79 1.98 1vvdA15 LYS 115 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 1vvdA15 LYS 115 HG3 -0.10 -0.04 -0.02 -0.04 1.46 1.27 1vvdA15 LYS 115 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.57 1vvdA15 LYS 115 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 1vvdA15 LYS 115 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 1vvdA15 LYS 115 HE3 -0.04 0.06 0.09 -0.04 2.99 3.05 1vvdA15 CYS 116 H -0.18 0.12 -0.11 -0.55 8.50 7.79 1vvdA15 CYS 116 HA -0.07 -0.12 0.02 -0.75 4.58 3.66 1vvdA15 CYS 116 HB2 -0.19 -0.20 0.01 -0.04 2.97 2.55 1vvdA15 CYS 116 HB3 -0.30 0.37 0.23 -0.04 2.97 3.22 1vvdA15 VAL 117 H 0.01 0.15 0.14 -0.55 8.24 7.99 1vvdA15 VAL 117 HA -0.05 0.24 0.91 -0.75 4.13 4.47 1vvdA15 VAL 117 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 1vvdA15 VAL 117 HG13 -0.04 0.06 -0.02 -0.04 0.97 0.92 1vvdA15 VAL 117 HG23 0.00 0.00 0.24 -0.04 0.95 1.15 1vvdA15 ARG 118 H 0.10 0.19 0.09 -0.55 8.46 8.29 1vvdA15 ARG 118 HA 0.16 0.23 0.83 -0.75 4.34 4.80 1vvdA15 ARG 118 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 1vvdA15 ARG 118 HB3 0.39 0.17 -0.08 -0.04 1.80 2.24 1vvdA15 ARG 118 HG2 0.16 -0.01 0.06 -0.04 1.67 1.84 1vvdA15 ARG 118 HG3 0.08 -0.02 0.10 -0.04 1.67 1.79 1vvdA15 ARG 118 HD2 0.07 0.00 0.03 -0.04 3.22 3.27 1vvdA15 ARG 118 HD3 0.16 0.04 0.01 -0.04 3.22 3.39