============================================================================= 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 -7.420 2.259 19.657 -99.200 -91.000 TYR 17 0.840 -3.636 13.033 20.917 -99.200 -91.000 PHE 20 1.000 -13.915 12.243 12.065 -99.200 -91.000 TYR 21 0.840 -8.280 7.591 12.829 -99.200 -91.000 TYR 29 0.840 -3.750 -1.169 16.262 -99.200 -91.000 TYR 35 0.840 4.988 -7.900 24.560 -99.200 -91.000 TRP 50 1.040 -9.983 0.560 12.145 -99.200 -91.000 TRP6 50 1.020 -8.470 2.411 12.011 -99.200 -91.000 HIS 63 0.900 26.161 -8.067 20.149 -99.200 -91.000 TYR 70 0.840 34.329 -1.487 13.640 -99.200 -91.000 PHE 75 1.000 27.701 -2.929 19.338 -99.200 -91.000 TYR 79 0.840 22.447 -3.993 18.335 -99.200 -91.000 TYR 81 0.840 10.618 -1.662 15.094 -99.200 -91.000 PHE 87 1.000 27.142 -3.855 9.816 -99.200 -91.000 TYR 91 0.840 42.807 1.695 7.916 -99.200 -91.000 TYR 93 0.840 40.877 -6.251 4.349 -99.200 -91.000 TRP 109 1.040 22.281 -6.964 13.769 -99.200 -91.000 TRP6 109 1.020 21.679 -4.649 13.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA10 VAL 1 HA 0.00 -0.06 0.17 -0.75 4.13 3.49 1vvdA10 VAL 1 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 1vvdA10 VAL 1 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1vvdA10 VAL 1 HG23 -0.02 -0.00 -0.36 -0.04 0.95 0.53 1vvdA10 LYS 2 H 0.02 0.18 0.02 -0.55 8.42 8.08 1vvdA10 LYS 2 HA 0.05 0.09 0.96 -0.75 4.32 4.66 1vvdA10 LYS 2 HB2 0.01 0.08 -0.14 -0.04 1.87 1.77 1vvdA10 LYS 2 HB3 0.04 -0.01 0.16 -0.04 1.79 1.95 1vvdA10 LYS 2 HG2 0.12 0.02 -0.07 -0.04 1.46 1.49 1vvdA10 LYS 2 HG3 0.09 -0.05 0.08 -0.04 1.46 1.54 1vvdA10 LYS 2 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 1vvdA10 LYS 2 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.52 1vvdA10 LYS 2 HE2 -0.16 -0.02 -0.00 -0.04 2.99 2.77 1vvdA10 LYS 2 HE3 -0.07 0.06 -0.03 -0.04 2.99 2.91 1vvdA10 CYS 3 H 0.05 0.14 0.24 -0.55 8.50 8.38 1vvdA10 CYS 3 HA 0.10 0.13 0.44 -0.75 4.58 4.49 1vvdA10 CYS 3 HB2 -0.20 -0.04 0.10 -0.04 2.97 2.78 1vvdA10 CYS 3 HB3 -0.02 -0.13 -0.18 -0.04 2.97 2.60 1vvdA10 GLN 4 H 0.45 0.22 0.12 -0.55 8.47 8.71 1vvdA10 GLN 4 HA 0.25 0.09 0.90 -0.75 4.36 4.84 1vvdA10 GLN 4 HB2 0.21 -0.03 0.03 -0.04 2.15 2.31 1vvdA10 GLN 4 HB3 0.16 -0.00 0.20 -0.04 2.02 2.34 1vvdA10 GLN 4 HG2 0.18 0.07 0.05 -0.04 2.40 2.66 1vvdA10 GLN 4 HG3 0.17 0.04 -0.50 -0.04 2.39 2.06 1vvdA10 GLN 4 HE21 0.11 -0.04 -0.09 -0.04 6.97 6.91 1vvdA10 GLN 4 HE22 0.07 -0.03 -0.02 -0.04 7.69 7.67 1vvdA10 SER 5 H 0.17 0.32 0.11 -0.55 8.46 8.51 1vvdA10 SER 5 HA 0.29 -0.03 0.20 -0.75 4.49 4.20 1vvdA10 SER 5 HB2 0.13 -0.02 0.17 -0.04 3.95 4.19 1vvdA10 SER 5 HB3 0.23 0.07 -0.05 -0.04 3.93 4.15 1vvdA10 PRO 6 HA -0.93 0.06 0.41 -0.51 4.44 3.47 1vvdA10 PRO 6 HB2 -0.51 0.19 -0.07 -0.04 2.28 1.84 1vvdA10 PRO 6 HB3 -2.23 -0.08 0.01 -0.04 2.02 -0.32 1vvdA10 PRO 6 HG2 -0.34 0.03 -0.12 -0.04 2.03 1.55 1vvdA10 PRO 6 HG3 -0.62 -0.04 -0.12 -0.04 2.03 1.20 1vvdA10 PRO 6 HD2 0.19 0.01 0.02 -0.04 3.68 3.87 1vvdA10 PRO 6 HD3 -0.43 0.11 -0.04 -0.04 3.65 3.25 1vvdA10 PRO 7 HA -0.25 0.06 0.43 -0.51 4.44 4.18 1vvdA10 PRO 7 HB2 -0.12 0.09 0.08 -0.04 2.28 2.28 1vvdA10 PRO 7 HB3 -0.10 -0.01 0.11 -0.04 2.02 1.99 1vvdA10 PRO 7 HG2 -0.11 0.10 0.01 -0.04 2.03 1.99 1vvdA10 PRO 7 HG3 -0.05 0.01 0.07 -0.04 2.03 2.02 1vvdA10 PRO 7 HD2 -0.39 0.05 0.16 -0.04 3.68 3.46 1vvdA10 PRO 7 HD3 -0.24 0.13 0.18 -0.04 3.65 3.68 1vvdA10 SER 8 H -0.12 0.02 0.13 -0.55 8.46 7.93 1vvdA10 SER 8 HA -0.21 0.07 0.39 -0.75 4.49 3.99 1vvdA10 SER 8 HB2 -0.09 0.07 0.14 -0.04 3.95 4.03 1vvdA10 SER 8 HB3 -0.06 -0.03 0.15 -0.04 3.93 3.95 1vvdA10 ILE 9 H -0.21 0.58 0.24 -0.55 8.25 8.31 1vvdA10 ILE 9 HA -0.11 0.17 0.73 -0.75 4.18 4.22 1vvdA10 ILE 9 HB -0.05 -0.12 0.09 -0.04 1.89 1.76 1vvdA10 ILE 9 HG12 -1.13 0.05 -0.25 -0.04 1.49 0.12 1vvdA10 ILE 9 HG13 -0.33 0.13 -0.16 -0.04 1.21 0.82 1vvdA10 ILE 9 HG23 -0.14 0.05 -0.13 -0.04 0.93 0.66 1vvdA10 ILE 9 HD13 -0.00 0.05 -0.24 -0.04 0.88 0.65 1vvdA10 SER 10 H -0.02 0.17 0.10 -0.55 8.46 8.17 1vvdA10 SER 10 HA 0.00 -0.00 0.37 -0.75 4.49 4.11 1vvdA10 SER 10 HB2 0.02 -0.08 0.21 -0.04 3.95 4.06 1vvdA10 SER 10 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 1vvdA10 ASN 11 H -0.00 0.10 0.34 -0.55 8.53 8.42 1vvdA10 ASN 11 HA -0.03 -0.03 0.39 -0.75 4.76 4.34 1vvdA10 ASN 11 HB2 0.15 -0.02 -0.41 -0.04 2.88 2.56 1vvdA10 ASN 11 HB3 0.03 -0.04 0.29 -0.04 2.79 3.04 1vvdA10 ASN 11 HD21 0.11 0.01 -0.01 -0.04 7.03 7.10 1vvdA10 ASN 11 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1vvdA10 GLY 12 H -0.06 0.41 -0.21 -0.55 8.43 8.03 1vvdA10 GLY 12 HA2 -0.04 -0.08 0.68 -0.51 4.01 4.06 1vvdA10 GLY 12 HA3 -0.04 0.10 0.27 -0.51 4.01 3.84 1vvdA10 ARG 13 H -0.06 0.27 -0.00 -0.55 8.46 8.11 1vvdA10 ARG 13 HA -0.09 0.14 0.76 -0.75 4.34 4.39 1vvdA10 ARG 13 HB2 -0.07 -0.01 -0.03 -0.04 1.90 1.76 1vvdA10 ARG 13 HB3 -0.09 -0.01 0.01 -0.04 1.80 1.67 1vvdA10 ARG 13 HG2 -0.09 0.02 -0.02 -0.04 1.67 1.53 1vvdA10 ARG 13 HG3 -0.09 0.03 0.07 -0.04 1.67 1.64 1vvdA10 ARG 13 HD2 -0.07 0.04 -0.35 -0.04 3.22 2.80 1vvdA10 ARG 13 HD3 -0.06 -0.01 -0.14 -0.04 3.22 2.97 1vvdA10 HIS 14 H -0.19 0.21 0.06 -0.55 8.41 7.95 1vvdA10 HIS 14 HA 0.12 0.07 0.65 -0.75 4.63 4.72 1vvdA10 HIS 14 HB2 0.21 -0.02 -0.15 -0.04 3.26 3.27 1vvdA10 HIS 14 HB3 -0.51 0.12 -0.48 -0.04 3.20 2.28 1vvdA10 HIS 14 HD2 -0.17 -0.16 -0.19 -0.04 6.97 6.40 1vvdA10 HIS 14 HE1 -0.03 -0.18 -0.07 -0.04 7.75 7.42 1vvdA10 ASN 15 H 0.10 0.45 0.02 -0.55 8.53 8.55 1vvdA10 ASN 15 HA -0.09 0.12 0.95 -0.75 4.76 4.99 1vvdA10 ASN 15 HB2 0.06 0.10 0.12 -0.04 2.88 3.12 1vvdA10 ASN 15 HB3 0.12 -0.01 0.01 -0.04 2.79 2.86 1vvdA10 ASN 15 HD21 0.06 0.02 -0.03 -0.04 7.03 7.03 1vvdA10 ASN 15 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.61 1vvdA10 GLY 16 H 0.11 0.08 0.14 -0.55 8.43 8.22 1vvdA10 GLY 16 HA2 0.26 0.25 0.88 -0.51 4.01 4.89 1vvdA10 GLY 16 HA3 0.43 0.03 0.18 -0.51 4.01 4.14 1vvdA10 TYR 17 H 0.16 -0.08 0.11 -0.55 8.29 7.93 1vvdA10 TYR 17 HA -0.02 -0.00 0.35 -0.75 4.56 4.13 1vvdA10 TYR 17 HB2 0.03 0.02 -0.67 -0.04 3.06 2.39 1vvdA10 TYR 17 HB3 -0.00 0.04 0.29 -0.04 2.98 3.26 1vvdA10 TYR 17 HD2 -0.00 -0.03 -0.02 -0.04 7.15 7.06 1vvdA10 TYR 17 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1vvdA10 GLU 18 H -0.06 0.11 -0.01 -0.55 8.60 8.10 1vvdA10 GLU 18 HA -0.13 0.07 0.36 -0.75 4.29 3.84 1vvdA10 GLU 18 HB2 -0.55 -0.17 0.14 -0.04 2.09 1.47 1vvdA10 GLU 18 HB3 -0.22 0.38 -0.07 -0.04 1.99 2.04 1vvdA10 GLU 18 HG2 -0.87 0.13 -0.30 -0.04 2.34 1.26 1vvdA10 GLU 18 HG3 -0.17 -0.27 -0.73 -0.04 2.34 1.14 1vvdA10 ASP 19 H -0.32 0.10 0.15 -0.55 8.40 7.78 1vvdA10 ASP 19 HA -0.02 0.16 0.89 -0.75 4.63 4.91 1vvdA10 ASP 19 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.56 1vvdA10 ASP 19 HB3 0.14 0.03 0.03 -0.04 2.70 2.86 1vvdA10 PHE 20 H -0.27 0.02 0.21 -0.55 8.34 7.75 1vvdA10 PHE 20 HA 0.04 0.32 1.09 -0.75 4.62 5.33 1vvdA10 PHE 20 HB2 0.02 0.04 0.06 -0.04 3.15 3.23 1vvdA10 PHE 20 HB3 -0.00 -0.03 0.01 -0.04 3.06 3.00 1vvdA10 PHE 20 HD2 -0.01 -0.04 -0.16 -0.04 7.28 7.03 1vvdA10 PHE 20 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1vvdA10 PHE 20 HZ 0.00 0.03 0.01 -0.04 7.32 7.31 1vvdA10 TYR 21 H 0.27 1.05 0.02 -0.55 8.29 9.08 1vvdA10 TYR 21 HA -0.07 0.23 0.76 -0.75 4.56 4.73 1vvdA10 TYR 21 HB2 0.27 0.00 -0.49 -0.04 3.06 2.80 1vvdA10 TYR 21 HB3 -0.12 -0.05 -0.29 -0.04 2.98 2.47 1vvdA10 TYR 21 HD2 0.35 0.05 -0.28 -0.04 7.15 7.23 1vvdA10 TYR 21 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.77 1vvdA10 THR 22 H 0.24 0.26 0.13 -0.55 8.28 8.36 1vvdA10 THR 22 HA 0.07 -0.13 0.51 -0.75 4.39 4.09 1vvdA10 THR 22 HB 0.16 0.26 -0.13 -0.04 4.32 4.57 1vvdA10 THR 22 HG23 0.04 0.02 0.07 -0.04 1.22 1.31 1vvdA10 ASP 23 H 0.03 0.35 0.39 -0.55 8.40 8.62 1vvdA10 ASP 23 HA -0.18 0.05 0.62 -0.75 4.63 4.36 1vvdA10 ASP 23 HB2 -0.08 -0.12 -0.06 -0.04 2.71 2.41 1vvdA10 ASP 23 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 1vvdA10 GLY 24 H -0.15 0.33 0.44 -0.55 8.43 8.51 1vvdA10 GLY 24 HA2 -0.08 0.00 0.34 -0.51 4.01 3.77 1vvdA10 GLY 24 HA3 -0.04 0.04 0.55 -0.51 4.01 4.05 1vvdA10 SER 25 H -0.22 0.18 -0.25 -0.55 8.46 7.63 1vvdA10 SER 25 HA -0.08 0.18 0.69 -0.75 4.49 4.52 1vvdA10 SER 25 HB2 -0.37 -0.12 -0.12 -0.04 3.95 3.29 1vvdA10 SER 25 HB3 -0.77 -0.03 -0.01 -0.04 3.93 3.07 1vvdA10 VAL 26 H -0.29 0.23 0.14 -0.55 8.24 7.78 1vvdA10 VAL 26 HA 0.09 0.15 0.42 -0.75 4.13 4.03 1vvdA10 VAL 26 HB -0.04 -0.11 -0.05 -0.04 2.12 1.88 1vvdA10 VAL 26 HG13 -0.03 -0.09 -0.15 -0.04 0.97 0.66 1vvdA10 VAL 26 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1vvdA10 VAL 27 H -0.03 0.28 -0.09 -0.55 8.24 7.85 1vvdA10 VAL 27 HA 0.01 0.25 0.83 -0.75 4.13 4.47 1vvdA10 VAL 27 HB -0.43 -0.08 -0.03 -0.04 2.12 1.55 1vvdA10 VAL 27 HG13 0.17 0.04 -0.40 -0.04 0.97 0.75 1vvdA10 VAL 27 HG23 -0.21 0.07 -0.43 -0.04 0.95 0.34 1vvdA10 THR 28 H 0.03 0.28 0.07 -0.55 8.28 8.12 1vvdA10 THR 28 HA -0.02 -0.02 0.28 -0.75 4.39 3.88 1vvdA10 THR 28 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 1vvdA10 THR 28 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1vvdA10 TYR 29 H 0.02 0.07 0.25 -0.55 8.29 8.08 1vvdA10 TYR 29 HA 0.01 -0.02 0.51 -0.75 4.56 4.31 1vvdA10 TYR 29 HB2 -0.02 -0.13 0.09 -0.04 3.06 2.97 1vvdA10 TYR 29 HB3 -0.01 0.09 -0.14 -0.04 2.98 2.88 1vvdA10 TYR 29 HD2 -0.02 -0.05 -0.10 -0.04 7.15 6.95 1vvdA10 TYR 29 HE2 -0.23 -0.04 -0.11 -0.04 6.85 6.43 1vvdA10 SER 30 H 0.05 0.49 -0.17 -0.55 8.46 8.29 1vvdA10 SER 30 HA 0.03 0.17 0.68 -0.75 4.49 4.61 1vvdA10 SER 30 HB2 -0.02 -0.16 -0.09 -0.04 3.95 3.64 1vvdA10 SER 30 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 1vvdA10 CYS 31 H 0.01 0.19 0.13 -0.55 8.50 8.27 1vvdA10 CYS 31 HA 0.01 0.21 1.03 -0.75 4.58 5.08 1vvdA10 CYS 31 HB2 0.05 0.02 -0.08 -0.04 2.97 2.92 1vvdA10 CYS 31 HB3 0.16 0.04 0.00 -0.04 2.97 3.14 1vvdA10 ASN 32 H -0.09 0.46 0.26 -0.55 8.53 8.61 1vvdA10 ASN 32 HA -0.14 -0.03 0.32 -0.75 4.76 4.16 1vvdA10 ASN 32 HB2 -0.90 0.02 0.05 -0.04 2.88 2.01 1vvdA10 ASN 32 HB3 -0.42 0.01 -0.02 -0.04 2.79 2.31 1vvdA10 ASN 32 HD21 -0.46 -0.00 0.03 -0.04 7.03 6.55 1vvdA10 ASN 32 HD22 -0.18 -0.07 0.05 -0.04 7.74 7.50 1vvdA10 SER 33 H -0.11 0.09 0.13 -0.55 8.46 8.02 1vvdA10 SER 33 HA -0.03 0.06 0.49 -0.75 4.49 4.25 1vvdA10 SER 33 HB2 -0.06 -0.04 0.22 -0.04 3.95 4.03 1vvdA10 SER 33 HB3 -0.04 0.03 0.18 -0.04 3.93 4.05 1vvdA10 GLY 34 H 0.01 0.20 0.33 -0.55 8.43 8.42 1vvdA10 GLY 34 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 1vvdA10 GLY 34 HA3 0.04 0.18 0.86 -0.51 4.01 4.58 1vvdA10 TYR 35 H 0.12 0.22 0.14 -0.55 8.29 8.22 1vvdA10 TYR 35 HA -0.04 0.24 0.88 -0.75 4.56 4.89 1vvdA10 TYR 35 HB2 -0.04 0.10 -0.02 -0.04 3.06 3.06 1vvdA10 TYR 35 HB3 -0.05 -0.06 -0.10 -0.04 2.98 2.73 1vvdA10 TYR 35 HD2 -0.03 0.09 -0.29 -0.04 7.15 6.88 1vvdA10 TYR 35 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1vvdA10 SER 36 H -0.15 1.06 0.15 -0.55 8.46 8.98 1vvdA10 SER 36 HA -0.18 0.15 0.81 -0.75 4.49 4.52 1vvdA10 SER 36 HB2 -0.18 0.08 -0.12 -0.04 3.95 3.68 1vvdA10 SER 36 HB3 -0.10 -0.09 -0.06 -0.04 3.93 3.64 1vvdA10 LEU 37 H -0.43 0.15 0.12 -0.55 8.37 7.66 1vvdA10 LEU 37 HA -0.09 0.40 0.79 -0.75 4.35 4.69 1vvdA10 LEU 37 HB2 -0.09 0.01 -0.02 -0.04 1.64 1.50 1vvdA10 LEU 37 HB3 -0.24 -0.04 0.18 -0.04 1.64 1.50 1vvdA10 LEU 37 HG -0.02 0.02 -0.24 -0.04 1.64 1.35 1vvdA10 LEU 37 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 1vvdA10 LEU 37 HD23 -0.00 -0.04 -0.11 -0.04 0.89 0.70 1vvdA10 ILE 38 H -0.06 0.75 0.42 -0.55 8.25 8.81 1vvdA10 ILE 38 HA 0.05 0.20 0.91 -0.75 4.18 4.58 1vvdA10 ILE 38 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 1vvdA10 ILE 38 HG12 -0.06 0.21 0.13 -0.04 1.49 1.73 1vvdA10 ILE 38 HG13 -0.04 -0.01 -0.05 -0.04 1.21 1.07 1vvdA10 ILE 38 HG23 0.05 0.01 0.06 -0.04 0.93 1.01 1vvdA10 ILE 38 HD13 -0.10 0.05 -0.48 -0.04 0.88 0.30 1vvdA10 GLY 39 H 0.08 0.29 0.24 -0.55 8.43 8.48 1vvdA10 GLY 39 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1vvdA10 GLY 39 HA3 0.01 0.12 0.74 -0.51 4.01 4.37 1vvdA10 ASN 40 H -0.00 0.26 -0.07 -0.55 8.53 8.17 1vvdA10 ASN 40 HA 0.02 0.17 0.71 -0.75 4.76 4.91 1vvdA10 ASN 40 HB2 -0.01 0.03 0.09 -0.04 2.88 2.96 1vvdA10 ASN 40 HB3 -0.01 0.11 0.18 -0.04 2.79 3.04 1vvdA10 ASN 40 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1vvdA10 ASN 40 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1vvdA10 SER 41 H 0.04 0.21 -0.67 -0.55 8.46 7.50 1vvdA10 SER 41 HA 0.02 -0.02 0.19 -0.75 4.49 3.92 1vvdA10 SER 41 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 1vvdA10 SER 41 HB3 0.07 0.01 0.02 -0.04 3.93 3.98 1vvdA10 GLY 42 H -0.06 -0.06 -0.41 -0.55 8.43 7.36 1vvdA10 GLY 42 HA2 -0.10 -0.05 -0.44 -0.51 4.01 2.92 1vvdA10 GLY 42 HA3 -0.04 0.21 0.60 -0.51 4.01 4.27 1vvdA10 VAL 43 H -0.36 0.62 0.27 -0.55 8.24 8.23 1vvdA10 VAL 43 HA -0.13 0.37 0.39 -0.75 4.13 4.01 1vvdA10 VAL 43 HB 0.22 -0.10 -0.08 -0.04 2.12 2.12 1vvdA10 VAL 43 HG13 0.02 0.05 -0.17 -0.04 0.97 0.82 1vvdA10 VAL 43 HG23 -1.26 0.04 0.13 -0.04 0.95 -0.18 1vvdA10 LEU 44 H 0.17 0.22 0.12 -0.55 8.37 8.34 1vvdA10 LEU 44 HA -0.03 0.48 0.95 -0.75 4.35 5.00 1vvdA10 LEU 44 HB2 -0.02 0.14 -0.11 -0.04 1.64 1.61 1vvdA10 LEU 44 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1vvdA10 LEU 44 HG -0.11 -0.08 -0.33 -0.04 1.64 1.08 1vvdA10 LEU 44 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 1vvdA10 LEU 44 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.74 1vvdA10 CYS 45 H -0.58 0.26 -0.18 -0.55 8.50 7.44 1vvdA10 CYS 45 HA -0.79 0.17 0.41 -0.75 4.58 3.62 1vvdA10 CYS 45 HB2 -3.80 0.03 -0.15 -0.04 2.97 -0.98 1vvdA10 CYS 45 HB3 -1.05 -0.04 -0.16 -0.04 2.97 1.68 1vvdA10 SER 46 H -0.28 0.67 0.23 -0.55 8.46 8.53 1vvdA10 SER 46 HA -0.16 -0.15 1.04 -0.75 4.49 4.47 1vvdA10 SER 46 HB2 -0.12 0.06 -0.11 -0.04 3.95 3.75 1vvdA10 SER 46 HB3 -0.10 0.08 0.22 -0.04 3.93 4.09 1vvdA10 GLY 47 H -0.16 0.18 0.09 -0.55 8.43 7.99 1vvdA10 GLY 47 HA2 -0.07 0.05 0.26 -0.51 4.01 3.75 1vvdA10 GLY 47 HA3 -0.07 0.25 0.89 -0.51 4.01 4.57 1vvdA10 GLY 48 H -0.14 0.30 0.09 -0.55 8.43 8.14 1vvdA10 GLY 48 HA2 -0.08 -0.07 0.20 -0.51 4.01 3.55 1vvdA10 GLY 48 HA3 -0.03 0.08 0.28 -0.51 4.01 3.82 1vvdA10 GLU 49 H -0.25 -0.05 -0.65 -0.55 8.60 7.11 1vvdA10 GLU 49 HA 0.00 0.13 0.70 -0.75 4.29 4.37 1vvdA10 GLU 49 HB2 -0.06 0.14 -0.32 -0.04 2.09 1.80 1vvdA10 GLU 49 HB3 -0.04 -0.01 -0.13 -0.04 1.99 1.78 1vvdA10 GLU 49 HG2 0.00 0.16 -0.09 -0.04 2.34 2.37 1vvdA10 GLU 49 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.21 1vvdA10 TRP 50 H 0.24 0.18 0.04 -0.55 7.97 7.88 1vvdA10 TRP 50 HA -0.03 0.01 0.39 -0.75 4.62 4.23 1vvdA10 TRP 50 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 1vvdA10 TRP 50 HB3 -0.02 0.03 -0.09 -0.04 3.23 3.12 1vvdA10 TRP 50 HD1 0.02 0.03 -0.05 -0.04 7.22 7.18 1vvdA10 TRP 50 HE1 0.07 0.10 -0.11 -0.04 10.20 10.22 1vvdA10 TRP 50 HE3 -0.14 -0.04 -0.23 -0.04 7.59 7.15 1vvdA10 TRP 50 HZ2 0.34 0.13 -0.37 -0.04 7.44 7.50 1vvdA10 TRP 50 HZ3 -0.31 -0.03 -0.50 -0.04 7.13 6.24 1vvdA10 TRP 50 HH2 -0.97 0.05 -0.39 -0.04 7.19 5.83 1vvdA10 SER 51 H 0.11 0.32 0.09 -0.55 8.46 8.43 1vvdA10 SER 51 HA 0.08 0.16 0.82 -0.75 4.49 4.79 1vvdA10 SER 51 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 1vvdA10 SER 51 HB3 0.02 -0.04 0.08 -0.04 3.93 3.94 1vvdA10 ASP 52 H 0.03 0.11 0.13 -0.55 8.40 8.13 1vvdA10 ASP 52 HA 0.01 0.02 0.34 -0.75 4.63 4.26 1vvdA10 ASP 52 HB2 0.00 -0.07 -0.34 -0.04 2.71 2.27 1vvdA10 ASP 52 HB3 -0.00 0.12 0.25 -0.04 2.70 3.03 1vvdA10 PRO 53 HA -0.14 0.09 0.57 -0.51 4.44 4.45 1vvdA10 PRO 53 HB2 0.15 0.14 -0.04 -0.04 2.28 2.49 1vvdA10 PRO 53 HB3 0.09 -0.01 -0.06 -0.04 2.02 2.01 1vvdA10 PRO 53 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 1vvdA10 PRO 53 HG3 0.08 0.04 -0.03 -0.04 2.03 2.08 1vvdA10 PRO 53 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 1vvdA10 PRO 53 HD3 0.04 -0.08 0.10 -0.04 3.65 3.67 1vvdA10 PRO 54 HA 0.02 0.13 0.69 -0.51 4.44 4.77 1vvdA10 PRO 54 HB2 0.03 0.02 -0.12 -0.04 2.28 2.17 1vvdA10 PRO 54 HB3 0.00 -0.21 -0.18 -0.04 2.02 1.59 1vvdA10 PRO 54 HG2 0.11 0.08 -0.05 -0.04 2.03 2.13 1vvdA10 PRO 54 HG3 -0.05 -0.16 -0.01 -0.04 2.03 1.76 1vvdA10 PRO 54 HD2 -0.26 0.10 0.18 -0.04 3.68 3.66 1vvdA10 PRO 54 HD3 -0.20 0.21 0.11 -0.04 3.65 3.73 1vvdA10 THR 55 H 0.01 0.65 0.46 -0.55 8.28 8.85 1vvdA10 THR 55 HA 0.04 0.17 0.91 -0.75 4.39 4.75 1vvdA10 THR 55 HB -0.02 -0.02 -0.04 -0.04 4.32 4.19 1vvdA10 THR 55 HG23 0.01 0.04 -0.18 -0.04 1.22 1.04 1vvdA10 CYS 56 H 0.02 0.18 0.06 -0.55 8.50 8.20 1vvdA10 CYS 56 HA -0.01 0.32 0.78 -0.75 4.58 4.92 1vvdA10 CYS 56 HB2 0.12 0.30 0.18 -0.04 2.97 3.53 1vvdA10 CYS 56 HB3 0.26 -0.08 0.11 -0.04 2.97 3.21 1vvdA10 GLN 57 H -0.15 0.58 0.06 -0.55 8.47 8.41 1vvdA10 GLN 57 HA -0.47 0.23 0.82 -0.75 4.36 4.19 1vvdA10 GLN 57 HB2 -0.16 -0.08 0.07 -0.04 2.15 1.93 1vvdA10 GLN 57 HB3 -0.16 0.06 0.07 -0.04 2.02 1.94 1vvdA10 GLN 57 HG2 -0.09 -0.11 -0.40 -0.04 2.40 1.75 1vvdA10 GLN 57 HG3 -0.10 0.10 -0.10 -0.04 2.39 2.25 1vvdA10 GLN 57 HE21 -0.08 0.01 -0.05 -0.04 6.97 6.81 1vvdA10 GLN 57 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.59 1vvdA10 ILE 58 H -0.22 0.21 0.05 -0.55 8.25 7.74 1vvdA10 ILE 58 HA -0.16 0.15 0.87 -0.75 4.18 4.29 1vvdA10 ILE 58 HB -0.11 -0.01 0.19 -0.04 1.89 1.92 1vvdA10 ILE 58 HG12 -0.19 0.06 -0.07 -0.04 1.49 1.24 1vvdA10 ILE 58 HG13 -0.72 0.03 -0.76 -0.04 1.21 -0.28 1vvdA10 ILE 58 HG23 -0.02 0.03 0.04 -0.04 0.93 0.94 1vvdA10 ILE 58 HD13 -0.20 -0.01 0.05 -0.04 0.88 0.69 1vvdA10 VAL 59 H -0.07 0.16 -0.08 -0.55 8.24 7.70 1vvdA10 VAL 59 HA -0.05 0.15 0.72 -0.75 4.13 4.20 1vvdA10 VAL 59 HB -0.01 0.08 0.14 -0.04 2.12 2.30 1vvdA10 VAL 59 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1vvdA10 VAL 59 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1vvdA10 LYS 60 H -0.03 0.19 -0.28 -0.55 8.42 7.74 1vvdA10 LYS 60 HA 0.00 0.17 0.37 -0.75 4.32 4.11 1vvdA10 LYS 60 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1vvdA10 LYS 60 HB3 0.01 0.07 0.07 -0.04 1.79 1.89 1vvdA10 LYS 60 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 1vvdA10 LYS 60 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 1vvdA10 LYS 60 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.48 1vvdA10 LYS 60 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1vvdA10 LYS 60 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1vvdA10 LYS 60 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1vvdA10 CYS 61 H 0.05 0.13 0.10 -0.55 8.50 8.24 1vvdA10 CYS 61 HA -0.07 0.14 0.92 -0.75 4.58 4.82 1vvdA10 CYS 61 HB2 0.18 -0.22 -0.11 -0.04 2.97 2.78 1vvdA10 CYS 61 HB3 0.20 0.02 -0.10 -0.04 2.97 3.04 1vvdA10 PRO 62 HA 0.10 0.14 0.57 -0.51 4.44 4.74 1vvdA10 PRO 62 HB2 0.22 0.07 0.07 -0.04 2.28 2.59 1vvdA10 PRO 62 HB3 0.09 0.07 0.02 -0.04 2.02 2.16 1vvdA10 PRO 62 HG2 0.26 -0.04 -0.03 -0.04 2.03 2.18 1vvdA10 PRO 62 HG3 0.03 0.18 -0.20 -0.04 2.03 2.00 1vvdA10 PRO 62 HD2 -0.22 0.15 0.06 -0.04 3.68 3.63 1vvdA10 PRO 62 HD3 -0.13 0.06 -0.00 -0.04 3.65 3.54 1vvdA10 HIS 63 H 0.57 0.12 -0.02 -0.55 8.41 8.54 1vvdA10 HIS 63 HA 0.53 0.12 0.34 -0.75 4.63 4.87 1vvdA10 HIS 63 HB2 0.24 -0.08 -0.63 -0.04 3.26 2.76 1vvdA10 HIS 63 HB3 0.24 -0.11 -0.08 -0.04 3.20 3.20 1vvdA10 HIS 63 HD2 0.23 -0.10 -0.02 -0.04 6.97 7.03 1vvdA10 HIS 63 HE1 0.12 -0.01 0.23 -0.04 7.75 8.04 1vvdA10 PRO 64 HA -1.08 0.11 0.48 -0.51 4.44 3.44 1vvdA10 PRO 64 HB2 -0.93 0.03 0.19 -0.04 2.28 1.53 1vvdA10 PRO 64 HB3 -3.93 0.05 0.09 -0.04 2.02 -1.82 1vvdA10 PRO 64 HG2 -0.47 -0.03 0.10 -0.04 2.03 1.59 1vvdA10 PRO 64 HG3 -1.65 0.08 0.10 -0.04 2.03 0.51 1vvdA10 PRO 64 HD2 -0.15 0.13 0.10 -0.04 3.68 3.73 1vvdA10 PRO 64 HD3 -0.37 0.11 0.10 -0.04 3.65 3.45 1vvdA10 THR 65 H 0.06 0.49 0.10 -0.55 8.28 8.39 1vvdA10 THR 65 HA 0.11 0.07 0.55 -0.75 4.39 4.36 1vvdA10 THR 65 HB 0.11 -0.05 0.10 -0.04 4.32 4.45 1vvdA10 THR 65 HG23 0.22 0.04 -0.12 -0.04 1.22 1.32 1vvdA10 ILE 66 H 0.09 0.18 0.16 -0.55 8.25 8.13 1vvdA10 ILE 66 HA 0.01 0.12 0.32 -0.75 4.18 3.88 1vvdA10 ILE 66 HB -0.05 0.27 0.02 -0.04 1.89 2.08 1vvdA10 ILE 66 HG12 0.07 -0.31 -0.68 -0.04 1.49 0.54 1vvdA10 ILE 66 HG13 -0.02 0.03 0.03 -0.04 1.21 1.21 1vvdA10 ILE 66 HG23 0.36 0.11 -0.82 -0.04 0.93 0.53 1vvdA10 ILE 66 HD13 0.08 0.03 -0.44 -0.04 0.88 0.51 1vvdA10 SER 67 H -0.01 0.31 0.09 -0.55 8.46 8.30 1vvdA10 SER 67 HA -0.01 0.06 0.48 -0.75 4.49 4.28 1vvdA10 SER 67 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 1vvdA10 SER 67 HB3 -0.05 -0.10 0.18 -0.04 3.93 3.92 1vvdA10 ASN 68 H 0.01 0.27 0.29 -0.55 8.53 8.56 1vvdA10 ASN 68 HA 0.04 0.01 0.37 -0.75 4.76 4.43 1vvdA10 ASN 68 HB2 -0.09 0.18 -0.37 -0.04 2.88 2.55 1vvdA10 ASN 68 HB3 0.01 -0.02 0.26 -0.04 2.79 3.00 1vvdA10 ASN 68 HD21 -0.09 0.06 -0.05 -0.04 7.03 6.90 1vvdA10 ASN 68 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.67 1vvdA10 GLY 69 H 0.14 0.09 -0.56 -0.55 8.43 7.55 1vvdA10 GLY 69 HA2 0.17 0.07 0.59 -0.51 4.01 4.33 1vvdA10 GLY 69 HA3 0.10 -0.07 0.04 -0.51 4.01 3.58 1vvdA10 TYR 70 H 0.45 -0.05 -0.07 -0.55 8.29 8.07 1vvdA10 TYR 70 HA 0.03 0.08 0.22 -0.75 4.56 4.13 1vvdA10 TYR 70 HB2 -0.15 -0.01 0.17 -0.04 3.06 3.02 1vvdA10 TYR 70 HB3 -0.05 -0.09 0.12 -0.04 2.98 2.92 1vvdA10 TYR 70 HD2 -0.11 -0.10 -0.05 -0.04 7.15 6.85 1vvdA10 TYR 70 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.65 1vvdA10 LEU 71 H -0.27 0.11 0.16 -0.55 8.37 7.82 1vvdA10 LEU 71 HA -0.63 0.07 1.11 -0.75 4.35 4.14 1vvdA10 LEU 71 HB2 -0.57 -0.19 0.03 -0.04 1.64 0.86 1vvdA10 LEU 71 HB3 -1.64 0.07 -0.33 -0.04 1.64 -0.31 1vvdA10 LEU 71 HG -0.45 -0.02 -0.07 -0.04 1.64 1.05 1vvdA10 LEU 71 HD13 -0.73 -0.04 0.07 -0.04 0.93 0.20 1vvdA10 LEU 71 HD23 -0.04 -0.05 -0.12 -0.04 0.89 0.64 1vvdA10 SER 72 H -0.32 0.26 0.21 -0.55 8.46 8.07 1vvdA10 SER 72 HA -0.10 0.14 0.62 -0.75 4.49 4.39 1vvdA10 SER 72 HB2 -0.41 0.03 -0.40 -0.04 3.95 3.13 1vvdA10 SER 72 HB3 -0.15 0.00 -0.05 -0.04 3.93 3.69 1vvdA10 SER 73 H -0.16 0.01 0.17 -0.55 8.46 7.93 1vvdA10 SER 73 HA -0.04 0.20 0.77 -0.75 4.49 4.66 1vvdA10 SER 73 HB2 -0.11 -0.10 0.30 -0.04 3.95 4.00 1vvdA10 SER 73 HB3 -0.04 0.12 0.13 -0.04 3.93 4.09 1vvdA10 GLY 74 H -0.04 0.00 0.03 -0.55 8.43 7.88 1vvdA10 GLY 74 HA2 0.07 0.16 0.63 -0.51 4.01 4.35 1vvdA10 GLY 74 HA3 0.06 0.04 0.32 -0.51 4.01 3.92 1vvdA10 PHE 75 H 0.20 0.17 -0.02 -0.55 8.34 8.14 1vvdA10 PHE 75 HA 0.24 0.21 0.80 -0.75 4.62 5.12 1vvdA10 PHE 75 HB2 -0.09 -0.01 -0.09 -0.04 3.15 2.92 1vvdA10 PHE 75 HB3 -0.01 -0.00 -0.03 -0.04 3.06 2.98 1vvdA10 PHE 75 HD2 -0.07 -0.01 -0.32 -0.04 7.28 6.84 1vvdA10 PHE 75 HE2 -0.17 -0.05 -0.18 -0.04 7.38 6.94 1vvdA10 PHE 75 HZ -0.24 0.01 -0.12 -0.04 7.32 6.93 1vvdA10 LYS 76 H -1.21 0.27 0.09 -0.55 8.42 7.02 1vvdA10 LYS 76 HA -0.16 0.09 0.56 -0.75 4.32 4.07 1vvdA10 LYS 76 HB2 -0.27 0.00 -0.57 -0.04 1.87 1.00 1vvdA10 LYS 76 HB3 -0.77 0.06 -0.27 -0.04 1.79 0.78 1vvdA10 LYS 76 HG2 -0.12 -0.12 0.16 -0.04 1.46 1.34 1vvdA10 LYS 76 HG3 -0.08 0.05 -0.00 -0.04 1.46 1.39 1vvdA10 LYS 76 HD2 -0.13 0.02 -0.01 -0.04 1.69 1.53 1vvdA10 LYS 76 HD3 -0.22 -0.02 0.04 -0.04 1.68 1.45 1vvdA10 LYS 76 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.92 1vvdA10 LYS 76 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1vvdA10 ARG 77 H -0.13 0.14 0.11 -0.55 8.46 8.03 1vvdA10 ARG 77 HA 0.19 0.06 0.39 -0.75 4.34 4.22 1vvdA10 ARG 77 HB2 -0.03 -0.04 0.15 -0.04 1.90 1.95 1vvdA10 ARG 77 HB3 0.06 0.04 0.05 -0.04 1.80 1.91 1vvdA10 ARG 77 HG2 0.16 0.03 0.06 -0.04 1.67 1.88 1vvdA10 ARG 77 HG3 0.12 -0.06 0.09 -0.04 1.67 1.78 1vvdA10 ARG 77 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 1vvdA10 ARG 77 HD3 0.03 0.01 0.05 -0.04 3.22 3.26 1vvdA10 SER 78 H -0.29 0.05 -0.21 -0.55 8.46 7.46 1vvdA10 SER 78 HA -0.02 0.23 0.81 -0.75 4.49 4.75 1vvdA10 SER 78 HB2 -0.02 0.07 -0.05 -0.04 3.95 3.92 1vvdA10 SER 78 HB3 -0.07 -0.10 0.05 -0.04 3.93 3.77 1vvdA10 TYR 79 H 0.26 0.12 -0.02 -0.55 8.29 8.10 1vvdA10 TYR 79 HA 0.01 0.15 0.67 -0.75 4.56 4.63 1vvdA10 TYR 79 HB2 -0.18 0.08 0.08 -0.04 3.06 3.00 1vvdA10 TYR 79 HB3 -0.06 -0.04 0.11 -0.04 2.98 2.95 1vvdA10 TYR 79 HD2 0.23 -0.00 -0.11 -0.04 7.15 7.22 1vvdA10 TYR 79 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1vvdA10 SER 80 H 0.06 0.10 -0.02 -0.55 8.46 8.05 1vvdA10 SER 80 HA 0.02 0.37 0.57 -0.75 4.49 4.70 1vvdA10 SER 80 HB2 0.11 -0.06 0.10 -0.04 3.95 4.06 1vvdA10 SER 80 HB3 0.06 0.16 -0.28 -0.04 3.93 3.84 1vvdA10 TYR 81 H 0.36 0.04 0.05 -0.55 8.29 8.18 1vvdA10 TYR 81 HA -0.12 0.33 0.36 -0.75 4.56 4.37 1vvdA10 TYR 81 HB2 -0.06 -0.04 0.09 -0.04 3.06 3.01 1vvdA10 TYR 81 HB3 -0.05 -0.12 0.00 -0.04 2.98 2.78 1vvdA10 TYR 81 HD2 -0.02 -0.07 0.04 -0.04 7.15 7.06 1vvdA10 TYR 81 HE2 -0.00 -0.02 0.06 -0.04 6.85 6.85 1vvdA10 ASN 82 H -0.12 0.05 -0.42 -0.55 8.53 7.49 1vvdA10 ASN 82 HA -0.26 0.09 0.20 -0.75 4.76 4.03 1vvdA10 ASN 82 HB2 -0.16 -0.10 0.12 -0.04 2.88 2.70 1vvdA10 ASN 82 HB3 -0.69 0.23 -0.01 -0.04 2.79 2.28 1vvdA10 ASN 82 HD21 0.00 0.14 -0.17 -0.04 7.03 6.96 1vvdA10 ASN 82 HD22 0.13 0.03 -0.08 -0.04 7.74 7.79 1vvdA10 ASP 83 H 0.00 0.13 0.06 -0.55 8.40 8.05 1vvdA10 ASP 83 HA 0.13 0.04 0.36 -0.75 4.63 4.41 1vvdA10 ASP 83 HB2 0.30 0.06 0.06 -0.04 2.71 3.10 1vvdA10 ASP 83 HB3 0.38 0.11 0.07 -0.04 2.70 3.22 1vvdA10 ASN 84 H 0.09 0.01 -0.03 -0.55 8.53 8.05 1vvdA10 ASN 84 HA 0.24 0.20 0.57 -0.75 4.76 5.02 1vvdA10 ASN 84 HB2 0.07 0.04 -0.14 -0.04 2.88 2.81 1vvdA10 ASN 84 HB3 0.06 -0.03 -0.03 -0.04 2.79 2.74 1vvdA10 ASN 84 HD21 0.03 -0.03 0.04 -0.04 7.03 7.02 1vvdA10 ASN 84 HD22 0.03 0.02 0.04 -0.04 7.74 7.78 1vvdA10 VAL 85 H 0.17 0.85 0.48 -0.55 8.24 9.19 1vvdA10 VAL 85 HA -0.11 0.00 0.92 -0.75 4.13 4.19 1vvdA10 VAL 85 HB -0.60 -0.10 -0.02 -0.04 2.12 1.37 1vvdA10 VAL 85 HG13 -0.28 0.06 -0.06 -0.04 0.97 0.65 1vvdA10 VAL 85 HG23 -1.00 0.00 0.14 -0.04 0.95 0.05 1vvdA10 ASP 86 H -0.13 0.02 0.20 -0.55 8.40 7.93 1vvdA10 ASP 86 HA 0.03 0.13 0.78 -0.75 4.63 4.82 1vvdA10 ASP 86 HB2 -0.04 0.01 0.12 -0.04 2.71 2.75 1vvdA10 ASP 86 HB3 -0.11 -0.19 0.19 -0.04 2.70 2.55 1vvdA10 PHE 87 H 0.24 0.95 0.20 -0.55 8.34 9.18 1vvdA10 PHE 87 HA -0.22 0.02 0.59 -0.75 4.62 4.26 1vvdA10 PHE 87 HB2 -0.10 -0.14 0.12 -0.04 3.15 2.99 1vvdA10 PHE 87 HB3 -0.11 0.15 -0.10 -0.04 3.06 2.96 1vvdA10 PHE 87 HD2 -0.12 0.04 -0.24 -0.04 7.28 6.92 1vvdA10 PHE 87 HE2 -0.25 0.02 -0.16 -0.04 7.38 6.95 1vvdA10 PHE 87 HZ -0.69 -0.13 -0.04 -0.04 7.32 6.43 1vvdA10 LYS 88 H -0.42 0.76 0.46 -0.55 8.42 8.67 1vvdA10 LYS 88 HA -0.12 0.02 0.69 -0.75 4.32 4.15 1vvdA10 LYS 88 HB2 -0.45 -0.15 -0.10 -0.04 1.87 1.13 1vvdA10 LYS 88 HB3 -0.64 0.01 -0.12 -0.04 1.79 1.00 1vvdA10 LYS 88 HG2 -0.13 -0.01 -0.03 -0.04 1.46 1.24 1vvdA10 LYS 88 HG3 -0.16 -0.07 -0.11 -0.04 1.46 1.08 1vvdA10 LYS 88 HD2 -0.06 -0.04 -0.20 -0.04 1.69 1.35 1vvdA10 LYS 88 HD3 -0.06 0.21 -0.23 -0.04 1.68 1.56 1vvdA10 LYS 88 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.91 1vvdA10 LYS 88 HE3 -0.06 -0.05 -0.05 -0.04 2.99 2.78 1vvdA10 CYS 89 H -0.02 0.10 0.03 -0.55 8.50 8.06 1vvdA10 CYS 89 HA 0.09 -0.03 0.35 -0.75 4.58 4.23 1vvdA10 CYS 89 HB2 0.02 -0.04 0.07 -0.04 2.97 2.98 1vvdA10 CYS 89 HB3 0.05 -0.06 -0.11 -0.04 2.97 2.81 1vvdA10 LYS 90 H 0.19 0.56 0.37 -0.55 8.42 8.98 1vvdA10 LYS 90 HA 0.30 -0.03 0.27 -0.75 4.32 4.10 1vvdA10 LYS 90 HB2 0.24 0.24 0.32 -0.04 1.87 2.62 1vvdA10 LYS 90 HB3 0.27 -0.03 0.07 -0.04 1.79 2.06 1vvdA10 LYS 90 HG2 0.19 -0.10 -0.15 -0.04 1.46 1.37 1vvdA10 LYS 90 HG3 0.09 -0.12 0.13 -0.04 1.46 1.53 1vvdA10 LYS 90 HD2 0.14 0.04 -0.01 -0.04 1.69 1.82 1vvdA10 LYS 90 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1vvdA10 LYS 90 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1vvdA10 LYS 90 HE3 0.07 0.02 0.03 -0.04 2.99 3.08 1vvdA10 TYR 91 H 0.40 0.20 -0.15 -0.55 8.29 8.18 1vvdA10 TYR 91 HA 0.03 0.06 0.42 -0.75 4.56 4.32 1vvdA10 TYR 91 HB2 0.06 -0.03 -0.60 -0.04 3.06 2.46 1vvdA10 TYR 91 HB3 -0.02 -0.03 -0.10 -0.04 2.98 2.79 1vvdA10 TYR 91 HD2 -0.01 0.08 0.01 -0.04 7.15 7.19 1vvdA10 TYR 91 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79 1vvdA10 GLY 92 H -0.16 0.14 0.08 -0.55 8.43 7.94 1vvdA10 GLY 92 HA2 -0.13 -0.02 0.34 -0.51 4.01 3.69 1vvdA10 GLY 92 HA3 -0.25 0.03 0.38 -0.51 4.01 3.66 1vvdA10 TYR 93 H -0.01 0.12 -0.09 -0.55 8.29 7.76 1vvdA10 TYR 93 HA 0.01 0.16 0.66 -0.75 4.56 4.65 1vvdA10 TYR 93 HB2 0.03 -0.23 -0.37 -0.04 3.06 2.45 1vvdA10 TYR 93 HB3 0.02 -0.03 -0.30 -0.04 2.98 2.63 1vvdA10 TYR 93 HD2 0.05 -0.18 -0.15 -0.04 7.15 6.83 1vvdA10 TYR 93 HE2 0.04 -0.16 -0.00 -0.04 6.85 6.69 1vvdA10 LYS 94 H 0.17 0.86 0.15 -0.55 8.42 9.04 1vvdA10 LYS 94 HA 0.04 0.11 0.81 -0.75 4.32 4.52 1vvdA10 LYS 94 HB2 0.06 0.08 -0.04 -0.04 1.87 1.93 1vvdA10 LYS 94 HB3 0.03 -0.03 -0.13 -0.04 1.79 1.61 1vvdA10 LYS 94 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1vvdA10 LYS 94 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 1vvdA10 LYS 94 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.52 1vvdA10 LYS 94 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 1vvdA10 LYS 94 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1vvdA10 LYS 94 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1vvdA10 LEU 95 H 0.01 0.16 0.05 -0.55 8.37 8.04 1vvdA10 LEU 95 HA -0.01 0.13 0.02 -0.75 4.35 3.74 1vvdA10 LEU 95 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 1vvdA10 LEU 95 HB3 -0.03 -0.04 -0.18 -0.04 1.64 1.34 1vvdA10 LEU 95 HG 0.03 -0.03 -0.32 -0.04 1.64 1.28 1vvdA10 LEU 95 HD13 0.02 -0.04 0.02 -0.04 0.93 0.88 1vvdA10 LEU 95 HD23 0.05 0.03 -0.32 -0.04 0.89 0.61 1vvdA10 SER 96 H -0.02 1.20 0.41 -0.55 8.46 9.50 1vvdA10 SER 96 HA -0.02 0.03 0.43 -0.75 4.49 4.17 1vvdA10 SER 96 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1vvdA10 SER 96 HB3 -0.02 0.15 0.31 -0.04 3.93 4.32 1vvdA10 GLY 97 H -0.04 0.24 0.16 -0.55 8.43 8.24 1vvdA10 GLY 97 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 1vvdA10 GLY 97 HA3 -0.08 0.26 0.73 -0.51 4.01 4.41 1vvdA10 SER 98 H -0.15 0.18 -0.14 -0.55 8.46 7.81 1vvdA10 SER 98 HA -0.04 0.07 0.73 -0.75 4.49 4.49 1vvdA10 SER 98 HB2 -0.09 0.10 -0.37 -0.04 3.95 3.55 1vvdA10 SER 98 HB3 -0.08 0.03 -0.13 -0.04 3.93 3.70 1vvdA10 SER 99 H -0.01 0.18 0.11 -0.55 8.46 8.19 1vvdA10 SER 99 HA 0.06 0.11 0.46 -0.75 4.49 4.36 1vvdA10 SER 99 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 1vvdA10 SER 99 HB3 0.02 0.11 0.22 -0.04 3.93 4.24 1vvdA10 SER 100 H 0.04 0.08 -0.87 -0.55 8.46 7.17 1vvdA10 SER 100 HA 0.26 0.17 0.67 -0.75 4.49 4.84 1vvdA10 SER 100 HB2 0.05 -0.11 -0.29 -0.04 3.95 3.56 1vvdA10 SER 100 HB3 0.06 0.02 -0.12 -0.04 3.93 3.85 1vvdA10 SER 101 H 0.35 0.57 0.17 -0.55 8.46 8.99 1vvdA10 SER 101 HA 0.14 0.21 0.83 -0.75 4.49 4.91 1vvdA10 SER 101 HB2 0.27 -0.05 -0.10 -0.04 3.95 4.03 1vvdA10 SER 101 HB3 0.37 -0.06 -0.41 -0.04 3.93 3.79 1vvdA10 THR 102 H 0.23 0.87 0.25 -0.55 8.28 9.08 1vvdA10 THR 102 HA 0.47 0.23 0.86 -0.75 4.39 5.19 1vvdA10 THR 102 HB -0.01 -0.01 -0.10 -0.04 4.32 4.16 1vvdA10 THR 102 HG23 0.02 -0.00 -0.50 -0.04 1.22 0.69 1vvdA10 CYS 103 H -0.30 0.73 0.23 -0.55 8.50 8.60 1vvdA10 CYS 103 HA -1.25 0.26 0.63 -0.75 4.58 3.47 1vvdA10 CYS 103 HB2 -1.26 0.12 0.24 -0.04 2.97 2.03 1vvdA10 CYS 103 HB3 -0.53 -0.16 0.14 -0.04 2.97 2.38 1vvdA10 SER 104 H -0.25 0.17 0.18 -0.55 8.46 8.01 1vvdA10 SER 104 HA -0.15 0.13 0.17 -0.75 4.49 3.89 1vvdA10 SER 104 HB2 -0.09 -0.05 0.09 -0.04 3.95 3.86 1vvdA10 SER 104 HB3 -0.07 0.05 -0.11 -0.04 3.93 3.77 1vvdA10 PRO 105 HA 0.04 0.07 0.47 -0.51 4.44 4.51 1vvdA10 PRO 105 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1vvdA10 PRO 105 HB3 0.13 -0.00 0.05 -0.04 2.02 2.16 1vvdA10 PRO 105 HG2 0.05 0.03 0.13 -0.04 2.03 2.19 1vvdA10 PRO 105 HG3 0.20 0.03 0.13 -0.04 2.03 2.35 1vvdA10 PRO 105 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1vvdA10 PRO 105 HD3 0.07 0.26 0.26 -0.04 3.65 4.19 1vvdA10 GLY 106 H -0.04 0.13 0.19 -0.55 8.43 8.16 1vvdA10 GLY 106 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.72 1vvdA10 GLY 106 HA3 -0.04 0.18 0.73 -0.51 4.01 4.38 1vvdA10 ASN 107 H -0.09 0.18 -0.00 -0.55 8.53 8.07 1vvdA10 ASN 107 HA -0.13 0.23 0.55 -0.75 4.76 4.66 1vvdA10 ASN 107 HB2 -0.04 0.11 0.52 -0.04 2.88 3.44 1vvdA10 ASN 107 HB3 -0.03 -0.15 -0.08 -0.04 2.79 2.49 1vvdA10 ASN 107 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 1vvdA10 ASN 107 HD22 -0.03 -0.07 -0.06 -0.04 7.74 7.54 1vvdA10 THR 108 H -0.37 0.33 0.17 -0.55 8.28 7.86 1vvdA10 THR 108 HA -0.08 0.04 0.35 -0.75 4.39 3.95 1vvdA10 THR 108 HB -0.06 -0.12 -0.08 -0.04 4.32 4.02 1vvdA10 THR 108 HG23 -0.00 0.04 0.08 -0.04 1.22 1.29 1vvdA10 TRP 109 H 0.09 0.17 -0.03 -0.55 7.97 7.65 1vvdA10 TRP 109 HA -0.04 0.21 0.64 -0.75 4.62 4.68 1vvdA10 TRP 109 HB2 -0.01 -0.07 0.03 -0.04 3.23 3.14 1vvdA10 TRP 109 HB3 -0.00 0.09 -0.00 -0.04 3.23 3.28 1vvdA10 TRP 109 HD1 0.01 0.03 -0.43 -0.04 7.22 6.79 1vvdA10 TRP 109 HE1 -0.26 -0.13 -0.20 -0.04 10.20 9.56 1vvdA10 TRP 109 HE3 -0.01 0.00 -0.48 -0.04 7.59 7.06 1vvdA10 TRP 109 HZ2 -3.10 -0.05 0.02 -0.04 7.44 4.27 1vvdA10 TRP 109 HZ3 -0.08 0.13 0.21 -0.04 7.13 7.34 1vvdA10 TRP 109 HH2 -0.32 0.13 0.18 -0.04 7.19 7.14 1vvdA10 LYS 110 H 0.06 0.35 0.12 -0.55 8.42 8.40 1vvdA10 LYS 110 HA 0.06 -0.03 0.56 -0.75 4.32 4.16 1vvdA10 LYS 110 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1vvdA10 LYS 110 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1vvdA10 LYS 110 HG2 0.02 -0.00 -0.29 -0.04 1.46 1.14 1vvdA10 LYS 110 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1vvdA10 LYS 110 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.58 1vvdA10 LYS 110 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1vvdA10 LYS 110 HE2 -0.00 -0.03 -0.11 -0.04 2.99 2.81 1vvdA10 LYS 110 HE3 -0.02 0.05 -0.10 -0.04 2.99 2.88 1vvdA10 PRO 111 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 1vvdA10 PRO 111 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.30 1vvdA10 PRO 111 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 1vvdA10 PRO 111 HG2 -0.02 0.08 -0.05 -0.04 2.03 1.99 1vvdA10 PRO 111 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1vvdA10 PRO 111 HD2 0.06 0.16 0.40 -0.04 3.68 4.26 1vvdA10 PRO 111 HD3 0.03 0.05 0.25 -0.04 3.65 3.94 1vvdA10 GLU 112 H -0.01 -0.00 0.13 -0.55 8.60 8.18 1vvdA10 GLU 112 HA 0.01 -0.00 0.44 -0.75 4.29 3.98 1vvdA10 GLU 112 HB2 -0.02 -0.10 0.18 -0.04 2.09 2.12 1vvdA10 GLU 112 HB3 -0.05 0.09 0.02 -0.04 1.99 2.01 1vvdA10 GLU 112 HG2 -0.02 0.05 0.07 -0.04 2.34 2.41 1vvdA10 GLU 112 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 1vvdA10 LEU 113 H -0.04 -0.03 0.22 -0.55 8.37 7.98 1vvdA10 LEU 113 HA -0.63 0.06 0.36 -0.75 4.35 3.39 1vvdA10 LEU 113 HB2 -0.11 -0.17 0.12 -0.04 1.64 1.44 1vvdA10 LEU 113 HB3 -0.32 0.18 0.12 -0.04 1.64 1.59 1vvdA10 LEU 113 HG -0.06 0.14 0.08 -0.04 1.64 1.76 1vvdA10 LEU 113 HD13 -0.28 0.02 0.01 -0.04 0.93 0.64 1vvdA10 LEU 113 HD23 0.12 -0.01 0.13 -0.04 0.89 1.09 1vvdA10 PRO 114 HA -0.18 0.00 0.24 -0.51 4.44 3.99 1vvdA10 PRO 114 HB2 -0.12 -0.11 -0.30 -0.04 2.28 1.71 1vvdA10 PRO 114 HB3 -0.19 -0.12 -0.37 -0.04 2.02 1.30 1vvdA10 PRO 114 HG2 -0.33 0.02 -0.14 -0.04 2.03 1.54 1vvdA10 PRO 114 HG3 -0.44 0.13 0.07 -0.04 2.03 1.74 1vvdA10 PRO 114 HD2 -1.81 0.08 0.11 -0.04 3.68 2.02 1vvdA10 PRO 114 HD3 -1.34 0.22 0.15 -0.04 3.65 2.64 1vvdA10 LYS 115 H -0.08 0.05 -0.33 -0.55 8.42 7.51 1vvdA10 LYS 115 HA -0.05 0.05 0.88 -0.75 4.32 4.44 1vvdA10 LYS 115 HB2 -0.06 0.16 -0.06 -0.04 1.87 1.88 1vvdA10 LYS 115 HB3 -0.04 -0.12 0.29 -0.04 1.79 1.88 1vvdA10 LYS 115 HG2 -0.05 -0.03 -0.18 -0.04 1.46 1.16 1vvdA10 LYS 115 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 1vvdA10 LYS 115 HD2 -0.04 0.07 -0.01 -0.04 1.69 1.66 1vvdA10 LYS 115 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1vvdA10 LYS 115 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1vvdA10 LYS 115 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1vvdA10 CYS 116 H -0.03 0.21 -0.07 -0.55 8.50 8.06 1vvdA10 CYS 116 HA 0.03 0.02 0.07 -0.75 4.58 3.94 1vvdA10 CYS 116 HB2 0.03 -0.16 -0.30 -0.04 2.97 2.51 1vvdA10 CYS 116 HB3 -0.09 0.15 0.15 -0.04 2.97 3.14 1vvdA10 VAL 117 H 0.00 1.13 0.65 -0.55 8.24 9.48 1vvdA10 VAL 117 HA -0.12 0.11 0.67 -0.75 4.13 4.05 1vvdA10 VAL 117 HB 0.01 -0.17 0.19 -0.04 2.12 2.12 1vvdA10 VAL 117 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.87 1vvdA10 VAL 117 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 1vvdA10 ARG 118 H 0.07 0.09 0.10 -0.55 8.46 8.17 1vvdA10 ARG 118 HA 0.24 0.21 0.81 -0.75 4.34 4.85 1vvdA10 ARG 118 HB2 0.16 0.01 0.08 -0.04 1.90 2.11 1vvdA10 ARG 118 HB3 0.56 0.18 -0.05 -0.04 1.80 2.45 1vvdA10 ARG 118 HG2 0.13 0.04 0.02 -0.04 1.67 1.82 1vvdA10 ARG 118 HG3 0.09 -0.05 0.13 -0.04 1.67 1.80 1vvdA10 ARG 118 HD2 0.10 0.01 0.04 -0.04 3.22 3.33 1vvdA10 ARG 118 HD3 0.13 0.02 0.02 -0.04 3.22 3.35