============================================================================= 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 -6.553 -14.108 9.964 -99.200 -91.000 TYR 17 0.840 -8.858 -2.826 14.036 -99.200 -91.000 PHE 20 1.000 -5.186 -6.657 -0.534 -99.200 -91.000 TYR 21 0.840 -0.916 -7.901 7.749 -99.200 -91.000 TYR 29 0.840 -1.802 -17.600 11.449 -99.200 -91.000 TYR 35 0.840 -5.049 -27.850 21.415 -99.200 -91.000 TRP 50 1.040 -0.382 -14.404 4.573 -99.200 -91.000 TRP6 50 1.020 0.227 -12.804 6.246 -99.200 -91.000 HIS 63 0.900 8.058 -31.392 38.016 -99.200 -91.000 TYR 70 0.840 16.882 -25.253 44.154 -99.200 -91.000 PHE 75 1.000 8.796 -26.642 40.368 -99.200 -91.000 TYR 79 0.840 7.217 -26.436 35.088 -99.200 -91.000 TYR 81 0.840 5.482 -21.068 23.452 -99.200 -91.000 PHE 87 1.000 17.117 -25.149 35.654 -99.200 -91.000 TYR 91 0.840 27.589 -23.408 49.961 -99.200 -91.000 TYR 93 0.840 28.248 -28.686 45.083 -99.200 -91.000 TRP 109 1.040 11.556 -28.260 32.166 -99.200 -91.000 TRP6 109 1.020 10.898 -25.967 32.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA12 VAL 1 HA -0.06 -0.10 0.24 -0.75 4.13 3.46 1vvdA12 VAL 1 HB -0.07 0.10 -0.04 -0.04 2.12 2.07 1vvdA12 VAL 1 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.93 1vvdA12 VAL 1 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.85 1vvdA12 LYS 2 H -0.21 0.10 0.15 -0.55 8.42 7.91 1vvdA12 LYS 2 HA -0.20 0.25 0.98 -0.75 4.32 4.60 1vvdA12 LYS 2 HB2 -0.87 0.03 0.06 -0.04 1.87 1.04 1vvdA12 LYS 2 HB3 -0.33 -0.38 0.17 -0.04 1.79 1.20 1vvdA12 LYS 2 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1vvdA12 LYS 2 HG3 -0.09 0.18 -0.34 -0.04 1.46 1.16 1vvdA12 LYS 2 HD2 -0.03 0.10 -0.06 -0.04 1.69 1.65 1vvdA12 LYS 2 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.45 1vvdA12 LYS 2 HE2 0.41 -0.01 -0.02 -0.04 2.99 3.33 1vvdA12 LYS 2 HE3 0.18 -0.02 -0.04 -0.04 2.99 3.07 1vvdA12 CYS 3 H -0.25 0.08 0.05 -0.55 8.50 7.83 1vvdA12 CYS 3 HA -0.12 0.29 0.55 -0.75 4.58 4.55 1vvdA12 CYS 3 HB2 -0.90 -0.01 -0.02 -0.04 2.97 1.99 1vvdA12 CYS 3 HB3 -1.69 0.07 -0.34 -0.04 2.97 0.97 1vvdA12 GLN 4 H -0.06 0.24 -0.05 -0.55 8.47 8.06 1vvdA12 GLN 4 HA 0.18 0.05 0.48 -0.75 4.36 4.32 1vvdA12 GLN 4 HB2 0.24 0.02 0.09 -0.04 2.15 2.46 1vvdA12 GLN 4 HB3 0.17 -0.10 0.09 -0.04 2.02 2.14 1vvdA12 GLN 4 HG2 0.06 -0.00 0.07 -0.04 2.40 2.48 1vvdA12 GLN 4 HG3 0.21 -0.02 -0.09 -0.04 2.39 2.45 1vvdA12 GLN 4 HE21 0.09 -0.02 0.01 -0.04 6.97 7.01 1vvdA12 GLN 4 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.69 1vvdA12 SER 5 H 0.28 0.19 0.26 -0.55 8.46 8.65 1vvdA12 SER 5 HA 0.33 0.00 0.22 -0.75 4.49 4.28 1vvdA12 SER 5 HB2 0.21 -0.12 0.21 -0.04 3.95 4.21 1vvdA12 SER 5 HB3 0.26 0.04 -0.07 -0.04 3.93 4.12 1vvdA12 PRO 6 HA -0.71 0.08 0.38 -0.51 4.44 3.67 1vvdA12 PRO 6 HB2 -0.40 0.14 -0.08 -0.04 2.28 1.91 1vvdA12 PRO 6 HB3 -1.90 -0.06 0.01 -0.04 2.02 0.03 1vvdA12 PRO 6 HG2 -0.25 -0.00 -0.06 -0.04 2.03 1.68 1vvdA12 PRO 6 HG3 -0.66 -0.05 -0.06 -0.04 2.03 1.22 1vvdA12 PRO 6 HD2 0.25 0.04 0.05 -0.04 3.68 3.98 1vvdA12 PRO 6 HD3 -0.25 0.14 -0.01 -0.04 3.65 3.50 1vvdA12 PRO 7 HA -0.25 0.05 0.42 -0.51 4.44 4.14 1vvdA12 PRO 7 HB2 -0.13 0.08 0.06 -0.04 2.28 2.25 1vvdA12 PRO 7 HB3 -0.10 -0.02 0.10 -0.04 2.02 1.96 1vvdA12 PRO 7 HG2 -0.12 0.08 0.01 -0.04 2.03 1.96 1vvdA12 PRO 7 HG3 -0.06 -0.00 0.06 -0.04 2.03 1.98 1vvdA12 PRO 7 HD2 -0.30 0.05 0.15 -0.04 3.68 3.54 1vvdA12 PRO 7 HD3 -0.20 0.17 0.16 -0.04 3.65 3.74 1vvdA12 SER 8 H -0.13 0.00 0.12 -0.55 8.46 7.91 1vvdA12 SER 8 HA -0.23 0.05 0.38 -0.75 4.49 3.94 1vvdA12 SER 8 HB2 -0.10 0.08 0.10 -0.04 3.95 3.98 1vvdA12 SER 8 HB3 -0.06 -0.04 0.13 -0.04 3.93 3.92 1vvdA12 ILE 9 H -0.22 0.71 0.23 -0.55 8.25 8.43 1vvdA12 ILE 9 HA -0.11 0.13 0.66 -0.75 4.18 4.11 1vvdA12 ILE 9 HB -0.06 -0.10 0.09 -0.04 1.89 1.78 1vvdA12 ILE 9 HG12 -1.34 0.05 -0.27 -0.04 1.49 -0.11 1vvdA12 ILE 9 HG13 -0.41 0.10 -0.26 -0.04 1.21 0.60 1vvdA12 ILE 9 HG23 -0.12 0.05 -0.08 -0.04 0.93 0.74 1vvdA12 ILE 9 HD13 0.03 0.05 -0.22 -0.04 0.88 0.69 1vvdA12 SER 10 H -0.02 0.18 0.10 -0.55 8.46 8.18 1vvdA12 SER 10 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1vvdA12 SER 10 HB2 0.03 -0.04 0.19 -0.04 3.95 4.09 1vvdA12 SER 10 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 1vvdA12 ASN 11 H -0.01 0.08 0.29 -0.55 8.53 8.34 1vvdA12 ASN 11 HA -0.05 -0.03 0.37 -0.75 4.76 4.30 1vvdA12 ASN 11 HB2 0.09 -0.01 -0.38 -0.04 2.88 2.53 1vvdA12 ASN 11 HB3 -0.03 -0.06 0.20 -0.04 2.79 2.85 1vvdA12 ASN 11 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1vvdA12 ASN 11 HD22 -0.09 -0.01 0.02 -0.04 7.74 7.62 1vvdA12 GLY 12 H -0.06 0.49 -0.85 -0.55 8.43 7.47 1vvdA12 GLY 12 HA2 -0.04 -0.06 0.79 -0.51 4.01 4.19 1vvdA12 GLY 12 HA3 -0.04 0.14 0.21 -0.51 4.01 3.80 1vvdA12 ARG 13 H -0.06 0.24 -0.10 -0.55 8.46 7.99 1vvdA12 ARG 13 HA -0.11 0.15 0.78 -0.75 4.34 4.40 1vvdA12 ARG 13 HB2 -0.07 -0.00 -0.10 -0.04 1.90 1.68 1vvdA12 ARG 13 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.63 1vvdA12 ARG 13 HG2 -0.07 0.03 0.11 -0.04 1.67 1.69 1vvdA12 ARG 13 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.53 1vvdA12 ARG 13 HD2 -0.12 -0.03 -0.06 -0.04 3.22 2.98 1vvdA12 ARG 13 HD3 -0.16 0.07 -0.00 -0.04 3.22 3.08 1vvdA12 HIS 14 H -0.14 0.20 0.07 -0.55 8.41 8.00 1vvdA12 HIS 14 HA 0.14 0.10 0.68 -0.75 4.63 4.80 1vvdA12 HIS 14 HB2 0.22 0.00 -0.10 -0.04 3.26 3.35 1vvdA12 HIS 14 HB3 -0.47 0.10 -0.45 -0.04 3.20 2.34 1vvdA12 HIS 14 HD2 -0.16 -0.19 -0.16 -0.04 6.97 6.40 1vvdA12 HIS 14 HE1 0.00 -0.16 -0.08 -0.04 7.75 7.47 1vvdA12 ASN 15 H 0.07 0.37 0.04 -0.55 8.53 8.46 1vvdA12 ASN 15 HA -0.16 0.18 0.88 -0.75 4.76 4.91 1vvdA12 ASN 15 HB2 -0.03 -0.12 0.17 -0.04 2.88 2.85 1vvdA12 ASN 15 HB3 -0.06 -0.00 -0.02 -0.04 2.79 2.66 1vvdA12 ASN 15 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 1vvdA12 ASN 15 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 1vvdA12 GLY 16 H 0.05 0.05 0.18 -0.55 8.43 8.17 1vvdA12 GLY 16 HA2 0.20 0.04 0.32 -0.51 4.01 4.06 1vvdA12 GLY 16 HA3 0.32 0.23 0.63 -0.51 4.01 4.68 1vvdA12 TYR 17 H 0.07 -0.03 0.13 -0.55 8.29 7.91 1vvdA12 TYR 17 HA 0.00 -0.00 0.37 -0.75 4.56 4.18 1vvdA12 TYR 17 HB2 0.03 -0.12 -0.38 -0.04 3.06 2.55 1vvdA12 TYR 17 HB3 0.03 0.16 0.35 -0.04 2.98 3.48 1vvdA12 TYR 17 HD2 0.01 0.02 -0.04 -0.04 7.15 7.09 1vvdA12 TYR 17 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1vvdA12 GLU 18 H 0.11 0.18 0.01 -0.55 8.60 8.35 1vvdA12 GLU 18 HA 0.05 0.06 0.40 -0.75 4.29 4.05 1vvdA12 GLU 18 HB2 -0.19 -0.11 0.05 -0.04 2.09 1.81 1vvdA12 GLU 18 HB3 -0.04 0.29 -0.09 -0.04 1.99 2.10 1vvdA12 GLU 18 HG2 -0.41 0.09 -0.31 -0.04 2.34 1.67 1vvdA12 GLU 18 HG3 0.06 -0.26 -0.88 -0.04 2.34 1.22 1vvdA12 ASP 19 H 0.00 0.06 0.14 -0.55 8.40 8.06 1vvdA12 ASP 19 HA 0.15 0.21 0.90 -0.75 4.63 5.13 1vvdA12 ASP 19 HB2 0.04 0.00 -0.12 -0.04 2.71 2.59 1vvdA12 ASP 19 HB3 0.04 -0.01 0.05 -0.04 2.70 2.73 1vvdA12 PHE 20 H 0.16 0.01 0.16 -0.55 8.34 8.12 1vvdA12 PHE 20 HA 0.08 0.14 0.68 -0.75 4.62 4.77 1vvdA12 PHE 20 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.19 1vvdA12 PHE 20 HB3 0.01 0.02 -0.09 -0.04 3.06 2.95 1vvdA12 PHE 20 HD2 0.04 0.02 -0.33 -0.04 7.28 6.97 1vvdA12 PHE 20 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 1vvdA12 PHE 20 HZ 0.03 0.04 -0.01 -0.04 7.32 7.34 1vvdA12 TYR 21 H 0.06 0.03 -0.15 -0.55 8.29 7.68 1vvdA12 TYR 21 HA 0.11 0.23 0.75 -0.75 4.56 4.90 1vvdA12 TYR 21 HB2 0.23 0.46 -0.13 -0.04 3.06 3.59 1vvdA12 TYR 21 HB3 -0.15 -0.09 -0.16 -0.04 2.98 2.54 1vvdA12 TYR 21 HD2 0.45 0.07 -0.16 -0.04 7.15 7.47 1vvdA12 TYR 21 HE2 0.20 0.01 -0.11 -0.04 6.85 6.92 1vvdA12 THR 22 H -0.07 -0.12 0.03 -0.55 8.28 7.57 1vvdA12 THR 22 HA -0.12 0.00 0.45 -0.75 4.39 3.97 1vvdA12 THR 22 HB -0.02 0.07 0.07 -0.04 4.32 4.41 1vvdA12 THR 22 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.05 1vvdA12 ASP 23 H -0.04 0.32 0.38 -0.55 8.40 8.52 1vvdA12 ASP 23 HA -0.21 0.15 0.60 -0.75 4.63 4.41 1vvdA12 ASP 23 HB2 -0.11 -0.04 -0.06 -0.04 2.71 2.46 1vvdA12 ASP 23 HB3 -0.07 0.04 0.05 -0.04 2.70 2.68 1vvdA12 GLY 24 H -0.16 0.69 0.52 -0.55 8.43 8.94 1vvdA12 GLY 24 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.77 1vvdA12 GLY 24 HA3 -0.04 0.08 0.73 -0.51 4.01 4.27 1vvdA12 SER 25 H -0.19 0.25 0.08 -0.55 8.46 8.06 1vvdA12 SER 25 HA -0.04 0.21 0.89 -0.75 4.49 4.79 1vvdA12 SER 25 HB2 -0.51 -0.07 -0.08 -0.04 3.95 3.25 1vvdA12 SER 25 HB3 0.12 0.02 0.08 -0.04 3.93 4.11 1vvdA12 VAL 26 H -0.18 0.22 0.19 -0.55 8.24 7.92 1vvdA12 VAL 26 HA 0.10 0.18 0.67 -0.75 4.13 4.32 1vvdA12 VAL 26 HB -0.02 -0.11 0.00 -0.04 2.12 1.95 1vvdA12 VAL 26 HG13 -0.02 -0.08 -0.15 -0.04 0.97 0.68 1vvdA12 VAL 26 HG23 -0.02 0.06 -0.26 -0.04 0.95 0.69 1vvdA12 VAL 27 H -0.05 0.26 0.04 -0.55 8.24 7.94 1vvdA12 VAL 27 HA 0.03 0.24 0.93 -0.75 4.13 4.57 1vvdA12 VAL 27 HB -0.49 -0.09 0.06 -0.04 2.12 1.56 1vvdA12 VAL 27 HG13 0.18 0.02 -0.21 -0.04 0.97 0.93 1vvdA12 VAL 27 HG23 -0.13 0.07 -0.32 -0.04 0.95 0.53 1vvdA12 THR 28 H 0.05 0.21 0.02 -0.55 8.28 8.00 1vvdA12 THR 28 HA -0.01 0.06 0.21 -0.75 4.39 3.89 1vvdA12 THR 28 HB 0.05 -0.05 -0.00 -0.04 4.32 4.27 1vvdA12 THR 28 HG23 0.02 0.10 -0.06 -0.04 1.22 1.24 1vvdA12 TYR 29 H 0.04 0.08 0.25 -0.55 8.29 8.11 1vvdA12 TYR 29 HA -0.00 0.04 0.66 -0.75 4.56 4.50 1vvdA12 TYR 29 HB2 -0.03 -0.16 0.18 -0.04 3.06 3.01 1vvdA12 TYR 29 HB3 -0.03 0.09 -0.06 -0.04 2.98 2.94 1vvdA12 TYR 29 HD2 -0.03 -0.03 -0.05 -0.04 7.15 6.99 1vvdA12 TYR 29 HE2 -0.23 -0.04 -0.09 -0.04 6.85 6.44 1vvdA12 SER 30 H 0.05 0.04 -0.38 -0.55 8.46 7.63 1vvdA12 SER 30 HA 0.02 0.07 0.35 -0.75 4.49 4.18 1vvdA12 SER 30 HB2 -0.04 -0.13 -0.06 -0.04 3.95 3.68 1vvdA12 SER 30 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 1vvdA12 CYS 31 H -0.00 0.14 0.16 -0.55 8.50 8.25 1vvdA12 CYS 31 HA 0.00 0.21 0.95 -0.75 4.58 4.99 1vvdA12 CYS 31 HB2 -0.01 -0.08 -0.04 -0.04 2.97 2.80 1vvdA12 CYS 31 HB3 0.02 0.14 -0.10 -0.04 2.97 2.99 1vvdA12 ASN 32 H 0.01 0.41 0.24 -0.55 8.53 8.64 1vvdA12 ASN 32 HA -0.06 -0.04 0.43 -0.75 4.76 4.34 1vvdA12 ASN 32 HB2 -0.10 0.35 0.29 -0.04 2.88 3.37 1vvdA12 ASN 32 HB3 -0.21 -0.06 -0.04 -0.04 2.79 2.44 1vvdA12 ASN 32 HD21 -0.09 0.04 0.02 -0.04 7.03 6.96 1vvdA12 ASN 32 HD22 -0.10 -0.04 0.03 -0.04 7.74 7.59 1vvdA12 SER 33 H -0.06 0.08 0.17 -0.55 8.46 8.11 1vvdA12 SER 33 HA -0.01 0.05 0.48 -0.75 4.49 4.26 1vvdA12 SER 33 HB2 -0.04 -0.02 0.22 -0.04 3.95 4.06 1vvdA12 SER 33 HB3 -0.03 0.02 0.08 -0.04 3.93 3.95 1vvdA12 GLY 34 H 0.03 0.19 0.20 -0.55 8.43 8.30 1vvdA12 GLY 34 HA2 0.05 -0.03 0.29 -0.51 4.01 3.81 1vvdA12 GLY 34 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 1vvdA12 TYR 35 H 0.13 0.39 -0.09 -0.55 8.29 8.17 1vvdA12 TYR 35 HA -0.03 0.09 0.69 -0.75 4.56 4.56 1vvdA12 TYR 35 HB2 -0.03 0.06 -0.13 -0.04 3.06 2.91 1vvdA12 TYR 35 HB3 -0.04 0.02 -0.27 -0.04 2.98 2.65 1vvdA12 TYR 35 HD2 -0.03 0.18 -0.31 -0.04 7.15 6.95 1vvdA12 TYR 35 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 1vvdA12 SER 36 H -0.14 0.85 0.27 -0.55 8.46 8.89 1vvdA12 SER 36 HA -0.10 0.04 0.62 -0.75 4.49 4.30 1vvdA12 SER 36 HB2 -0.09 -0.14 0.18 -0.04 3.95 3.87 1vvdA12 SER 36 HB3 -0.14 -0.05 -0.11 -0.04 3.93 3.59 1vvdA12 LEU 37 H -0.31 0.11 0.12 -0.55 8.37 7.74 1vvdA12 LEU 37 HA -0.12 0.52 0.85 -0.75 4.35 4.85 1vvdA12 LEU 37 HB2 -0.09 0.02 0.03 -0.04 1.64 1.56 1vvdA12 LEU 37 HB3 -0.24 -0.09 0.20 -0.04 1.64 1.48 1vvdA12 LEU 37 HG -0.08 0.05 -0.23 -0.04 1.64 1.34 1vvdA12 LEU 37 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1vvdA12 LEU 37 HD23 -0.05 -0.05 -0.06 -0.04 0.89 0.68 1vvdA12 ILE 38 H -0.12 0.32 0.08 -0.55 8.25 7.98 1vvdA12 ILE 38 HA -0.09 0.17 0.74 -0.75 4.18 4.25 1vvdA12 ILE 38 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 1vvdA12 ILE 38 HG12 -0.09 -0.02 -0.09 -0.04 1.49 1.24 1vvdA12 ILE 38 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.04 1vvdA12 ILE 38 HG23 0.07 0.02 0.04 -0.04 0.93 1.01 1vvdA12 ILE 38 HD13 -0.13 0.01 -0.53 -0.04 0.88 0.19 1vvdA12 GLY 39 H 0.09 0.25 0.24 -0.55 8.43 8.45 1vvdA12 GLY 39 HA2 0.02 0.06 0.25 -0.51 4.01 3.84 1vvdA12 GLY 39 HA3 0.00 0.15 0.83 -0.51 4.01 4.48 1vvdA12 ASN 40 H -0.00 0.25 -0.05 -0.55 8.53 8.18 1vvdA12 ASN 40 HA 0.04 0.16 0.71 -0.75 4.76 4.91 1vvdA12 ASN 40 HB2 -0.00 0.07 0.12 -0.04 2.88 3.02 1vvdA12 ASN 40 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 1vvdA12 ASN 40 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 1vvdA12 ASN 40 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1vvdA12 SER 41 H 0.02 0.22 -0.68 -0.55 8.46 7.47 1vvdA12 SER 41 HA -0.00 0.00 0.20 -0.75 4.49 3.93 1vvdA12 SER 41 HB2 0.05 -0.02 -0.15 -0.04 3.95 3.80 1vvdA12 SER 41 HB3 0.03 0.02 0.16 -0.04 3.93 4.09 1vvdA12 GLY 42 H -0.07 -0.01 -0.32 -0.55 8.43 7.48 1vvdA12 GLY 42 HA2 -0.10 -0.02 -0.22 -0.51 4.01 3.16 1vvdA12 GLY 42 HA3 -0.04 0.18 0.59 -0.51 4.01 4.23 1vvdA12 VAL 43 H -0.35 0.52 0.28 -0.55 8.24 8.14 1vvdA12 VAL 43 HA -0.14 0.38 0.44 -0.75 4.13 4.05 1vvdA12 VAL 43 HB 0.02 -0.07 -0.05 -0.04 2.12 1.99 1vvdA12 VAL 43 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1vvdA12 VAL 43 HG23 -1.31 0.04 0.14 -0.04 0.95 -0.22 1vvdA12 LEU 44 H 0.20 0.21 0.19 -0.55 8.37 8.43 1vvdA12 LEU 44 HA 0.01 0.35 1.07 -0.75 4.35 5.03 1vvdA12 LEU 44 HB2 -0.01 0.10 -0.10 -0.04 1.64 1.59 1vvdA12 LEU 44 HB3 -0.01 0.01 0.21 -0.04 1.64 1.81 1vvdA12 LEU 44 HG -0.10 -0.08 -0.37 -0.04 1.64 1.05 1vvdA12 LEU 44 HD13 -0.05 0.04 -0.11 -0.04 0.93 0.76 1vvdA12 LEU 44 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.74 1vvdA12 CYS 45 H -0.35 0.76 0.10 -0.55 8.50 8.46 1vvdA12 CYS 45 HA -1.23 0.27 0.53 -0.75 4.58 3.40 1vvdA12 CYS 45 HB2 -2.92 0.09 -0.13 -0.04 2.97 -0.03 1vvdA12 CYS 45 HB3 -0.80 -0.03 0.01 -0.04 2.97 2.11 1vvdA12 SER 46 H -0.35 0.70 0.33 -0.55 8.46 8.59 1vvdA12 SER 46 HA -0.18 -0.08 1.06 -0.75 4.49 4.54 1vvdA12 SER 46 HB2 -0.13 0.03 -0.19 -0.04 3.95 3.62 1vvdA12 SER 46 HB3 -0.12 0.05 0.18 -0.04 3.93 4.00 1vvdA12 GLY 47 H -0.16 0.13 0.21 -0.55 8.43 8.06 1vvdA12 GLY 47 HA2 -0.10 0.05 0.34 -0.51 4.01 3.79 1vvdA12 GLY 47 HA3 -0.10 0.15 0.71 -0.51 4.01 4.27 1vvdA12 GLY 48 H -0.21 0.24 0.11 -0.55 8.43 8.03 1vvdA12 GLY 48 HA2 -0.24 -0.28 -0.24 -0.51 4.01 2.74 1vvdA12 GLY 48 HA3 -0.14 0.11 -0.04 -0.51 4.01 3.43 1vvdA12 GLU 49 H -0.29 -0.01 -0.92 -0.55 8.60 6.84 1vvdA12 GLU 49 HA -0.11 0.16 0.77 -0.75 4.29 4.36 1vvdA12 GLU 49 HB2 -0.10 0.18 -0.26 -0.04 2.09 1.88 1vvdA12 GLU 49 HB3 -0.09 0.01 -0.15 -0.04 1.99 1.71 1vvdA12 GLU 49 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 1vvdA12 GLU 49 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1vvdA12 TRP 50 H 0.15 0.18 0.09 -0.55 7.97 7.84 1vvdA12 TRP 50 HA -0.06 0.17 0.72 -0.75 4.62 4.70 1vvdA12 TRP 50 HB2 -0.01 -0.00 0.10 -0.04 3.23 3.28 1vvdA12 TRP 50 HB3 -0.03 0.00 -0.08 -0.04 3.23 3.08 1vvdA12 TRP 50 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 1vvdA12 TRP 50 HE1 0.03 0.35 -0.43 -0.04 10.20 10.11 1vvdA12 TRP 50 HE3 -0.14 -0.09 -0.27 -0.04 7.59 7.05 1vvdA12 TRP 50 HZ2 0.36 0.28 -0.24 -0.04 7.44 7.79 1vvdA12 TRP 50 HZ3 -0.30 -0.07 -0.45 -0.04 7.13 6.27 1vvdA12 TRP 50 HH2 -0.91 -0.00 -0.35 -0.04 7.19 5.88 1vvdA12 SER 51 H 0.13 0.39 0.24 -0.55 8.46 8.68 1vvdA12 SER 51 HA 0.07 0.15 0.88 -0.75 4.49 4.83 1vvdA12 SER 51 HB2 0.00 0.03 -0.22 -0.04 3.95 3.72 1vvdA12 SER 51 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 1vvdA12 ASP 52 H 0.03 0.11 0.15 -0.55 8.40 8.14 1vvdA12 ASP 52 HA 0.01 0.02 0.35 -0.75 4.63 4.25 1vvdA12 ASP 52 HB2 0.00 0.03 -0.63 -0.04 2.71 2.08 1vvdA12 ASP 52 HB3 -0.01 0.05 0.31 -0.04 2.70 3.01 1vvdA12 PRO 53 HA -0.17 0.13 0.56 -0.51 4.44 4.45 1vvdA12 PRO 53 HB2 0.14 0.13 -0.05 -0.04 2.28 2.45 1vvdA12 PRO 53 HB3 0.07 0.01 -0.04 -0.04 2.02 2.02 1vvdA12 PRO 53 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 1vvdA12 PRO 53 HG3 0.07 0.05 -0.01 -0.04 2.03 2.10 1vvdA12 PRO 53 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1vvdA12 PRO 53 HD3 0.03 -0.11 0.17 -0.04 3.65 3.71 1vvdA12 PRO 54 HA 0.01 0.08 0.75 -0.51 4.44 4.77 1vvdA12 PRO 54 HB2 0.00 0.11 -0.10 -0.04 2.28 2.26 1vvdA12 PRO 54 HB3 -0.01 -0.26 -0.13 -0.04 2.02 1.58 1vvdA12 PRO 54 HG2 0.13 0.14 0.01 -0.04 2.03 2.26 1vvdA12 PRO 54 HG3 -0.05 -0.24 -0.00 -0.04 2.03 1.69 1vvdA12 PRO 54 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1vvdA12 PRO 54 HD3 -0.23 0.20 0.14 -0.04 3.65 3.71 1vvdA12 THR 55 H -0.01 0.60 0.38 -0.55 8.28 8.70 1vvdA12 THR 55 HA 0.02 0.16 0.80 -0.75 4.39 4.62 1vvdA12 THR 55 HB -0.03 -0.11 0.11 -0.04 4.32 4.25 1vvdA12 THR 55 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 1vvdA12 CYS 56 H -0.01 0.09 0.03 -0.55 8.50 8.06 1vvdA12 CYS 56 HA -0.03 0.42 0.78 -0.75 4.58 5.00 1vvdA12 CYS 56 HB2 0.05 0.02 -0.21 -0.04 2.97 2.79 1vvdA12 CYS 56 HB3 0.18 -0.09 0.11 -0.04 2.97 3.14 1vvdA12 GLN 57 H -0.17 0.32 0.09 -0.55 8.47 8.17 1vvdA12 GLN 57 HA -0.66 0.21 0.91 -0.75 4.36 4.07 1vvdA12 GLN 57 HB2 -0.19 0.08 -0.08 -0.04 2.15 1.93 1vvdA12 GLN 57 HB3 -0.19 0.03 0.06 -0.04 2.02 1.89 1vvdA12 GLN 57 HG2 -0.10 -0.16 -0.14 -0.04 2.40 1.96 1vvdA12 GLN 57 HG3 -0.12 0.03 -0.05 -0.04 2.39 2.22 1vvdA12 GLN 57 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 1vvdA12 GLN 57 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 1vvdA12 ILE 58 H -0.42 0.17 0.17 -0.55 8.25 7.63 1vvdA12 ILE 58 HA -0.19 0.08 0.78 -0.75 4.18 4.09 1vvdA12 ILE 58 HB -0.10 -0.01 0.13 -0.04 1.89 1.87 1vvdA12 ILE 58 HG12 0.01 0.06 0.06 -0.04 1.49 1.58 1vvdA12 ILE 58 HG13 -0.75 -0.06 0.07 -0.04 1.21 0.43 1vvdA12 ILE 58 HG23 0.03 0.03 0.09 -0.04 0.93 1.03 1vvdA12 ILE 58 HD13 -0.13 0.01 0.13 -0.04 0.88 0.85 1vvdA12 VAL 59 H -0.07 0.17 0.08 -0.55 8.24 7.88 1vvdA12 VAL 59 HA -0.06 0.06 0.87 -0.75 4.13 4.24 1vvdA12 VAL 59 HB -0.00 0.34 0.05 -0.04 2.12 2.47 1vvdA12 VAL 59 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1vvdA12 VAL 59 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1vvdA12 LYS 60 H -0.05 0.06 -0.32 -0.55 8.42 7.56 1vvdA12 LYS 60 HA -0.03 0.16 0.36 -0.75 4.32 4.06 1vvdA12 LYS 60 HB2 -0.03 0.00 0.01 -0.04 1.87 1.81 1vvdA12 LYS 60 HB3 -0.02 0.05 0.12 -0.04 1.79 1.89 1vvdA12 LYS 60 HG2 -0.02 0.04 0.07 -0.04 1.46 1.51 1vvdA12 LYS 60 HG3 -0.02 -0.12 0.03 -0.04 1.46 1.31 1vvdA12 LYS 60 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1vvdA12 LYS 60 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1vvdA12 LYS 60 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1vvdA12 LYS 60 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1vvdA12 CYS 61 H -0.00 0.07 0.18 -0.55 8.50 8.20 1vvdA12 CYS 61 HA -0.13 0.13 0.93 -0.75 4.58 4.75 1vvdA12 CYS 61 HB2 0.03 -0.18 -0.17 -0.04 2.97 2.61 1vvdA12 CYS 61 HB3 0.15 0.02 -0.15 -0.04 2.97 2.95 1vvdA12 PRO 62 HA 0.06 0.14 0.59 -0.51 4.44 4.72 1vvdA12 PRO 62 HB2 0.21 0.08 0.05 -0.04 2.28 2.57 1vvdA12 PRO 62 HB3 0.08 0.06 0.01 -0.04 2.02 2.13 1vvdA12 PRO 62 HG2 0.25 -0.01 -0.04 -0.04 2.03 2.19 1vvdA12 PRO 62 HG3 0.02 0.18 -0.21 -0.04 2.03 1.97 1vvdA12 PRO 62 HD2 -0.30 0.17 0.07 -0.04 3.68 3.58 1vvdA12 PRO 62 HD3 -0.18 0.04 0.04 -0.04 3.65 3.50 1vvdA12 HIS 63 H 0.54 0.13 -0.03 -0.55 8.41 8.50 1vvdA12 HIS 63 HA 0.41 0.11 0.29 -0.75 4.63 4.69 1vvdA12 HIS 63 HB2 0.22 -0.02 -0.69 -0.04 3.26 2.73 1vvdA12 HIS 63 HB3 0.20 -0.15 -0.07 -0.04 3.20 3.14 1vvdA12 HIS 63 HD2 0.45 -0.05 0.00 -0.04 6.97 7.33 1vvdA12 HIS 63 HE1 0.20 -0.10 0.06 -0.04 7.75 7.87 1vvdA12 PRO 64 HA -0.71 0.13 0.48 -0.51 4.44 3.83 1vvdA12 PRO 64 HB2 -0.81 0.04 0.14 -0.04 2.28 1.61 1vvdA12 PRO 64 HB3 -3.27 0.04 0.03 -0.04 2.02 -1.23 1vvdA12 PRO 64 HG2 -0.57 -0.01 0.01 -0.04 2.03 1.42 1vvdA12 PRO 64 HG3 -2.22 0.06 0.03 -0.04 2.03 -0.14 1vvdA12 PRO 64 HD2 0.14 0.12 0.05 -0.04 3.68 3.94 1vvdA12 PRO 64 HD3 -0.24 0.12 0.06 -0.04 3.65 3.55 1vvdA12 THR 65 H 0.05 0.50 -0.26 -0.55 8.28 8.02 1vvdA12 THR 65 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1vvdA12 THR 65 HB 0.04 -0.01 -0.04 -0.04 4.32 4.27 1vvdA12 THR 65 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 1vvdA12 ILE 66 H 0.06 0.14 0.14 -0.55 8.25 8.03 1vvdA12 ILE 66 HA 0.02 0.15 0.40 -0.75 4.18 3.99 1vvdA12 ILE 66 HB 0.02 0.26 -0.10 -0.04 1.89 2.03 1vvdA12 ILE 66 HG12 0.05 -0.33 -0.73 -0.04 1.49 0.44 1vvdA12 ILE 66 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.10 1vvdA12 ILE 66 HG23 0.31 0.14 -0.64 -0.04 0.93 0.70 1vvdA12 ILE 66 HD13 0.03 -0.04 -0.38 -0.04 0.88 0.45 1vvdA12 SER 67 H -0.02 0.30 0.08 -0.55 8.46 8.27 1vvdA12 SER 67 HA -0.01 0.05 0.46 -0.75 4.49 4.23 1vvdA12 SER 67 HB2 -0.04 0.04 0.07 -0.04 3.95 3.99 1vvdA12 SER 67 HB3 -0.05 -0.05 0.18 -0.04 3.93 3.97 1vvdA12 ASN 68 H 0.02 0.24 0.29 -0.55 8.53 8.54 1vvdA12 ASN 68 HA 0.10 0.01 0.37 -0.75 4.76 4.49 1vvdA12 ASN 68 HB2 -0.07 0.24 -0.10 -0.04 2.88 2.91 1vvdA12 ASN 68 HB3 0.06 -0.02 0.22 -0.04 2.79 3.01 1vvdA12 ASN 68 HD21 -0.10 0.07 -0.22 -0.04 7.03 6.75 1vvdA12 ASN 68 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 1vvdA12 GLY 69 H 0.10 0.12 -0.50 -0.55 8.43 7.60 1vvdA12 GLY 69 HA2 -0.09 0.03 0.40 -0.51 4.01 3.84 1vvdA12 GLY 69 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 1vvdA12 TYR 70 H 0.24 0.01 -0.07 -0.55 8.29 7.92 1vvdA12 TYR 70 HA -0.01 0.15 0.20 -0.75 4.56 4.14 1vvdA12 TYR 70 HB2 -0.21 -0.05 0.15 -0.04 3.06 2.91 1vvdA12 TYR 70 HB3 -0.10 -0.03 0.11 -0.04 2.98 2.92 1vvdA12 TYR 70 HD2 -0.10 -0.06 -0.20 -0.04 7.15 6.74 1vvdA12 TYR 70 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.62 1vvdA12 LEU 71 H 0.11 0.20 0.07 -0.55 8.37 8.20 1vvdA12 LEU 71 HA -0.29 0.01 0.98 -0.75 4.35 4.30 1vvdA12 LEU 71 HB2 -0.45 -0.15 -0.16 -0.04 1.64 0.84 1vvdA12 LEU 71 HB3 -1.40 0.08 -0.54 -0.04 1.64 -0.26 1vvdA12 LEU 71 HG -0.41 -0.20 -0.01 -0.04 1.64 0.98 1vvdA12 LEU 71 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1vvdA12 LEU 71 HD23 -1.60 0.13 -0.11 -0.04 0.89 -0.74 1vvdA12 SER 72 H -0.06 0.23 0.03 -0.55 8.46 8.11 1vvdA12 SER 72 HA 0.07 0.15 0.67 -0.75 4.49 4.63 1vvdA12 SER 72 HB2 0.24 -0.01 -0.01 -0.04 3.95 4.13 1vvdA12 SER 72 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 1vvdA12 SER 73 H -0.04 0.13 -0.37 -0.55 8.46 7.64 1vvdA12 SER 73 HA 0.02 0.11 0.48 -0.75 4.49 4.35 1vvdA12 SER 73 HB2 0.03 0.08 0.25 -0.04 3.95 4.27 1vvdA12 SER 73 HB3 0.00 0.07 0.18 -0.04 3.93 4.14 1vvdA12 GLY 74 H 0.06 0.10 0.00 -0.55 8.43 8.05 1vvdA12 GLY 74 HA2 0.10 0.25 0.90 -0.51 4.01 4.75 1vvdA12 GLY 74 HA3 0.10 -0.03 0.32 -0.51 4.01 3.90 1vvdA12 PHE 75 H 0.24 0.21 -0.22 -0.55 8.34 8.01 1vvdA12 PHE 75 HA 0.33 0.13 0.60 -0.75 4.62 4.93 1vvdA12 PHE 75 HB2 -0.02 0.04 -0.01 -0.04 3.15 3.12 1vvdA12 PHE 75 HB3 0.03 0.01 0.01 -0.04 3.06 3.07 1vvdA12 PHE 75 HD2 0.01 -0.01 -0.30 -0.04 7.28 6.94 1vvdA12 PHE 75 HE2 -0.02 -0.05 -0.17 -0.04 7.38 7.10 1vvdA12 PHE 75 HZ 0.04 -0.00 -0.14 -0.04 7.32 7.19 1vvdA12 LYS 76 H -1.19 0.26 0.12 -0.55 8.42 7.06 1vvdA12 LYS 76 HA -0.15 0.06 0.55 -0.75 4.32 4.04 1vvdA12 LYS 76 HB2 -0.20 0.12 -0.32 -0.04 1.87 1.44 1vvdA12 LYS 76 HB3 -0.75 0.22 -0.01 -0.04 1.79 1.21 1vvdA12 LYS 76 HG2 -0.31 -0.26 0.04 -0.04 1.46 0.89 1vvdA12 LYS 76 HG3 -0.13 -0.02 0.14 -0.04 1.46 1.41 1vvdA12 LYS 76 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 1vvdA12 LYS 76 HD3 -0.24 0.16 0.01 -0.04 1.68 1.57 1vvdA12 LYS 76 HE2 -0.10 -0.06 0.02 -0.04 2.99 2.82 1vvdA12 LYS 76 HE3 -0.06 -0.00 0.00 -0.04 2.99 2.89 1vvdA12 ARG 77 H -0.12 0.14 0.14 -0.55 8.46 8.06 1vvdA12 ARG 77 HA 0.17 0.03 0.37 -0.75 4.34 4.15 1vvdA12 ARG 77 HB2 -0.06 -0.05 0.17 -0.04 1.90 1.92 1vvdA12 ARG 77 HB3 -0.04 0.04 0.01 -0.04 1.80 1.77 1vvdA12 ARG 77 HG2 0.13 0.03 0.09 -0.04 1.67 1.87 1vvdA12 ARG 77 HG3 0.13 -0.03 0.09 -0.04 1.67 1.82 1vvdA12 ARG 77 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1vvdA12 ARG 77 HD3 0.06 -0.00 0.03 -0.04 3.22 3.26 1vvdA12 SER 78 H -0.46 0.01 -0.44 -0.55 8.46 7.03 1vvdA12 SER 78 HA -0.20 0.25 0.70 -0.75 4.49 4.49 1vvdA12 SER 78 HB2 -0.14 -0.03 -0.26 -0.04 3.95 3.48 1vvdA12 SER 78 HB3 -0.16 -0.03 -0.06 -0.04 3.93 3.64 1vvdA12 TYR 79 H 0.11 0.08 0.09 -0.55 8.29 8.02 1vvdA12 TYR 79 HA -0.02 0.17 0.73 -0.75 4.56 4.68 1vvdA12 TYR 79 HB2 -0.23 0.06 0.03 -0.04 3.06 2.87 1vvdA12 TYR 79 HB3 -0.09 -0.05 0.12 -0.04 2.98 2.93 1vvdA12 TYR 79 HD2 0.17 -0.01 -0.14 -0.04 7.15 7.13 1vvdA12 TYR 79 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 1vvdA12 SER 80 H 0.02 0.10 -0.01 -0.55 8.46 8.02 1vvdA12 SER 80 HA -0.01 0.27 0.52 -0.75 4.49 4.52 1vvdA12 SER 80 HB2 0.07 -0.06 0.07 -0.04 3.95 3.99 1vvdA12 SER 80 HB3 0.02 0.12 -0.17 -0.04 3.93 3.87 1vvdA12 TYR 81 H 0.15 -0.01 0.09 -0.55 8.29 7.98 1vvdA12 TYR 81 HA -0.12 0.24 0.45 -0.75 4.56 4.39 1vvdA12 TYR 81 HB2 -0.07 -0.05 -0.03 -0.04 3.06 2.87 1vvdA12 TYR 81 HB3 -0.05 -0.12 -0.01 -0.04 2.98 2.77 1vvdA12 TYR 81 HD2 -0.03 -0.07 -0.03 -0.04 7.15 6.98 1vvdA12 TYR 81 HE2 -0.01 -0.05 0.06 -0.04 6.85 6.82 1vvdA12 ASN 82 H -0.08 -0.10 -0.10 -0.55 8.53 7.71 1vvdA12 ASN 82 HA -0.30 0.17 0.40 -0.75 4.76 4.28 1vvdA12 ASN 82 HB2 -0.06 -0.06 0.13 -0.04 2.88 2.85 1vvdA12 ASN 82 HB3 -0.38 0.19 -0.13 -0.04 2.79 2.43 1vvdA12 ASN 82 HD21 0.27 0.10 -0.06 -0.04 7.03 7.30 1vvdA12 ASN 82 HD22 0.19 0.01 -0.02 -0.04 7.74 7.88 1vvdA12 ASP 83 H 0.04 0.13 0.10 -0.55 8.40 8.12 1vvdA12 ASP 83 HA 0.14 0.05 0.37 -0.75 4.63 4.43 1vvdA12 ASP 83 HB2 0.16 -0.19 -0.20 -0.04 2.71 2.45 1vvdA12 ASP 83 HB3 0.39 0.06 0.25 -0.04 2.70 3.36 1vvdA12 ASN 84 H 0.10 0.02 -0.05 -0.55 8.53 8.06 1vvdA12 ASN 84 HA 0.23 0.20 0.55 -0.75 4.76 4.99 1vvdA12 ASN 84 HB2 0.10 0.06 -0.11 -0.04 2.88 2.89 1vvdA12 ASN 84 HB3 0.07 -0.03 -0.03 -0.04 2.79 2.76 1vvdA12 ASN 84 HD21 0.06 0.04 -0.03 -0.04 7.03 7.06 1vvdA12 ASN 84 HD22 0.05 -0.02 0.02 -0.04 7.74 7.76 1vvdA12 VAL 85 H 0.29 0.49 0.43 -0.55 8.24 8.89 1vvdA12 VAL 85 HA -0.00 -0.11 0.67 -0.75 4.13 3.94 1vvdA12 VAL 85 HB -0.44 -0.05 -0.10 -0.04 2.12 1.49 1vvdA12 VAL 85 HG13 -0.02 0.07 -0.11 -0.04 0.97 0.87 1vvdA12 VAL 85 HG23 -0.71 0.00 0.03 -0.04 0.95 0.23 1vvdA12 ASP 86 H -0.04 0.01 0.20 -0.55 8.40 8.02 1vvdA12 ASP 86 HA 0.12 0.16 0.73 -0.75 4.63 4.89 1vvdA12 ASP 86 HB2 0.02 -0.05 0.18 -0.04 2.71 2.82 1vvdA12 ASP 86 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1vvdA12 PHE 87 H 0.36 0.57 0.11 -0.55 8.34 8.83 1vvdA12 PHE 87 HA -0.13 0.05 0.91 -0.75 4.62 4.70 1vvdA12 PHE 87 HB2 -0.09 -0.22 0.18 -0.04 3.15 2.99 1vvdA12 PHE 87 HB3 -0.13 0.26 0.06 -0.04 3.06 3.21 1vvdA12 PHE 87 HD2 -0.10 0.08 -0.18 -0.04 7.28 7.04 1vvdA12 PHE 87 HE2 -0.18 0.03 -0.13 -0.04 7.38 7.06 1vvdA12 PHE 87 HZ -0.49 -0.09 -0.05 -0.04 7.32 6.64 1vvdA12 LYS 88 H -0.34 0.72 -0.10 -0.55 8.42 8.15 1vvdA12 LYS 88 HA -0.12 0.13 0.78 -0.75 4.32 4.35 1vvdA12 LYS 88 HB2 -0.33 -0.27 -0.09 -0.04 1.87 1.14 1vvdA12 LYS 88 HB3 -0.59 0.03 -0.04 -0.04 1.79 1.15 1vvdA12 LYS 88 HG2 -0.08 0.07 -0.02 -0.04 1.46 1.39 1vvdA12 LYS 88 HG3 -0.06 -0.05 -0.11 -0.04 1.46 1.19 1vvdA12 LYS 88 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1vvdA12 LYS 88 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 1vvdA12 LYS 88 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1vvdA12 LYS 88 HE3 -0.02 0.13 -0.07 -0.04 2.99 2.99 1vvdA12 CYS 89 H -0.07 0.13 -0.08 -0.55 8.50 7.93 1vvdA12 CYS 89 HA -0.05 -0.05 0.35 -0.75 4.58 4.08 1vvdA12 CYS 89 HB2 -0.01 -0.07 0.07 -0.04 2.97 2.92 1vvdA12 CYS 89 HB3 0.03 -0.01 -0.10 -0.04 2.97 2.84 1vvdA12 LYS 90 H 0.05 0.53 0.29 -0.55 8.42 8.74 1vvdA12 LYS 90 HA 0.16 -0.03 0.30 -0.75 4.32 4.00 1vvdA12 LYS 90 HB2 0.21 0.39 0.33 -0.04 1.87 2.75 1vvdA12 LYS 90 HB3 0.30 -0.02 0.13 -0.04 1.79 2.16 1vvdA12 LYS 90 HG2 0.28 -0.04 0.01 -0.04 1.46 1.66 1vvdA12 LYS 90 HG3 0.16 -0.11 0.09 -0.04 1.46 1.56 1vvdA12 LYS 90 HD2 0.15 -0.02 0.02 -0.04 1.69 1.79 1vvdA12 LYS 90 HD3 0.19 0.04 -0.06 -0.04 1.68 1.81 1vvdA12 LYS 90 HE2 0.09 -0.00 -0.02 -0.04 2.99 3.01 1vvdA12 LYS 90 HE3 0.19 0.01 -0.01 -0.04 2.99 3.14 1vvdA12 TYR 91 H 0.31 0.21 -0.06 -0.55 8.29 8.20 1vvdA12 TYR 91 HA -0.05 0.09 0.46 -0.75 4.56 4.31 1vvdA12 TYR 91 HB2 -0.01 0.21 -0.12 -0.04 3.06 3.10 1vvdA12 TYR 91 HB3 -0.03 -0.06 -0.15 -0.04 2.98 2.71 1vvdA12 TYR 91 HD2 -0.08 0.02 -0.00 -0.04 7.15 7.05 1vvdA12 TYR 91 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 1vvdA12 GLY 92 H -0.60 0.15 0.09 -0.55 8.43 7.53 1vvdA12 GLY 92 HA2 -0.51 -0.01 0.32 -0.51 4.01 3.30 1vvdA12 GLY 92 HA3 -0.95 0.03 0.37 -0.51 4.01 2.94 1vvdA12 TYR 93 H -0.14 0.06 -0.37 -0.55 8.29 7.29 1vvdA12 TYR 93 HA -0.07 0.20 0.82 -0.75 4.56 4.76 1vvdA12 TYR 93 HB2 -0.04 -0.24 -0.19 -0.04 3.06 2.55 1vvdA12 TYR 93 HB3 -0.04 0.04 -0.24 -0.04 2.98 2.70 1vvdA12 TYR 93 HD2 -0.02 -0.18 0.08 -0.04 7.15 6.99 1vvdA12 TYR 93 HE2 0.00 -0.12 0.01 -0.04 6.85 6.70 1vvdA12 LYS 94 H 0.10 0.62 0.15 -0.55 8.42 8.73 1vvdA12 LYS 94 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1vvdA12 LYS 94 HB2 0.01 0.03 -0.06 -0.04 1.87 1.81 1vvdA12 LYS 94 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.68 1vvdA12 LYS 94 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.14 1vvdA12 LYS 94 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.35 1vvdA12 LYS 94 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1vvdA12 LYS 94 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1vvdA12 LYS 94 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1vvdA12 LYS 94 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1vvdA12 LEU 95 H -0.01 0.16 0.05 -0.55 8.37 8.02 1vvdA12 LEU 95 HA -0.05 0.17 0.17 -0.75 4.35 3.89 1vvdA12 LEU 95 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.69 1vvdA12 LEU 95 HB3 -0.09 -0.04 -0.13 -0.04 1.64 1.34 1vvdA12 LEU 95 HG -0.02 0.00 -0.31 -0.04 1.64 1.27 1vvdA12 LEU 95 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1vvdA12 LEU 95 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 1vvdA12 SER 96 H -0.05 0.90 0.26 -0.55 8.46 9.02 1vvdA12 SER 96 HA -0.04 0.02 0.44 -0.75 4.49 4.16 1vvdA12 SER 96 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.01 1vvdA12 SER 96 HB3 -0.05 0.01 0.28 -0.04 3.93 4.13 1vvdA12 GLY 97 H -0.06 0.18 0.14 -0.55 8.43 8.14 1vvdA12 GLY 97 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 1vvdA12 GLY 97 HA3 -0.10 0.31 0.73 -0.51 4.01 4.43 1vvdA12 SER 98 H -0.16 0.06 -0.24 -0.55 8.46 7.57 1vvdA12 SER 98 HA -0.07 -0.03 0.43 -0.75 4.49 4.07 1vvdA12 SER 98 HB2 -0.10 0.13 -0.85 -0.04 3.95 3.09 1vvdA12 SER 98 HB3 -0.13 0.01 -0.15 -0.04 3.93 3.62 1vvdA12 SER 99 H -0.04 0.16 0.11 -0.55 8.46 8.15 1vvdA12 SER 99 HA -0.01 0.13 0.54 -0.75 4.49 4.40 1vvdA12 SER 99 HB2 0.03 0.08 0.22 -0.04 3.95 4.24 1vvdA12 SER 99 HB3 -0.01 -0.05 0.19 -0.04 3.93 4.02 1vvdA12 SER 100 H 0.00 0.15 -0.94 -0.55 8.46 7.12 1vvdA12 SER 100 HA 0.25 0.13 0.62 -0.75 4.49 4.73 1vvdA12 SER 100 HB2 0.09 0.01 -0.03 -0.04 3.95 3.97 1vvdA12 SER 100 HB3 0.07 -0.01 -0.43 -0.04 3.93 3.52 1vvdA12 SER 101 H 0.41 0.56 0.13 -0.55 8.46 9.02 1vvdA12 SER 101 HA 0.17 0.25 0.84 -0.75 4.49 5.00 1vvdA12 SER 101 HB2 0.45 -0.07 -0.11 -0.04 3.95 4.18 1vvdA12 SER 101 HB3 0.37 -0.02 -0.44 -0.04 3.93 3.79 1vvdA12 THR 102 H 0.28 0.79 0.22 -0.55 8.28 9.03 1vvdA12 THR 102 HA 0.48 0.21 0.81 -0.75 4.39 5.14 1vvdA12 THR 102 HB -0.02 -0.02 -0.14 -0.04 4.32 4.10 1vvdA12 THR 102 HG23 0.02 0.00 -0.57 -0.04 1.22 0.63 1vvdA12 CYS 103 H -0.25 0.73 0.20 -0.55 8.50 8.63 1vvdA12 CYS 103 HA -1.43 0.27 0.55 -0.75 4.58 3.22 1vvdA12 CYS 103 HB2 -2.10 0.00 0.13 -0.04 2.97 0.96 1vvdA12 CYS 103 HB3 -0.46 -0.08 0.10 -0.04 2.97 2.48 1vvdA12 SER 104 H -0.32 0.13 0.08 -0.55 8.46 7.81 1vvdA12 SER 104 HA -0.25 0.18 0.24 -0.75 4.49 3.90 1vvdA12 SER 104 HB2 -0.11 -0.00 0.07 -0.04 3.95 3.87 1vvdA12 SER 104 HB3 -0.13 -0.10 0.05 -0.04 3.93 3.71 1vvdA12 PRO 105 HA 0.03 0.11 0.54 -0.51 4.44 4.60 1vvdA12 PRO 105 HB2 0.03 0.01 -0.05 -0.04 2.28 2.23 1vvdA12 PRO 105 HB3 0.18 -0.01 0.02 -0.04 2.02 2.18 1vvdA12 PRO 105 HG2 0.07 0.02 0.13 -0.04 2.03 2.21 1vvdA12 PRO 105 HG3 0.32 0.01 0.12 -0.04 2.03 2.43 1vvdA12 PRO 105 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1vvdA12 PRO 105 HD3 0.01 0.26 0.26 -0.04 3.65 4.15 1vvdA12 GLY 106 H -0.05 0.15 0.24 -0.55 8.43 8.22 1vvdA12 GLY 106 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1vvdA12 GLY 106 HA3 -0.05 0.18 0.80 -0.51 4.01 4.43 1vvdA12 ASN 107 H -0.11 0.20 -0.01 -0.55 8.53 8.06 1vvdA12 ASN 107 HA -0.16 0.22 0.58 -0.75 4.76 4.64 1vvdA12 ASN 107 HB2 -0.05 0.12 0.50 -0.04 2.88 3.42 1vvdA12 ASN 107 HB3 -0.06 -0.17 -0.10 -0.04 2.79 2.43 1vvdA12 ASN 107 HD21 -0.03 -0.04 -0.14 -0.04 7.03 6.79 1vvdA12 ASN 107 HD22 -0.04 -0.11 -0.14 -0.04 7.74 7.41 1vvdA12 THR 108 H -0.41 0.29 0.16 -0.55 8.28 7.77 1vvdA12 THR 108 HA -0.09 0.05 0.35 -0.75 4.39 3.95 1vvdA12 THR 108 HB -0.07 -0.14 -0.05 -0.04 4.32 4.02 1vvdA12 THR 108 HG23 -0.01 0.06 0.07 -0.04 1.22 1.31 1vvdA12 TRP 109 H 0.08 0.16 -0.05 -0.55 7.97 7.61 1vvdA12 TRP 109 HA -0.03 0.22 0.57 -0.75 4.62 4.63 1vvdA12 TRP 109 HB2 0.01 -0.07 -0.04 -0.04 3.23 3.09 1vvdA12 TRP 109 HB3 0.05 0.08 0.02 -0.04 3.23 3.34 1vvdA12 TRP 109 HD1 0.00 0.02 -0.48 -0.04 7.22 6.72 1vvdA12 TRP 109 HE1 -0.28 -0.13 -0.16 -0.04 10.20 9.59 1vvdA12 TRP 109 HE3 0.01 0.02 -0.44 -0.04 7.59 7.14 1vvdA12 TRP 109 HZ2 -2.89 -0.02 -0.05 -0.04 7.44 4.43 1vvdA12 TRP 109 HZ3 -0.04 0.11 0.10 -0.04 7.13 7.25 1vvdA12 TRP 109 HH2 -0.21 0.08 0.12 -0.04 7.19 7.14 1vvdA12 LYS 110 H 0.06 0.32 0.16 -0.55 8.42 8.41 1vvdA12 LYS 110 HA 0.07 -0.03 0.54 -0.75 4.32 4.15 1vvdA12 LYS 110 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 1vvdA12 LYS 110 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1vvdA12 LYS 110 HG2 0.01 0.00 -0.19 -0.04 1.46 1.25 1vvdA12 LYS 110 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.27 1vvdA12 LYS 110 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1vvdA12 LYS 110 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1vvdA12 LYS 110 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1vvdA12 LYS 110 HE3 -0.04 -0.01 -0.15 -0.04 2.99 2.75 1vvdA12 PRO 111 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 1vvdA12 PRO 111 HB2 -0.02 0.11 0.04 -0.04 2.28 2.38 1vvdA12 PRO 111 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1vvdA12 PRO 111 HG2 -0.03 0.09 -0.07 -0.04 2.03 1.98 1vvdA12 PRO 111 HG3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1vvdA12 PRO 111 HD2 0.06 0.21 0.36 -0.04 3.68 4.27 1vvdA12 PRO 111 HD3 0.04 0.04 0.25 -0.04 3.65 3.94 1vvdA12 GLU 112 H 0.00 0.00 0.12 -0.55 8.60 8.18 1vvdA12 GLU 112 HA 0.03 -0.01 0.42 -0.75 4.29 3.97 1vvdA12 GLU 112 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1vvdA12 GLU 112 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.03 1vvdA12 GLU 112 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 1vvdA12 GLU 112 HG3 -0.05 -0.00 -0.03 -0.04 2.34 2.22 1vvdA12 LEU 113 H 0.01 -0.02 0.21 -0.55 8.37 8.01 1vvdA12 LEU 113 HA -0.44 0.07 0.34 -0.75 4.35 3.56 1vvdA12 LEU 113 HB2 -0.02 -0.16 0.18 -0.04 1.64 1.59 1vvdA12 LEU 113 HB3 -0.12 0.07 0.01 -0.04 1.64 1.56 1vvdA12 LEU 113 HG 0.04 0.14 -0.12 -0.04 1.64 1.66 1vvdA12 LEU 113 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1vvdA12 LEU 113 HD23 0.06 -0.11 0.05 -0.04 0.89 0.86 1vvdA12 PRO 114 HA -0.21 0.03 0.22 -0.51 4.44 3.97 1vvdA12 PRO 114 HB2 -0.21 -0.13 -0.27 -0.04 2.28 1.63 1vvdA12 PRO 114 HB3 -0.30 -0.18 -0.36 -0.04 2.02 1.13 1vvdA12 PRO 114 HG2 -0.61 0.04 -0.08 -0.04 2.03 1.34 1vvdA12 PRO 114 HG3 -1.11 0.10 0.12 -0.04 2.03 1.10 1vvdA12 PRO 114 HD2 -1.46 0.08 0.10 -0.04 3.68 2.35 1vvdA12 PRO 114 HD3 -1.47 0.22 0.14 -0.04 3.65 2.50 1vvdA12 LYS 115 H -0.11 0.05 -0.26 -0.55 8.42 7.55 1vvdA12 LYS 115 HA -0.07 0.06 0.86 -0.75 4.32 4.42 1vvdA12 LYS 115 HB2 -0.07 0.14 -0.08 -0.04 1.87 1.82 1vvdA12 LYS 115 HB3 -0.06 -0.08 0.27 -0.04 1.79 1.88 1vvdA12 LYS 115 HG2 -0.06 -0.07 -0.08 -0.04 1.46 1.21 1vvdA12 LYS 115 HG3 -0.07 0.04 -0.11 -0.04 1.46 1.27 1vvdA12 LYS 115 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 1vvdA12 LYS 115 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1vvdA12 LYS 115 HE2 -0.04 0.10 -0.03 -0.04 2.99 2.98 1vvdA12 LYS 115 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.85 1vvdA12 CYS 116 H -0.05 0.22 -0.08 -0.55 8.50 8.05 1vvdA12 CYS 116 HA -0.01 0.08 0.14 -0.75 4.58 4.04 1vvdA12 CYS 116 HB2 -0.01 -0.17 -0.29 -0.04 2.97 2.46 1vvdA12 CYS 116 HB3 -0.08 0.07 0.19 -0.04 2.97 3.11 1vvdA12 VAL 117 H -0.03 0.90 0.74 -0.55 8.24 9.30 1vvdA12 VAL 117 HA -0.14 0.10 0.59 -0.75 4.13 3.93 1vvdA12 VAL 117 HB -0.03 -0.17 0.16 -0.04 2.12 2.04 1vvdA12 VAL 117 HG13 -0.06 0.02 0.02 -0.04 0.97 0.91 1vvdA12 VAL 117 HG23 -0.02 0.01 0.16 -0.04 0.95 1.05 1vvdA12 ARG 118 H -0.01 0.11 0.11 -0.55 8.46 8.11 1vvdA12 ARG 118 HA 0.21 0.25 0.86 -0.75 4.34 4.90 1vvdA12 ARG 118 HB2 0.19 0.03 0.11 -0.04 1.90 2.18 1vvdA12 ARG 118 HB3 0.41 0.15 -0.07 -0.04 1.80 2.24 1vvdA12 ARG 118 HG2 -0.03 -0.06 0.09 -0.04 1.67 1.63 1vvdA12 ARG 118 HG3 0.03 -0.01 0.10 -0.04 1.67 1.75 1vvdA12 ARG 118 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1vvdA12 ARG 118 HD3 0.17 0.06 0.02 -0.04 3.22 3.43