============================================================================= 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 1.532 -12.775 -20.890 -99.200 -91.000 TYR 17 0.840 3.438 -0.521 -21.959 -99.200 -91.000 PHE 20 1.000 -10.339 -8.672 -22.803 -99.200 -91.000 TYR 21 0.840 -2.035 -7.599 -27.193 -99.200 -91.000 TYR 29 0.840 4.512 -15.223 -25.633 -99.200 -91.000 TYR 35 0.840 16.895 -19.142 -19.570 -99.200 -91.000 TRP 50 1.040 -2.512 -14.853 -27.567 -99.200 -91.000 TRP6 50 1.020 -1.453 -12.779 -28.127 -99.200 -91.000 HIS 63 0.900 36.049 -17.878 -29.152 -99.200 -91.000 TYR 70 0.840 41.362 -11.740 -38.330 -99.200 -91.000 PHE 75 1.000 36.559 -12.670 -30.844 -99.200 -91.000 TYR 79 0.840 31.341 -14.157 -30.064 -99.200 -91.000 TYR 81 0.840 18.405 -13.213 -31.575 -99.200 -91.000 PHE 87 1.000 33.763 -14.855 -39.589 -99.200 -91.000 TYR 91 0.840 47.196 -8.974 -45.704 -99.200 -91.000 TYR 93 0.840 45.184 -17.304 -48.532 -99.200 -91.000 TRP 109 1.040 30.258 -17.726 -34.067 -99.200 -91.000 TRP6 109 1.020 29.589 -15.433 -33.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvcA1 VAL 1 HA 0.01 -0.05 0.21 -0.75 4.13 3.54 1vvcA1 VAL 1 HB -0.01 -0.06 -0.05 -0.04 2.12 1.96 1vvcA1 VAL 1 HG13 -0.03 -0.00 -0.34 -0.04 0.97 0.56 1vvcA1 VAL 1 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1vvcA1 LYS 2 H 0.01 0.19 0.16 -0.55 8.42 8.22 1vvcA1 LYS 2 HA 0.04 0.13 0.84 -0.75 4.32 4.58 1vvcA1 LYS 2 HB2 0.09 0.02 0.00 -0.04 1.87 1.94 1vvcA1 LYS 2 HB3 0.16 -0.15 0.06 -0.04 1.79 1.83 1vvcA1 LYS 2 HG2 0.18 -0.05 0.00 -0.04 1.46 1.56 1vvcA1 LYS 2 HG3 0.09 0.24 -0.68 -0.04 1.46 1.07 1vvcA1 LYS 2 HD2 0.23 -0.03 -0.07 -0.04 1.69 1.78 1vvcA1 LYS 2 HD3 0.24 -0.03 -0.05 -0.04 1.68 1.80 1vvcA1 LYS 2 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 1vvcA1 LYS 2 HE3 0.07 0.10 -0.12 -0.04 2.99 3.00 1vvcA1 CYS 3 H 0.03 -0.13 0.19 -0.55 8.50 8.04 1vvcA1 CYS 3 HA -0.06 0.25 0.85 -0.75 4.58 4.87 1vvcA1 CYS 3 HB2 -0.15 -0.06 -0.29 -0.04 2.97 2.44 1vvcA1 CYS 3 HB3 -0.29 0.03 -0.08 -0.04 2.97 2.58 1vvcA1 GLN 4 H -0.06 0.16 0.01 -0.55 8.47 8.03 1vvcA1 GLN 4 HA -0.43 0.09 0.65 -0.75 4.36 3.91 1vvcA1 GLN 4 HB2 -0.07 0.11 0.03 -0.04 2.15 2.18 1vvcA1 GLN 4 HB3 -0.29 0.00 0.17 -0.04 2.02 1.86 1vvcA1 GLN 4 HG2 -0.58 0.01 0.03 -0.04 2.40 1.82 1vvcA1 GLN 4 HG3 -0.48 -0.20 0.02 -0.04 2.39 1.68 1vvcA1 GLN 4 HE21 -0.05 -0.08 -0.03 -0.04 6.97 6.77 1vvcA1 GLN 4 HE22 -0.01 0.05 0.01 -0.04 7.69 7.71 1vvcA1 SER 5 H -0.00 0.26 0.31 -0.55 8.46 8.48 1vvcA1 SER 5 HA 0.28 -0.04 0.26 -0.75 4.49 4.24 1vvcA1 SER 5 HB2 0.10 -0.07 0.28 -0.04 3.95 4.22 1vvcA1 SER 5 HB3 0.21 0.04 0.02 -0.04 3.93 4.15 1vvcA1 PRO 6 HA -0.84 0.07 0.39 -0.51 4.44 3.54 1vvcA1 PRO 6 HB2 -0.66 0.20 -0.07 -0.04 2.28 1.72 1vvcA1 PRO 6 HB3 -2.24 -0.08 0.01 -0.04 2.02 -0.33 1vvcA1 PRO 6 HG2 -0.44 0.04 -0.08 -0.04 2.03 1.50 1vvcA1 PRO 6 HG3 -0.55 -0.07 -0.08 -0.04 2.03 1.29 1vvcA1 PRO 6 HD2 0.21 0.03 0.11 -0.04 3.68 3.99 1vvcA1 PRO 6 HD3 -0.12 0.10 0.02 -0.04 3.65 3.61 1vvcA1 PRO 7 HA -0.30 0.06 0.44 -0.51 4.44 4.13 1vvcA1 PRO 7 HB2 -0.16 0.08 0.07 -0.04 2.28 2.23 1vvcA1 PRO 7 HB3 -0.13 -0.01 0.10 -0.04 2.02 1.94 1vvcA1 PRO 7 HG2 -0.15 0.10 -0.00 -0.04 2.03 1.94 1vvcA1 PRO 7 HG3 -0.07 0.00 0.06 -0.04 2.03 1.97 1vvcA1 PRO 7 HD2 -0.43 0.05 0.14 -0.04 3.68 3.40 1vvcA1 PRO 7 HD3 -0.26 0.13 0.17 -0.04 3.65 3.65 1vvcA1 SER 8 H -0.17 0.01 0.12 -0.55 8.46 7.87 1vvcA1 SER 8 HA -0.25 0.08 0.37 -0.75 4.49 3.94 1vvcA1 SER 8 HB2 -0.13 0.10 0.17 -0.04 3.95 4.04 1vvcA1 SER 8 HB3 -0.09 -0.04 0.13 -0.04 3.93 3.88 1vvcA1 ILE 9 H -0.22 0.55 0.20 -0.55 8.25 8.23 1vvcA1 ILE 9 HA -0.11 0.14 0.65 -0.75 4.18 4.12 1vvcA1 ILE 9 HB -0.01 -0.09 0.10 -0.04 1.89 1.84 1vvcA1 ILE 9 HG12 -1.07 0.05 -0.30 -0.04 1.49 0.12 1vvcA1 ILE 9 HG13 -0.33 0.12 -0.24 -0.04 1.21 0.72 1vvcA1 ILE 9 HG23 0.01 0.04 -0.14 -0.04 0.93 0.81 1vvcA1 ILE 9 HD13 0.05 0.05 -0.24 -0.04 0.88 0.70 1vvcA1 SER 10 H -0.03 0.22 0.12 -0.55 8.46 8.22 1vvcA1 SER 10 HA -0.06 0.01 0.37 -0.75 4.49 4.06 1vvcA1 SER 10 HB2 -0.01 -0.18 0.25 -0.04 3.95 3.96 1vvcA1 SER 10 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 1vvcA1 ASN 11 H -0.11 0.09 0.33 -0.55 8.53 8.30 1vvcA1 ASN 11 HA -0.16 -0.04 0.39 -0.75 4.76 4.19 1vvcA1 ASN 11 HB2 -0.25 -0.02 -0.41 -0.04 2.88 2.16 1vvcA1 ASN 11 HB3 -0.54 -0.01 0.23 -0.04 2.79 2.43 1vvcA1 ASN 11 HD21 -0.36 -0.01 0.08 -0.04 7.03 6.70 1vvcA1 ASN 11 HD22 -0.14 -0.02 0.04 -0.04 7.74 7.58 1vvcA1 GLY 12 H -0.14 0.34 -0.94 -0.55 8.43 7.15 1vvcA1 GLY 12 HA2 -0.13 -0.05 0.92 -0.51 4.01 4.24 1vvcA1 GLY 12 HA3 -0.10 0.11 0.24 -0.51 4.01 3.74 1vvcA1 ARG 13 H -0.10 0.28 -0.21 -0.55 8.46 7.88 1vvcA1 ARG 13 HA -0.14 0.14 0.74 -0.75 4.34 4.33 1vvcA1 ARG 13 HB2 -0.11 -0.02 -0.09 -0.04 1.90 1.65 1vvcA1 ARG 13 HB3 -0.16 -0.05 0.02 -0.04 1.80 1.57 1vvcA1 ARG 13 HG2 -0.12 0.01 -0.05 -0.04 1.67 1.46 1vvcA1 ARG 13 HG3 -0.11 0.05 -0.05 -0.04 1.67 1.52 1vvcA1 ARG 13 HD2 -0.11 0.01 -0.45 -0.04 3.22 2.64 1vvcA1 ARG 13 HD3 -0.09 -0.00 -0.20 -0.04 3.22 2.88 1vvcA1 HIS 14 H -0.26 0.21 0.04 -0.55 8.41 7.86 1vvcA1 HIS 14 HA -0.05 0.05 0.70 -0.75 4.63 4.57 1vvcA1 HIS 14 HB2 -0.13 -0.05 -0.12 -0.04 3.26 2.93 1vvcA1 HIS 14 HB3 -0.73 0.13 -0.46 -0.04 3.20 2.10 1vvcA1 HIS 14 HD2 -0.26 -0.14 -0.21 -0.04 6.97 6.32 1vvcA1 HIS 14 HE1 -0.08 -0.17 -0.04 -0.04 7.75 7.42 1vvcA1 ASN 15 H -0.02 0.36 -0.01 -0.55 8.53 8.31 1vvcA1 ASN 15 HA -0.16 0.09 0.68 -0.75 4.76 4.62 1vvcA1 ASN 15 HB2 -0.16 -0.08 -0.13 -0.04 2.88 2.46 1vvcA1 ASN 15 HB3 -0.18 0.04 0.05 -0.04 2.79 2.66 1vvcA1 ASN 15 HD21 -0.16 -0.01 0.00 -0.04 7.03 6.83 1vvcA1 ASN 15 HD22 -0.16 -0.02 -0.04 -0.04 7.74 7.48 1vvcA1 GLY 16 H 0.09 0.11 0.07 -0.55 8.43 8.16 1vvcA1 GLY 16 HA2 0.03 0.19 0.81 -0.51 4.01 4.54 1vvcA1 GLY 16 HA3 0.23 0.02 0.38 -0.51 4.01 4.14 1vvcA1 TYR 17 H 0.16 -0.03 0.17 -0.55 8.29 8.04 1vvcA1 TYR 17 HA 0.03 0.05 0.28 -0.75 4.56 4.17 1vvcA1 TYR 17 HB2 0.08 -0.04 -0.66 -0.04 3.06 2.40 1vvcA1 TYR 17 HB3 0.04 -0.05 0.18 -0.04 2.98 3.12 1vvcA1 TYR 17 HD2 0.03 -0.06 0.07 -0.04 7.15 7.15 1vvcA1 TYR 17 HE2 0.02 -0.04 0.04 -0.04 6.85 6.82 1vvcA1 GLU 18 H 0.06 0.10 0.25 -0.55 8.60 8.46 1vvcA1 GLU 18 HA 0.04 0.11 0.49 -0.75 4.29 4.18 1vvcA1 GLU 18 HB2 -0.15 -0.08 0.15 -0.04 2.09 1.97 1vvcA1 GLU 18 HB3 -0.03 0.24 0.03 -0.04 1.99 2.19 1vvcA1 GLU 18 HG2 -0.21 -0.24 -0.10 -0.04 2.34 1.74 1vvcA1 GLU 18 HG3 -1.17 0.16 -0.20 -0.04 2.34 1.09 1vvcA1 ASP 19 H 0.04 0.09 0.21 -0.55 8.40 8.20 1vvcA1 ASP 19 HA 0.05 0.21 0.96 -0.75 4.63 5.10 1vvcA1 ASP 19 HB2 0.29 -0.01 0.13 -0.04 2.71 3.07 1vvcA1 ASP 19 HB3 0.19 0.02 0.09 -0.04 2.70 2.95 1vvcA1 PHE 20 H 0.19 -0.00 0.19 -0.55 8.34 8.16 1vvcA1 PHE 20 HA 0.06 0.16 0.82 -0.75 4.62 4.90 1vvcA1 PHE 20 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.21 1vvcA1 PHE 20 HB3 0.01 0.01 -0.04 -0.04 3.06 3.00 1vvcA1 PHE 20 HD2 0.02 -0.10 -0.13 -0.04 7.28 7.02 1vvcA1 PHE 20 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1vvcA1 PHE 20 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1vvcA1 TYR 21 H 0.15 0.48 0.19 -0.55 8.29 8.57 1vvcA1 TYR 21 HA 0.12 0.18 0.81 -0.75 4.56 4.91 1vvcA1 TYR 21 HB2 0.28 0.39 -0.09 -0.04 3.06 3.60 1vvcA1 TYR 21 HB3 -0.16 -0.10 -0.15 -0.04 2.98 2.54 1vvcA1 TYR 21 HD2 0.43 0.06 -0.12 -0.04 7.15 7.48 1vvcA1 TYR 21 HE2 0.20 -0.04 -0.05 -0.04 6.85 6.92 1vvcA1 THR 22 H 0.13 -0.19 0.15 -0.55 8.28 7.82 1vvcA1 THR 22 HA 0.03 -0.14 0.44 -0.75 4.39 3.96 1vvcA1 THR 22 HB 0.03 0.10 0.12 -0.04 4.32 4.53 1vvcA1 THR 22 HG23 0.13 -0.00 -0.05 -0.04 1.22 1.25 1vvcA1 ASP 23 H -0.02 0.27 0.36 -0.55 8.40 8.46 1vvcA1 ASP 23 HA -0.21 0.22 0.72 -0.75 4.63 4.60 1vvcA1 ASP 23 HB2 -0.09 -0.12 -0.12 -0.04 2.71 2.35 1vvcA1 ASP 23 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.66 1vvcA1 GLY 24 H -0.15 0.19 0.39 -0.55 8.43 8.31 1vvcA1 GLY 24 HA2 -0.08 -0.01 0.31 -0.51 4.01 3.72 1vvcA1 GLY 24 HA3 -0.05 0.04 0.48 -0.51 4.01 3.96 1vvcA1 SER 25 H -0.22 0.19 -0.40 -0.55 8.46 7.48 1vvcA1 SER 25 HA -0.07 0.16 0.66 -0.75 4.49 4.49 1vvcA1 SER 25 HB2 -0.68 -0.08 -0.09 -0.04 3.95 3.07 1vvcA1 SER 25 HB3 0.18 0.03 0.07 -0.04 3.93 4.17 1vvcA1 VAL 26 H -0.37 0.22 0.14 -0.55 8.24 7.67 1vvcA1 VAL 26 HA 0.09 0.22 0.44 -0.75 4.13 4.14 1vvcA1 VAL 26 HB -0.03 -0.10 -0.09 -0.04 2.12 1.86 1vvcA1 VAL 26 HG13 -0.01 -0.08 -0.21 -0.04 0.97 0.63 1vvcA1 VAL 26 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1vvcA1 VAL 27 H 0.00 0.30 0.03 -0.55 8.24 8.03 1vvcA1 VAL 27 HA 0.04 0.15 0.81 -0.75 4.13 4.37 1vvcA1 VAL 27 HB -0.41 -0.04 -0.02 -0.04 2.12 1.61 1vvcA1 VAL 27 HG13 0.21 0.04 -0.34 -0.04 0.97 0.83 1vvcA1 VAL 27 HG23 -0.05 0.01 -0.39 -0.04 0.95 0.48 1vvcA1 THR 28 H 0.04 0.19 0.01 -0.55 8.28 7.97 1vvcA1 THR 28 HA -0.02 0.07 0.35 -0.75 4.39 4.03 1vvcA1 THR 28 HB 0.01 0.01 0.02 -0.04 4.32 4.31 1vvcA1 THR 28 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 1vvcA1 TYR 29 H 0.02 0.18 0.19 -0.55 8.29 8.14 1vvcA1 TYR 29 HA -0.04 -0.05 0.53 -0.75 4.56 4.24 1vvcA1 TYR 29 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.02 1vvcA1 TYR 29 HB3 -0.06 0.09 -0.10 -0.04 2.98 2.86 1vvcA1 TYR 29 HD2 -0.09 -0.06 -0.17 -0.04 7.15 6.79 1vvcA1 TYR 29 HE2 -0.35 -0.06 -0.11 -0.04 6.85 6.29 1vvcA1 SER 30 H 0.00 0.02 -0.23 -0.55 8.46 7.71 1vvcA1 SER 30 HA -0.01 0.07 0.34 -0.75 4.49 4.13 1vvcA1 SER 30 HB2 -0.07 -0.09 -0.13 -0.04 3.95 3.61 1vvcA1 SER 30 HB3 -0.05 0.05 0.02 -0.04 3.93 3.90 1vvcA1 CYS 31 H -0.02 0.16 0.15 -0.55 8.50 8.23 1vvcA1 CYS 31 HA -0.07 0.16 0.93 -0.75 4.58 4.85 1vvcA1 CYS 31 HB2 0.01 0.00 -0.01 -0.04 2.97 2.94 1vvcA1 CYS 31 HB3 0.05 0.02 -0.09 -0.04 2.97 2.91 1vvcA1 ASN 32 H -0.18 0.36 0.20 -0.55 8.53 8.37 1vvcA1 ASN 32 HA -0.05 -0.04 0.40 -0.75 4.76 4.31 1vvcA1 ASN 32 HB2 -0.59 0.17 0.22 -0.04 2.88 2.63 1vvcA1 ASN 32 HB3 -0.00 0.02 -0.11 -0.04 2.79 2.65 1vvcA1 ASN 32 HD21 -0.10 0.01 0.00 -0.04 7.03 6.90 1vvcA1 ASN 32 HD22 -0.09 -0.05 0.02 -0.04 7.74 7.58 1vvcA1 SER 33 H 0.03 0.07 0.16 -0.55 8.46 8.18 1vvcA1 SER 33 HA 0.04 0.01 0.41 -0.75 4.49 4.19 1vvcA1 SER 33 HB2 0.03 -0.03 0.22 -0.04 3.95 4.12 1vvcA1 SER 33 HB3 0.02 0.02 0.06 -0.04 3.93 4.00 1vvcA1 GLY 34 H 0.04 0.13 0.26 -0.55 8.43 8.31 1vvcA1 GLY 34 HA2 -0.04 -0.06 0.30 -0.51 4.01 3.70 1vvcA1 GLY 34 HA3 -0.05 0.17 0.82 -0.51 4.01 4.44 1vvcA1 TYR 35 H 0.16 0.36 0.11 -0.55 8.29 8.37 1vvcA1 TYR 35 HA -0.03 0.23 0.92 -0.75 4.56 4.93 1vvcA1 TYR 35 HB2 -0.03 0.17 0.01 -0.04 3.06 3.17 1vvcA1 TYR 35 HB3 -0.03 -0.06 -0.28 -0.04 2.98 2.57 1vvcA1 TYR 35 HD2 -0.02 0.02 -0.43 -0.04 7.15 6.68 1vvcA1 TYR 35 HE2 -0.02 -0.06 -0.08 -0.04 6.85 6.64 1vvcA1 SER 36 H 0.02 0.69 0.23 -0.55 8.46 8.85 1vvcA1 SER 36 HA -0.06 0.06 0.60 -0.75 4.49 4.33 1vvcA1 SER 36 HB2 -0.01 -0.15 -0.01 -0.04 3.95 3.75 1vvcA1 SER 36 HB3 0.01 -0.00 -0.18 -0.04 3.93 3.72 1vvcA1 LEU 37 H -0.19 0.10 0.11 -0.55 8.37 7.84 1vvcA1 LEU 37 HA -0.03 0.36 0.69 -0.75 4.35 4.61 1vvcA1 LEU 37 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1vvcA1 LEU 37 HB3 -0.17 -0.08 0.17 -0.04 1.64 1.52 1vvcA1 LEU 37 HG -0.04 0.06 -0.36 -0.04 1.64 1.25 1vvcA1 LEU 37 HD13 0.02 -0.06 -0.13 -0.04 0.93 0.72 1vvcA1 LEU 37 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.64 1vvcA1 ILE 38 H -0.00 0.91 0.40 -0.55 8.25 9.00 1vvcA1 ILE 38 HA 0.06 0.12 0.71 -0.75 4.18 4.33 1vvcA1 ILE 38 HB 0.04 -0.05 0.05 -0.04 1.89 1.90 1vvcA1 ILE 38 HG12 0.04 0.17 0.09 -0.04 1.49 1.74 1vvcA1 ILE 38 HG13 0.05 -0.03 -0.07 -0.04 1.21 1.13 1vvcA1 ILE 38 HG23 0.12 0.00 0.04 -0.04 0.93 1.06 1vvcA1 ILE 38 HD13 0.06 0.02 -0.48 -0.04 0.88 0.44 1vvcA1 GLY 39 H 0.09 0.15 0.19 -0.55 8.43 8.32 1vvcA1 GLY 39 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1vvcA1 GLY 39 HA3 0.01 0.18 0.87 -0.51 4.01 4.56 1vvcA1 ASN 40 H -0.01 0.14 0.05 -0.55 8.53 8.16 1vvcA1 ASN 40 HA 0.01 0.01 0.43 -0.75 4.76 4.46 1vvcA1 ASN 40 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 1vvcA1 ASN 40 HB3 -0.03 0.20 -0.04 -0.04 2.79 2.88 1vvcA1 ASN 40 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1vvcA1 ASN 40 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.66 1vvcA1 SER 41 H 0.00 0.10 0.10 -0.55 8.46 8.12 1vvcA1 SER 41 HA -0.03 0.11 0.37 -0.75 4.49 4.18 1vvcA1 SER 41 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 1vvcA1 SER 41 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1vvcA1 GLY 42 H -0.07 0.80 -0.39 -0.55 8.43 8.22 1vvcA1 GLY 42 HA2 -0.07 -0.07 -0.42 -0.51 4.01 2.94 1vvcA1 GLY 42 HA3 -0.03 0.09 0.36 -0.51 4.01 3.91 1vvcA1 VAL 43 H -0.25 0.76 0.33 -0.55 8.24 8.54 1vvcA1 VAL 43 HA -0.17 0.38 0.49 -0.75 4.13 4.07 1vvcA1 VAL 43 HB -0.03 -0.14 -0.02 -0.04 2.12 1.89 1vvcA1 VAL 43 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 1vvcA1 VAL 43 HG23 -1.50 -0.01 0.13 -0.04 0.95 -0.46 1vvcA1 LEU 44 H 0.17 0.28 0.15 -0.55 8.37 8.43 1vvcA1 LEU 44 HA -0.02 0.46 0.92 -0.75 4.35 4.95 1vvcA1 LEU 44 HB2 -0.02 0.10 -0.12 -0.04 1.64 1.56 1vvcA1 LEU 44 HB3 -0.00 0.08 0.16 -0.04 1.64 1.83 1vvcA1 LEU 44 HG -0.10 -0.09 -0.39 -0.04 1.64 1.02 1vvcA1 LEU 44 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 1vvcA1 LEU 44 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1vvcA1 CYS 45 H -0.55 0.33 -0.22 -0.55 8.50 7.51 1vvcA1 CYS 45 HA -0.64 0.08 0.37 -0.75 4.58 3.63 1vvcA1 CYS 45 HB2 -3.59 0.02 -0.13 -0.04 2.97 -0.77 1vvcA1 CYS 45 HB3 -1.09 0.01 -0.13 -0.04 2.97 1.71 1vvcA1 SER 46 H -0.23 0.47 0.02 -0.55 8.46 8.17 1vvcA1 SER 46 HA -0.16 -0.16 1.03 -0.75 4.49 4.44 1vvcA1 SER 46 HB2 -0.11 0.11 -0.12 -0.04 3.95 3.79 1vvcA1 SER 46 HB3 -0.08 0.07 0.15 -0.04 3.93 4.03 1vvcA1 GLY 47 H -0.13 0.14 0.09 -0.55 8.43 7.98 1vvcA1 GLY 47 HA2 -0.06 0.05 0.25 -0.51 4.01 3.74 1vvcA1 GLY 47 HA3 -0.07 0.24 0.81 -0.51 4.01 4.48 1vvcA1 GLY 48 H -0.17 0.04 -0.12 -0.55 8.43 7.64 1vvcA1 GLY 48 HA2 -0.15 0.16 0.17 -0.51 4.01 3.68 1vvcA1 GLY 48 HA3 -0.07 0.07 0.46 -0.51 4.01 3.97 1vvcA1 GLU 49 H -0.21 -0.06 -0.54 -0.55 8.60 7.25 1vvcA1 GLU 49 HA -0.01 0.14 0.68 -0.75 4.29 4.35 1vvcA1 GLU 49 HB2 -0.05 0.01 -0.11 -0.04 2.09 1.89 1vvcA1 GLU 49 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 1vvcA1 GLU 49 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.35 1vvcA1 GLU 49 HG3 -0.04 0.11 -0.70 -0.04 2.34 1.68 1vvcA1 TRP 50 H 0.08 0.14 -0.04 -0.55 7.97 7.60 1vvcA1 TRP 50 HA -0.05 -0.07 0.15 -0.75 4.62 3.90 1vvcA1 TRP 50 HB2 -0.00 0.02 0.06 -0.04 3.23 3.26 1vvcA1 TRP 50 HB3 -0.02 0.03 -0.11 -0.04 3.23 3.10 1vvcA1 TRP 50 HD1 -0.02 0.02 -0.03 -0.04 7.22 7.15 1vvcA1 TRP 50 HE1 0.01 0.34 -0.26 -0.04 10.20 10.26 1vvcA1 TRP 50 HE3 -0.13 -0.04 -0.25 -0.04 7.59 7.13 1vvcA1 TRP 50 HZ2 0.34 0.14 -0.32 -0.04 7.44 7.57 1vvcA1 TRP 50 HZ3 -0.27 -0.07 -0.51 -0.04 7.13 6.24 1vvcA1 TRP 50 HH2 -0.81 0.03 -0.37 -0.04 7.19 6.00 1vvcA1 SER 51 H 0.15 0.22 0.15 -0.55 8.46 8.44 1vvcA1 SER 51 HA 0.07 0.13 0.80 -0.75 4.49 4.74 1vvcA1 SER 51 HB2 0.02 0.11 -0.02 -0.04 3.95 4.01 1vvcA1 SER 51 HB3 -0.00 0.09 0.15 -0.04 3.93 4.14 1vvcA1 ASP 52 H 0.02 0.12 0.15 -0.55 8.40 8.14 1vvcA1 ASP 52 HA -0.00 0.02 0.37 -0.75 4.63 4.26 1vvcA1 ASP 52 HB2 -0.00 -0.07 -0.43 -0.04 2.71 2.16 1vvcA1 ASP 52 HB3 -0.02 0.08 0.36 -0.04 2.70 3.09 1vvcA1 PRO 53 HA -0.23 0.12 0.59 -0.51 4.44 4.42 1vvcA1 PRO 53 HB2 0.09 0.11 -0.01 -0.04 2.28 2.43 1vvcA1 PRO 53 HB3 0.05 -0.00 -0.03 -0.04 2.02 1.99 1vvcA1 PRO 53 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1vvcA1 PRO 53 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 1vvcA1 PRO 53 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1vvcA1 PRO 53 HD3 0.02 -0.09 0.17 -0.04 3.65 3.70 1vvcA1 PRO 54 HA -0.00 0.04 0.62 -0.51 4.44 4.59 1vvcA1 PRO 54 HB2 -0.00 -0.01 -0.16 -0.04 2.28 2.07 1vvcA1 PRO 54 HB3 -0.03 -0.09 -0.17 -0.04 2.02 1.68 1vvcA1 PRO 54 HG2 0.02 0.00 -0.04 -0.04 2.03 1.97 1vvcA1 PRO 54 HG3 -0.11 0.08 0.04 -0.04 2.03 2.00 1vvcA1 PRO 54 HD2 -0.35 0.03 0.20 -0.04 3.68 3.51 1vvcA1 PRO 54 HD3 -0.25 0.25 0.23 -0.04 3.65 3.85 1vvcA1 THR 55 H 0.02 0.74 0.40 -0.55 8.28 8.89 1vvcA1 THR 55 HA 0.04 0.13 0.92 -0.75 4.39 4.73 1vvcA1 THR 55 HB 0.04 -0.03 -0.04 -0.04 4.32 4.24 1vvcA1 THR 55 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1vvcA1 CYS 56 H 0.01 0.17 0.06 -0.55 8.50 8.19 1vvcA1 CYS 56 HA 0.05 0.38 0.75 -0.75 4.58 5.01 1vvcA1 CYS 56 HB2 -0.08 0.41 0.13 -0.04 2.97 3.39 1vvcA1 CYS 56 HB3 -0.03 -0.15 0.06 -0.04 2.97 2.80 1vvcA1 GLN 57 H 0.10 0.46 -0.05 -0.55 8.47 8.43 1vvcA1 GLN 57 HA 0.38 0.22 0.82 -0.75 4.36 5.02 1vvcA1 GLN 57 HB2 0.06 0.04 0.01 -0.04 2.15 2.21 1vvcA1 GLN 57 HB3 0.08 0.00 0.13 -0.04 2.02 2.19 1vvcA1 GLN 57 HG2 0.06 -0.01 -0.33 -0.04 2.40 2.08 1vvcA1 GLN 57 HG3 0.05 0.04 -0.09 -0.04 2.39 2.34 1vvcA1 GLN 57 HE21 0.04 0.01 -0.04 -0.04 6.97 6.95 1vvcA1 GLN 57 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1vvcA1 ILE 58 H 0.00 0.20 0.16 -0.55 8.25 8.06 1vvcA1 ILE 58 HA -0.17 0.19 1.03 -0.75 4.18 4.47 1vvcA1 ILE 58 HB -0.11 -0.03 0.08 -0.04 1.89 1.78 1vvcA1 ILE 58 HG12 -0.23 0.06 -0.01 -0.04 1.49 1.27 1vvcA1 ILE 58 HG13 -0.28 -0.04 -0.25 -0.04 1.21 0.59 1vvcA1 ILE 58 HG23 -0.29 0.03 0.07 -0.04 0.93 0.71 1vvcA1 ILE 58 HD13 -0.01 0.01 0.10 -0.04 0.88 0.93 1vvcA1 VAL 59 H -0.06 0.21 0.05 -0.55 8.24 7.88 1vvcA1 VAL 59 HA -0.04 -0.05 0.95 -0.75 4.13 4.23 1vvcA1 VAL 59 HB 0.01 0.29 -0.22 -0.04 2.12 2.16 1vvcA1 VAL 59 HG13 0.07 -0.04 -0.24 -0.04 0.97 0.71 1vvcA1 VAL 59 HG23 0.04 -0.04 -0.11 -0.04 0.95 0.80 1vvcA1 LYS 60 H -0.07 0.05 -0.25 -0.55 8.42 7.59 1vvcA1 LYS 60 HA -0.06 0.26 0.38 -0.75 4.32 4.14 1vvcA1 LYS 60 HB2 -0.07 -0.05 0.07 -0.04 1.87 1.78 1vvcA1 LYS 60 HB3 -0.06 0.06 0.11 -0.04 1.79 1.86 1vvcA1 LYS 60 HG2 -0.06 0.02 0.07 -0.04 1.46 1.45 1vvcA1 LYS 60 HG3 -0.06 0.10 0.14 -0.04 1.46 1.60 1vvcA1 LYS 60 HD2 -0.09 -0.15 0.03 -0.04 1.69 1.43 1vvcA1 LYS 60 HD3 -0.09 0.02 0.03 -0.04 1.68 1.61 1vvcA1 LYS 60 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1vvcA1 LYS 60 HE3 -0.06 0.10 -0.00 -0.04 2.99 2.98 1vvcA1 CYS 61 H -0.04 0.17 0.19 -0.55 8.50 8.27 1vvcA1 CYS 61 HA -0.20 0.09 0.73 -0.75 4.58 4.45 1vvcA1 CYS 61 HB2 -0.01 -0.17 -0.25 -0.04 2.97 2.50 1vvcA1 CYS 61 HB3 0.13 0.01 -0.21 -0.04 2.97 2.86 1vvcA1 PRO 62 HA 0.03 0.14 0.60 -0.51 4.44 4.70 1vvcA1 PRO 62 HB2 0.18 0.07 0.02 -0.04 2.28 2.51 1vvcA1 PRO 62 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 1vvcA1 PRO 62 HG2 0.30 0.03 -0.00 -0.04 2.03 2.32 1vvcA1 PRO 62 HG3 0.04 0.13 -0.09 -0.04 2.03 2.06 1vvcA1 PRO 62 HD2 -0.28 0.15 0.06 -0.04 3.68 3.56 1vvcA1 PRO 62 HD3 -0.20 0.11 0.00 -0.04 3.65 3.52 1vvcA1 HIS 63 H 0.53 0.11 -0.04 -0.55 8.41 8.46 1vvcA1 HIS 63 HA 0.42 0.11 0.27 -0.75 4.63 4.68 1vvcA1 HIS 63 HB2 0.22 -0.00 -0.65 -0.04 3.26 2.78 1vvcA1 HIS 63 HB3 0.21 -0.13 -0.10 -0.04 3.20 3.14 1vvcA1 HIS 63 HD2 0.45 -0.02 -0.01 -0.04 6.97 7.35 1vvcA1 HIS 63 HE1 0.20 -0.09 0.05 -0.04 7.75 7.87 1vvcA1 PRO 64 HA -1.07 0.11 0.47 -0.51 4.44 3.44 1vvcA1 PRO 64 HB2 -0.82 0.03 0.15 -0.04 2.28 1.60 1vvcA1 PRO 64 HB3 -3.88 0.05 0.06 -0.04 2.02 -1.80 1vvcA1 PRO 64 HG2 -0.28 -0.03 0.06 -0.04 2.03 1.74 1vvcA1 PRO 64 HG3 -1.60 0.08 0.05 -0.04 2.03 0.53 1vvcA1 PRO 64 HD2 0.26 0.13 0.06 -0.04 3.68 4.09 1vvcA1 PRO 64 HD3 -0.18 0.13 0.07 -0.04 3.65 3.62 1vvcA1 THR 65 H 0.02 0.54 0.04 -0.55 8.28 8.33 1vvcA1 THR 65 HA 0.06 0.06 0.51 -0.75 4.39 4.27 1vvcA1 THR 65 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 1vvcA1 THR 65 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1vvcA1 ILE 66 H -0.00 0.17 0.13 -0.55 8.25 7.99 1vvcA1 ILE 66 HA -0.12 0.11 0.31 -0.75 4.18 3.72 1vvcA1 ILE 66 HB -0.46 0.28 0.03 -0.04 1.89 1.70 1vvcA1 ILE 66 HG12 -0.08 -0.31 -0.70 -0.04 1.49 0.36 1vvcA1 ILE 66 HG13 -0.18 -0.07 -0.02 -0.04 1.21 0.90 1vvcA1 ILE 66 HG23 0.05 0.13 -0.81 -0.04 0.93 0.25 1vvcA1 ILE 66 HD13 -0.29 0.05 -0.42 -0.04 0.88 0.19 1vvcA1 SER 67 H -0.10 0.27 0.09 -0.55 8.46 8.17 1vvcA1 SER 67 HA -0.06 0.05 0.48 -0.75 4.49 4.20 1vvcA1 SER 67 HB2 -0.08 0.04 0.08 -0.04 3.95 3.94 1vvcA1 SER 67 HB3 -0.09 -0.00 0.18 -0.04 3.93 3.97 1vvcA1 ASN 68 H -0.03 0.21 0.28 -0.55 8.53 8.43 1vvcA1 ASN 68 HA 0.02 0.02 0.37 -0.75 4.76 4.42 1vvcA1 ASN 68 HB2 -0.14 0.10 -0.40 -0.04 2.88 2.39 1vvcA1 ASN 68 HB3 -0.02 -0.03 0.25 -0.04 2.79 2.95 1vvcA1 ASN 68 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1vvcA1 ASN 68 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1vvcA1 GLY 69 H 0.07 0.11 -0.68 -0.55 8.43 7.39 1vvcA1 GLY 69 HA2 0.08 0.07 0.50 -0.51 4.01 4.15 1vvcA1 GLY 69 HA3 0.00 -0.06 0.05 -0.51 4.01 3.49 1vvcA1 TYR 70 H 0.42 -0.03 -0.11 -0.55 8.29 8.02 1vvcA1 TYR 70 HA 0.17 0.09 0.20 -0.75 4.56 4.26 1vvcA1 TYR 70 HB2 -0.10 -0.01 0.16 -0.04 3.06 3.07 1vvcA1 TYR 70 HB3 -0.05 -0.08 0.11 -0.04 2.98 2.92 1vvcA1 TYR 70 HD2 -0.11 -0.05 -0.07 -0.04 7.15 6.89 1vvcA1 TYR 70 HE2 -0.10 0.02 -0.12 -0.04 6.85 6.61 1vvcA1 LEU 71 H -0.01 0.12 0.15 -0.55 8.37 8.08 1vvcA1 LEU 71 HA -0.49 0.14 1.16 -0.75 4.35 4.40 1vvcA1 LEU 71 HB2 -0.51 -0.19 -0.03 -0.04 1.64 0.87 1vvcA1 LEU 71 HB3 -1.45 0.05 -0.39 -0.04 1.64 -0.18 1vvcA1 LEU 71 HG -0.29 -0.03 -0.09 -0.04 1.64 1.19 1vvcA1 LEU 71 HD13 -0.16 -0.06 0.05 -0.04 0.93 0.72 1vvcA1 LEU 71 HD23 -0.01 -0.05 -0.13 -0.04 0.89 0.66 1vvcA1 SER 72 H -0.28 0.35 0.18 -0.55 8.46 8.16 1vvcA1 SER 72 HA -0.05 0.16 0.68 -0.75 4.49 4.53 1vvcA1 SER 72 HB2 -0.30 0.05 -0.33 -0.04 3.95 3.33 1vvcA1 SER 72 HB3 -0.16 0.00 -0.02 -0.04 3.93 3.71 1vvcA1 SER 73 H -0.12 0.04 0.07 -0.55 8.46 7.90 1vvcA1 SER 73 HA -0.03 0.24 0.90 -0.75 4.49 4.85 1vvcA1 SER 73 HB2 -0.08 0.06 0.08 -0.04 3.95 3.98 1vvcA1 SER 73 HB3 -0.10 -0.33 0.34 -0.04 3.93 3.80 1vvcA1 GLY 74 H -0.01 0.04 0.14 -0.55 8.43 8.06 1vvcA1 GLY 74 HA2 0.08 0.23 0.93 -0.51 4.01 4.74 1vvcA1 GLY 74 HA3 0.07 0.04 0.39 -0.51 4.01 3.99 1vvcA1 PHE 75 H 0.23 0.18 -0.15 -0.55 8.34 8.05 1vvcA1 PHE 75 HA 0.32 0.20 0.73 -0.75 4.62 5.12 1vvcA1 PHE 75 HB2 -0.02 -0.03 -0.10 -0.04 3.15 2.97 1vvcA1 PHE 75 HB3 0.04 0.00 -0.06 -0.04 3.06 3.00 1vvcA1 PHE 75 HD2 0.04 -0.01 -0.31 -0.04 7.28 6.97 1vvcA1 PHE 75 HE2 0.02 -0.04 -0.17 -0.04 7.38 7.14 1vvcA1 PHE 75 HZ 0.03 0.00 -0.14 -0.04 7.32 7.17 1vvcA1 LYS 76 H -1.21 0.26 0.10 -0.55 8.42 7.02 1vvcA1 LYS 76 HA -0.16 0.07 0.54 -0.75 4.32 4.02 1vvcA1 LYS 76 HB2 -0.67 0.04 -0.19 -0.04 1.87 1.02 1vvcA1 LYS 76 HB3 -0.43 -0.06 0.06 -0.04 1.79 1.32 1vvcA1 LYS 76 HG2 -0.05 0.09 0.27 -0.04 1.46 1.73 1vvcA1 LYS 76 HG3 -0.07 -0.01 -0.35 -0.04 1.46 0.98 1vvcA1 LYS 76 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 1vvcA1 LYS 76 HD3 -0.13 -0.06 0.04 -0.04 1.68 1.49 1vvcA1 LYS 76 HE2 -0.00 0.06 0.02 -0.04 2.99 3.03 1vvcA1 LYS 76 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1vvcA1 ARG 77 H -0.11 0.14 0.13 -0.55 8.46 8.07 1vvcA1 ARG 77 HA 0.21 0.04 0.36 -0.75 4.34 4.20 1vvcA1 ARG 77 HB2 -0.03 -0.05 0.18 -0.04 1.90 1.96 1vvcA1 ARG 77 HB3 -0.04 0.04 -0.02 -0.04 1.80 1.75 1vvcA1 ARG 77 HG2 0.17 0.04 0.10 -0.04 1.67 1.93 1vvcA1 ARG 77 HG3 0.15 -0.02 0.07 -0.04 1.67 1.82 1vvcA1 ARG 77 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 1vvcA1 ARG 77 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1vvcA1 SER 78 H -0.44 0.02 -0.46 -0.55 8.46 7.04 1vvcA1 SER 78 HA -0.12 0.21 0.70 -0.75 4.49 4.52 1vvcA1 SER 78 HB2 -0.13 -0.04 -0.28 -0.04 3.95 3.46 1vvcA1 SER 78 HB3 -0.16 -0.02 -0.07 -0.04 3.93 3.64 1vvcA1 TYR 79 H 0.13 0.10 0.07 -0.55 8.29 8.04 1vvcA1 TYR 79 HA -0.04 0.16 0.77 -0.75 4.56 4.70 1vvcA1 TYR 79 HB2 -0.32 0.09 -0.01 -0.04 3.06 2.78 1vvcA1 TYR 79 HB3 -0.14 -0.02 0.11 -0.04 2.98 2.90 1vvcA1 TYR 79 HD2 0.19 0.01 -0.11 -0.04 7.15 7.19 1vvcA1 TYR 79 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 1vvcA1 SER 80 H 0.01 0.10 -0.04 -0.55 8.46 7.98 1vvcA1 SER 80 HA -0.04 0.25 0.58 -0.75 4.49 4.53 1vvcA1 SER 80 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 1vvcA1 SER 80 HB3 -0.00 0.08 -0.33 -0.04 3.93 3.65 1vvcA1 TYR 81 H 0.16 0.03 0.07 -0.55 8.29 8.01 1vvcA1 TYR 81 HA -0.10 0.17 0.36 -0.75 4.56 4.24 1vvcA1 TYR 81 HB2 -0.04 -0.06 0.01 -0.04 3.06 2.93 1vvcA1 TYR 81 HB3 -0.04 -0.10 0.08 -0.04 2.98 2.89 1vvcA1 TYR 81 HD2 -0.02 -0.07 -0.13 -0.04 7.15 6.90 1vvcA1 TYR 81 HE2 -0.00 -0.04 0.03 -0.04 6.85 6.79 1vvcA1 ASN 82 H -0.03 -0.14 -0.47 -0.55 8.53 7.34 1vvcA1 ASN 82 HA -0.22 0.14 0.33 -0.75 4.76 4.26 1vvcA1 ASN 82 HB2 0.03 -0.07 0.09 -0.04 2.88 2.88 1vvcA1 ASN 82 HB3 -0.11 0.18 -0.11 -0.04 2.79 2.71 1vvcA1 ASN 82 HD21 0.34 0.09 -0.08 -0.04 7.03 7.34 1vvcA1 ASN 82 HD22 0.19 0.00 -0.04 -0.04 7.74 7.85 1vvcA1 ASP 83 H 0.07 0.11 0.08 -0.55 8.40 8.11 1vvcA1 ASP 83 HA 0.14 0.04 0.40 -0.75 4.63 4.45 1vvcA1 ASP 83 HB2 0.15 -0.23 -0.22 -0.04 2.71 2.37 1vvcA1 ASP 83 HB3 0.44 0.07 0.26 -0.04 2.70 3.43 1vvcA1 ASN 84 H 0.11 -0.01 0.01 -0.55 8.53 8.09 1vvcA1 ASN 84 HA 0.21 0.19 0.66 -0.75 4.76 5.06 1vvcA1 ASN 84 HB2 0.06 -0.08 0.04 -0.04 2.88 2.86 1vvcA1 ASN 84 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 1vvcA1 ASN 84 HD21 0.03 -0.06 -0.11 -0.04 7.03 6.85 1vvcA1 ASN 84 HD22 0.04 0.03 -0.21 -0.04 7.74 7.56 1vvcA1 VAL 85 H 0.04 0.93 0.41 -0.55 8.24 9.08 1vvcA1 VAL 85 HA -0.14 -0.04 0.91 -0.75 4.13 4.10 1vvcA1 VAL 85 HB -0.69 -0.06 -0.07 -0.04 2.12 1.27 1vvcA1 VAL 85 HG13 -0.11 0.12 -0.11 -0.04 0.97 0.83 1vvcA1 VAL 85 HG23 -0.96 -0.00 0.04 -0.04 0.95 -0.02 1vvcA1 ASP 86 H -0.21 -0.05 0.18 -0.55 8.40 7.78 1vvcA1 ASP 86 HA -0.16 0.19 0.79 -0.75 4.63 4.69 1vvcA1 ASP 86 HB2 -0.14 -0.19 0.20 -0.04 2.71 2.53 1vvcA1 ASP 86 HB3 -0.11 0.12 0.04 -0.04 2.70 2.71 1vvcA1 PHE 87 H -0.02 1.02 0.33 -0.55 8.34 9.13 1vvcA1 PHE 87 HA -0.24 0.06 0.60 -0.75 4.62 4.30 1vvcA1 PHE 87 HB2 -0.11 -0.15 0.21 -0.04 3.15 3.06 1vvcA1 PHE 87 HB3 -0.13 0.09 -0.05 -0.04 3.06 2.93 1vvcA1 PHE 87 HD2 -0.14 0.11 -0.25 -0.04 7.28 6.96 1vvcA1 PHE 87 HE2 -0.21 0.08 -0.14 -0.04 7.38 7.06 1vvcA1 PHE 87 HZ -0.59 -0.14 -0.07 -0.04 7.32 6.48 1vvcA1 LYS 88 H -0.37 0.98 0.38 -0.55 8.42 8.85 1vvcA1 LYS 88 HA -0.16 0.05 0.72 -0.75 4.32 4.18 1vvcA1 LYS 88 HB2 -0.50 -0.13 -0.12 -0.04 1.87 1.08 1vvcA1 LYS 88 HB3 -0.75 -0.01 -0.06 -0.04 1.79 0.93 1vvcA1 LYS 88 HG2 -0.18 0.07 -0.06 -0.04 1.46 1.25 1vvcA1 LYS 88 HG3 -0.18 -0.06 -0.09 -0.04 1.46 1.09 1vvcA1 LYS 88 HD2 -0.15 -0.04 -0.09 -0.04 1.69 1.37 1vvcA1 LYS 88 HD3 -0.14 0.04 -0.11 -0.04 1.68 1.43 1vvcA1 LYS 88 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.81 1vvcA1 LYS 88 HE3 -0.14 0.05 -0.04 -0.04 2.99 2.82 1vvcA1 CYS 89 H -0.05 0.11 -0.03 -0.55 8.50 7.99 1vvcA1 CYS 89 HA 0.03 -0.06 0.35 -0.75 4.58 4.15 1vvcA1 CYS 89 HB2 0.01 -0.05 0.09 -0.04 2.97 2.97 1vvcA1 CYS 89 HB3 0.05 -0.01 -0.12 -0.04 2.97 2.84 1vvcA1 LYS 90 H 0.12 0.75 0.40 -0.55 8.42 9.13 1vvcA1 LYS 90 HA 0.13 -0.02 0.29 -0.75 4.32 3.97 1vvcA1 LYS 90 HB2 0.19 0.25 0.32 -0.04 1.87 2.59 1vvcA1 LYS 90 HB3 0.24 -0.03 0.12 -0.04 1.79 2.07 1vvcA1 LYS 90 HG2 0.11 0.00 0.01 -0.04 1.46 1.55 1vvcA1 LYS 90 HG3 0.09 -0.27 0.06 -0.04 1.46 1.30 1vvcA1 LYS 90 HD2 0.08 0.01 0.07 -0.04 1.69 1.81 1vvcA1 LYS 90 HD3 0.11 0.02 0.01 -0.04 1.68 1.78 1vvcA1 LYS 90 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1vvcA1 LYS 90 HE3 -0.03 -0.09 0.05 -0.04 2.99 2.88 1vvcA1 TYR 91 H 0.38 0.20 -0.07 -0.55 8.29 8.25 1vvcA1 TYR 91 HA 0.02 0.10 0.53 -0.75 4.56 4.45 1vvcA1 TYR 91 HB2 0.06 -0.08 -0.28 -0.04 3.06 2.72 1vvcA1 TYR 91 HB3 -0.04 -0.02 -0.10 -0.04 2.98 2.78 1vvcA1 TYR 91 HD2 0.01 -0.12 0.01 -0.04 7.15 7.01 1vvcA1 TYR 91 HE2 0.01 -0.05 0.01 -0.04 6.85 6.79 1vvcA1 GLY 92 H 0.15 0.15 0.08 -0.55 8.43 8.25 1vvcA1 GLY 92 HA2 -0.10 -0.01 0.33 -0.51 4.01 3.72 1vvcA1 GLY 92 HA3 -0.29 0.03 0.38 -0.51 4.01 3.62 1vvcA1 TYR 93 H 0.04 0.12 -0.12 -0.55 8.29 7.78 1vvcA1 TYR 93 HA 0.02 0.23 0.68 -0.75 4.56 4.73 1vvcA1 TYR 93 HB2 0.03 -0.18 -0.36 -0.04 3.06 2.51 1vvcA1 TYR 93 HB3 0.01 -0.09 -0.32 -0.04 2.98 2.54 1vvcA1 TYR 93 HD2 0.04 -0.19 -0.22 -0.04 7.15 6.73 1vvcA1 TYR 93 HE2 0.03 -0.13 -0.01 -0.04 6.85 6.69 1vvcA1 LYS 94 H 0.16 0.83 0.23 -0.55 8.42 9.08 1vvcA1 LYS 94 HA 0.05 0.14 0.85 -0.75 4.32 4.60 1vvcA1 LYS 94 HB2 0.05 0.02 -0.06 -0.04 1.87 1.84 1vvcA1 LYS 94 HB3 0.04 -0.07 0.01 -0.04 1.79 1.74 1vvcA1 LYS 94 HG2 0.02 0.02 -0.19 -0.04 1.46 1.26 1vvcA1 LYS 94 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1vvcA1 LYS 94 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1vvcA1 LYS 94 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 1vvcA1 LYS 94 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1vvcA1 LYS 94 HE3 0.00 0.02 -0.19 -0.04 2.99 2.79 1vvcA1 LEU 95 H 0.02 0.18 0.05 -0.55 8.37 8.07 1vvcA1 LEU 95 HA -0.04 0.07 -0.15 -0.75 4.35 3.48 1vvcA1 LEU 95 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.70 1vvcA1 LEU 95 HB3 -0.04 -0.04 -0.17 -0.04 1.64 1.35 1vvcA1 LEU 95 HG -0.00 -0.04 -0.20 -0.04 1.64 1.36 1vvcA1 LEU 95 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 1vvcA1 LEU 95 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.60 1vvcA1 SER 96 H -0.04 1.30 0.49 -0.55 8.46 9.67 1vvcA1 SER 96 HA -0.02 0.02 0.42 -0.75 4.49 4.15 1vvcA1 SER 96 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.98 1vvcA1 SER 96 HB3 -0.04 0.18 0.34 -0.04 3.93 4.37 1vvcA1 GLY 97 H -0.02 0.24 0.15 -0.55 8.43 8.26 1vvcA1 GLY 97 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1vvcA1 GLY 97 HA3 -0.06 0.26 0.69 -0.51 4.01 4.39 1vvcA1 SER 98 H -0.08 0.15 -0.14 -0.55 8.46 7.84 1vvcA1 SER 98 HA 0.01 0.06 0.67 -0.75 4.49 4.48 1vvcA1 SER 98 HB2 0.01 0.04 -0.50 -0.04 3.95 3.45 1vvcA1 SER 98 HB3 0.04 0.09 -0.14 -0.04 3.93 3.88 1vvcA1 SER 99 H 0.03 0.18 0.11 -0.55 8.46 8.24 1vvcA1 SER 99 HA 0.14 0.11 0.51 -0.75 4.49 4.49 1vvcA1 SER 99 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 1vvcA1 SER 99 HB3 0.03 0.15 0.24 -0.04 3.93 4.30 1vvcA1 SER 100 H 0.11 0.05 -0.73 -0.55 8.46 7.34 1vvcA1 SER 100 HA 0.01 0.15 0.81 -0.75 4.49 4.70 1vvcA1 SER 100 HB2 0.01 0.01 -0.04 -0.04 3.95 3.90 1vvcA1 SER 100 HB3 0.02 -0.02 -0.27 -0.04 3.93 3.62 1vvcA1 SER 101 H 0.04 0.57 0.16 -0.55 8.46 8.69 1vvcA1 SER 101 HA 0.16 0.23 0.87 -0.75 4.49 4.99 1vvcA1 SER 101 HB2 0.38 -0.07 -0.11 -0.04 3.95 4.11 1vvcA1 SER 101 HB3 0.33 0.06 -0.44 -0.04 3.93 3.84 1vvcA1 THR 102 H 0.26 0.91 0.23 -0.55 8.28 9.14 1vvcA1 THR 102 HA 0.48 0.17 0.78 -0.75 4.39 5.07 1vvcA1 THR 102 HB -0.01 0.01 -0.11 -0.04 4.32 4.17 1vvcA1 THR 102 HG23 0.04 0.01 -0.57 -0.04 1.22 0.66 1vvcA1 CYS 103 H -0.14 0.59 0.23 -0.55 8.50 8.63 1vvcA1 CYS 103 HA -1.23 0.13 0.58 -0.75 4.58 3.31 1vvcA1 CYS 103 HB2 -2.23 -0.06 0.19 -0.04 2.97 0.83 1vvcA1 CYS 103 HB3 -0.47 -0.21 0.10 -0.04 2.97 2.36 1vvcA1 SER 104 H -0.29 -0.03 0.18 -0.55 8.46 7.77 1vvcA1 SER 104 HA -0.32 0.21 0.36 -0.75 4.49 3.99 1vvcA1 SER 104 HB2 -0.13 -0.12 0.08 -0.04 3.95 3.74 1vvcA1 SER 104 HB3 -0.11 0.06 -0.06 -0.04 3.93 3.78 1vvcA1 PRO 105 HA 0.02 0.03 0.49 -0.51 4.44 4.46 1vvcA1 PRO 105 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 1vvcA1 PRO 105 HB3 0.24 -0.01 0.02 -0.04 2.02 2.23 1vvcA1 PRO 105 HG2 0.07 0.02 0.13 -0.04 2.03 2.20 1vvcA1 PRO 105 HG3 0.32 0.03 0.11 -0.04 2.03 2.44 1vvcA1 PRO 105 HD2 -0.09 0.07 0.20 -0.04 3.68 3.82 1vvcA1 PRO 105 HD3 -0.26 0.28 0.27 -0.04 3.65 3.90 1vvcA1 GLY 106 H -0.04 0.10 0.28 -0.55 8.43 8.22 1vvcA1 GLY 106 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1vvcA1 GLY 106 HA3 -0.03 0.19 0.78 -0.51 4.01 4.44 1vvcA1 ASN 107 H -0.10 0.13 0.06 -0.55 8.53 8.07 1vvcA1 ASN 107 HA -0.15 0.43 0.27 -0.75 4.76 4.55 1vvcA1 ASN 107 HB2 -0.06 -0.07 -0.66 -0.04 2.88 2.06 1vvcA1 ASN 107 HB3 -0.05 0.01 0.36 -0.04 2.79 3.07 1vvcA1 ASN 107 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.90 1vvcA1 ASN 107 HD22 -0.03 -0.01 -0.17 -0.04 7.74 7.49 1vvcA1 THR 108 H -0.36 0.37 0.18 -0.55 8.28 7.93 1vvcA1 THR 108 HA -0.10 0.03 0.33 -0.75 4.39 3.90 1vvcA1 THR 108 HB -0.04 -0.16 -0.05 -0.04 4.32 4.03 1vvcA1 THR 108 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.28 1vvcA1 TRP 109 H 0.09 0.17 -0.03 -0.55 7.97 7.66 1vvcA1 TRP 109 HA -0.04 0.19 0.65 -0.75 4.62 4.65 1vvcA1 TRP 109 HB2 -0.00 -0.07 0.02 -0.04 3.23 3.14 1vvcA1 TRP 109 HB3 0.05 0.08 0.01 -0.04 3.23 3.33 1vvcA1 TRP 109 HD1 -0.01 0.04 -0.41 -0.04 7.22 6.79 1vvcA1 TRP 109 HE1 -0.29 -0.16 -0.20 -0.04 10.20 9.52 1vvcA1 TRP 109 HE3 -0.03 0.02 -0.41 -0.04 7.59 7.12 1vvcA1 TRP 109 HZ2 -3.26 -0.03 -0.04 -0.04 7.44 4.08 1vvcA1 TRP 109 HZ3 -0.09 0.09 0.16 -0.04 7.13 7.24 1vvcA1 TRP 109 HH2 -0.20 0.13 0.12 -0.04 7.19 7.20 1vvcA1 LYS 110 H 0.07 0.34 0.13 -0.55 8.42 8.41 1vvcA1 LYS 110 HA 0.09 -0.03 0.55 -0.75 4.32 4.17 1vvcA1 LYS 110 HB2 -0.00 0.07 0.11 -0.04 1.87 2.00 1vvcA1 LYS 110 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 1vvcA1 LYS 110 HG2 0.02 -0.10 -0.41 -0.04 1.46 0.94 1vvcA1 LYS 110 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.31 1vvcA1 LYS 110 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1vvcA1 LYS 110 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.54 1vvcA1 LYS 110 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 1vvcA1 LYS 110 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.80 1vvcA1 PRO 111 HA 0.04 0.01 0.35 -0.51 4.44 4.32 1vvcA1 PRO 111 HB2 0.02 0.09 -0.01 -0.04 2.28 2.34 1vvcA1 PRO 111 HB3 0.03 -0.01 0.11 -0.04 2.02 2.10 1vvcA1 PRO 111 HG2 0.05 0.07 -0.10 -0.04 2.03 2.02 1vvcA1 PRO 111 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1vvcA1 PRO 111 HD2 0.11 0.15 0.37 -0.04 3.68 4.27 1vvcA1 PRO 111 HD3 0.06 0.06 0.24 -0.04 3.65 3.97 1vvcA1 GLU 112 H 0.03 0.01 0.11 -0.55 8.60 8.21 1vvcA1 GLU 112 HA 0.04 -0.01 0.43 -0.75 4.29 4.00 1vvcA1 GLU 112 HB2 0.00 -0.09 0.18 -0.04 2.09 2.14 1vvcA1 GLU 112 HB3 -0.02 0.09 0.03 -0.04 1.99 2.04 1vvcA1 GLU 112 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 1vvcA1 GLU 112 HG3 0.00 0.02 0.09 -0.04 2.34 2.41 1vvcA1 LEU 113 H 0.01 -0.01 0.23 -0.55 8.37 8.06 1vvcA1 LEU 113 HA -0.32 0.06 0.35 -0.75 4.35 3.68 1vvcA1 LEU 113 HB2 -0.09 -0.16 0.19 -0.04 1.64 1.54 1vvcA1 LEU 113 HB3 -0.30 0.06 0.00 -0.04 1.64 1.36 1vvcA1 LEU 113 HG -0.62 0.17 -0.02 -0.04 1.64 1.13 1vvcA1 LEU 113 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1vvcA1 LEU 113 HD23 -0.04 -0.15 0.09 -0.04 0.89 0.75 1vvcA1 PRO 114 HA -0.16 -0.03 0.22 -0.51 4.44 3.95 1vvcA1 PRO 114 HB2 -0.18 -0.11 -0.30 -0.04 2.28 1.64 1vvcA1 PRO 114 HB3 -0.13 -0.16 -0.42 -0.04 2.02 1.28 1vvcA1 PRO 114 HG2 -0.93 0.01 -0.12 -0.04 2.03 0.95 1vvcA1 PRO 114 HG3 -0.26 0.11 0.07 -0.04 2.03 1.91 1vvcA1 PRO 114 HD2 -2.09 0.08 0.11 -0.04 3.68 1.74 1vvcA1 PRO 114 HD3 -0.62 0.24 0.14 -0.04 3.65 3.38 1vvcA1 LYS 115 H -0.11 0.04 -0.41 -0.55 8.42 7.39 1vvcA1 LYS 115 HA -0.13 0.07 0.85 -0.75 4.32 4.35 1vvcA1 LYS 115 HB2 -0.09 0.13 -0.07 -0.04 1.87 1.80 1vvcA1 LYS 115 HB3 -0.07 -0.01 0.30 -0.04 1.79 1.97 1vvcA1 LYS 115 HG2 -0.07 -0.08 -0.19 -0.04 1.46 1.09 1vvcA1 LYS 115 HG3 -0.09 -0.01 -0.08 -0.04 1.46 1.25 1vvcA1 LYS 115 HD2 -0.05 0.07 -0.00 -0.04 1.69 1.67 1vvcA1 LYS 115 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 1vvcA1 LYS 115 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1vvcA1 LYS 115 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1vvcA1 CYS 116 H -0.10 0.22 -0.08 -0.55 8.50 8.00 1vvcA1 CYS 116 HA -0.00 -0.05 -0.01 -0.75 4.58 3.77 1vvcA1 CYS 116 HB2 -0.04 -0.12 -0.28 -0.04 2.97 2.50 1vvcA1 CYS 116 HB3 -0.13 0.09 0.09 -0.04 2.97 2.97 1vvcA1 VAL 117 H 0.01 1.02 0.53 -0.55 8.24 9.25 1vvcA1 VAL 117 HA -0.11 0.18 0.79 -0.75 4.13 4.25 1vvcA1 VAL 117 HB 0.01 -0.19 0.17 -0.04 2.12 2.08 1vvcA1 VAL 117 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1vvcA1 VAL 117 HG23 0.00 0.02 0.23 -0.04 0.95 1.16 1vvcA1 ARG 118 H 0.07 0.14 0.10 -0.55 8.46 8.22 1vvcA1 ARG 118 HA 0.23 0.23 0.83 -0.75 4.34 4.88 1vvcA1 ARG 118 HB2 0.15 0.01 0.09 -0.04 1.90 2.10 1vvcA1 ARG 118 HB3 0.54 0.19 -0.02 -0.04 1.80 2.47 1vvcA1 ARG 118 HG2 0.12 0.03 0.00 -0.04 1.67 1.78 1vvcA1 ARG 118 HG3 0.09 -0.04 0.13 -0.04 1.67 1.81 1vvcA1 ARG 118 HD2 0.18 0.05 0.02 -0.04 3.22 3.43 1vvcA1 ARG 118 HD3 0.09 -0.00 0.02 -0.04 3.22 3.29