============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 17.898 21.582 2.006 -99.200 -91.000 TYR 5 0.840 28.145 9.392 -0.237 -99.200 -91.000 PHE 17 1.000 2.268 -12.175 -1.100 -99.200 -91.000 TYR 27 0.840 -19.355 -3.867 -2.370 -99.200 -91.000 PHE 39 1.000 -4.036 8.776 -1.555 -99.200 -91.000 TYR 41 0.840 -3.880 -1.067 -2.221 -99.200 -91.000 HIS 46 0.900 -17.305 7.244 -8.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv3A1 HIS 1 HA -0.00 -0.10 0.17 -0.75 4.63 3.95 1xv3A1 HIS 1 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.24 1xv3A1 HIS 1 HB3 -0.00 0.02 -0.04 -0.04 3.20 3.13 1xv3A1 HIS 1 HD2 0.00 0.03 -0.12 -0.04 6.97 6.84 1xv3A1 HIS 1 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 1xv3A1 SER 2 H -0.55 0.05 0.07 -0.55 8.46 7.48 1xv3A1 SER 2 HA -0.12 -0.01 0.36 -0.75 4.49 3.97 1xv3A1 SER 2 HB2 0.09 -0.09 -0.17 -0.04 3.95 3.75 1xv3A1 SER 2 HB3 0.05 0.17 0.13 -0.04 3.93 4.24 1xv3A1 SER 3 H -0.08 -0.02 -0.04 -0.55 8.46 7.78 1xv3A1 SER 3 HA -0.01 0.14 0.50 -0.75 4.49 4.36 1xv3A1 SER 3 HB2 -0.06 -0.02 -0.01 -0.04 3.95 3.82 1xv3A1 SER 3 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 1xv3A1 GLY 4 H 0.01 0.07 0.06 -0.55 8.43 8.03 1xv3A1 GLY 4 HA2 0.05 0.15 0.58 -0.51 4.01 4.29 1xv3A1 GLY 4 HA3 0.06 -0.03 0.39 -0.51 4.01 3.91 1xv3A1 TYR 5 H 0.10 0.17 0.11 -0.55 8.29 8.12 1xv3A1 TYR 5 HA -0.01 0.11 0.55 -0.75 4.56 4.46 1xv3A1 TYR 5 HB2 -0.01 0.01 -0.44 -0.04 3.06 2.58 1xv3A1 TYR 5 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.87 1xv3A1 TYR 5 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.05 1xv3A1 TYR 5 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1xv3A1 THR 6 H -0.28 0.27 0.10 -0.55 8.28 7.82 1xv3A1 THR 6 HA 0.05 0.10 0.73 -0.75 4.39 4.52 1xv3A1 THR 6 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 1xv3A1 THR 6 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.08 1xv3A1 ARG 7 H 0.04 0.12 -0.02 -0.55 8.46 8.05 1xv3A1 ARG 7 HA -0.01 0.18 0.66 -0.75 4.34 4.42 1xv3A1 ARG 7 HB2 0.12 -0.09 -0.34 -0.04 1.90 1.55 1xv3A1 ARG 7 HB3 0.07 -0.03 0.16 -0.04 1.80 1.96 1xv3A1 ARG 7 HG2 0.07 -0.05 0.00 -0.04 1.67 1.64 1xv3A1 ARG 7 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 1xv3A1 ARG 7 HD2 -0.05 0.04 0.13 -0.04 3.22 3.30 1xv3A1 ARG 7 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 1xv3A1 PRO 8 HA 0.01 0.04 0.49 -0.51 4.44 4.47 1xv3A1 PRO 8 HB2 -0.00 0.14 0.03 -0.04 2.28 2.41 1xv3A1 PRO 8 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1xv3A1 PRO 8 HG2 -0.01 0.10 -0.03 -0.04 2.03 2.06 1xv3A1 PRO 8 HG3 -0.01 0.01 0.01 -0.04 2.03 2.01 1xv3A1 PRO 8 HD2 -0.01 0.17 0.03 -0.04 3.68 3.82 1xv3A1 PRO 8 HD3 -0.00 -0.00 -0.08 -0.04 3.65 3.52 1xv3A1 LEU 9 H 0.00 0.03 0.15 -0.55 8.37 8.01 1xv3A1 LEU 9 HA 0.00 0.05 0.39 -0.75 4.35 4.04 1xv3A1 LEU 9 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1xv3A1 LEU 9 HB3 0.00 0.03 -0.00 -0.04 1.64 1.63 1xv3A1 LEU 9 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 1xv3A1 LEU 9 HD13 0.00 -0.00 0.04 -0.04 0.93 0.92 1xv3A1 LEU 9 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1xv3A1 ARG 10 H -0.00 0.17 0.17 -0.55 8.46 8.24 1xv3A1 ARG 10 HA -0.01 0.10 0.83 -0.75 4.34 4.50 1xv3A1 ARG 10 HB2 -0.01 0.09 -0.20 -0.04 1.90 1.74 1xv3A1 ARG 10 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 1xv3A1 ARG 10 HG2 -0.01 -0.00 0.08 -0.04 1.67 1.70 1xv3A1 ARG 10 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1xv3A1 ARG 10 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1xv3A1 ARG 10 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 1xv3A1 LYS 11 H -0.01 0.08 0.12 -0.55 8.42 8.06 1xv3A1 LYS 11 HA -0.01 0.04 0.48 -0.75 4.32 4.09 1xv3A1 LYS 11 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 1xv3A1 LYS 11 HB3 -0.01 0.15 0.00 -0.04 1.79 1.89 1xv3A1 LYS 11 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1xv3A1 LYS 11 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.35 1xv3A1 LYS 11 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1xv3A1 LYS 11 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1xv3A1 LYS 11 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1xv3A1 LYS 11 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 1xv3A1 PRO 12 HA -0.00 0.11 0.43 -0.51 4.44 4.46 1xv3A1 PRO 12 HB2 -0.00 -0.01 0.15 -0.04 2.28 2.38 1xv3A1 PRO 12 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1xv3A1 PRO 12 HG2 -0.00 0.11 -0.03 -0.04 2.03 2.06 1xv3A1 PRO 12 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 1xv3A1 PRO 12 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 1xv3A1 PRO 12 HD3 -0.00 0.12 0.20 -0.04 3.65 3.93 1xv3A1 SER 13 H -0.00 0.05 0.11 -0.55 8.46 8.07 1xv3A1 SER 13 HA -0.00 0.01 0.40 -0.75 4.49 4.14 1xv3A1 SER 13 HB2 0.00 -0.05 0.14 -0.04 3.95 4.00 1xv3A1 SER 13 HB3 0.00 0.09 -0.00 -0.04 3.93 3.99 1xv3A1 ARG 14 H -0.00 0.05 0.18 -0.55 8.46 8.13 1xv3A1 ARG 14 HA -0.00 0.09 0.52 -0.75 4.34 4.19 1xv3A1 ARG 14 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 1xv3A1 ARG 14 HB3 -0.01 0.10 0.04 -0.04 1.80 1.89 1xv3A1 ARG 14 HG2 -0.01 0.11 -0.01 -0.04 1.67 1.72 1xv3A1 ARG 14 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 1xv3A1 ARG 14 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.10 1xv3A1 ARG 14 HD3 -0.02 0.05 0.06 -0.04 3.22 3.27 1xv3A1 PRO 15 HA 0.03 0.03 0.44 -0.51 4.44 4.43 1xv3A1 PRO 15 HB2 0.06 0.12 0.05 -0.04 2.28 2.46 1xv3A1 PRO 15 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 1xv3A1 PRO 15 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1xv3A1 PRO 15 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 1xv3A1 PRO 15 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 1xv3A1 PRO 15 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 1xv3A1 ILE 16 H 0.05 0.02 0.15 -0.55 8.25 7.92 1xv3A1 ILE 16 HA 0.08 0.11 0.43 -0.75 4.18 4.04 1xv3A1 ILE 16 HB 0.05 0.01 0.10 -0.04 1.89 2.00 1xv3A1 ILE 16 HG12 0.03 -0.00 0.03 -0.04 1.49 1.51 1xv3A1 ILE 16 HG13 0.06 -0.06 0.04 -0.04 1.21 1.21 1xv3A1 ILE 16 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 1xv3A1 ILE 16 HD13 0.02 0.01 -0.20 -0.04 0.88 0.66 1xv3A1 PHE 17 H 0.13 0.24 0.19 -0.55 8.34 8.35 1xv3A1 PHE 17 HA 0.01 0.03 0.51 -0.75 4.62 4.41 1xv3A1 PHE 17 HB2 0.01 0.16 -0.43 -0.04 3.15 2.85 1xv3A1 PHE 17 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 1xv3A1 PHE 17 HD2 0.01 0.16 0.02 -0.04 7.28 7.43 1xv3A1 PHE 17 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1xv3A1 PHE 17 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1xv3A1 ILE 18 H -1.27 0.07 0.12 -0.55 8.25 6.61 1xv3A1 ILE 18 HA -0.14 0.04 0.44 -0.75 4.18 3.77 1xv3A1 ILE 18 HB -0.19 0.00 0.13 -0.04 1.89 1.79 1xv3A1 ILE 18 HG12 -1.40 -0.08 0.05 -0.04 1.49 0.02 1xv3A1 ILE 18 HG13 -0.20 0.16 -0.33 -0.04 1.21 0.80 1xv3A1 ILE 18 HG23 -0.38 -0.00 0.05 -0.04 0.93 0.56 1xv3A1 ILE 18 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.60 1xv3A1 ARG 19 H -0.03 0.03 0.16 -0.55 8.46 8.06 1xv3A1 ARG 19 HA 0.13 0.17 0.63 -0.75 4.34 4.52 1xv3A1 ARG 19 HB2 0.11 0.03 0.11 -0.04 1.90 2.10 1xv3A1 ARG 19 HB3 0.08 -0.02 0.10 -0.04 1.80 1.92 1xv3A1 ARG 19 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.55 1xv3A1 ARG 19 HG3 -0.06 0.06 -0.29 -0.04 1.67 1.34 1xv3A1 ARG 19 HD2 -0.24 0.01 -0.09 -0.04 3.22 2.86 1xv3A1 ARG 19 HD3 -0.31 0.02 -0.03 -0.04 3.22 2.86 1xv3A1 PRO 20 HA 0.05 0.08 0.41 -0.51 4.44 4.46 1xv3A1 PRO 20 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 1xv3A1 PRO 20 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 1xv3A1 PRO 20 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 1xv3A1 PRO 20 HG3 0.16 0.06 0.07 -0.04 2.03 2.28 1xv3A1 PRO 20 HD2 0.12 0.06 0.20 -0.04 3.68 4.02 1xv3A1 PRO 20 HD3 0.17 0.20 0.19 -0.04 3.65 4.18 1xv3A1 ILE 21 H -0.00 0.09 0.14 -0.55 8.25 7.93 1xv3A1 ILE 21 HA -0.05 0.06 0.41 -0.75 4.18 3.84 1xv3A1 ILE 21 HB -0.01 0.01 0.13 -0.04 1.89 1.98 1xv3A1 ILE 21 HG12 -0.01 0.03 0.00 -0.04 1.49 1.48 1xv3A1 ILE 21 HG13 -0.00 0.03 0.02 -0.04 1.21 1.22 1xv3A1 ILE 21 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1xv3A1 ILE 21 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.79 1xv3A1 GLY 22 H -0.06 0.15 -0.00 -0.55 8.43 7.98 1xv3A1 GLY 22 HA2 -0.05 0.05 0.30 -0.51 4.01 3.80 1xv3A1 GLY 22 HA3 -0.08 0.24 0.76 -0.51 4.01 4.43 1xv3A1 CYS 23 H -0.21 0.38 -0.38 -0.55 8.50 7.74 1xv3A1 CYS 23 HA -0.15 0.11 0.32 -0.75 4.58 4.10 1xv3A1 CYS 23 HB2 -0.45 0.10 0.01 -0.04 2.97 2.59 1xv3A1 CYS 23 HB3 -0.28 0.02 -0.03 -0.04 2.97 2.64 1xv3A1 ASP 24 H -0.12 0.07 -0.34 -0.55 8.40 7.47 1xv3A1 ASP 24 HA -0.06 0.12 0.39 -0.75 4.63 4.32 1xv3A1 ASP 24 HB2 -0.06 -0.11 -0.02 -0.04 2.71 2.49 1xv3A1 ASP 24 HB3 -0.04 0.03 0.08 -0.04 2.70 2.73 1xv3A1 VAL 25 H -0.09 0.30 -0.99 -0.55 8.24 6.92 1xv3A1 VAL 25 HA -0.01 0.14 0.71 -0.75 4.13 4.22 1xv3A1 VAL 25 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 1xv3A1 VAL 25 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 1xv3A1 VAL 25 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.57 1xv3A1 CYS 26 H -0.21 0.20 -0.10 -0.55 8.50 7.85 1xv3A1 CYS 26 HA -0.24 0.08 0.30 -0.75 4.58 3.98 1xv3A1 CYS 26 HB2 -0.87 -0.01 0.07 -0.04 2.97 2.12 1xv3A1 CYS 26 HB3 -0.72 -0.01 -0.00 -0.04 2.97 2.19 1xv3A1 TYR 27 H -0.22 0.02 -0.57 -0.55 8.29 6.97 1xv3A1 TYR 27 HA -0.00 0.14 0.85 -0.75 4.56 4.79 1xv3A1 TYR 27 HB2 -0.00 0.01 0.07 -0.04 3.06 3.09 1xv3A1 TYR 27 HB3 -0.00 0.02 0.02 -0.04 2.98 2.98 1xv3A1 TYR 27 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 1xv3A1 TYR 27 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1xv3A1 GLY 28 H 0.07 0.21 0.10 -0.55 8.43 8.26 1xv3A1 GLY 28 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 1xv3A1 GLY 28 HA3 0.04 0.19 0.83 -0.51 4.01 4.56 1xv3A1 ILE 29 H -0.01 0.21 -0.36 -0.55 8.25 7.54 1xv3A1 ILE 29 HA -0.01 0.06 0.50 -0.75 4.18 3.98 1xv3A1 ILE 29 HB -0.03 -0.08 0.05 -0.04 1.89 1.78 1xv3A1 ILE 29 HG12 -0.06 0.08 -0.11 -0.04 1.49 1.36 1xv3A1 ILE 29 HG13 -0.03 -0.03 -0.30 -0.04 1.21 0.80 1xv3A1 ILE 29 HG23 -0.04 0.06 -0.02 -0.04 0.93 0.89 1xv3A1 ILE 29 HD13 -0.07 -0.03 -0.19 -0.04 0.88 0.55 1xv3A1 PRO 30 HA -0.00 0.16 0.49 -0.51 4.44 4.58 1xv3A1 PRO 30 HB2 -0.00 -0.14 0.08 -0.04 2.28 2.17 1xv3A1 PRO 30 HB3 -0.00 0.13 0.14 -0.04 2.02 2.25 1xv3A1 PRO 30 HG2 -0.00 -0.14 0.11 -0.04 2.03 1.96 1xv3A1 PRO 30 HG3 -0.00 0.13 0.10 -0.04 2.03 2.22 1xv3A1 PRO 30 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1xv3A1 PRO 30 HD3 -0.01 0.23 0.22 -0.04 3.65 4.06 1xv3A1 SER 31 H -0.00 0.19 0.19 -0.55 8.46 8.29 1xv3A1 SER 31 HA -0.01 0.16 0.40 -0.75 4.49 4.28 1xv3A1 SER 31 HB2 -0.00 0.04 0.19 -0.04 3.95 4.14 1xv3A1 SER 31 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 1xv3A1 SER 32 H -0.01 0.08 -0.14 -0.55 8.46 7.85 1xv3A1 SER 32 HA -0.01 0.11 0.40 -0.75 4.49 4.23 1xv3A1 SER 32 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 1xv3A1 SER 32 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1xv3A1 THR 33 H -0.00 0.07 -0.27 -0.55 8.28 7.52 1xv3A1 THR 33 HA 0.01 0.06 0.41 -0.75 4.39 4.11 1xv3A1 THR 33 HB -0.01 0.13 0.09 -0.04 4.32 4.49 1xv3A1 THR 33 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1xv3A1 ALA 34 H -0.01 0.55 -0.21 -0.55 8.40 8.18 1xv3A1 ALA 34 HA -0.03 0.01 0.32 -0.75 4.34 3.88 1xv3A1 ALA 34 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1xv3A1 ARG 35 H 0.00 0.58 -0.18 -0.55 8.46 8.31 1xv3A1 ARG 35 HA 0.02 0.08 0.43 -0.75 4.34 4.11 1xv3A1 ARG 35 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 1xv3A1 ARG 35 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1xv3A1 ARG 35 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1xv3A1 ARG 35 HG3 -0.01 0.03 0.09 -0.04 1.67 1.74 1xv3A1 ARG 35 HD2 -0.01 -0.11 -0.19 -0.04 3.22 2.87 1xv3A1 ARG 35 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1xv3A1 LEU 36 H 0.04 0.45 -0.17 -0.55 8.37 8.14 1xv3A1 LEU 36 HA 0.21 0.01 0.43 -0.75 4.35 4.26 1xv3A1 LEU 36 HB2 0.06 0.07 0.17 -0.04 1.64 1.90 1xv3A1 LEU 36 HB3 0.08 0.09 0.16 -0.04 1.64 1.93 1xv3A1 LEU 36 HG 0.23 -0.03 0.08 -0.04 1.64 1.88 1xv3A1 LEU 36 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1xv3A1 LEU 36 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.88 1xv3A1 CYS 37 H 0.07 0.70 -0.15 -0.55 8.50 8.57 1xv3A1 CYS 37 HA 0.18 -0.08 0.42 -0.75 4.58 4.35 1xv3A1 CYS 37 HB2 -0.01 0.19 0.13 -0.04 2.97 3.24 1xv3A1 CYS 37 HB3 -0.03 0.04 -0.09 -0.04 2.97 2.85 1xv3A1 CYS 38 H 0.08 0.41 -0.38 -0.55 8.50 8.06 1xv3A1 CYS 38 HA 0.05 -0.09 0.45 -0.75 4.58 4.24 1xv3A1 CYS 38 HB2 0.01 0.22 -0.28 -0.04 2.97 2.88 1xv3A1 CYS 38 HB3 0.05 0.07 0.14 -0.04 2.97 3.18 1xv3A1 PHE 39 H 0.22 0.58 0.01 -0.55 8.34 8.60 1xv3A1 PHE 39 HA 0.01 0.03 0.42 -0.75 4.62 4.32 1xv3A1 PHE 39 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1xv3A1 PHE 39 HB3 0.02 0.04 0.23 -0.04 3.06 3.30 1xv3A1 PHE 39 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 1xv3A1 PHE 39 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1xv3A1 PHE 39 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1xv3A1 ARG 40 H 0.12 0.50 -0.11 -0.55 8.46 8.42 1xv3A1 ARG 40 HA -0.52 0.13 0.71 -0.75 4.34 3.91 1xv3A1 ARG 40 HB2 0.14 0.21 0.19 -0.04 1.90 2.40 1xv3A1 ARG 40 HB3 -0.26 -0.04 0.01 -0.04 1.80 1.47 1xv3A1 ARG 40 HG2 -0.35 0.05 0.01 -0.04 1.67 1.34 1xv3A1 ARG 40 HG3 0.13 -0.04 -0.01 -0.04 1.67 1.70 1xv3A1 ARG 40 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1xv3A1 ARG 40 HD3 -0.33 0.02 -0.05 -0.04 3.22 2.82 1xv3A1 TYR 41 H 0.28 0.14 0.08 -0.55 8.29 8.23 1xv3A1 TYR 41 HA -0.04 0.07 0.55 -0.75 4.56 4.38 1xv3A1 TYR 41 HB2 -0.02 0.23 0.30 -0.04 3.06 3.53 1xv3A1 TYR 41 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.92 1xv3A1 TYR 41 HD2 -0.00 0.02 0.07 -0.04 7.15 7.20 1xv3A1 TYR 41 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 1xv3A1 GLY 42 H 0.10 0.36 0.05 -0.55 8.43 8.39 1xv3A1 GLY 42 HA2 0.03 0.26 0.34 -0.51 4.01 4.12 1xv3A1 GLY 42 HA3 0.02 0.11 0.74 -0.51 4.01 4.38 1xv3A1 ASP 43 H 0.08 0.36 0.02 -0.55 8.40 8.31 1xv3A1 ASP 43 HA 0.01 0.12 0.79 -0.75 4.63 4.79 1xv3A1 ASP 43 HB2 -0.04 0.00 -0.07 -0.04 2.71 2.56 1xv3A1 ASP 43 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 1xv3A1 CYS 44 H -0.05 0.12 0.09 -0.55 8.50 8.12 1xv3A1 CYS 44 HA -0.11 -0.03 0.22 -0.75 4.58 3.91 1xv3A1 CYS 44 HB2 -0.05 0.29 0.15 -0.04 2.97 3.32 1xv3A1 CYS 44 HB3 -0.11 0.01 0.16 -0.04 2.97 2.99 1xv3A1 CYS 45 H 0.01 0.01 -0.25 -0.55 8.50 7.71 1xv3A1 CYS 45 HA -0.06 0.18 0.54 -0.75 4.58 4.49 1xv3A1 CYS 45 HB2 0.08 -0.09 0.07 -0.04 2.97 2.98 1xv3A1 CYS 45 HB3 -0.04 0.02 -0.06 -0.04 2.97 2.85 1xv3A1 HIS 46 H 0.13 0.07 -0.02 -0.55 8.41 8.04 1xv3A1 HIS 46 HA 0.02 0.21 0.71 -0.75 4.63 4.81 1xv3A1 HIS 46 HB2 0.02 -0.04 0.18 -0.04 3.26 3.38 1xv3A1 HIS 46 HB3 0.02 0.02 0.11 -0.04 3.20 3.31 1xv3A1 HIS 46 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.88 1xv3A1 HIS 46 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 1xv3A1 LEU 47 H 0.01 0.33 -0.22 -0.55 8.37 7.94 1xv3A1 LEU 47 HA 0.11 0.14 0.38 -0.75 4.35 4.22 1xv3A1 LEU 47 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 1xv3A1 LEU 47 HB3 0.07 0.00 0.01 -0.04 1.64 1.68 1xv3A1 LEU 47 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 1xv3A1 LEU 47 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.66 1xv3A1 LEU 47 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79