============================================================================= 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 -23.983 0.666 1.141 -99.200 -91.000 TYR 5 0.840 -17.036 -7.344 -7.783 -99.200 -91.000 PHE 17 1.000 -6.236 1.434 11.837 -99.200 -91.000 TYR 27 0.840 13.338 -8.906 1.505 -99.200 -91.000 PHE 39 1.000 6.525 8.960 -3.473 -99.200 -91.000 TYR 41 0.840 3.979 3.393 4.258 -99.200 -91.000 HIS 46 0.900 19.684 1.464 -2.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv3A16 HIS 1 HA 0.01 -0.06 0.18 -0.75 4.63 4.00 1xv3A16 HIS 1 HB2 0.00 -0.03 -0.00 -0.04 3.26 3.19 1xv3A16 HIS 1 HB3 0.01 0.02 -0.14 -0.04 3.20 3.05 1xv3A16 HIS 1 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 1xv3A16 HIS 1 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 1xv3A16 SER 2 H 0.08 0.15 0.05 -0.55 8.46 8.20 1xv3A16 SER 2 HA 0.05 0.14 0.88 -0.75 4.49 4.80 1xv3A16 SER 2 HB2 0.02 0.01 -0.03 -0.04 3.95 3.92 1xv3A16 SER 2 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 1xv3A16 SER 3 H 0.05 0.14 0.09 -0.55 8.46 8.19 1xv3A16 SER 3 HA 0.07 -0.00 0.31 -0.75 4.49 4.11 1xv3A16 SER 3 HB2 0.08 -0.06 -0.31 -0.04 3.95 3.61 1xv3A16 SER 3 HB3 0.11 0.12 0.28 -0.04 3.93 4.40 1xv3A16 GLY 4 H 0.02 0.08 -0.09 -0.55 8.43 7.90 1xv3A16 GLY 4 HA2 0.04 0.17 0.46 -0.51 4.01 4.16 1xv3A16 GLY 4 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.77 1xv3A16 TYR 5 H 0.19 0.48 0.06 -0.55 8.29 8.47 1xv3A16 TYR 5 HA -0.01 0.01 0.41 -0.75 4.56 4.22 1xv3A16 TYR 5 HB2 0.00 0.10 0.10 -0.04 3.06 3.22 1xv3A16 TYR 5 HB3 -0.00 0.01 -0.13 -0.04 2.98 2.82 1xv3A16 TYR 5 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.06 1xv3A16 TYR 5 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1xv3A16 THR 6 H 0.02 0.11 0.08 -0.55 8.28 7.94 1xv3A16 THR 6 HA 0.03 0.14 0.64 -0.75 4.39 4.44 1xv3A16 THR 6 HB -0.02 0.03 0.07 -0.04 4.32 4.36 1xv3A16 THR 6 HG23 0.02 -0.01 0.15 -0.04 1.22 1.33 1xv3A16 ARG 7 H 0.05 0.37 0.01 -0.55 8.46 8.34 1xv3A16 ARG 7 HA 0.03 0.11 0.60 -0.75 4.34 4.34 1xv3A16 ARG 7 HB2 0.09 -0.01 -0.47 -0.04 1.90 1.47 1xv3A16 ARG 7 HB3 0.04 -0.02 -0.12 -0.04 1.80 1.66 1xv3A16 ARG 7 HG2 -0.00 -0.06 -0.09 -0.04 1.67 1.47 1xv3A16 ARG 7 HG3 0.01 0.16 -0.10 -0.04 1.67 1.71 1xv3A16 ARG 7 HD2 0.03 0.04 0.12 -0.04 3.22 3.37 1xv3A16 ARG 7 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 1xv3A16 PRO 8 HA 0.00 0.05 0.50 -0.51 4.44 4.48 1xv3A16 PRO 8 HB2 0.00 0.09 -0.05 -0.04 2.28 2.28 1xv3A16 PRO 8 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1xv3A16 PRO 8 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1xv3A16 PRO 8 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1xv3A16 PRO 8 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1xv3A16 PRO 8 HD3 0.01 0.13 0.10 -0.04 3.65 3.84 1xv3A16 LEU 9 H 0.00 0.08 0.16 -0.55 8.37 8.06 1xv3A16 LEU 9 HA -0.00 0.08 0.55 -0.75 4.35 4.22 1xv3A16 LEU 9 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1xv3A16 LEU 9 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 1xv3A16 LEU 9 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 1xv3A16 LEU 9 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1xv3A16 LEU 9 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1xv3A16 ARG 10 H -0.00 0.07 0.10 -0.55 8.46 8.08 1xv3A16 ARG 10 HA 0.00 -0.01 0.35 -0.75 4.34 3.94 1xv3A16 ARG 10 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 1xv3A16 ARG 10 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1xv3A16 ARG 10 HG2 -0.00 -0.03 0.10 -0.04 1.67 1.70 1xv3A16 ARG 10 HG3 -0.00 0.06 0.04 -0.04 1.67 1.74 1xv3A16 ARG 10 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1xv3A16 ARG 10 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 1xv3A16 LYS 11 H 0.01 0.03 0.15 -0.55 8.42 8.06 1xv3A16 LYS 11 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1xv3A16 LYS 11 HB2 0.01 -0.10 -0.09 -0.04 1.87 1.64 1xv3A16 LYS 11 HB3 0.01 0.15 0.04 -0.04 1.79 1.94 1xv3A16 LYS 11 HG2 0.01 0.10 0.05 -0.04 1.46 1.58 1xv3A16 LYS 11 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 1xv3A16 LYS 11 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1xv3A16 LYS 11 HD3 0.00 0.04 0.12 -0.04 1.68 1.81 1xv3A16 LYS 11 HE2 0.01 0.09 -0.02 -0.04 2.99 3.03 1xv3A16 LYS 11 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1xv3A16 PRO 12 HA -0.00 0.14 0.38 -0.51 4.44 4.45 1xv3A16 PRO 12 HB2 -0.01 -0.09 0.08 -0.04 2.28 2.21 1xv3A16 PRO 12 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1xv3A16 PRO 12 HG2 0.00 -0.02 -0.02 -0.04 2.03 1.96 1xv3A16 PRO 12 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1xv3A16 PRO 12 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 1xv3A16 PRO 12 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 1xv3A16 SER 13 H -0.01 0.12 0.03 -0.55 8.46 8.05 1xv3A16 SER 13 HA -0.00 0.24 0.79 -0.75 4.49 4.76 1xv3A16 SER 13 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 1xv3A16 SER 13 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 1xv3A16 ARG 14 H -0.01 0.17 -0.28 -0.55 8.46 7.79 1xv3A16 ARG 14 HA -0.05 0.13 0.66 -0.75 4.34 4.32 1xv3A16 ARG 14 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1xv3A16 ARG 14 HB3 -0.06 0.09 -0.00 -0.04 1.80 1.79 1xv3A16 ARG 14 HG2 -0.04 -0.11 -0.17 -0.04 1.67 1.31 1xv3A16 ARG 14 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1xv3A16 ARG 14 HD2 -0.14 0.06 -0.01 -0.04 3.22 3.09 1xv3A16 ARG 14 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 1xv3A16 PRO 15 HA 0.02 0.06 0.39 -0.51 4.44 4.40 1xv3A16 PRO 15 HB2 0.06 0.06 0.06 -0.04 2.28 2.42 1xv3A16 PRO 15 HB3 0.02 0.00 0.09 -0.04 2.02 2.10 1xv3A16 PRO 15 HG2 0.03 0.06 -0.00 -0.04 2.03 2.07 1xv3A16 PRO 15 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1xv3A16 PRO 15 HD2 -0.09 0.03 0.21 -0.04 3.68 3.79 1xv3A16 PRO 15 HD3 -0.03 0.34 0.30 -0.04 3.65 4.22 1xv3A16 ILE 16 H 0.06 0.04 0.12 -0.55 8.25 7.92 1xv3A16 ILE 16 HA 0.08 0.03 0.37 -0.75 4.18 3.91 1xv3A16 ILE 16 HB 0.05 0.04 0.03 -0.04 1.89 1.96 1xv3A16 ILE 16 HG12 0.06 -0.08 0.13 -0.04 1.49 1.56 1xv3A16 ILE 16 HG13 0.07 0.02 -0.03 -0.04 1.21 1.24 1xv3A16 ILE 16 HG23 0.03 0.00 0.08 -0.04 0.93 1.00 1xv3A16 ILE 16 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 1xv3A16 PHE 17 H 0.17 0.18 0.21 -0.55 8.34 8.35 1xv3A16 PHE 17 HA 0.01 0.08 0.67 -0.75 4.62 4.63 1xv3A16 PHE 17 HB2 0.02 0.20 -0.28 -0.04 3.15 3.04 1xv3A16 PHE 17 HB3 0.03 0.09 -0.04 -0.04 3.06 3.10 1xv3A16 PHE 17 HD2 0.01 0.15 0.01 -0.04 7.28 7.42 1xv3A16 PHE 17 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 1xv3A16 PHE 17 HZ 0.01 -0.02 0.00 -0.04 7.32 7.26 1xv3A16 ILE 18 H -0.77 0.07 0.09 -0.55 8.25 7.09 1xv3A16 ILE 18 HA -0.07 0.06 0.41 -0.75 4.18 3.83 1xv3A16 ILE 18 HB -0.10 -0.03 0.12 -0.04 1.89 1.84 1xv3A16 ILE 18 HG12 -0.42 -0.06 0.01 -0.04 1.49 0.98 1xv3A16 ILE 18 HG13 0.01 0.15 -0.40 -0.04 1.21 0.92 1xv3A16 ILE 18 HG23 -0.36 0.01 0.03 -0.04 0.93 0.57 1xv3A16 ILE 18 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.71 1xv3A16 ARG 19 H 0.00 0.04 0.12 -0.55 8.46 8.07 1xv3A16 ARG 19 HA 0.10 0.08 0.39 -0.75 4.34 4.16 1xv3A16 ARG 19 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 1xv3A16 ARG 19 HB3 0.01 -0.07 0.18 -0.04 1.80 1.88 1xv3A16 ARG 19 HG2 -0.02 0.27 -0.31 -0.04 1.67 1.57 1xv3A16 ARG 19 HG3 -0.00 -0.03 -0.04 -0.04 1.67 1.57 1xv3A16 ARG 19 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1xv3A16 ARG 19 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1xv3A16 PRO 20 HA 0.08 0.06 0.41 -0.51 4.44 4.49 1xv3A16 PRO 20 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 1xv3A16 PRO 20 HB3 0.11 0.05 0.11 -0.04 2.02 2.24 1xv3A16 PRO 20 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.95 1xv3A16 PRO 20 HG3 0.22 0.05 0.05 -0.04 2.03 2.32 1xv3A16 PRO 20 HD2 0.15 0.00 0.19 -0.04 3.68 3.98 1xv3A16 PRO 20 HD3 0.18 0.34 0.19 -0.04 3.65 4.32 1xv3A16 ILE 21 H 0.01 0.10 0.14 -0.55 8.25 7.95 1xv3A16 ILE 21 HA -0.04 0.08 0.49 -0.75 4.18 3.96 1xv3A16 ILE 21 HB -0.00 0.02 0.13 -0.04 1.89 1.99 1xv3A16 ILE 21 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 1xv3A16 ILE 21 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1xv3A16 ILE 21 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1xv3A16 ILE 21 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1xv3A16 GLY 22 H -0.05 0.15 0.02 -0.55 8.43 8.01 1xv3A16 GLY 22 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 1xv3A16 GLY 22 HA3 -0.08 0.25 0.75 -0.51 4.01 4.42 1xv3A16 CYS 23 H -0.22 0.38 -0.47 -0.55 8.50 7.64 1xv3A16 CYS 23 HA -0.15 0.12 0.37 -0.75 4.58 4.16 1xv3A16 CYS 23 HB2 -0.42 0.11 -0.04 -0.04 2.97 2.58 1xv3A16 CYS 23 HB3 -0.24 0.01 -0.02 -0.04 2.97 2.68 1xv3A16 ASP 24 H -0.10 0.00 -0.38 -0.55 8.40 7.38 1xv3A16 ASP 24 HA -0.05 0.13 0.43 -0.75 4.63 4.39 1xv3A16 ASP 24 HB2 -0.03 -0.07 -0.05 -0.04 2.71 2.52 1xv3A16 ASP 24 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1xv3A16 VAL 25 H -0.07 0.23 -0.80 -0.55 8.24 7.04 1xv3A16 VAL 25 HA -0.01 0.15 0.72 -0.75 4.13 4.23 1xv3A16 VAL 25 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 1xv3A16 VAL 25 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 1xv3A16 VAL 25 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.58 1xv3A16 CYS 26 H -0.21 0.21 -0.11 -0.55 8.50 7.84 1xv3A16 CYS 26 HA -0.23 0.08 0.29 -0.75 4.58 3.96 1xv3A16 CYS 26 HB2 -0.88 -0.00 0.06 -0.04 2.97 2.11 1xv3A16 CYS 26 HB3 -0.72 0.00 -0.01 -0.04 2.97 2.20 1xv3A16 TYR 27 H -0.22 0.01 -0.60 -0.55 8.29 6.93 1xv3A16 TYR 27 HA 0.00 0.14 0.84 -0.75 4.56 4.80 1xv3A16 TYR 27 HB2 0.00 0.00 0.06 -0.04 3.06 3.08 1xv3A16 TYR 27 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1xv3A16 TYR 27 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 1xv3A16 TYR 27 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 1xv3A16 GLY 28 H 0.08 0.21 0.10 -0.55 8.43 8.27 1xv3A16 GLY 28 HA2 0.04 -0.03 0.34 -0.51 4.01 3.86 1xv3A16 GLY 28 HA3 0.05 0.19 0.83 -0.51 4.01 4.56 1xv3A16 ILE 29 H -0.00 0.19 -0.36 -0.55 8.25 7.53 1xv3A16 ILE 29 HA -0.00 0.08 0.53 -0.75 4.18 4.03 1xv3A16 ILE 29 HB -0.02 -0.08 0.06 -0.04 1.89 1.80 1xv3A16 ILE 29 HG12 -0.06 0.08 -0.11 -0.04 1.49 1.36 1xv3A16 ILE 29 HG13 -0.03 -0.03 -0.29 -0.04 1.21 0.81 1xv3A16 ILE 29 HG23 -0.03 0.06 -0.04 -0.04 0.93 0.88 1xv3A16 ILE 29 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 1xv3A16 PRO 30 HA 0.00 0.16 0.49 -0.51 4.44 4.58 1xv3A16 PRO 30 HB2 -0.00 -0.15 0.09 -0.04 2.28 2.18 1xv3A16 PRO 30 HB3 -0.00 0.13 0.15 -0.04 2.02 2.26 1xv3A16 PRO 30 HG2 -0.00 -0.15 0.12 -0.04 2.03 1.96 1xv3A16 PRO 30 HG3 -0.00 0.13 0.11 -0.04 2.03 2.23 1xv3A16 PRO 30 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1xv3A16 PRO 30 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 1xv3A16 SER 31 H -0.00 0.20 0.19 -0.55 8.46 8.30 1xv3A16 SER 31 HA -0.01 0.15 0.40 -0.75 4.49 4.28 1xv3A16 SER 31 HB2 -0.00 0.05 0.18 -0.04 3.95 4.14 1xv3A16 SER 31 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 1xv3A16 SER 32 H -0.01 0.08 -0.14 -0.55 8.46 7.84 1xv3A16 SER 32 HA -0.01 0.10 0.40 -0.75 4.49 4.23 1xv3A16 SER 32 HB2 -0.01 0.01 0.11 -0.04 3.95 4.03 1xv3A16 SER 32 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 1xv3A16 THR 33 H -0.00 0.07 -0.25 -0.55 8.28 7.55 1xv3A16 THR 33 HA 0.01 0.06 0.41 -0.75 4.39 4.12 1xv3A16 THR 33 HB -0.01 0.12 0.10 -0.04 4.32 4.49 1xv3A16 THR 33 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.12 1xv3A16 ALA 34 H -0.01 0.58 -0.19 -0.55 8.40 8.23 1xv3A16 ALA 34 HA -0.03 0.02 0.34 -0.75 4.34 3.92 1xv3A16 ALA 34 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1xv3A16 ARG 35 H 0.00 0.62 -0.20 -0.55 8.46 8.33 1xv3A16 ARG 35 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1xv3A16 ARG 35 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 1xv3A16 ARG 35 HB3 -0.00 0.08 0.18 -0.04 1.80 2.01 1xv3A16 ARG 35 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.55 1xv3A16 ARG 35 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1xv3A16 ARG 35 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1xv3A16 ARG 35 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 1xv3A16 LEU 36 H 0.05 0.46 -0.15 -0.55 8.37 8.17 1xv3A16 LEU 36 HA 0.23 0.02 0.45 -0.75 4.35 4.30 1xv3A16 LEU 36 HB2 0.06 0.11 0.18 -0.04 1.64 1.95 1xv3A16 LEU 36 HB3 0.10 0.07 0.10 -0.04 1.64 1.87 1xv3A16 LEU 36 HG 0.20 -0.02 0.08 -0.04 1.64 1.86 1xv3A16 LEU 36 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 1xv3A16 LEU 36 HD23 0.22 -0.02 -0.07 -0.04 0.89 0.99 1xv3A16 CYS 37 H 0.07 0.63 -0.17 -0.55 8.50 8.48 1xv3A16 CYS 37 HA 0.18 -0.06 0.41 -0.75 4.58 4.36 1xv3A16 CYS 37 HB2 -0.01 0.18 0.13 -0.04 2.97 3.23 1xv3A16 CYS 37 HB3 -0.03 0.03 -0.08 -0.04 2.97 2.85 1xv3A16 CYS 38 H 0.09 0.36 -0.44 -0.55 8.50 7.96 1xv3A16 CYS 38 HA 0.06 -0.07 0.48 -0.75 4.58 4.29 1xv3A16 CYS 38 HB2 0.02 0.22 -0.29 -0.04 2.97 2.87 1xv3A16 CYS 38 HB3 0.06 0.06 0.14 -0.04 2.97 3.19 1xv3A16 PHE 39 H 0.23 0.58 0.02 -0.55 8.34 8.61 1xv3A16 PHE 39 HA 0.01 0.03 0.44 -0.75 4.62 4.34 1xv3A16 PHE 39 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 1xv3A16 PHE 39 HB3 0.02 0.04 0.24 -0.04 3.06 3.31 1xv3A16 PHE 39 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1xv3A16 PHE 39 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1xv3A16 PHE 39 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 1xv3A16 ARG 40 H 0.14 0.55 -0.05 -0.55 8.46 8.55 1xv3A16 ARG 40 HA -0.49 0.14 0.73 -0.75 4.34 3.96 1xv3A16 ARG 40 HB2 0.16 0.21 0.18 -0.04 1.90 2.41 1xv3A16 ARG 40 HB3 -0.27 -0.02 -0.03 -0.04 1.80 1.43 1xv3A16 ARG 40 HG2 -0.37 0.04 -0.06 -0.04 1.67 1.25 1xv3A16 ARG 40 HG3 0.24 -0.05 -0.01 -0.04 1.67 1.81 1xv3A16 ARG 40 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1xv3A16 ARG 40 HD3 -0.18 -0.00 -0.03 -0.04 3.22 2.98 1xv3A16 TYR 41 H 0.27 0.14 0.04 -0.55 8.29 8.20 1xv3A16 TYR 41 HA -0.04 0.08 0.58 -0.75 4.56 4.43 1xv3A16 TYR 41 HB2 -0.01 0.27 0.33 -0.04 3.06 3.60 1xv3A16 TYR 41 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 1xv3A16 TYR 41 HD2 0.00 0.02 0.05 -0.04 7.15 7.18 1xv3A16 TYR 41 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 1xv3A16 GLY 42 H 0.11 0.31 0.03 -0.55 8.43 8.34 1xv3A16 GLY 42 HA2 0.03 0.24 0.33 -0.51 4.01 4.10 1xv3A16 GLY 42 HA3 0.02 0.12 0.75 -0.51 4.01 4.39 1xv3A16 ASP 43 H 0.08 0.41 0.06 -0.55 8.40 8.40 1xv3A16 ASP 43 HA 0.02 0.12 0.81 -0.75 4.63 4.82 1xv3A16 ASP 43 HB2 -0.02 -0.00 -0.03 -0.04 2.71 2.62 1xv3A16 ASP 43 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.65 1xv3A16 CYS 44 H -0.04 0.13 0.09 -0.55 8.50 8.13 1xv3A16 CYS 44 HA -0.11 -0.02 0.23 -0.75 4.58 3.93 1xv3A16 CYS 44 HB2 -0.05 0.30 0.17 -0.04 2.97 3.34 1xv3A16 CYS 44 HB3 -0.11 0.02 0.17 -0.04 2.97 3.01 1xv3A16 CYS 45 H 0.02 0.02 -0.25 -0.55 8.50 7.73 1xv3A16 CYS 45 HA -0.04 0.19 0.56 -0.75 4.58 4.53 1xv3A16 CYS 45 HB2 0.08 -0.09 0.07 -0.04 2.97 2.99 1xv3A16 CYS 45 HB3 -0.06 0.02 -0.05 -0.04 2.97 2.84 1xv3A16 HIS 46 H 0.14 0.09 -0.02 -0.55 8.41 8.08 1xv3A16 HIS 46 HA 0.02 0.16 0.60 -0.75 4.63 4.66 1xv3A16 HIS 46 HB2 0.02 -0.02 0.16 -0.04 3.26 3.39 1xv3A16 HIS 46 HB3 0.03 0.03 0.16 -0.04 3.20 3.38 1xv3A16 HIS 46 HD2 0.02 0.00 -0.02 -0.04 6.97 6.92 1xv3A16 HIS 46 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1xv3A16 LEU 47 H 0.01 0.45 -0.48 -0.55 8.37 7.80 1xv3A16 LEU 47 HA 0.12 0.09 0.23 -0.75 4.35 4.04 1xv3A16 LEU 47 HB2 -0.00 0.11 -0.15 -0.04 1.64 1.55 1xv3A16 LEU 47 HB3 0.04 0.01 -0.00 -0.04 1.64 1.65 1xv3A16 LEU 47 HG 0.19 -0.02 -0.04 -0.04 1.64 1.73 1xv3A16 LEU 47 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.50 1xv3A16 LEU 47 HD23 0.01 0.02 0.02 -0.04 0.89 0.90