============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 -16.020 29.022 -36.161 -99.200 -91.000 HIS 10 0.900 -22.777 29.216 -38.899 -99.200 -91.000 HIS 27 0.900 -5.098 8.809 -7.897 -99.200 -91.000 PHE 29 1.000 4.259 8.657 -7.488 -99.200 -91.000 PHE 41 1.000 -2.548 -5.235 -4.011 -99.200 -91.000 PHE 49 1.000 4.188 2.363 -6.344 -99.200 -91.000 HIS 53 0.900 2.530 -1.006 -12.565 -99.200 -91.000 TYR 55 0.840 3.994 -8.250 -6.753 -99.200 -91.000 HIS 59 0.900 7.320 0.819 -6.460 -99.200 -91.000 TYR 63 0.840 12.479 1.154 3.356 -99.200 -91.000 TYR 65 0.840 14.048 -3.174 -1.178 -99.200 -91.000 TYR 72 0.840 20.942 -17.058 4.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wffA3 GLY 1 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 1wffA3 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 1wffA3 SER 2 H -0.00 0.21 0.16 -0.55 8.46 8.28 1wffA3 SER 2 HA -0.00 0.05 0.44 -0.75 4.49 4.23 1wffA3 SER 2 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 1wffA3 SER 2 HB3 -0.00 0.26 -0.05 -0.04 3.93 4.09 1wffA3 SER 3 H -0.00 0.29 0.23 -0.55 8.46 8.44 1wffA3 SER 3 HA -0.00 0.12 0.49 -0.75 4.49 4.34 1wffA3 SER 3 HB2 -0.00 0.10 -0.29 -0.04 3.95 3.72 1wffA3 SER 3 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 1wffA3 GLY 4 H -0.00 0.13 0.12 -0.55 8.43 8.14 1wffA3 GLY 4 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.88 1wffA3 GLY 4 HA3 -0.00 0.22 0.85 -0.51 4.01 4.57 1wffA3 SER 5 H -0.00 0.28 0.24 -0.55 8.46 8.43 1wffA3 SER 5 HA -0.00 0.10 0.42 -0.75 4.49 4.25 1wffA3 SER 5 HB2 -0.00 0.16 -0.19 -0.04 3.95 3.88 1wffA3 SER 5 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.78 1wffA3 SER 6 H -0.01 0.31 0.23 -0.55 8.46 8.45 1wffA3 SER 6 HA 0.00 0.10 0.45 -0.75 4.49 4.28 1wffA3 SER 6 HB2 0.00 -0.08 0.12 -0.04 3.95 3.96 1wffA3 SER 6 HB3 0.00 0.19 -0.09 -0.04 3.93 3.99 1wffA3 GLY 7 H 0.00 0.18 0.04 -0.55 8.43 8.10 1wffA3 GLY 7 HA2 -0.01 0.07 0.52 -0.51 4.01 4.08 1wffA3 GLY 7 HA3 -0.01 0.07 0.35 -0.51 4.01 3.92 1wffA3 ILE 8 H -0.00 0.22 0.13 -0.55 8.25 8.04 1wffA3 ILE 8 HA 0.03 0.20 0.99 -0.75 4.18 4.64 1wffA3 ILE 8 HB -0.03 -0.01 0.08 -0.04 1.89 1.89 1wffA3 ILE 8 HG12 0.00 -0.17 -0.29 -0.04 1.49 1.00 1wffA3 ILE 8 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 1wffA3 ILE 8 HG23 -0.10 0.02 -0.08 -0.04 0.93 0.72 1wffA3 ILE 8 HD13 0.01 0.08 0.01 -0.04 0.88 0.94 1wffA3 HIS 9 H -0.09 0.29 0.19 -0.55 8.41 8.26 1wffA3 HIS 9 HA -0.39 0.11 0.57 -0.75 4.63 4.17 1wffA3 HIS 9 HB2 -0.09 0.01 0.04 -0.04 3.26 3.19 1wffA3 HIS 9 HB3 -0.09 0.08 -0.25 -0.04 3.20 2.90 1wffA3 HIS 9 HD2 -0.06 -0.04 -0.13 -0.04 6.97 6.70 1wffA3 HIS 9 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1wffA3 HIS 10 H -0.12 0.24 0.11 -0.55 8.41 8.09 1wffA3 HIS 10 HA -0.18 0.08 0.60 -0.75 4.63 4.37 1wffA3 HIS 10 HB2 -0.05 0.02 -0.05 -0.04 3.26 3.14 1wffA3 HIS 10 HB3 -0.09 0.09 0.06 -0.04 3.20 3.21 1wffA3 HIS 10 HD2 0.00 0.04 0.14 -0.04 6.97 7.10 1wffA3 HIS 10 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.63 1wffA3 LEU 11 H 0.02 0.22 0.09 -0.55 8.37 8.16 1wffA3 LEU 11 HA 0.05 0.09 0.51 -0.75 4.35 4.24 1wffA3 LEU 11 HB2 0.08 0.07 -0.22 -0.04 1.64 1.54 1wffA3 LEU 11 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1wffA3 LEU 11 HG 0.03 0.19 0.00 -0.04 1.64 1.83 1wffA3 LEU 11 HD13 0.04 -0.02 0.10 -0.04 0.93 1.02 1wffA3 LEU 11 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1wffA3 PRO 12 HA 0.01 0.05 0.47 -0.51 4.44 4.46 1wffA3 PRO 12 HB2 0.01 0.16 0.05 -0.04 2.28 2.45 1wffA3 PRO 12 HB3 0.00 -0.03 0.13 -0.04 2.02 2.07 1wffA3 PRO 12 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1wffA3 PRO 12 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1wffA3 PRO 12 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1wffA3 PRO 12 HD3 0.01 0.09 0.14 -0.04 3.65 3.85 1wffA3 PRO 13 HA 0.02 0.08 0.44 -0.51 4.44 4.46 1wffA3 PRO 13 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 1wffA3 PRO 13 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1wffA3 PRO 13 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 1wffA3 PRO 13 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1wffA3 PRO 13 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1wffA3 PRO 13 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 1wffA3 VAL 14 H 0.01 0.17 0.17 -0.55 8.24 8.04 1wffA3 VAL 14 HA 0.01 0.17 0.95 -0.75 4.13 4.51 1wffA3 VAL 14 HB 0.01 -0.04 0.10 -0.04 2.12 2.16 1wffA3 VAL 14 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 1wffA3 VAL 14 HG23 0.01 0.01 -0.20 -0.04 0.95 0.74 1wffA3 LYS 15 H 0.00 0.23 0.17 -0.55 8.42 8.27 1wffA3 LYS 15 HA 0.00 0.19 0.81 -0.75 4.32 4.57 1wffA3 LYS 15 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 1wffA3 LYS 15 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1wffA3 LYS 15 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1wffA3 LYS 15 HG3 0.01 0.03 -0.60 -0.04 1.46 0.85 1wffA3 LYS 15 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1wffA3 LYS 15 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 1wffA3 LYS 15 HE2 0.01 -0.02 -0.16 -0.04 2.99 2.77 1wffA3 LYS 15 HE3 0.00 -0.02 -0.25 -0.04 2.99 2.68 1wffA3 ALA 16 H 0.00 0.25 0.17 -0.55 8.40 8.28 1wffA3 ALA 16 HA 0.00 0.14 0.67 -0.75 4.34 4.40 1wffA3 ALA 16 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1wffA3 PRO 17 HA 0.00 0.05 0.45 -0.51 4.44 4.44 1wffA3 PRO 17 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 1wffA3 PRO 17 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1wffA3 PRO 17 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1wffA3 PRO 17 HG3 0.00 0.05 0.08 -0.04 2.03 2.11 1wffA3 PRO 17 HD2 0.00 0.11 0.24 -0.04 3.68 4.00 1wffA3 PRO 17 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 1wffA3 LEU 18 H 0.00 0.18 0.10 -0.55 8.37 8.10 1wffA3 LEU 18 HA 0.00 0.09 0.70 -0.75 4.35 4.39 1wffA3 LEU 18 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 1wffA3 LEU 18 HB3 0.00 0.00 0.07 -0.04 1.64 1.67 1wffA3 LEU 18 HG 0.00 0.23 -0.20 -0.04 1.64 1.63 1wffA3 LEU 18 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1wffA3 LEU 18 HD23 0.00 -0.01 0.04 -0.04 0.89 0.87 1wffA3 GLN 19 H 0.00 0.20 0.01 -0.55 8.47 8.13 1wffA3 GLN 19 HA 0.00 0.22 0.81 -0.75 4.36 4.64 1wffA3 GLN 19 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1wffA3 GLN 19 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1wffA3 GLN 19 HG2 0.00 -0.00 0.07 -0.04 2.40 2.43 1wffA3 GLN 19 HG3 0.00 0.00 0.14 -0.04 2.39 2.49 1wffA3 GLN 19 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1wffA3 GLN 19 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1wffA3 THR 20 H 0.00 0.26 -0.50 -0.55 8.28 7.49 1wffA3 THR 20 HA 0.00 0.11 0.78 -0.75 4.39 4.52 1wffA3 THR 20 HB 0.00 0.03 -0.14 -0.04 4.32 4.17 1wffA3 THR 20 HG23 0.00 0.07 -0.25 -0.04 1.22 1.00 1wffA3 LYS 21 H 0.00 0.12 0.02 -0.55 8.42 8.01 1wffA3 LYS 21 HA 0.00 0.22 0.85 -0.75 4.32 4.64 1wffA3 LYS 21 HB2 0.00 -0.03 0.17 -0.04 1.87 1.97 1wffA3 LYS 21 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1wffA3 LYS 21 HG2 0.00 -0.00 -0.16 -0.04 1.46 1.26 1wffA3 LYS 21 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 1wffA3 LYS 21 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1wffA3 LYS 21 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1wffA3 LYS 21 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1wffA3 LYS 21 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1wffA3 LYS 22 H 0.00 0.16 0.16 -0.55 8.42 8.19 1wffA3 LYS 22 HA 0.01 0.19 0.80 -0.75 4.32 4.56 1wffA3 LYS 22 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 1wffA3 LYS 22 HB3 0.01 0.04 -0.04 -0.04 1.79 1.75 1wffA3 LYS 22 HG2 0.01 0.03 0.04 -0.04 1.46 1.49 1wffA3 LYS 22 HG3 0.01 0.19 -0.28 -0.04 1.46 1.33 1wffA3 LYS 22 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 1wffA3 LYS 22 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1wffA3 LYS 22 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1wffA3 LYS 22 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1wffA3 LYS 23 H 0.01 0.29 0.14 -0.55 8.42 8.31 1wffA3 LYS 23 HA 0.00 0.14 0.68 -0.75 4.32 4.39 1wffA3 LYS 23 HB2 0.01 0.02 -0.13 -0.04 1.87 1.73 1wffA3 LYS 23 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1wffA3 LYS 23 HG2 0.00 0.11 -0.00 -0.04 1.46 1.53 1wffA3 LYS 23 HG3 0.00 -0.15 -0.63 -0.04 1.46 0.65 1wffA3 LYS 23 HD2 0.00 0.02 -0.04 -0.04 1.69 1.64 1wffA3 LYS 23 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1wffA3 LYS 23 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1wffA3 LYS 23 HE3 0.00 -0.06 -0.18 -0.04 2.99 2.71 1wffA3 ILE 24 H 0.00 0.13 0.13 -0.55 8.25 7.96 1wffA3 ILE 24 HA -0.00 0.12 0.67 -0.75 4.18 4.21 1wffA3 ILE 24 HB -0.01 -0.02 0.15 -0.04 1.89 1.96 1wffA3 ILE 24 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 1wffA3 ILE 24 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 1wffA3 ILE 24 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 1wffA3 ILE 24 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 1wffA3 MET 25 H 0.01 0.27 0.23 -0.55 8.47 8.43 1wffA3 MET 25 HA 0.02 0.10 0.69 -0.75 4.52 4.57 1wffA3 MET 25 HB2 0.08 0.01 -0.09 -0.04 2.15 2.12 1wffA3 MET 25 HB3 0.13 0.05 -0.09 -0.04 2.03 2.08 1wffA3 MET 25 HG2 0.03 0.00 0.04 -0.04 2.63 2.66 1wffA3 MET 25 HG3 0.03 -0.01 -0.51 -0.04 2.56 2.03 1wffA3 MET 25 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.02 1wffA3 LYS 26 H 0.02 0.17 0.14 -0.55 8.42 8.20 1wffA3 LYS 26 HA -0.24 0.16 0.98 -0.75 4.32 4.47 1wffA3 LYS 26 HB2 -0.04 0.16 0.19 -0.04 1.87 2.14 1wffA3 LYS 26 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.70 1wffA3 LYS 26 HG2 -0.13 -0.01 0.03 -0.04 1.46 1.31 1wffA3 LYS 26 HG3 -0.07 -0.09 -0.22 -0.04 1.46 1.03 1wffA3 LYS 26 HD2 -0.06 0.13 0.01 -0.04 1.69 1.72 1wffA3 LYS 26 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.51 1wffA3 LYS 26 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1wffA3 LYS 26 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.79 1wffA3 HIS 27 H -0.38 0.23 0.12 -0.55 8.41 7.83 1wffA3 HIS 27 HA 0.02 -0.18 0.64 -0.75 4.63 4.37 1wffA3 HIS 27 HB2 0.03 0.10 -0.17 -0.04 3.26 3.18 1wffA3 HIS 27 HB3 0.02 0.02 -0.05 -0.04 3.20 3.14 1wffA3 HIS 27 HD2 0.06 0.14 -0.05 -0.04 6.97 7.08 1wffA3 HIS 27 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 1wffA3 CYS 28 H 0.12 0.28 0.08 -0.55 8.50 8.44 1wffA3 CYS 28 HA 0.07 0.22 0.26 -0.75 4.58 4.38 1wffA3 CYS 28 HB2 0.15 0.06 0.11 -0.04 2.97 3.26 1wffA3 CYS 28 HB3 0.17 -0.38 0.19 -0.04 2.97 2.90 1wffA3 PHE 29 H 0.10 0.19 0.39 -0.55 8.34 8.47 1wffA3 PHE 29 HA 0.03 0.28 0.80 -0.75 4.62 4.98 1wffA3 PHE 29 HB2 -0.28 0.03 0.13 -0.04 3.15 2.99 1wffA3 PHE 29 HB3 -0.36 -0.07 0.07 -0.04 3.06 2.65 1wffA3 PHE 29 HD2 0.07 0.01 0.01 -0.04 7.28 7.34 1wffA3 PHE 29 HE2 0.05 0.00 0.00 -0.04 7.38 7.39 1wffA3 PHE 29 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 1wffA3 LEU 30 H 0.52 -0.13 0.09 -0.55 8.37 8.31 1wffA3 LEU 30 HA -0.06 0.20 0.49 -0.75 4.35 4.23 1wffA3 LEU 30 HB2 0.06 0.05 0.12 -0.04 1.64 1.82 1wffA3 LEU 30 HB3 0.26 -0.29 0.18 -0.04 1.64 1.75 1wffA3 LEU 30 HG -0.16 0.03 -0.16 -0.04 1.64 1.31 1wffA3 LEU 30 HD13 -0.10 0.03 0.03 -0.04 0.93 0.85 1wffA3 LEU 30 HD23 -0.81 0.01 -0.02 -0.04 0.89 0.04 1wffA3 CYS 31 H 0.26 -0.16 0.02 -0.55 8.50 8.08 1wffA3 CYS 31 HA 0.06 0.28 0.71 -0.75 4.58 4.87 1wffA3 CYS 31 HB2 0.11 0.09 -0.02 -0.04 2.97 3.11 1wffA3 CYS 31 HB3 0.29 0.04 0.03 -0.04 2.97 3.28 1wffA3 GLY 32 H 0.15 -0.29 -0.05 -0.55 8.43 7.70 1wffA3 GLY 32 HA2 0.15 0.48 0.08 -0.51 4.01 4.21 1wffA3 GLY 32 HA3 0.06 0.28 0.80 -0.51 4.01 4.63 1wffA3 LYS 33 H 0.10 -0.24 0.09 -0.55 8.42 7.82 1wffA3 LYS 33 HA 0.04 0.13 0.36 -0.75 4.32 4.10 1wffA3 LYS 33 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1wffA3 LYS 33 HB3 0.06 -0.15 0.08 -0.04 1.79 1.74 1wffA3 LYS 33 HG2 0.03 -0.07 -0.07 -0.04 1.46 1.31 1wffA3 LYS 33 HG3 0.04 0.12 -0.15 -0.04 1.46 1.43 1wffA3 LYS 33 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 1wffA3 LYS 33 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1wffA3 LYS 33 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1wffA3 LYS 33 HE3 0.01 0.05 0.02 -0.04 2.99 3.04 1wffA3 LYS 34 H 0.04 0.12 0.15 -0.55 8.42 8.17 1wffA3 LYS 34 HA 0.08 0.21 0.53 -0.75 4.32 4.38 1wffA3 LYS 34 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1wffA3 LYS 34 HB3 0.02 0.07 0.14 -0.04 1.79 1.99 1wffA3 LYS 34 HG2 0.02 0.01 0.15 -0.04 1.46 1.60 1wffA3 LYS 34 HG3 0.03 -0.07 0.23 -0.04 1.46 1.61 1wffA3 LYS 34 HD2 0.02 -0.04 0.10 -0.04 1.69 1.72 1wffA3 LYS 34 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 1wffA3 LYS 34 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 1wffA3 LYS 34 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 1wffA3 THR 35 H 0.09 0.36 0.30 -0.55 8.28 8.48 1wffA3 THR 35 HA 0.04 0.15 0.70 -0.75 4.39 4.54 1wffA3 THR 35 HB 0.03 0.04 -0.03 -0.04 4.32 4.32 1wffA3 THR 35 HG23 0.10 -0.02 -0.17 -0.04 1.22 1.09 1wffA3 GLY 36 H 0.01 0.18 -0.06 -0.55 8.43 8.01 1wffA3 GLY 36 HA2 0.00 0.12 0.37 -0.51 4.01 3.98 1wffA3 GLY 36 HA3 -0.00 -0.09 0.34 -0.51 4.01 3.75 1wffA3 LEU 37 H -0.03 -0.05 0.05 -0.55 8.37 7.79 1wffA3 LEU 37 HA -0.06 0.32 0.85 -0.75 4.35 4.71 1wffA3 LEU 37 HB2 -0.04 -0.12 0.14 -0.04 1.64 1.58 1wffA3 LEU 37 HB3 -0.05 0.07 -0.03 -0.04 1.64 1.59 1wffA3 LEU 37 HG -0.03 -0.03 -0.24 -0.04 1.64 1.30 1wffA3 LEU 37 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1wffA3 LEU 37 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.82 1wffA3 ALA 38 H -0.05 0.04 0.13 -0.55 8.40 7.97 1wffA3 ALA 38 HA -0.12 0.18 0.48 -0.75 4.34 4.12 1wffA3 ALA 38 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1wffA3 THR 39 H -0.05 -0.04 -0.13 -0.55 8.28 7.52 1wffA3 THR 39 HA -0.01 0.15 0.48 -0.75 4.39 4.26 1wffA3 THR 39 HB 0.02 -0.03 0.20 -0.04 4.32 4.48 1wffA3 THR 39 HG23 0.10 -0.00 0.06 -0.04 1.22 1.33 1wffA3 SER 40 H -0.37 0.69 -0.69 -0.55 8.46 7.54 1wffA3 SER 40 HA 0.06 0.05 0.64 -0.75 4.49 4.49 1wffA3 SER 40 HB2 -0.13 0.16 -0.21 -0.04 3.95 3.72 1wffA3 SER 40 HB3 -0.05 -0.00 -0.12 -0.04 3.93 3.72 1wffA3 PHE 41 H 0.22 0.31 0.17 -0.55 8.34 8.48 1wffA3 PHE 41 HA -0.02 0.20 0.83 -0.75 4.62 4.88 1wffA3 PHE 41 HB2 0.00 -0.01 -0.11 -0.04 3.15 2.98 1wffA3 PHE 41 HB3 -0.02 0.03 0.07 -0.04 3.06 3.10 1wffA3 PHE 41 HD2 -0.03 0.02 -0.20 -0.04 7.28 7.03 1wffA3 PHE 41 HE2 -0.03 -0.07 -0.10 -0.04 7.38 7.14 1wffA3 PHE 41 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1wffA3 GLU 42 H 0.14 0.18 0.17 -0.55 8.60 8.54 1wffA3 GLU 42 HA 0.04 0.23 0.96 -0.75 4.29 4.77 1wffA3 GLU 42 HB2 -0.00 0.09 0.03 -0.04 2.09 2.17 1wffA3 GLU 42 HB3 -0.00 -0.00 -0.07 -0.04 1.99 1.87 1wffA3 GLU 42 HG2 0.03 -0.05 0.05 -0.04 2.34 2.34 1wffA3 GLU 42 HG3 0.04 -0.01 -0.27 -0.04 2.34 2.06 1wffA3 CYS 43 H 0.06 0.31 0.08 -0.55 8.50 8.41 1wffA3 CYS 43 HA 0.15 0.24 0.94 -0.75 4.58 5.16 1wffA3 CYS 43 HB2 0.48 0.18 -0.03 -0.04 2.97 3.56 1wffA3 CYS 43 HB3 0.30 -0.12 0.06 -0.04 2.97 3.17 1wffA3 ARG 44 H 0.10 0.15 0.16 -0.55 8.46 8.32 1wffA3 ARG 44 HA -0.14 0.14 0.33 -0.75 4.34 3.91 1wffA3 ARG 44 HB2 0.05 -0.08 0.07 -0.04 1.90 1.91 1wffA3 ARG 44 HB3 -0.52 0.08 0.03 -0.04 1.80 1.35 1wffA3 ARG 44 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 1wffA3 ARG 44 HG3 0.09 -0.08 0.12 -0.04 1.67 1.77 1wffA3 ARG 44 HD2 0.34 0.01 0.01 -0.04 3.22 3.53 1wffA3 ARG 44 HD3 0.06 0.06 0.02 -0.04 3.22 3.31 1wffA3 CYS 45 H 0.10 -0.04 -0.31 -0.55 8.50 7.70 1wffA3 CYS 45 HA 0.02 0.13 0.51 -0.75 4.58 4.48 1wffA3 CYS 45 HB2 0.13 0.07 0.07 -0.04 2.97 3.21 1wffA3 CYS 45 HB3 0.23 -0.15 0.15 -0.04 2.97 3.16 1wffA3 GLY 46 H 0.03 0.03 -0.24 -0.55 8.43 7.71 1wffA3 GLY 46 HA2 -0.05 0.09 0.31 -0.51 4.01 3.85 1wffA3 GLY 46 HA3 -0.05 0.21 0.86 -0.51 4.01 4.52 1wffA3 ASN 47 H -0.06 0.02 -0.15 -0.55 8.53 7.79 1wffA3 ASN 47 HA -0.33 0.08 0.39 -0.75 4.76 4.14 1wffA3 ASN 47 HB2 -0.25 -0.08 0.03 -0.04 2.88 2.53 1wffA3 ASN 47 HB3 -0.69 0.06 0.01 -0.04 2.79 2.12 1wffA3 ASN 47 HD21 0.21 -0.00 -0.01 -0.04 7.03 7.18 1wffA3 ASN 47 HD22 -0.05 0.04 -0.00 -0.04 7.74 7.69 1wffA3 ASN 48 H -0.40 0.14 0.21 -0.55 8.53 7.93 1wffA3 ASN 48 HA -0.18 0.27 0.89 -0.75 4.76 4.99 1wffA3 ASN 48 HB2 -0.10 0.10 0.09 -0.04 2.88 2.94 1wffA3 ASN 48 HB3 -0.17 0.03 0.13 -0.04 2.79 2.74 1wffA3 ASN 48 HD21 -0.18 0.36 -0.05 -0.04 7.03 7.12 1wffA3 ASN 48 HD22 -0.24 -0.06 0.13 -0.04 7.74 7.53 1wffA3 PHE 49 H 0.06 0.41 0.18 -0.55 8.34 8.44 1wffA3 PHE 49 HA 0.08 -0.13 0.97 -0.75 4.62 4.79 1wffA3 PHE 49 HB2 0.06 0.13 -0.19 -0.04 3.15 3.11 1wffA3 PHE 49 HB3 0.13 -0.19 -0.06 -0.04 3.06 2.90 1wffA3 PHE 49 HD2 0.02 -0.18 -0.01 -0.04 7.28 7.07 1wffA3 PHE 49 HE2 -0.26 -0.03 -0.10 -0.04 7.38 6.95 1wffA3 PHE 49 HZ -0.26 0.03 -0.08 -0.04 7.32 6.97 1wffA3 CYS 50 H 0.26 0.01 0.10 -0.55 8.50 8.33 1wffA3 CYS 50 HA 0.16 0.31 0.50 -0.75 4.58 4.79 1wffA3 CYS 50 HB2 -0.03 0.03 0.13 -0.04 2.97 3.06 1wffA3 CYS 50 HB3 0.04 0.02 0.12 -0.04 2.97 3.11 1wffA3 ALA 51 H 0.07 0.23 0.08 -0.55 8.40 8.23 1wffA3 ALA 51 HA -1.16 0.15 0.29 -0.75 4.34 2.87 1wffA3 ALA 51 HB3 -0.00 0.04 0.05 -0.04 1.41 1.45 1wffA3 SER 52 H -0.18 -0.01 -0.33 -0.55 8.46 7.39 1wffA3 SER 52 HA -0.02 0.19 0.54 -0.75 4.49 4.46 1wffA3 SER 52 HB2 -0.13 -0.00 0.05 -0.04 3.95 3.82 1wffA3 SER 52 HB3 -0.46 -0.04 -0.03 -0.04 3.93 3.37 1wffA3 HIS 53 H -0.14 -0.02 -0.36 -0.55 8.41 7.35 1wffA3 HIS 53 HA -0.00 0.26 0.78 -0.75 4.63 4.92 1wffA3 HIS 53 HB2 0.09 -0.28 0.09 -0.04 3.26 3.13 1wffA3 HIS 53 HB3 -0.09 0.11 0.07 -0.04 3.20 3.24 1wffA3 HIS 53 HD2 0.02 0.24 -0.43 -0.04 6.97 6.75 1wffA3 HIS 53 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 1wffA3 ARG 54 H -0.30 0.15 -0.53 -0.55 8.46 7.23 1wffA3 ARG 54 HA 0.10 0.00 0.24 -0.75 4.34 3.92 1wffA3 ARG 54 HB2 -0.38 -0.05 -0.10 -0.04 1.90 1.33 1wffA3 ARG 54 HB3 -0.81 0.04 -0.13 -0.04 1.80 0.85 1wffA3 ARG 54 HG2 -1.61 -0.00 -0.04 -0.04 1.67 -0.03 1wffA3 ARG 54 HG3 -0.93 -0.05 -0.33 -0.04 1.67 0.32 1wffA3 ARG 54 HD2 -1.91 -0.04 -0.05 -0.04 3.22 1.18 1wffA3 ARG 54 HD3 -1.15 0.15 0.10 -0.04 3.22 2.29 1wffA3 TYR 55 H -0.38 0.10 -0.30 -0.55 8.29 7.16 1wffA3 TYR 55 HA -0.00 0.11 0.50 -0.75 4.56 4.42 1wffA3 TYR 55 HB2 -0.05 -0.08 -0.01 -0.04 3.06 2.87 1wffA3 TYR 55 HB3 -0.05 0.00 0.03 -0.04 2.98 2.92 1wffA3 TYR 55 HD2 -0.04 0.04 -0.01 -0.04 7.15 7.10 1wffA3 TYR 55 HE2 -0.06 0.03 0.02 -0.04 6.85 6.80 1wffA3 ALA 56 H 0.07 0.19 0.15 -0.55 8.40 8.27 1wffA3 ALA 56 HA -0.36 0.09 0.30 -0.75 4.34 3.62 1wffA3 ALA 56 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 1wffA3 GLU 57 H -0.04 0.13 -0.10 -0.55 8.60 8.05 1wffA3 GLU 57 HA -0.05 0.07 0.33 -0.75 4.29 3.88 1wffA3 GLU 57 HB2 -0.03 0.08 -0.00 -0.04 2.09 2.09 1wffA3 GLU 57 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 1wffA3 GLU 57 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.27 1wffA3 GLU 57 HG3 -0.01 -0.24 -0.09 -0.04 2.34 1.96 1wffA3 ALA 58 H -0.02 0.00 -0.59 -0.55 8.40 7.25 1wffA3 ALA 58 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1wffA3 ALA 58 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1wffA3 HIS 59 H -0.47 0.54 -0.41 -0.55 8.41 7.52 1wffA3 HIS 59 HA -0.22 0.18 0.87 -0.75 4.63 4.70 1wffA3 HIS 59 HB2 -0.39 -0.02 0.12 -0.04 3.26 2.93 1wffA3 HIS 59 HB3 -0.67 -0.08 -0.05 -0.04 3.20 2.37 1wffA3 HIS 59 HD2 -0.74 0.28 -0.15 -0.04 6.97 6.32 1wffA3 HIS 59 HE1 0.25 -0.20 0.00 -0.04 7.75 7.76 1wffA3 GLY 60 H -0.13 0.67 -0.15 -0.55 8.43 8.26 1wffA3 GLY 60 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.72 1wffA3 GLY 60 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.78 1wffA3 CYS 61 H -0.29 0.23 -0.49 -0.55 8.50 7.40 1wffA3 CYS 61 HA 0.20 0.01 0.27 -0.75 4.58 4.31 1wffA3 CYS 61 HB2 -0.12 -0.09 0.05 -0.04 2.97 2.76 1wffA3 CYS 61 HB3 0.22 0.04 -0.14 -0.04 2.97 3.05 1wffA3 ASN 62 H 0.18 -0.07 0.18 -0.55 8.53 8.28 1wffA3 ASN 62 HA -0.01 0.28 0.86 -0.75 4.76 5.14 1wffA3 ASN 62 HB2 0.04 -0.01 -0.00 -0.04 2.88 2.86 1wffA3 ASN 62 HB3 0.07 0.11 0.06 -0.04 2.79 2.99 1wffA3 ASN 62 HD21 0.10 0.05 0.02 -0.04 7.03 7.15 1wffA3 ASN 62 HD22 0.12 -0.02 0.03 -0.04 7.74 7.83 1wffA3 TYR 63 H 0.19 -0.08 0.10 -0.55 8.29 7.95 1wffA3 TYR 63 HA -0.03 0.03 0.33 -0.75 4.56 4.14 1wffA3 TYR 63 HB2 0.06 0.03 0.05 -0.04 3.06 3.16 1wffA3 TYR 63 HB3 0.08 -0.13 0.02 -0.04 2.98 2.91 1wffA3 TYR 63 HD2 0.11 -0.06 -0.15 -0.04 7.15 7.01 1wffA3 TYR 63 HE2 0.10 0.01 -0.10 -0.04 6.85 6.82 1wffA3 ASP 64 H -0.40 0.10 0.17 -0.55 8.40 7.71 1wffA3 ASP 64 HA -0.42 0.12 0.45 -0.75 4.63 4.02 1wffA3 ASP 64 HB2 -0.21 0.08 0.18 -0.04 2.71 2.71 1wffA3 ASP 64 HB3 -0.30 -0.02 0.26 -0.04 2.70 2.60 1wffA3 TYR 65 H -0.87 0.39 0.21 -0.55 8.29 7.47 1wffA3 TYR 65 HA 0.10 0.13 0.52 -0.75 4.56 4.56 1wffA3 TYR 65 HB2 0.17 0.05 0.17 -0.04 3.06 3.40 1wffA3 TYR 65 HB3 0.46 -0.05 0.02 -0.04 2.98 3.37 1wffA3 TYR 65 HD2 0.16 -0.05 -0.10 -0.04 7.15 7.12 1wffA3 TYR 65 HE2 0.05 -0.09 -0.07 -0.04 6.85 6.69 1wffA3 LYS 66 H -0.03 0.35 -0.61 -0.55 8.42 7.57 1wffA3 LYS 66 HA 0.09 0.04 0.23 -0.75 4.32 3.93 1wffA3 LYS 66 HB2 -0.01 0.08 0.05 -0.04 1.87 1.96 1wffA3 LYS 66 HB3 0.03 -0.13 0.10 -0.04 1.79 1.75 1wffA3 LYS 66 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 1wffA3 LYS 66 HG3 -0.04 0.00 -0.02 -0.04 1.46 1.36 1wffA3 LYS 66 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 1wffA3 LYS 66 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 1wffA3 LYS 66 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1wffA3 LYS 66 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 1wffA3 SER 67 H 0.06 0.10 0.12 -0.55 8.46 8.19 1wffA3 SER 67 HA 0.07 0.10 0.31 -0.75 4.49 4.21 1wffA3 SER 67 HB2 0.05 0.03 0.17 -0.04 3.95 4.15 1wffA3 SER 67 HB3 0.04 -0.10 0.07 -0.04 3.93 3.90 1wffA3 ALA 68 H 0.05 -0.06 -0.53 -0.55 8.40 7.31 1wffA3 ALA 68 HA 0.04 -0.05 0.20 -0.75 4.34 3.78 1wffA3 ALA 68 HB3 0.09 0.03 -0.07 -0.04 1.41 1.42 1wffA3 GLY 69 H 0.03 -0.09 -0.41 -0.55 8.43 7.41 1wffA3 GLY 69 HA2 0.01 -0.06 0.28 -0.51 4.01 3.73 1wffA3 GLY 69 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1wffA3 ARG 70 H 0.01 0.07 0.05 -0.55 8.46 8.04 1wffA3 ARG 70 HA -0.02 0.12 0.70 -0.75 4.34 4.39 1wffA3 ARG 70 HB2 0.02 0.23 -0.24 -0.04 1.90 1.86 1wffA3 ARG 70 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.67 1wffA3 ARG 70 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.48 1wffA3 ARG 70 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 1wffA3 ARG 70 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1wffA3 ARG 70 HD3 -0.00 0.04 0.12 -0.04 3.22 3.33 1wffA3 ARG 71 H -0.06 0.19 0.09 -0.55 8.46 8.12 1wffA3 ARG 71 HA -0.29 0.10 0.84 -0.75 4.34 4.23 1wffA3 ARG 71 HB2 -0.15 -0.03 0.03 -0.04 1.90 1.72 1wffA3 ARG 71 HB3 -0.14 -0.00 0.11 -0.04 1.80 1.73 1wffA3 ARG 71 HG2 -0.37 0.16 -0.14 -0.04 1.67 1.28 1wffA3 ARG 71 HG3 -0.53 -0.03 0.04 -0.04 1.67 1.10 1wffA3 ARG 71 HD2 -0.18 -0.01 -0.02 -0.04 3.22 2.98 1wffA3 ARG 71 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.00 1wffA3 TYR 72 H -0.40 0.12 0.15 -0.55 8.29 7.61 1wffA3 TYR 72 HA -0.00 -0.06 0.35 -0.75 4.56 4.10 1wffA3 TYR 72 HB2 -0.00 0.10 0.04 -0.04 3.06 3.16 1wffA3 TYR 72 HB3 0.00 -0.03 0.14 -0.04 2.98 3.05 1wffA3 TYR 72 HD2 0.00 0.12 0.06 -0.04 7.15 7.29 1wffA3 TYR 72 HE2 0.00 -0.01 0.04 -0.04 6.85 6.84 1wffA3 LEU 73 H 0.08 -0.00 0.18 -0.55 8.37 8.08 1wffA3 LEU 73 HA 0.03 0.10 0.37 -0.75 4.35 4.09 1wffA3 LEU 73 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 1wffA3 LEU 73 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1wffA3 LEU 73 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1wffA3 LEU 73 HD13 0.00 0.02 0.06 -0.04 0.93 0.96 1wffA3 LEU 73 HD23 0.01 0.03 0.07 -0.04 0.89 0.97 1wffA3 GLU 74 H 0.03 0.13 0.11 -0.55 8.60 8.33 1wffA3 GLU 74 HA 0.07 0.21 0.96 -0.75 4.29 4.77 1wffA3 GLU 74 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 1wffA3 GLU 74 HB3 0.03 -0.03 0.18 -0.04 1.99 2.13 1wffA3 GLU 74 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.27 1wffA3 GLU 74 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 1wffA3 GLU 75 H 0.03 0.32 0.06 -0.55 8.60 8.46 1wffA3 GLU 75 HA 0.01 0.08 0.56 -0.75 4.29 4.19 1wffA3 GLU 75 HB2 0.01 0.11 -0.15 -0.04 2.09 2.01 1wffA3 GLU 75 HB3 0.01 -0.03 -0.11 -0.04 1.99 1.82 1wffA3 GLU 75 HG2 -0.01 -0.01 -0.23 -0.04 2.34 2.05 1wffA3 GLU 75 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1wffA3 ALA 76 H 0.00 0.23 0.10 -0.55 8.40 8.18 1wffA3 ALA 76 HA -0.01 0.08 0.59 -0.75 4.34 4.25 1wffA3 ALA 76 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 1wffA3 ASN 77 H -0.01 0.24 0.17 -0.55 8.53 8.39 1wffA3 ASN 77 HA -0.01 0.17 0.84 -0.75 4.76 5.01 1wffA3 ASN 77 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.86 1wffA3 ASN 77 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 1wffA3 ASN 77 HD21 -0.00 0.05 0.14 -0.04 7.03 7.18 1wffA3 ASN 77 HD22 -0.00 -0.07 -0.03 -0.04 7.74 7.60 1wffA3 PRO 78 HA -0.01 0.10 0.42 -0.51 4.44 4.44 1wffA3 PRO 78 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 1wffA3 PRO 78 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1wffA3 PRO 78 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1wffA3 PRO 78 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1wffA3 PRO 78 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1wffA3 PRO 78 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 1wffA3 VAL 79 H -0.01 0.22 0.15 -0.55 8.24 8.06 1wffA3 VAL 79 HA -0.01 0.01 0.53 -0.75 4.13 3.91 1wffA3 VAL 79 HB -0.01 0.14 -0.13 -0.04 2.12 2.09 1wffA3 VAL 79 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 1wffA3 VAL 79 HG23 -0.01 -0.05 0.06 -0.04 0.95 0.91 1wffA3 SER 80 H -0.01 0.07 0.13 -0.55 8.46 8.10 1wffA3 SER 80 HA -0.01 0.07 0.44 -0.75 4.49 4.24 1wffA3 SER 80 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1wffA3 SER 80 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1wffA3 GLY 81 H -0.00 0.14 0.16 -0.55 8.43 8.18 1wffA3 GLY 81 HA2 -0.01 0.03 0.47 -0.51 4.01 3.99 1wffA3 GLY 81 HA3 -0.01 0.12 0.34 -0.51 4.01 3.96 1wffA3 PRO 82 HA -0.00 0.04 0.44 -0.51 4.44 4.40 1wffA3 PRO 82 HB2 -0.00 -0.12 0.11 -0.04 2.28 2.22 1wffA3 PRO 82 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 1wffA3 PRO 82 HG2 -0.00 0.20 -0.03 -0.04 2.03 2.15 1wffA3 PRO 82 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 1wffA3 PRO 82 HD2 -0.00 0.17 0.19 -0.04 3.68 4.00 1wffA3 PRO 82 HD3 -0.00 0.08 0.13 -0.04 3.65 3.81 1wffA3 SER 83 H -0.00 0.03 0.17 -0.55 8.46 8.11 1wffA3 SER 83 HA -0.00 0.13 0.44 -0.75 4.49 4.30 1wffA3 SER 83 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1wffA3 SER 83 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 1wffA3 SER 84 H -0.00 -0.07 -0.04 -0.55 8.46 7.80 1wffA3 SER 84 HA -0.00 0.05 0.37 -0.75 4.49 4.15 1wffA3 SER 84 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 1wffA3 SER 84 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1wffA3 GLY 85 H -0.00 0.03 0.06 -0.55 8.43 7.97 1wffA3 GLY 85 HA2 -0.00 0.01 0.13 -0.51 4.01 3.63 1wffA3 GLY 85 HA3 -0.00 0.31 0.59 -0.51 4.01 4.40