============================================================================= 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 -45.751 41.854 -12.460 -99.200 -91.000 HIS 10 0.900 -41.696 36.754 -17.520 -99.200 -91.000 HIS 27 0.900 -4.898 8.446 -8.303 -99.200 -91.000 PHE 29 1.000 4.160 8.518 -7.237 -99.200 -91.000 PHE 41 1.000 -2.812 -4.780 -3.829 -99.200 -91.000 PHE 49 1.000 4.236 2.165 -6.530 -99.200 -91.000 HIS 53 0.900 2.725 -0.952 -12.573 -99.200 -91.000 TYR 55 0.840 4.065 -8.298 -6.941 -99.200 -91.000 HIS 59 0.900 7.251 0.714 -6.393 -99.200 -91.000 TYR 63 0.840 12.570 1.290 3.315 -99.200 -91.000 TYR 65 0.840 13.971 -2.714 -1.048 -99.200 -91.000 TYR 72 0.840 27.461 -3.006 8.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wffA6 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1wffA6 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 1wffA6 SER 2 H 0.00 0.22 0.18 -0.55 8.46 8.31 1wffA6 SER 2 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1wffA6 SER 2 HB2 0.00 -0.06 -0.22 -0.04 3.95 3.62 1wffA6 SER 2 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 1wffA6 SER 3 H 0.00 0.30 0.23 -0.55 8.46 8.44 1wffA6 SER 3 HA 0.00 0.07 0.47 -0.75 4.49 4.28 1wffA6 SER 3 HB2 0.00 0.11 -0.27 -0.04 3.95 3.75 1wffA6 SER 3 HB3 0.00 0.02 -0.06 -0.04 3.93 3.86 1wffA6 GLY 4 H 0.00 0.15 0.12 -0.55 8.43 8.16 1wffA6 GLY 4 HA2 0.00 0.20 0.73 -0.51 4.01 4.43 1wffA6 GLY 4 HA3 0.00 -0.01 0.36 -0.51 4.01 3.86 1wffA6 SER 5 H 0.00 0.25 0.16 -0.55 8.46 8.33 1wffA6 SER 5 HA 0.00 0.05 0.48 -0.75 4.49 4.27 1wffA6 SER 5 HB2 0.00 0.19 -0.23 -0.04 3.95 3.88 1wffA6 SER 5 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 1wffA6 SER 6 H 0.00 0.24 0.13 -0.55 8.46 8.29 1wffA6 SER 6 HA 0.01 0.11 0.71 -0.75 4.49 4.57 1wffA6 SER 6 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1wffA6 SER 6 HB3 0.01 0.01 -0.23 -0.04 3.93 3.68 1wffA6 GLY 7 H 0.02 0.24 0.19 -0.55 8.43 8.34 1wffA6 GLY 7 HA2 -0.02 0.17 0.82 -0.51 4.01 4.48 1wffA6 GLY 7 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1wffA6 ILE 8 H -0.09 0.24 0.21 -0.55 8.25 8.06 1wffA6 ILE 8 HA 0.09 0.17 0.84 -0.75 4.18 4.53 1wffA6 ILE 8 HB 0.01 0.04 0.04 -0.04 1.89 1.94 1wffA6 ILE 8 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1wffA6 ILE 8 HG13 -0.03 -0.07 0.07 -0.04 1.21 1.14 1wffA6 ILE 8 HG23 0.02 0.08 -0.20 -0.04 0.93 0.79 1wffA6 ILE 8 HD13 0.02 0.01 -0.26 -0.04 0.88 0.61 1wffA6 HIS 9 H 0.02 0.22 0.18 -0.55 8.41 8.28 1wffA6 HIS 9 HA -0.05 0.19 0.96 -0.75 4.63 4.97 1wffA6 HIS 9 HB2 -0.13 -0.00 0.06 -0.04 3.26 3.15 1wffA6 HIS 9 HB3 -0.07 0.02 0.01 -0.04 3.20 3.12 1wffA6 HIS 9 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.88 1wffA6 HIS 9 HE1 -0.03 -0.01 -0.18 -0.04 7.75 7.49 1wffA6 HIS 10 H 0.06 0.26 0.13 -0.55 8.41 8.32 1wffA6 HIS 10 HA 0.04 0.05 0.47 -0.75 4.63 4.43 1wffA6 HIS 10 HB2 0.01 -0.06 -0.24 -0.04 3.26 2.94 1wffA6 HIS 10 HB3 0.01 0.01 -0.07 -0.04 3.20 3.11 1wffA6 HIS 10 HD2 0.02 -0.07 -0.09 -0.04 6.97 6.78 1wffA6 HIS 10 HE1 0.02 -0.04 0.05 -0.04 7.75 7.74 1wffA6 LEU 11 H 0.16 0.19 0.05 -0.55 8.37 8.22 1wffA6 LEU 11 HA 0.05 0.12 0.50 -0.75 4.35 4.27 1wffA6 LEU 11 HB2 0.05 0.15 0.03 -0.04 1.64 1.82 1wffA6 LEU 11 HB3 0.05 -0.08 -0.09 -0.04 1.64 1.48 1wffA6 LEU 11 HG 0.03 0.08 -0.49 -0.04 1.64 1.21 1wffA6 LEU 11 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1wffA6 LEU 11 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1wffA6 PRO 12 HA 0.01 0.09 0.49 -0.51 4.44 4.53 1wffA6 PRO 12 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 1wffA6 PRO 12 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 1wffA6 PRO 12 HG2 0.01 0.03 0.13 -0.04 2.03 2.15 1wffA6 PRO 12 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1wffA6 PRO 12 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 1wffA6 PRO 12 HD3 0.01 0.10 0.10 -0.04 3.65 3.82 1wffA6 PRO 13 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1wffA6 PRO 13 HB2 0.01 0.02 -0.06 -0.04 2.28 2.20 1wffA6 PRO 13 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1wffA6 PRO 13 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1wffA6 PRO 13 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 1wffA6 PRO 13 HD2 0.01 0.02 0.28 -0.04 3.68 3.95 1wffA6 PRO 13 HD3 0.03 0.32 0.36 -0.04 3.65 4.32 1wffA6 VAL 14 H 0.01 0.15 0.17 -0.55 8.24 8.02 1wffA6 VAL 14 HA 0.00 0.17 0.93 -0.75 4.13 4.48 1wffA6 VAL 14 HB 0.00 -0.03 0.16 -0.04 2.12 2.22 1wffA6 VAL 14 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1wffA6 VAL 14 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1wffA6 LYS 15 H 0.00 0.29 0.11 -0.55 8.42 8.27 1wffA6 LYS 15 HA 0.00 0.08 0.59 -0.75 4.32 4.24 1wffA6 LYS 15 HB2 0.00 0.07 -0.28 -0.04 1.87 1.63 1wffA6 LYS 15 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.69 1wffA6 LYS 15 HG2 0.00 -0.00 -0.18 -0.04 1.46 1.24 1wffA6 LYS 15 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1wffA6 LYS 15 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 1wffA6 LYS 15 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1wffA6 LYS 15 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1wffA6 LYS 15 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1wffA6 ALA 16 H 0.00 0.24 0.12 -0.55 8.40 8.22 1wffA6 ALA 16 HA 0.00 0.13 0.61 -0.75 4.34 4.32 1wffA6 ALA 16 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 1wffA6 PRO 17 HA -0.00 0.04 0.46 -0.51 4.44 4.43 1wffA6 PRO 17 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.19 1wffA6 PRO 17 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1wffA6 PRO 17 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1wffA6 PRO 17 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1wffA6 PRO 17 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 1wffA6 PRO 17 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 1wffA6 LEU 18 H -0.00 0.16 0.14 -0.55 8.37 8.12 1wffA6 LEU 18 HA -0.00 0.18 0.93 -0.75 4.35 4.71 1wffA6 LEU 18 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 1wffA6 LEU 18 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.58 1wffA6 LEU 18 HG -0.00 0.05 -0.05 -0.04 1.64 1.59 1wffA6 LEU 18 HD13 -0.00 -0.08 -0.24 -0.04 0.93 0.57 1wffA6 LEU 18 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1wffA6 GLN 19 H -0.00 0.28 0.09 -0.55 8.47 8.29 1wffA6 GLN 19 HA -0.00 0.17 0.87 -0.75 4.36 4.64 1wffA6 GLN 19 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.05 1wffA6 GLN 19 HB3 -0.00 0.01 -0.12 -0.04 2.02 1.87 1wffA6 GLN 19 HG2 -0.00 0.08 0.05 -0.04 2.40 2.49 1wffA6 GLN 19 HG3 -0.00 -0.05 -0.23 -0.04 2.39 2.06 1wffA6 GLN 19 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 1wffA6 GLN 19 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1wffA6 THR 20 H -0.00 0.21 0.10 -0.55 8.28 8.04 1wffA6 THR 20 HA -0.00 0.19 0.96 -0.75 4.39 4.78 1wffA6 THR 20 HB -0.00 0.02 -0.04 -0.04 4.32 4.25 1wffA6 THR 20 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1wffA6 LYS 21 H -0.00 0.25 0.09 -0.55 8.42 8.20 1wffA6 LYS 21 HA -0.00 0.16 0.96 -0.75 4.32 4.68 1wffA6 LYS 21 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 1wffA6 LYS 21 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 1wffA6 LYS 21 HG2 -0.00 -0.05 -0.42 -0.04 1.46 0.95 1wffA6 LYS 21 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.32 1wffA6 LYS 21 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1wffA6 LYS 21 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1wffA6 LYS 21 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1wffA6 LYS 21 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 1wffA6 LYS 22 H -0.00 0.17 0.10 -0.55 8.42 8.14 1wffA6 LYS 22 HA -0.00 0.09 0.59 -0.75 4.32 4.24 1wffA6 LYS 22 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1wffA6 LYS 22 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1wffA6 LYS 22 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.38 1wffA6 LYS 22 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1wffA6 LYS 22 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1wffA6 LYS 22 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1wffA6 LYS 22 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1wffA6 LYS 22 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1wffA6 LYS 23 H -0.00 0.21 0.08 -0.55 8.42 8.16 1wffA6 LYS 23 HA -0.01 0.15 0.89 -0.75 4.32 4.60 1wffA6 LYS 23 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.86 1wffA6 LYS 23 HB3 -0.01 0.02 -0.13 -0.04 1.79 1.64 1wffA6 LYS 23 HG2 -0.00 0.03 0.12 -0.04 1.46 1.56 1wffA6 LYS 23 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.52 1wffA6 LYS 23 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1wffA6 LYS 23 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1wffA6 LYS 23 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1wffA6 LYS 23 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1wffA6 ILE 24 H -0.01 0.14 -0.03 -0.55 8.25 7.81 1wffA6 ILE 24 HA -0.00 -0.01 0.35 -0.75 4.18 3.77 1wffA6 ILE 24 HB -0.01 -0.03 0.08 -0.04 1.89 1.88 1wffA6 ILE 24 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 1wffA6 ILE 24 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.13 1wffA6 ILE 24 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 1wffA6 ILE 24 HD13 -0.02 0.01 -0.00 -0.04 0.88 0.83 1wffA6 MET 25 H 0.01 0.11 0.22 -0.55 8.47 8.26 1wffA6 MET 25 HA 0.03 0.14 0.90 -0.75 4.52 4.83 1wffA6 MET 25 HB2 0.07 -0.02 0.02 -0.04 2.15 2.18 1wffA6 MET 25 HB3 0.02 0.09 0.07 -0.04 2.03 2.17 1wffA6 MET 25 HG2 0.03 -0.05 0.18 -0.04 2.63 2.74 1wffA6 MET 25 HG3 0.07 0.00 0.02 -0.04 2.56 2.61 1wffA6 MET 25 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 1wffA6 LYS 26 H 0.06 0.22 0.09 -0.55 8.42 8.24 1wffA6 LYS 26 HA -0.03 0.10 0.68 -0.75 4.32 4.31 1wffA6 LYS 26 HB2 -0.03 0.00 -0.10 -0.04 1.87 1.71 1wffA6 LYS 26 HB3 -0.06 0.02 -0.07 -0.04 1.79 1.64 1wffA6 LYS 26 HG2 -0.07 0.01 0.08 -0.04 1.46 1.44 1wffA6 LYS 26 HG3 -0.03 0.00 -0.36 -0.04 1.46 1.04 1wffA6 LYS 26 HD2 -0.06 0.01 -0.11 -0.04 1.69 1.50 1wffA6 LYS 26 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.49 1wffA6 LYS 26 HE2 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1wffA6 LYS 26 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.84 1wffA6 HIS 27 H -0.33 0.29 0.11 -0.55 8.41 7.94 1wffA6 HIS 27 HA -0.02 -0.02 0.81 -0.75 4.63 4.64 1wffA6 HIS 27 HB2 -0.00 0.09 -0.37 -0.04 3.26 2.94 1wffA6 HIS 27 HB3 -0.01 -0.07 -0.20 -0.04 3.20 2.88 1wffA6 HIS 27 HD2 -0.01 0.08 -0.09 -0.04 6.97 6.91 1wffA6 HIS 27 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.63 1wffA6 CYS 28 H 0.08 0.51 0.05 -0.55 8.50 8.59 1wffA6 CYS 28 HA -0.01 0.23 0.22 -0.75 4.58 4.26 1wffA6 CYS 28 HB2 0.13 0.06 0.11 -0.04 2.97 3.23 1wffA6 CYS 28 HB3 0.13 -0.35 0.17 -0.04 2.97 2.88 1wffA6 PHE 29 H -0.15 0.16 0.38 -0.55 8.34 8.18 1wffA6 PHE 29 HA -0.12 0.27 0.80 -0.75 4.62 4.81 1wffA6 PHE 29 HB2 -0.44 0.03 0.12 -0.04 3.15 2.82 1wffA6 PHE 29 HB3 -0.76 -0.07 0.05 -0.04 3.06 2.23 1wffA6 PHE 29 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.15 1wffA6 PHE 29 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1wffA6 PHE 29 HZ 0.00 0.00 0.00 -0.04 7.32 7.28 1wffA6 LEU 30 H 0.48 -0.12 0.10 -0.55 8.37 8.29 1wffA6 LEU 30 HA 0.19 0.19 0.46 -0.75 4.35 4.44 1wffA6 LEU 30 HB2 0.44 0.05 0.12 -0.04 1.64 2.22 1wffA6 LEU 30 HB3 0.51 -0.30 0.19 -0.04 1.64 2.01 1wffA6 LEU 30 HG -0.01 0.03 -0.18 -0.04 1.64 1.44 1wffA6 LEU 30 HD13 0.06 0.03 0.03 -0.04 0.93 1.01 1wffA6 LEU 30 HD23 -0.76 0.02 -0.01 -0.04 0.89 0.10 1wffA6 CYS 31 H 0.33 -0.15 0.02 -0.55 8.50 8.16 1wffA6 CYS 31 HA 0.09 0.28 0.69 -0.75 4.58 4.89 1wffA6 CYS 31 HB2 0.12 0.09 -0.02 -0.04 2.97 3.12 1wffA6 CYS 31 HB3 0.32 0.05 0.03 -0.04 2.97 3.33 1wffA6 GLY 32 H 0.14 -0.27 -0.07 -0.55 8.43 7.69 1wffA6 GLY 32 HA2 0.16 0.45 0.05 -0.51 4.01 4.16 1wffA6 GLY 32 HA3 0.09 0.28 0.79 -0.51 4.01 4.66 1wffA6 LYS 33 H 0.09 -0.22 0.07 -0.55 8.42 7.82 1wffA6 LYS 33 HA 0.03 0.15 0.46 -0.75 4.32 4.20 1wffA6 LYS 33 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1wffA6 LYS 33 HB3 0.04 -0.18 0.11 -0.04 1.79 1.72 1wffA6 LYS 33 HG2 0.02 0.14 -0.28 -0.04 1.46 1.31 1wffA6 LYS 33 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1wffA6 LYS 33 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1wffA6 LYS 33 HD3 0.01 -0.14 0.01 -0.04 1.68 1.51 1wffA6 LYS 33 HE2 0.01 0.08 0.03 -0.04 2.99 3.06 1wffA6 LYS 33 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 1wffA6 LYS 34 H 0.02 0.13 0.18 -0.55 8.42 8.20 1wffA6 LYS 34 HA 0.06 0.11 0.47 -0.75 4.32 4.20 1wffA6 LYS 34 HB2 -0.00 -0.04 0.20 -0.04 1.87 1.98 1wffA6 LYS 34 HB3 -0.00 0.00 -0.01 -0.04 1.79 1.74 1wffA6 LYS 34 HG2 -0.03 0.05 0.06 -0.04 1.46 1.50 1wffA6 LYS 34 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1wffA6 LYS 34 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 1wffA6 LYS 34 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 1wffA6 LYS 34 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1wffA6 LYS 34 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1wffA6 THR 35 H 0.04 0.45 0.35 -0.55 8.28 8.57 1wffA6 THR 35 HA -0.04 0.04 0.92 -0.75 4.39 4.56 1wffA6 THR 35 HB -0.14 0.02 -0.32 -0.04 4.32 3.84 1wffA6 THR 35 HG23 0.02 0.02 -0.27 -0.04 1.22 0.95 1wffA6 GLY 36 H -0.06 0.09 0.05 -0.55 8.43 7.97 1wffA6 GLY 36 HA2 -0.04 0.18 0.33 -0.51 4.01 3.97 1wffA6 GLY 36 HA3 -0.05 -0.04 0.38 -0.51 4.01 3.79 1wffA6 LEU 37 H -0.05 0.11 0.15 -0.55 8.37 8.03 1wffA6 LEU 37 HA -0.07 0.17 0.40 -0.75 4.35 4.10 1wffA6 LEU 37 HB2 -0.04 0.00 0.16 -0.04 1.64 1.72 1wffA6 LEU 37 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.60 1wffA6 LEU 37 HG -0.04 0.07 -0.07 -0.04 1.64 1.56 1wffA6 LEU 37 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1wffA6 LEU 37 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1wffA6 ALA 38 H -0.07 -0.02 -0.05 -0.55 8.40 7.71 1wffA6 ALA 38 HA -0.09 0.19 0.45 -0.75 4.34 4.13 1wffA6 ALA 38 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 1wffA6 THR 39 H -0.15 -0.10 -0.23 -0.55 8.28 7.25 1wffA6 THR 39 HA -0.40 0.03 0.27 -0.75 4.39 3.54 1wffA6 THR 39 HB -0.15 -0.09 0.00 -0.04 4.32 4.03 1wffA6 THR 39 HG23 -0.06 0.03 0.02 -0.04 1.22 1.16 1wffA6 SER 40 H -0.28 0.38 -0.66 -0.55 8.46 7.36 1wffA6 SER 40 HA -0.25 -0.13 0.26 -0.75 4.49 3.61 1wffA6 SER 40 HB2 -0.12 -0.09 -0.10 -0.04 3.95 3.60 1wffA6 SER 40 HB3 -0.13 0.22 -0.02 -0.04 3.93 3.96 1wffA6 PHE 41 H -0.06 0.15 0.26 -0.55 8.34 8.13 1wffA6 PHE 41 HA -0.01 0.22 0.93 -0.75 4.62 5.01 1wffA6 PHE 41 HB2 0.02 -0.07 0.03 -0.04 3.15 3.09 1wffA6 PHE 41 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 1wffA6 PHE 41 HD2 -0.01 -0.04 -0.11 -0.04 7.28 7.07 1wffA6 PHE 41 HE2 -0.02 -0.22 0.02 -0.04 7.38 7.12 1wffA6 PHE 41 HZ -0.02 -0.14 0.01 -0.04 7.32 7.13 1wffA6 GLU 42 H 0.16 0.17 0.15 -0.55 8.60 8.54 1wffA6 GLU 42 HA 0.05 0.24 0.90 -0.75 4.29 4.72 1wffA6 GLU 42 HB2 0.01 0.03 -0.04 -0.04 2.09 2.05 1wffA6 GLU 42 HB3 0.05 -0.04 0.09 -0.04 1.99 2.04 1wffA6 GLU 42 HG2 0.03 0.04 -0.33 -0.04 2.34 2.04 1wffA6 GLU 42 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 1wffA6 CYS 43 H 0.09 0.36 0.08 -0.55 8.50 8.48 1wffA6 CYS 43 HA 0.15 0.24 0.84 -0.75 4.58 5.05 1wffA6 CYS 43 HB2 0.43 0.18 -0.02 -0.04 2.97 3.53 1wffA6 CYS 43 HB3 0.30 -0.09 0.07 -0.04 2.97 3.20 1wffA6 ARG 44 H 0.16 0.15 0.15 -0.55 8.46 8.37 1wffA6 ARG 44 HA 0.04 0.14 0.30 -0.75 4.34 4.07 1wffA6 ARG 44 HB2 0.48 -0.06 0.00 -0.04 1.90 2.28 1wffA6 ARG 44 HB3 0.38 0.08 0.03 -0.04 1.80 2.24 1wffA6 ARG 44 HG2 0.10 0.05 0.08 -0.04 1.67 1.86 1wffA6 ARG 44 HG3 0.11 -0.08 0.11 -0.04 1.67 1.77 1wffA6 ARG 44 HD2 0.28 0.01 -0.02 -0.04 3.22 3.45 1wffA6 ARG 44 HD3 0.13 0.06 0.02 -0.04 3.22 3.39 1wffA6 CYS 45 H 0.19 -0.07 -0.50 -0.55 8.50 7.57 1wffA6 CYS 45 HA -0.11 0.15 0.59 -0.75 4.58 4.46 1wffA6 CYS 45 HB2 0.09 0.06 0.08 -0.04 2.97 3.16 1wffA6 CYS 45 HB3 0.25 -0.12 0.11 -0.04 2.97 3.16 1wffA6 GLY 46 H 0.04 0.04 -0.17 -0.55 8.43 7.79 1wffA6 GLY 46 HA2 -0.05 0.09 0.31 -0.51 4.01 3.85 1wffA6 GLY 46 HA3 -0.08 0.21 0.86 -0.51 4.01 4.49 1wffA6 ASN 47 H -0.10 0.02 -0.16 -0.55 8.53 7.75 1wffA6 ASN 47 HA -0.34 0.08 0.37 -0.75 4.76 4.12 1wffA6 ASN 47 HB2 -0.22 -0.09 0.04 -0.04 2.88 2.56 1wffA6 ASN 47 HB3 -0.88 0.04 -0.03 -0.04 2.79 1.88 1wffA6 ASN 47 HD21 -0.11 -0.05 -0.01 -0.04 7.03 6.83 1wffA6 ASN 47 HD22 -0.36 0.06 -0.01 -0.04 7.74 7.39 1wffA6 ASN 48 H -0.38 0.13 0.19 -0.55 8.53 7.92 1wffA6 ASN 48 HA -0.12 0.42 0.97 -0.75 4.76 5.28 1wffA6 ASN 48 HB2 -0.13 0.07 0.03 -0.04 2.88 2.81 1wffA6 ASN 48 HB3 -0.19 -0.03 0.07 -0.04 2.79 2.60 1wffA6 ASN 48 HD21 -0.11 -0.01 -0.58 -0.04 7.03 6.30 1wffA6 ASN 48 HD22 -0.07 -0.03 -0.30 -0.04 7.74 7.30 1wffA6 PHE 49 H 0.14 0.44 0.19 -0.55 8.34 8.55 1wffA6 PHE 49 HA 0.10 -0.15 0.99 -0.75 4.62 4.80 1wffA6 PHE 49 HB2 0.13 0.14 -0.23 -0.04 3.15 3.15 1wffA6 PHE 49 HB3 0.21 -0.20 -0.12 -0.04 3.06 2.91 1wffA6 PHE 49 HD2 0.03 -0.12 -0.03 -0.04 7.28 7.12 1wffA6 PHE 49 HE2 -0.30 -0.02 -0.09 -0.04 7.38 6.93 1wffA6 PHE 49 HZ -0.38 0.06 -0.07 -0.04 7.32 6.88 1wffA6 CYS 50 H 0.31 -0.00 0.13 -0.55 8.50 8.39 1wffA6 CYS 50 HA 0.17 0.28 0.51 -0.75 4.58 4.79 1wffA6 CYS 50 HB2 0.03 0.05 0.13 -0.04 2.97 3.14 1wffA6 CYS 50 HB3 0.06 0.06 0.11 -0.04 2.97 3.16 1wffA6 ALA 51 H 0.25 0.22 0.15 -0.55 8.40 8.47 1wffA6 ALA 51 HA -0.10 0.17 0.35 -0.75 4.34 4.01 1wffA6 ALA 51 HB3 0.19 0.04 0.09 -0.04 1.41 1.69 1wffA6 SER 52 H 0.00 -0.07 -0.56 -0.55 8.46 7.29 1wffA6 SER 52 HA 0.11 0.21 0.62 -0.75 4.49 4.67 1wffA6 SER 52 HB2 -0.04 0.01 0.03 -0.04 3.95 3.91 1wffA6 SER 52 HB3 -0.33 -0.07 0.00 -0.04 3.93 3.50 1wffA6 HIS 53 H 0.04 0.04 -0.17 -0.55 8.41 7.78 1wffA6 HIS 53 HA 0.09 0.25 0.82 -0.75 4.63 5.03 1wffA6 HIS 53 HB2 0.23 -0.27 0.12 -0.04 3.26 3.30 1wffA6 HIS 53 HB3 0.00 0.10 0.08 -0.04 3.20 3.34 1wffA6 HIS 53 HD2 0.08 0.22 -0.42 -0.04 6.97 6.81 1wffA6 HIS 53 HE1 0.08 0.04 -0.02 -0.04 7.75 7.80 1wffA6 ARG 54 H -0.05 0.18 -0.46 -0.55 8.46 7.58 1wffA6 ARG 54 HA 0.19 0.00 0.22 -0.75 4.34 3.99 1wffA6 ARG 54 HB2 -0.38 -0.01 -0.06 -0.04 1.90 1.42 1wffA6 ARG 54 HB3 -0.31 0.03 -0.15 -0.04 1.80 1.33 1wffA6 ARG 54 HG2 -1.31 0.02 -0.09 -0.04 1.67 0.25 1wffA6 ARG 54 HG3 -1.07 -0.06 -0.36 -0.04 1.67 0.15 1wffA6 ARG 54 HD2 -1.45 0.00 -0.03 -0.04 3.22 1.71 1wffA6 ARG 54 HD3 -0.78 0.12 0.10 -0.04 3.22 2.62 1wffA6 TYR 55 H -0.12 0.08 -0.46 -0.55 8.29 7.24 1wffA6 TYR 55 HA -0.03 0.13 0.57 -0.75 4.56 4.47 1wffA6 TYR 55 HB2 -0.06 -0.08 -0.00 -0.04 3.06 2.88 1wffA6 TYR 55 HB3 -0.07 -0.01 0.03 -0.04 2.98 2.88 1wffA6 TYR 55 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 1wffA6 TYR 55 HE2 -0.06 0.05 0.03 -0.04 6.85 6.83 1wffA6 ALA 56 H 0.01 0.19 0.14 -0.55 8.40 8.20 1wffA6 ALA 56 HA -0.51 0.09 0.30 -0.75 4.34 3.47 1wffA6 ALA 56 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1wffA6 GLU 57 H -0.10 0.12 -0.09 -0.55 8.60 7.99 1wffA6 GLU 57 HA -0.09 0.08 0.34 -0.75 4.29 3.87 1wffA6 GLU 57 HB2 -0.06 0.08 0.00 -0.04 2.09 2.07 1wffA6 GLU 57 HB3 -0.06 0.03 0.08 -0.04 1.99 2.00 1wffA6 GLU 57 HG2 -0.09 0.06 -0.01 -0.04 2.34 2.26 1wffA6 GLU 57 HG3 -0.04 -0.22 -0.07 -0.04 2.34 1.97 1wffA6 ALA 58 H -0.05 -0.00 -0.53 -0.55 8.40 7.27 1wffA6 ALA 58 HA -0.03 0.01 0.34 -0.75 4.34 3.91 1wffA6 ALA 58 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1wffA6 HIS 59 H -0.51 0.49 -0.38 -0.55 8.41 7.46 1wffA6 HIS 59 HA -0.20 0.17 0.88 -0.75 4.63 4.73 1wffA6 HIS 59 HB2 -0.29 -0.03 0.12 -0.04 3.26 3.02 1wffA6 HIS 59 HB3 -0.72 -0.09 -0.02 -0.04 3.20 2.33 1wffA6 HIS 59 HD2 -0.93 0.35 -0.10 -0.04 6.97 6.24 1wffA6 HIS 59 HE1 0.18 -0.19 -0.01 -0.04 7.75 7.69 1wffA6 GLY 60 H -0.14 0.65 -0.19 -0.55 8.43 8.20 1wffA6 GLY 60 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.72 1wffA6 GLY 60 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.79 1wffA6 CYS 61 H -0.28 0.22 -0.43 -0.55 8.50 7.46 1wffA6 CYS 61 HA 0.24 -0.00 0.28 -0.75 4.58 4.34 1wffA6 CYS 61 HB2 -0.08 -0.12 0.05 -0.04 2.97 2.78 1wffA6 CYS 61 HB3 0.32 0.05 -0.12 -0.04 2.97 3.17 1wffA6 ASN 62 H 0.19 -0.07 0.19 -0.55 8.53 8.29 1wffA6 ASN 62 HA 0.00 0.26 0.85 -0.75 4.76 5.11 1wffA6 ASN 62 HB2 0.04 0.01 0.05 -0.04 2.88 2.93 1wffA6 ASN 62 HB3 0.09 0.09 0.08 -0.04 2.79 3.01 1wffA6 ASN 62 HD21 0.15 0.07 0.10 -0.04 7.03 7.31 1wffA6 ASN 62 HD22 0.09 -0.00 0.06 -0.04 7.74 7.85 1wffA6 TYR 63 H 0.19 -0.09 0.10 -0.55 8.29 7.94 1wffA6 TYR 63 HA -0.03 0.03 0.32 -0.75 4.56 4.13 1wffA6 TYR 63 HB2 0.05 0.03 0.06 -0.04 3.06 3.17 1wffA6 TYR 63 HB3 0.11 -0.14 -0.09 -0.04 2.98 2.83 1wffA6 TYR 63 HD2 0.15 -0.12 -0.13 -0.04 7.15 7.00 1wffA6 TYR 63 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.81 1wffA6 ASP 64 H -0.27 0.12 0.13 -0.55 8.40 7.83 1wffA6 ASP 64 HA -0.56 0.14 0.69 -0.75 4.63 4.14 1wffA6 ASP 64 HB2 -0.19 0.07 0.14 -0.04 2.71 2.69 1wffA6 ASP 64 HB3 -0.23 0.02 0.24 -0.04 2.70 2.69 1wffA6 TYR 65 H -1.10 0.32 0.10 -0.55 8.29 7.06 1wffA6 TYR 65 HA -0.33 0.24 0.71 -0.75 4.56 4.42 1wffA6 TYR 65 HB2 -0.04 0.02 0.11 -0.04 3.06 3.11 1wffA6 TYR 65 HB3 -0.09 -0.00 -0.10 -0.04 2.98 2.74 1wffA6 TYR 65 HD2 0.05 -0.02 -0.27 -0.04 7.15 6.86 1wffA6 TYR 65 HE2 -0.00 -0.08 -0.10 -0.04 6.85 6.63 1wffA6 LYS 66 H -0.18 0.05 -0.25 -0.55 8.42 7.49 1wffA6 LYS 66 HA 0.06 0.09 0.41 -0.75 4.32 4.12 1wffA6 LYS 66 HB2 -0.08 -0.00 0.09 -0.04 1.87 1.84 1wffA6 LYS 66 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.73 1wffA6 LYS 66 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.35 1wffA6 LYS 66 HG3 -0.04 0.03 -0.17 -0.04 1.46 1.23 1wffA6 LYS 66 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1wffA6 LYS 66 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1wffA6 LYS 66 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1wffA6 LYS 66 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1wffA6 SER 67 H -0.05 0.11 -0.14 -0.55 8.46 7.84 1wffA6 SER 67 HA -0.02 0.19 0.89 -0.75 4.49 4.79 1wffA6 SER 67 HB2 -0.06 -0.04 -0.05 -0.04 3.95 3.76 1wffA6 SER 67 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1wffA6 ALA 68 H 0.01 0.28 -0.11 -0.55 8.40 8.03 1wffA6 ALA 68 HA 0.04 0.17 0.85 -0.75 4.34 4.65 1wffA6 ALA 68 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 1wffA6 GLY 69 H 0.03 0.21 -0.10 -0.55 8.43 8.02 1wffA6 GLY 69 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 1wffA6 GLY 69 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1wffA6 ARG 70 H 0.02 0.14 0.07 -0.55 8.46 8.14 1wffA6 ARG 70 HA 0.03 0.21 0.95 -0.75 4.34 4.78 1wffA6 ARG 70 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.80 1wffA6 ARG 70 HB3 0.04 0.04 -0.09 -0.04 1.80 1.75 1wffA6 ARG 70 HG2 0.04 0.06 0.06 -0.04 1.67 1.79 1wffA6 ARG 70 HG3 0.03 0.02 0.08 -0.04 1.67 1.75 1wffA6 ARG 70 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1wffA6 ARG 70 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1wffA6 ARG 71 H 0.04 0.13 0.13 -0.55 8.46 8.21 1wffA6 ARG 71 HA 0.06 0.06 0.49 -0.75 4.34 4.20 1wffA6 ARG 71 HB2 0.03 0.00 0.13 -0.04 1.90 2.03 1wffA6 ARG 71 HB3 0.03 0.00 0.11 -0.04 1.80 1.90 1wffA6 ARG 71 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1wffA6 ARG 71 HG3 0.02 0.00 -0.01 -0.04 1.67 1.64 1wffA6 ARG 71 HD2 0.01 -0.02 -0.29 -0.04 3.22 2.88 1wffA6 ARG 71 HD3 0.03 0.00 -0.20 -0.04 3.22 3.01 1wffA6 TYR 72 H 0.12 0.25 0.22 -0.55 8.29 8.33 1wffA6 TYR 72 HA 0.00 0.08 0.61 -0.75 4.56 4.49 1wffA6 TYR 72 HB2 0.00 0.09 -0.15 -0.04 3.06 2.96 1wffA6 TYR 72 HB3 0.00 0.01 -0.06 -0.04 2.98 2.90 1wffA6 TYR 72 HD2 -0.00 -0.00 -0.25 -0.04 7.15 6.85 1wffA6 TYR 72 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.65 1wffA6 LEU 73 H -0.60 0.25 0.16 -0.55 8.37 7.63 1wffA6 LEU 73 HA -0.07 0.16 0.83 -0.75 4.35 4.52 1wffA6 LEU 73 HB2 -0.07 0.05 0.04 -0.04 1.64 1.61 1wffA6 LEU 73 HB3 -0.06 0.02 -0.16 -0.04 1.64 1.39 1wffA6 LEU 73 HG -0.18 0.00 -0.11 -0.04 1.64 1.31 1wffA6 LEU 73 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.74 1wffA6 LEU 73 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.66 1wffA6 GLU 74 H -0.05 0.20 0.16 -0.55 8.60 8.36 1wffA6 GLU 74 HA -0.15 0.18 0.99 -0.75 4.29 4.56 1wffA6 GLU 74 HB2 0.15 -0.02 -0.04 -0.04 2.09 2.13 1wffA6 GLU 74 HB3 0.04 -0.00 0.01 -0.04 1.99 2.00 1wffA6 GLU 74 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 1wffA6 GLU 74 HG3 0.09 -0.02 -0.03 -0.04 2.34 2.34 1wffA6 GLU 75 H -0.05 0.19 0.18 -0.55 8.60 8.38 1wffA6 GLU 75 HA -0.02 0.17 0.97 -0.75 4.29 4.66 1wffA6 GLU 75 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.07 1wffA6 GLU 75 HB3 -0.02 0.10 0.01 -0.04 1.99 2.03 1wffA6 GLU 75 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1wffA6 GLU 75 HG3 -0.05 -0.05 -0.27 -0.04 2.34 1.93 1wffA6 ALA 76 H -0.01 0.17 0.17 -0.55 8.40 8.19 1wffA6 ALA 76 HA -0.00 0.22 0.88 -0.75 4.34 4.68 1wffA6 ALA 76 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 1wffA6 ASN 77 H -0.00 0.17 0.08 -0.55 8.53 8.23 1wffA6 ASN 77 HA -0.00 0.20 0.93 -0.75 4.76 5.14 1wffA6 ASN 77 HB2 -0.00 -0.05 -0.10 -0.04 2.88 2.69 1wffA6 ASN 77 HB3 -0.00 -0.01 0.17 -0.04 2.79 2.91 1wffA6 ASN 77 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 1wffA6 ASN 77 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1wffA6 PRO 78 HA -0.00 0.06 0.41 -0.51 4.44 4.40 1wffA6 PRO 78 HB2 -0.00 0.06 0.03 -0.04 2.28 2.32 1wffA6 PRO 78 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1wffA6 PRO 78 HG2 -0.00 0.03 -0.06 -0.04 2.03 1.96 1wffA6 PRO 78 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1wffA6 PRO 78 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 1wffA6 PRO 78 HD3 -0.00 0.12 -0.02 -0.04 3.65 3.70 1wffA6 VAL 79 H -0.00 0.16 0.16 -0.55 8.24 8.01 1wffA6 VAL 79 HA -0.00 0.19 0.95 -0.75 4.13 4.52 1wffA6 VAL 79 HB -0.00 0.04 -0.04 -0.04 2.12 2.08 1wffA6 VAL 79 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.97 1wffA6 VAL 79 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1wffA6 SER 80 H -0.00 0.24 0.17 -0.55 8.46 8.32 1wffA6 SER 80 HA -0.00 0.17 0.84 -0.75 4.49 4.74 1wffA6 SER 80 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1wffA6 SER 80 HB3 -0.00 -0.01 -0.20 -0.04 3.93 3.68 1wffA6 GLY 81 H -0.00 0.15 0.17 -0.55 8.43 8.21 1wffA6 GLY 81 HA2 -0.00 0.20 0.98 -0.51 4.01 4.68 1wffA6 GLY 81 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 1wffA6 PRO 82 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1wffA6 PRO 82 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 1wffA6 PRO 82 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1wffA6 PRO 82 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.01 1wffA6 PRO 82 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1wffA6 PRO 82 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 1wffA6 PRO 82 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 1wffA6 SER 83 H -0.00 0.22 0.22 -0.55 8.46 8.35 1wffA6 SER 83 HA -0.00 0.13 0.59 -0.75 4.49 4.46 1wffA6 SER 83 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.03 1wffA6 SER 83 HB3 -0.00 0.12 -0.24 -0.04 3.93 3.77 1wffA6 SER 84 H -0.00 0.28 0.20 -0.55 8.46 8.39 1wffA6 SER 84 HA -0.00 0.14 0.60 -0.75 4.49 4.48 1wffA6 SER 84 HB2 -0.00 0.10 -0.15 -0.04 3.95 3.87 1wffA6 SER 84 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 1wffA6 GLY 85 H -0.00 0.23 0.06 -0.55 8.43 8.18 1wffA6 GLY 85 HA2 -0.00 0.08 0.17 -0.51 4.01 3.74 1wffA6 GLY 85 HA3 -0.00 0.19 0.48 -0.51 4.01 4.17