============================================================================= 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 -33.880 42.584 1.951 -99.200 -91.000 HIS 10 0.900 -28.077 40.698 6.756 -99.200 -91.000 HIS 27 0.900 -5.072 8.344 -7.688 -99.200 -91.000 PHE 29 1.000 3.924 8.751 -6.993 -99.200 -91.000 PHE 41 1.000 -2.611 -5.164 -3.299 -99.200 -91.000 PHE 49 1.000 4.038 2.360 -6.043 -99.200 -91.000 HIS 53 0.900 2.778 -0.873 -12.614 -99.200 -91.000 TYR 55 0.840 4.033 -8.296 -6.690 -99.200 -91.000 HIS 59 0.900 7.418 0.389 -6.409 -99.200 -91.000 TYR 63 0.840 12.376 1.838 3.164 -99.200 -91.000 TYR 65 0.840 14.073 -2.919 -0.749 -99.200 -91.000 TYR 72 0.840 18.945 -15.763 -0.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wffA12 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.65 1wffA12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1wffA12 SER 2 H 0.00 0.18 0.10 -0.55 8.46 8.20 1wffA12 SER 2 HA 0.00 0.05 0.48 -0.75 4.49 4.27 1wffA12 SER 2 HB2 0.00 0.21 -0.27 -0.04 3.95 3.85 1wffA12 SER 2 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.77 1wffA12 SER 3 H 0.00 0.31 0.21 -0.55 8.46 8.44 1wffA12 SER 3 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1wffA12 SER 3 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 1wffA12 SER 3 HB3 0.00 0.21 -0.04 -0.04 3.93 4.07 1wffA12 GLY 4 H 0.00 0.12 0.03 -0.55 8.43 8.04 1wffA12 GLY 4 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1wffA12 GLY 4 HA3 0.00 0.18 0.73 -0.51 4.01 4.42 1wffA12 SER 5 H 0.00 0.23 0.17 -0.55 8.46 8.32 1wffA12 SER 5 HA 0.00 0.13 0.64 -0.75 4.49 4.50 1wffA12 SER 5 HB2 0.00 -0.08 -0.05 -0.04 3.95 3.78 1wffA12 SER 5 HB3 0.00 0.03 -0.02 -0.04 3.93 3.91 1wffA12 SER 6 H 0.01 0.33 0.22 -0.55 8.46 8.47 1wffA12 SER 6 HA 0.01 0.08 0.41 -0.75 4.49 4.24 1wffA12 SER 6 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1wffA12 SER 6 HB3 0.01 0.20 0.01 -0.04 3.93 4.11 1wffA12 GLY 7 H 0.02 0.11 0.06 -0.55 8.43 8.07 1wffA12 GLY 7 HA2 0.03 -0.01 0.36 -0.51 4.01 3.87 1wffA12 GLY 7 HA3 0.02 0.24 0.96 -0.51 4.01 4.71 1wffA12 ILE 8 H 0.06 0.19 0.10 -0.55 8.25 8.05 1wffA12 ILE 8 HA 0.07 0.10 0.59 -0.75 4.18 4.18 1wffA12 ILE 8 HB 0.05 0.12 -0.15 -0.04 1.89 1.87 1wffA12 ILE 8 HG12 0.11 -0.01 -0.20 -0.04 1.49 1.35 1wffA12 ILE 8 HG13 0.11 0.00 0.02 -0.04 1.21 1.30 1wffA12 ILE 8 HG23 0.05 -0.03 0.03 -0.04 0.93 0.95 1wffA12 ILE 8 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 1wffA12 HIS 9 H 0.15 0.22 0.02 -0.55 8.41 8.26 1wffA12 HIS 9 HA 0.06 0.07 0.54 -0.75 4.63 4.54 1wffA12 HIS 9 HB2 0.03 0.13 0.08 -0.04 3.26 3.46 1wffA12 HIS 9 HB3 0.03 -0.06 -0.08 -0.04 3.20 3.05 1wffA12 HIS 9 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1wffA12 HIS 9 HE1 0.02 0.00 -0.05 -0.04 7.75 7.67 1wffA12 HIS 10 H -0.19 0.27 0.13 -0.55 8.41 8.07 1wffA12 HIS 10 HA -0.37 0.07 0.47 -0.75 4.63 4.05 1wffA12 HIS 10 HB2 -0.09 0.02 0.08 -0.04 3.26 3.23 1wffA12 HIS 10 HB3 -0.08 0.12 -0.25 -0.04 3.20 2.94 1wffA12 HIS 10 HD2 -0.04 -0.10 -0.11 -0.04 6.97 6.68 1wffA12 HIS 10 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.62 1wffA12 LEU 11 H -0.12 0.24 0.12 -0.55 8.37 8.06 1wffA12 LEU 11 HA -0.27 0.16 0.66 -0.75 4.35 4.15 1wffA12 LEU 11 HB2 -0.11 0.08 0.01 -0.04 1.64 1.58 1wffA12 LEU 11 HB3 -0.18 0.03 -0.19 -0.04 1.64 1.27 1wffA12 LEU 11 HG -0.11 -0.08 0.02 -0.04 1.64 1.43 1wffA12 LEU 11 HD13 -0.04 0.03 -0.32 -0.04 0.93 0.56 1wffA12 LEU 11 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.71 1wffA12 PRO 12 HA -0.01 0.10 0.48 -0.51 4.44 4.50 1wffA12 PRO 12 HB2 -0.01 0.07 -0.04 -0.04 2.28 2.26 1wffA12 PRO 12 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1wffA12 PRO 12 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 1wffA12 PRO 12 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 1wffA12 PRO 12 HD2 -0.11 0.10 0.21 -0.04 3.68 3.84 1wffA12 PRO 12 HD3 -0.11 0.12 0.12 -0.04 3.65 3.74 1wffA12 PRO 13 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1wffA12 PRO 13 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 1wffA12 PRO 13 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1wffA12 PRO 13 HG2 -0.00 0.01 0.15 -0.04 2.03 2.16 1wffA12 PRO 13 HG3 0.00 0.04 0.12 -0.04 2.03 2.14 1wffA12 PRO 13 HD2 0.00 0.04 0.25 -0.04 3.68 3.94 1wffA12 PRO 13 HD3 -0.00 0.25 0.31 -0.04 3.65 4.17 1wffA12 VAL 14 H -0.01 0.15 0.12 -0.55 8.24 7.95 1wffA12 VAL 14 HA -0.01 0.16 0.82 -0.75 4.13 4.35 1wffA12 VAL 14 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 1wffA12 VAL 14 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1wffA12 VAL 14 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 1wffA12 LYS 15 H -0.00 0.32 -0.16 -0.55 8.42 8.03 1wffA12 LYS 15 HA -0.00 0.01 0.44 -0.75 4.32 4.01 1wffA12 LYS 15 HB2 -0.00 0.15 -0.25 -0.04 1.87 1.72 1wffA12 LYS 15 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1wffA12 LYS 15 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.27 1wffA12 LYS 15 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1wffA12 LYS 15 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1wffA12 LYS 15 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 1wffA12 LYS 15 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1wffA12 LYS 15 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wffA12 ALA 16 H -0.00 0.18 0.01 -0.55 8.40 8.04 1wffA12 ALA 16 HA -0.00 0.14 0.53 -0.75 4.34 4.26 1wffA12 ALA 16 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 1wffA12 PRO 17 HA -0.00 0.03 0.48 -0.51 4.44 4.44 1wffA12 PRO 17 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1wffA12 PRO 17 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1wffA12 PRO 17 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 1wffA12 PRO 17 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1wffA12 PRO 17 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1wffA12 PRO 17 HD3 -0.00 0.11 0.08 -0.04 3.65 3.81 1wffA12 LEU 18 H -0.00 0.17 0.26 -0.55 8.37 8.25 1wffA12 LEU 18 HA -0.00 0.17 0.95 -0.75 4.35 4.71 1wffA12 LEU 18 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 1wffA12 LEU 18 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.63 1wffA12 LEU 18 HG -0.00 -0.05 0.19 -0.04 1.64 1.74 1wffA12 LEU 18 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1wffA12 LEU 18 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1wffA12 GLN 19 H -0.00 0.25 0.19 -0.55 8.47 8.37 1wffA12 GLN 19 HA -0.00 0.17 0.71 -0.75 4.36 4.48 1wffA12 GLN 19 HB2 -0.00 0.01 -0.09 -0.04 2.15 2.03 1wffA12 GLN 19 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1wffA12 GLN 19 HG2 -0.00 0.11 -0.05 -0.04 2.40 2.42 1wffA12 GLN 19 HG3 -0.00 -0.06 -0.61 -0.04 2.39 1.68 1wffA12 GLN 19 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 1wffA12 GLN 19 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1wffA12 THR 20 H -0.00 0.21 0.07 -0.55 8.28 8.01 1wffA12 THR 20 HA -0.00 0.17 0.91 -0.75 4.39 4.71 1wffA12 THR 20 HB -0.00 -0.00 0.01 -0.04 4.32 4.28 1wffA12 THR 20 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.07 1wffA12 LYS 21 H -0.00 0.26 -0.01 -0.55 8.42 8.11 1wffA12 LYS 21 HA -0.01 0.10 0.73 -0.75 4.32 4.38 1wffA12 LYS 21 HB2 -0.00 -0.02 -0.28 -0.04 1.87 1.53 1wffA12 LYS 21 HB3 -0.00 0.00 -0.01 -0.04 1.79 1.74 1wffA12 LYS 21 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1wffA12 LYS 21 HG3 -0.01 0.12 -0.10 -0.04 1.46 1.43 1wffA12 LYS 21 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1wffA12 LYS 21 HD3 -0.00 0.08 0.19 -0.04 1.68 1.91 1wffA12 LYS 21 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1wffA12 LYS 21 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1wffA12 LYS 22 H -0.01 0.14 0.10 -0.55 8.42 8.10 1wffA12 LYS 22 HA -0.01 0.04 0.48 -0.75 4.32 4.07 1wffA12 LYS 22 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1wffA12 LYS 22 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1wffA12 LYS 22 HG2 -0.01 -0.02 0.16 -0.04 1.46 1.55 1wffA12 LYS 22 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.35 1wffA12 LYS 22 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 1wffA12 LYS 22 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1wffA12 LYS 22 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1wffA12 LYS 22 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1wffA12 LYS 23 H -0.01 0.14 0.14 -0.55 8.42 8.14 1wffA12 LYS 23 HA -0.01 0.23 0.83 -0.75 4.32 4.62 1wffA12 LYS 23 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 1wffA12 LYS 23 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.92 1wffA12 LYS 23 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1wffA12 LYS 23 HG3 -0.00 0.10 -0.48 -0.04 1.46 1.04 1wffA12 LYS 23 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1wffA12 LYS 23 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1wffA12 LYS 23 HE2 -0.00 0.10 0.05 -0.04 2.99 3.10 1wffA12 LYS 23 HE3 -0.00 -0.08 0.07 -0.04 2.99 2.93 1wffA12 ILE 24 H -0.01 0.10 -0.21 -0.55 8.25 7.58 1wffA12 ILE 24 HA -0.01 0.13 0.69 -0.75 4.18 4.24 1wffA12 ILE 24 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 1wffA12 ILE 24 HG12 -0.02 -0.15 -0.00 -0.04 1.49 1.28 1wffA12 ILE 24 HG13 -0.02 0.04 -0.00 -0.04 1.21 1.18 1wffA12 ILE 24 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1wffA12 ILE 24 HD13 -0.02 0.04 -0.06 -0.04 0.88 0.80 1wffA12 MET 25 H -0.01 0.25 0.14 -0.55 8.47 8.31 1wffA12 MET 25 HA -0.02 0.11 0.91 -0.75 4.52 4.77 1wffA12 MET 25 HB2 0.01 0.04 -0.18 -0.04 2.15 1.98 1wffA12 MET 25 HB3 0.04 0.03 0.09 -0.04 2.03 2.15 1wffA12 MET 25 HG2 0.06 0.01 -0.17 -0.04 2.63 2.49 1wffA12 MET 25 HG3 0.01 -0.07 0.04 -0.04 2.56 2.49 1wffA12 MET 25 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1wffA12 LYS 26 H -0.05 0.19 0.15 -0.55 8.42 8.16 1wffA12 LYS 26 HA -0.23 0.18 0.67 -0.75 4.32 4.19 1wffA12 LYS 26 HB2 -0.10 0.15 0.17 -0.04 1.87 2.05 1wffA12 LYS 26 HB3 -0.14 -0.01 -0.00 -0.04 1.79 1.59 1wffA12 LYS 26 HG2 -0.14 0.03 -0.02 -0.04 1.46 1.29 1wffA12 LYS 26 HG3 -0.09 -0.03 -0.06 -0.04 1.46 1.23 1wffA12 LYS 26 HD2 -0.10 0.09 -0.00 -0.04 1.69 1.63 1wffA12 LYS 26 HD3 -0.12 -0.02 -0.06 -0.04 1.68 1.44 1wffA12 LYS 26 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.81 1wffA12 LYS 26 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1wffA12 HIS 27 H -0.43 0.30 0.15 -0.55 8.41 7.88 1wffA12 HIS 27 HA -0.01 -0.03 0.71 -0.75 4.63 4.55 1wffA12 HIS 27 HB2 0.01 0.06 -0.38 -0.04 3.26 2.91 1wffA12 HIS 27 HB3 -0.00 -0.03 -0.30 -0.04 3.20 2.82 1wffA12 HIS 27 HD2 0.04 0.24 -0.18 -0.04 6.97 7.03 1wffA12 HIS 27 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1wffA12 CYS 28 H 0.13 0.49 0.10 -0.55 8.50 8.67 1wffA12 CYS 28 HA 0.15 0.23 0.28 -0.75 4.58 4.49 1wffA12 CYS 28 HB2 0.16 0.05 0.12 -0.04 2.97 3.26 1wffA12 CYS 28 HB3 0.17 -0.37 0.20 -0.04 2.97 2.93 1wffA12 PHE 29 H 0.37 0.23 0.39 -0.55 8.34 8.77 1wffA12 PHE 29 HA 0.13 0.25 0.79 -0.75 4.62 5.03 1wffA12 PHE 29 HB2 -0.12 0.03 0.11 -0.04 3.15 3.13 1wffA12 PHE 29 HB3 -0.07 -0.07 0.04 -0.04 3.06 2.91 1wffA12 PHE 29 HD2 0.17 -0.00 -0.08 -0.04 7.28 7.33 1wffA12 PHE 29 HE2 0.06 0.00 -0.01 -0.04 7.38 7.40 1wffA12 PHE 29 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 1wffA12 LEU 30 H 0.59 -0.12 0.09 -0.55 8.37 8.38 1wffA12 LEU 30 HA 0.05 0.22 0.55 -0.75 4.35 4.41 1wffA12 LEU 30 HB2 -0.07 0.07 0.10 -0.04 1.64 1.69 1wffA12 LEU 30 HB3 0.20 -0.24 0.18 -0.04 1.64 1.74 1wffA12 LEU 30 HG -0.08 0.02 -0.26 -0.04 1.64 1.28 1wffA12 LEU 30 HD13 -0.04 0.03 0.01 -0.04 0.93 0.89 1wffA12 LEU 30 HD23 -0.49 -0.01 -0.02 -0.04 0.89 0.33 1wffA12 CYS 31 H 0.26 -0.15 0.01 -0.55 8.50 8.07 1wffA12 CYS 31 HA 0.07 0.26 0.63 -0.75 4.58 4.78 1wffA12 CYS 31 HB2 0.12 0.10 -0.02 -0.04 2.97 3.12 1wffA12 CYS 31 HB3 0.35 0.02 0.04 -0.04 2.97 3.34 1wffA12 GLY 32 H 0.13 -0.24 -0.14 -0.55 8.43 7.63 1wffA12 GLY 32 HA2 0.07 0.42 0.14 -0.51 4.01 4.13 1wffA12 GLY 32 HA3 -0.02 0.24 0.71 -0.51 4.01 4.43 1wffA12 LYS 33 H 0.08 -0.19 0.07 -0.55 8.42 7.84 1wffA12 LYS 33 HA 0.01 0.25 0.77 -0.75 4.32 4.60 1wffA12 LYS 33 HB2 0.02 0.07 -0.02 -0.04 1.87 1.90 1wffA12 LYS 33 HB3 0.03 -0.17 0.06 -0.04 1.79 1.67 1wffA12 LYS 33 HG2 0.01 0.27 -0.18 -0.04 1.46 1.52 1wffA12 LYS 33 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 1wffA12 LYS 33 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1wffA12 LYS 33 HD3 -0.01 -0.13 -0.00 -0.04 1.68 1.49 1wffA12 LYS 33 HE2 0.00 0.05 0.03 -0.04 2.99 3.04 1wffA12 LYS 33 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1wffA12 LYS 34 H 0.02 0.16 0.14 -0.55 8.42 8.19 1wffA12 LYS 34 HA 0.08 0.13 0.50 -0.75 4.32 4.28 1wffA12 LYS 34 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 1wffA12 LYS 34 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 1wffA12 LYS 34 HG2 0.01 -0.01 0.11 -0.04 1.46 1.52 1wffA12 LYS 34 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.41 1wffA12 LYS 34 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1wffA12 LYS 34 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1wffA12 LYS 34 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1wffA12 LYS 34 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1wffA12 THR 35 H 0.02 0.50 0.30 -0.55 8.28 8.55 1wffA12 THR 35 HA -0.04 0.16 0.90 -0.75 4.39 4.66 1wffA12 THR 35 HB -0.15 -0.11 -0.21 -0.04 4.32 3.81 1wffA12 THR 35 HG23 -0.01 0.02 -0.28 -0.04 1.22 0.91 1wffA12 GLY 36 H -0.05 0.32 0.19 -0.55 8.43 8.34 1wffA12 GLY 36 HA2 -0.04 0.09 0.35 -0.51 4.01 3.90 1wffA12 GLY 36 HA3 -0.06 0.14 0.99 -0.51 4.01 4.57 1wffA12 LEU 37 H -0.06 0.07 0.17 -0.55 8.37 8.01 1wffA12 LEU 37 HA -0.08 0.25 0.89 -0.75 4.35 4.65 1wffA12 LEU 37 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 1wffA12 LEU 37 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.62 1wffA12 LEU 37 HG -0.04 0.03 0.04 -0.04 1.64 1.63 1wffA12 LEU 37 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.87 1wffA12 LEU 37 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 1wffA12 ALA 38 H -0.07 -0.03 0.12 -0.55 8.40 7.87 1wffA12 ALA 38 HA -0.07 0.19 0.46 -0.75 4.34 4.16 1wffA12 ALA 38 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 1wffA12 THR 39 H -0.16 0.04 -0.02 -0.55 8.28 7.59 1wffA12 THR 39 HA -0.56 0.04 0.25 -0.75 4.39 3.37 1wffA12 THR 39 HB -0.20 -0.05 -0.08 -0.04 4.32 3.95 1wffA12 THR 39 HG23 -0.12 0.01 -0.04 -0.04 1.22 1.02 1wffA12 SER 40 H -0.30 -0.10 -0.78 -0.55 8.46 6.73 1wffA12 SER 40 HA -0.26 -0.08 0.16 -0.75 4.49 3.56 1wffA12 SER 40 HB2 -0.15 -0.03 -0.12 -0.04 3.95 3.61 1wffA12 SER 40 HB3 -0.16 -0.04 -0.18 -0.04 3.93 3.51 1wffA12 PHE 41 H -0.13 0.16 0.23 -0.55 8.34 8.05 1wffA12 PHE 41 HA -0.03 0.22 0.95 -0.75 4.62 5.01 1wffA12 PHE 41 HB2 0.00 -0.07 0.03 -0.04 3.15 3.06 1wffA12 PHE 41 HB3 -0.03 -0.02 0.03 -0.04 3.06 3.00 1wffA12 PHE 41 HD2 -0.03 -0.08 -0.12 -0.04 7.28 7.02 1wffA12 PHE 41 HE2 -0.03 -0.16 -0.03 -0.04 7.38 7.12 1wffA12 PHE 41 HZ -0.02 -0.13 -0.03 -0.04 7.32 7.10 1wffA12 GLU 42 H 0.14 0.20 0.13 -0.55 8.60 8.53 1wffA12 GLU 42 HA -0.02 0.13 0.83 -0.75 4.29 4.47 1wffA12 GLU 42 HB2 -0.01 0.02 -0.07 -0.04 2.09 1.99 1wffA12 GLU 42 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1wffA12 GLU 42 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 1wffA12 GLU 42 HG3 -0.04 0.11 -0.15 -0.04 2.34 2.23 1wffA12 CYS 43 H 0.01 0.17 0.13 -0.55 8.50 8.27 1wffA12 CYS 43 HA 0.14 0.24 0.77 -0.75 4.58 4.97 1wffA12 CYS 43 HB2 0.44 0.26 0.07 -0.04 2.97 3.70 1wffA12 CYS 43 HB3 0.28 -0.20 0.15 -0.04 2.97 3.15 1wffA12 ARG 44 H 0.17 0.16 0.15 -0.55 8.46 8.38 1wffA12 ARG 44 HA -0.01 0.14 0.31 -0.75 4.34 4.03 1wffA12 ARG 44 HB2 0.44 -0.07 0.01 -0.04 1.90 2.25 1wffA12 ARG 44 HB3 0.28 0.07 -0.00 -0.04 1.80 2.11 1wffA12 ARG 44 HG2 0.12 0.06 0.07 -0.04 1.67 1.88 1wffA12 ARG 44 HG3 0.19 -0.07 0.10 -0.04 1.67 1.86 1wffA12 ARG 44 HD2 0.49 -0.01 -0.03 -0.04 3.22 3.63 1wffA12 ARG 44 HD3 0.20 0.05 0.00 -0.04 3.22 3.43 1wffA12 CYS 45 H 0.16 -0.04 -0.33 -0.55 8.50 7.73 1wffA12 CYS 45 HA -0.20 0.10 0.45 -0.75 4.58 4.19 1wffA12 CYS 45 HB2 0.07 0.10 0.01 -0.04 2.97 3.11 1wffA12 CYS 45 HB3 0.22 -0.13 0.11 -0.04 2.97 3.14 1wffA12 GLY 46 H -0.02 -0.06 -0.19 -0.55 8.43 7.61 1wffA12 GLY 46 HA2 -0.10 0.08 0.23 -0.51 4.01 3.71 1wffA12 GLY 46 HA3 -0.13 0.24 0.87 -0.51 4.01 4.48 1wffA12 ASN 47 H -0.16 -0.10 0.11 -0.55 8.53 7.83 1wffA12 ASN 47 HA -0.44 0.24 0.94 -0.75 4.76 4.74 1wffA12 ASN 47 HB2 -0.46 -0.08 0.07 -0.04 2.88 2.37 1wffA12 ASN 47 HB3 -0.93 0.04 -0.05 -0.04 2.79 1.81 1wffA12 ASN 47 HD21 0.19 -0.04 -0.04 -0.04 7.03 7.09 1wffA12 ASN 47 HD22 -0.10 0.06 -0.08 -0.04 7.74 7.57 1wffA12 ASN 48 H -0.41 0.20 0.14 -0.55 8.53 7.92 1wffA12 ASN 48 HA -0.26 0.33 0.62 -0.75 4.76 4.70 1wffA12 ASN 48 HB2 -0.19 0.04 0.05 -0.04 2.88 2.74 1wffA12 ASN 48 HB3 -0.19 0.06 0.12 -0.04 2.79 2.73 1wffA12 ASN 48 HD21 -0.06 0.07 -0.95 -0.04 7.03 6.05 1wffA12 ASN 48 HD22 -0.07 -0.11 -0.51 -0.04 7.74 7.01 1wffA12 PHE 49 H -0.04 0.47 0.31 -0.55 8.34 8.53 1wffA12 PHE 49 HA 0.10 -0.16 0.99 -0.75 4.62 4.80 1wffA12 PHE 49 HB2 0.12 0.13 -0.06 -0.04 3.15 3.30 1wffA12 PHE 49 HB3 0.18 -0.15 -0.03 -0.04 3.06 3.02 1wffA12 PHE 49 HD2 0.04 -0.20 0.07 -0.04 7.28 7.15 1wffA12 PHE 49 HE2 -0.12 -0.07 -0.05 -0.04 7.38 7.10 1wffA12 PHE 49 HZ -0.22 0.02 -0.05 -0.04 7.32 7.02 1wffA12 CYS 50 H 0.28 0.01 0.10 -0.55 8.50 8.34 1wffA12 CYS 50 HA 0.08 0.23 0.48 -0.75 4.58 4.61 1wffA12 CYS 50 HB2 0.01 0.03 0.14 -0.04 2.97 3.10 1wffA12 CYS 50 HB3 0.04 0.06 0.07 -0.04 2.97 3.11 1wffA12 ALA 51 H 0.11 0.20 0.12 -0.55 8.40 8.28 1wffA12 ALA 51 HA 0.36 0.17 0.36 -0.75 4.34 4.48 1wffA12 ALA 51 HB3 0.20 0.04 0.08 -0.04 1.41 1.69 1wffA12 SER 52 H 0.02 -0.01 -0.30 -0.55 8.46 7.63 1wffA12 SER 52 HA 0.14 0.18 0.52 -0.75 4.49 4.57 1wffA12 SER 52 HB2 -0.05 0.01 0.06 -0.04 3.95 3.93 1wffA12 SER 52 HB3 -0.41 -0.06 0.00 -0.04 3.93 3.42 1wffA12 HIS 53 H 0.03 -0.03 -0.31 -0.55 8.41 7.56 1wffA12 HIS 53 HA 0.15 0.23 0.77 -0.75 4.63 5.03 1wffA12 HIS 53 HB2 0.12 -0.24 0.10 -0.04 3.26 3.20 1wffA12 HIS 53 HB3 -0.04 0.10 0.08 -0.04 3.20 3.30 1wffA12 HIS 53 HD2 0.07 0.22 -0.47 -0.04 6.97 6.75 1wffA12 HIS 53 HE1 0.04 0.05 -0.04 -0.04 7.75 7.75 1wffA12 ARG 54 H 0.18 0.15 -0.54 -0.55 8.46 7.70 1wffA12 ARG 54 HA 0.32 0.01 0.32 -0.75 4.34 4.23 1wffA12 ARG 54 HB2 -0.07 -0.03 -0.06 -0.04 1.90 1.70 1wffA12 ARG 54 HB3 0.21 0.05 -0.09 -0.04 1.80 1.92 1wffA12 ARG 54 HG2 -0.78 0.03 0.01 -0.04 1.67 0.89 1wffA12 ARG 54 HG3 -1.13 -0.07 -0.27 -0.04 1.67 0.17 1wffA12 ARG 54 HD2 -1.20 0.00 -0.01 -0.04 3.22 1.97 1wffA12 ARG 54 HD3 -0.30 0.10 0.15 -0.04 3.22 3.13 1wffA12 TYR 55 H 0.17 0.09 -0.25 -0.55 8.29 7.75 1wffA12 TYR 55 HA 0.05 0.13 0.49 -0.75 4.56 4.47 1wffA12 TYR 55 HB2 -0.01 -0.10 -0.02 -0.04 3.06 2.89 1wffA12 TYR 55 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 1wffA12 TYR 55 HD2 0.00 0.01 -0.00 -0.04 7.15 7.12 1wffA12 TYR 55 HE2 -0.03 0.09 0.05 -0.04 6.85 6.91 1wffA12 ALA 56 H 0.09 0.17 0.15 -0.55 8.40 8.26 1wffA12 ALA 56 HA -0.46 0.14 0.41 -0.75 4.34 3.67 1wffA12 ALA 56 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1wffA12 GLU 57 H -0.04 0.11 -0.00 -0.55 8.60 8.11 1wffA12 GLU 57 HA -0.06 0.12 0.36 -0.75 4.29 3.96 1wffA12 GLU 57 HB2 -0.05 0.10 0.02 -0.04 2.09 2.12 1wffA12 GLU 57 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 1wffA12 GLU 57 HG2 -0.03 -0.19 0.03 -0.04 2.34 2.11 1wffA12 GLU 57 HG3 -0.07 0.11 -0.14 -0.04 2.34 2.20 1wffA12 ALA 58 H -0.01 -0.04 -0.51 -0.55 8.40 7.30 1wffA12 ALA 58 HA -0.01 0.06 0.33 -0.75 4.34 3.96 1wffA12 ALA 58 HB3 0.18 0.06 0.04 -0.04 1.41 1.65 1wffA12 HIS 59 H -0.37 0.30 -0.48 -0.55 8.41 7.32 1wffA12 HIS 59 HA -0.19 0.19 0.84 -0.75 4.63 4.71 1wffA12 HIS 59 HB2 -0.38 -0.03 0.13 -0.04 3.26 2.94 1wffA12 HIS 59 HB3 -0.47 -0.06 -0.00 -0.04 3.20 2.63 1wffA12 HIS 59 HD2 -0.31 0.29 -0.08 -0.04 6.97 6.83 1wffA12 HIS 59 HE1 0.23 -0.21 0.03 -0.04 7.75 7.76 1wffA12 GLY 60 H -0.12 0.52 -0.37 -0.55 8.43 7.92 1wffA12 GLY 60 HA2 -0.05 -0.04 0.32 -0.51 4.01 3.74 1wffA12 GLY 60 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 1wffA12 CYS 61 H -0.27 0.42 -0.28 -0.55 8.50 7.83 1wffA12 CYS 61 HA 0.28 -0.01 0.32 -0.75 4.58 4.41 1wffA12 CYS 61 HB2 -0.04 -0.10 0.11 -0.04 2.97 2.90 1wffA12 CYS 61 HB3 0.28 0.03 -0.08 -0.04 2.97 3.16 1wffA12 ASN 62 H 0.18 -0.04 0.21 -0.55 8.53 8.33 1wffA12 ASN 62 HA 0.00 0.24 0.80 -0.75 4.76 5.06 1wffA12 ASN 62 HB2 0.04 -0.00 0.04 -0.04 2.88 2.92 1wffA12 ASN 62 HB3 0.08 0.10 0.09 -0.04 2.79 3.02 1wffA12 ASN 62 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1wffA12 ASN 62 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.76 1wffA12 TYR 63 H 0.19 -0.10 0.09 -0.55 8.29 7.92 1wffA12 TYR 63 HA -0.04 0.05 0.31 -0.75 4.56 4.13 1wffA12 TYR 63 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 1wffA12 TYR 63 HB3 0.07 -0.13 -0.09 -0.04 2.98 2.79 1wffA12 TYR 63 HD2 0.11 -0.08 -0.13 -0.04 7.15 7.01 1wffA12 TYR 63 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.81 1wffA12 ASP 64 H -0.67 0.13 0.13 -0.55 8.40 7.44 1wffA12 ASP 64 HA -0.58 0.21 0.80 -0.75 4.63 4.31 1wffA12 ASP 64 HB2 -0.24 0.11 0.10 -0.04 2.71 2.64 1wffA12 ASP 64 HB3 -0.34 -0.00 0.23 -0.04 2.70 2.56 1wffA12 TYR 65 H -0.90 0.33 0.03 -0.55 8.29 7.19 1wffA12 TYR 65 HA -0.18 0.17 0.85 -0.75 4.56 4.65 1wffA12 TYR 65 HB2 0.04 0.02 0.17 -0.04 3.06 3.25 1wffA12 TYR 65 HB3 0.12 -0.00 -0.08 -0.04 2.98 2.97 1wffA12 TYR 65 HD2 0.10 -0.02 -0.18 -0.04 7.15 7.00 1wffA12 TYR 65 HE2 0.03 -0.06 -0.08 -0.04 6.85 6.71 1wffA12 LYS 66 H -0.09 0.06 -0.26 -0.55 8.42 7.58 1wffA12 LYS 66 HA 0.10 0.27 0.76 -0.75 4.32 4.70 1wffA12 LYS 66 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.79 1wffA12 LYS 66 HB3 0.01 0.08 -0.03 -0.04 1.79 1.81 1wffA12 LYS 66 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.46 1wffA12 LYS 66 HG3 0.07 0.05 -0.11 -0.04 1.46 1.43 1wffA12 LYS 66 HD2 -0.17 -0.21 -0.02 -0.04 1.69 1.25 1wffA12 LYS 66 HD3 -0.11 0.07 0.00 -0.04 1.68 1.60 1wffA12 LYS 66 HE2 -0.09 0.02 -0.08 -0.04 2.99 2.79 1wffA12 LYS 66 HE3 -0.47 -0.00 0.07 -0.04 2.99 2.56 1wffA12 SER 67 H -0.02 -0.03 0.04 -0.55 8.46 7.90 1wffA12 SER 67 HA 0.01 0.18 0.45 -0.75 4.49 4.37 1wffA12 SER 67 HB2 0.01 0.06 0.01 -0.04 3.95 3.98 1wffA12 SER 67 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1wffA12 ALA 68 H 0.03 -0.04 -0.11 -0.55 8.40 7.74 1wffA12 ALA 68 HA 0.06 0.02 0.31 -0.75 4.34 3.97 1wffA12 ALA 68 HB3 0.12 -0.01 0.02 -0.04 1.41 1.50 1wffA12 GLY 69 H 0.06 0.03 -0.63 -0.55 8.43 7.34 1wffA12 GLY 69 HA2 0.04 0.18 0.86 -0.51 4.01 4.58 1wffA12 GLY 69 HA3 0.04 -0.10 0.29 -0.51 4.01 3.73 1wffA12 ARG 70 H 0.03 -0.00 0.12 -0.55 8.46 8.05 1wffA12 ARG 70 HA 0.02 0.18 0.54 -0.75 4.34 4.32 1wffA12 ARG 70 HB2 0.01 -0.05 0.10 -0.04 1.90 1.91 1wffA12 ARG 70 HB3 0.02 0.03 0.09 -0.04 1.80 1.90 1wffA12 ARG 70 HG2 0.05 0.02 0.01 -0.04 1.67 1.71 1wffA12 ARG 70 HG3 0.05 -0.05 0.06 -0.04 1.67 1.68 1wffA12 ARG 70 HD2 0.06 0.04 -0.27 -0.04 3.22 3.00 1wffA12 ARG 70 HD3 0.17 0.01 -0.09 -0.04 3.22 3.27 1wffA12 ARG 71 H 0.01 0.16 0.07 -0.55 8.46 8.14 1wffA12 ARG 71 HA 0.06 0.14 0.94 -0.75 4.34 4.72 1wffA12 ARG 71 HB2 0.01 -0.02 0.13 -0.04 1.90 1.97 1wffA12 ARG 71 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 1wffA12 ARG 71 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 1wffA12 ARG 71 HG3 0.03 0.24 -0.27 -0.04 1.67 1.63 1wffA12 ARG 71 HD2 0.01 -0.06 -0.09 -0.04 3.22 3.04 1wffA12 ARG 71 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 1wffA12 TYR 72 H 0.15 0.13 0.04 -0.55 8.29 8.06 1wffA12 TYR 72 HA -0.00 0.18 0.70 -0.75 4.56 4.68 1wffA12 TYR 72 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 1wffA12 TYR 72 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.95 1wffA12 TYR 72 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.04 1wffA12 TYR 72 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 1wffA12 LEU 73 H 0.14 -0.01 0.08 -0.55 8.37 8.03 1wffA12 LEU 73 HA 0.11 0.08 0.54 -0.75 4.35 4.32 1wffA12 LEU 73 HB2 0.07 -0.04 0.14 -0.04 1.64 1.76 1wffA12 LEU 73 HB3 0.05 0.06 -0.08 -0.04 1.64 1.63 1wffA12 LEU 73 HG 0.02 0.05 0.01 -0.04 1.64 1.68 1wffA12 LEU 73 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.87 1wffA12 LEU 73 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1wffA12 GLU 74 H 0.06 0.17 0.20 -0.55 8.60 8.49 1wffA12 GLU 74 HA 0.03 0.17 0.89 -0.75 4.29 4.62 1wffA12 GLU 74 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 1wffA12 GLU 74 HB3 0.02 0.02 -0.11 -0.04 1.99 1.87 1wffA12 GLU 74 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 1wffA12 GLU 74 HG3 0.02 0.10 -0.29 -0.04 2.34 2.12 1wffA12 GLU 75 H 0.02 0.18 0.11 -0.55 8.60 8.36 1wffA12 GLU 75 HA 0.01 0.15 0.85 -0.75 4.29 4.54 1wffA12 GLU 75 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 1wffA12 GLU 75 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 1wffA12 GLU 75 HG2 0.01 -0.00 0.17 -0.04 2.34 2.47 1wffA12 GLU 75 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1wffA12 ALA 76 H 0.01 0.24 0.14 -0.55 8.40 8.24 1wffA12 ALA 76 HA 0.00 0.14 0.90 -0.75 4.34 4.63 1wffA12 ALA 76 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1wffA12 ASN 77 H 0.00 0.11 0.10 -0.55 8.53 8.19 1wffA12 ASN 77 HA 0.00 0.05 0.40 -0.75 4.76 4.46 1wffA12 ASN 77 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 1wffA12 ASN 77 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 1wffA12 ASN 77 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 1wffA12 ASN 77 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1wffA12 PRO 78 HA 0.00 0.05 0.41 -0.51 4.44 4.39 1wffA12 PRO 78 HB2 -0.00 0.07 0.13 -0.04 2.28 2.45 1wffA12 PRO 78 HB3 0.00 0.01 0.17 -0.04 2.02 2.17 1wffA12 PRO 78 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 1wffA12 PRO 78 HG3 0.00 0.01 0.09 -0.04 2.03 2.08 1wffA12 PRO 78 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 1wffA12 PRO 78 HD3 0.00 0.28 0.29 -0.04 3.65 4.18 1wffA12 VAL 79 H -0.00 0.12 0.19 -0.55 8.24 7.99 1wffA12 VAL 79 HA -0.00 0.24 0.89 -0.75 4.13 4.50 1wffA12 VAL 79 HB -0.00 0.01 0.07 -0.04 2.12 2.15 1wffA12 VAL 79 HG13 0.00 0.05 -0.14 -0.04 0.97 0.84 1wffA12 VAL 79 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.81 1wffA12 SER 80 H -0.00 0.25 0.13 -0.55 8.46 8.29 1wffA12 SER 80 HA -0.00 0.10 0.84 -0.75 4.49 4.67 1wffA12 SER 80 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1wffA12 SER 80 HB3 -0.00 0.01 -0.21 -0.04 3.93 3.68 1wffA12 GLY 81 H -0.00 0.11 0.06 -0.55 8.43 8.06 1wffA12 GLY 81 HA2 -0.00 0.09 0.52 -0.51 4.01 4.12 1wffA12 GLY 81 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 1wffA12 PRO 82 HA -0.00 0.06 0.46 -0.51 4.44 4.45 1wffA12 PRO 82 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1wffA12 PRO 82 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1wffA12 PRO 82 HG2 -0.00 0.03 0.14 -0.04 2.03 2.16 1wffA12 PRO 82 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1wffA12 PRO 82 HD2 -0.00 -0.01 0.22 -0.04 3.68 3.85 1wffA12 PRO 82 HD3 -0.00 0.12 0.18 -0.04 3.65 3.90 1wffA12 SER 83 H -0.00 0.29 0.22 -0.55 8.46 8.42 1wffA12 SER 83 HA -0.00 0.01 0.39 -0.75 4.49 4.14 1wffA12 SER 83 HB2 -0.00 -0.13 0.10 -0.04 3.95 3.88 1wffA12 SER 83 HB3 -0.00 0.13 -0.30 -0.04 3.93 3.72 1wffA12 SER 84 H -0.00 0.08 0.10 -0.55 8.46 8.10 1wffA12 SER 84 HA -0.00 -0.08 0.35 -0.75 4.49 4.00 1wffA12 SER 84 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 1wffA12 SER 84 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1wffA12 GLY 85 H -0.00 -0.02 0.11 -0.55 8.43 7.98 1wffA12 GLY 85 HA2 -0.00 0.21 0.37 -0.51 4.01 4.08 1wffA12 GLY 85 HA3 -0.00 0.00 0.24 -0.51 4.01 3.75