============================================================================= 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. TYR 2 0.840 -8.040 -1.220 4.585 -99.200 -91.000 HIS 26 0.900 0.810 9.106 -4.229 -99.200 -91.000 TYR 32 0.840 2.320 1.892 -9.055 -99.200 -91.000 TYR 33 0.840 6.256 3.000 -0.335 -99.200 -91.000 TYR 55 0.840 -1.216 -8.306 5.235 -99.200 -91.000 HIS 56 0.900 -7.517 -3.133 8.481 -99.200 -91.000 PHE 59 1.000 -5.709 -5.792 10.990 -99.200 -91.000 TRP 64 1.040 8.355 -6.111 7.297 -99.200 -91.000 TRP6 64 1.020 7.236 -8.071 6.491 -99.200 -91.000 TYR 67 0.840 8.449 -1.736 4.014 -99.200 -91.000 PHE 74 1.000 7.861 7.495 -0.466 -99.200 -91.000 PHE 75 1.000 2.833 9.395 -0.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA9 ALA 1 HA -0.13 -0.00 0.35 -0.75 4.34 3.81 1bweA9 ALA 1 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 1bweA9 TYR 2 H -0.17 0.23 0.14 -0.55 8.29 7.95 1bweA9 TYR 2 HA -0.09 0.09 0.88 -0.75 4.56 4.68 1bweA9 TYR 2 HB2 -0.10 -0.06 -0.06 -0.04 3.06 2.79 1bweA9 TYR 2 HB3 -0.09 0.04 -0.28 -0.04 2.98 2.62 1bweA9 TYR 2 HD2 -0.32 0.01 -0.21 -0.04 7.15 6.59 1bweA9 TYR 2 HE2 -0.51 -0.01 -0.14 -0.04 6.85 6.15 1bweA9 VAL 3 H 0.10 0.82 0.27 -0.55 8.24 8.88 1bweA9 VAL 3 HA 0.00 0.08 0.88 -0.75 4.13 4.35 1bweA9 VAL 3 HB 0.08 0.01 0.00 -0.04 2.12 2.17 1bweA9 VAL 3 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 1bweA9 VAL 3 HG23 0.08 0.02 -0.24 -0.04 0.95 0.77 1bweA9 ILE 4 H -0.12 0.07 0.19 -0.55 8.25 7.84 1bweA9 ILE 4 HA -0.19 0.07 0.46 -0.75 4.18 3.76 1bweA9 ILE 4 HB -0.23 -0.00 0.04 -0.04 1.89 1.66 1bweA9 ILE 4 HG12 -0.39 0.19 0.09 -0.04 1.49 1.33 1bweA9 ILE 4 HG13 -0.36 -0.08 0.12 -0.04 1.21 0.85 1bweA9 ILE 4 HG23 -0.11 0.03 0.07 -0.04 0.93 0.88 1bweA9 ILE 4 HD13 -0.60 -0.01 -0.30 -0.04 0.88 -0.07 1bweA9 THR 5 H -0.32 0.20 0.14 -0.55 8.28 7.74 1bweA9 THR 5 HA -0.96 0.11 0.60 -0.75 4.39 3.39 1bweA9 THR 5 HB -0.84 -0.08 0.11 -0.04 4.32 3.47 1bweA9 THR 5 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 1bweA9 GLU 6 H -1.66 0.16 0.13 -0.55 8.60 6.68 1bweA9 GLU 6 HA -0.50 0.05 0.38 -0.75 4.29 3.46 1bweA9 GLU 6 HB2 -1.30 -0.01 0.17 -0.04 2.09 0.90 1bweA9 GLU 6 HB3 -2.06 0.04 0.11 -0.04 1.99 0.03 1bweA9 GLU 6 HG2 -0.02 0.04 -0.06 -0.04 2.34 2.25 1bweA9 GLU 6 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 1bweA9 PRO 7 HA -0.07 0.09 0.26 -0.51 4.44 4.21 1bweA9 PRO 7 HB2 -0.03 0.04 -0.06 -0.04 2.28 2.19 1bweA9 PRO 7 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1bweA9 PRO 7 HG2 0.12 0.08 0.01 -0.04 2.03 2.19 1bweA9 PRO 7 HG3 0.15 0.02 0.04 -0.04 2.03 2.19 1bweA9 PRO 7 HD2 -0.38 0.14 -0.22 -0.04 3.68 3.18 1bweA9 PRO 7 HD3 -1.18 0.02 -0.01 -0.04 3.65 2.45 1bweA9 CYS 8 H -0.23 0.55 -0.21 -0.55 8.50 8.06 1bweA9 CYS 8 HA -0.07 0.10 0.43 -0.75 4.58 4.28 1bweA9 CYS 8 HB2 -0.11 -0.06 0.06 -0.04 2.97 2.82 1bweA9 CYS 8 HB3 -0.18 0.06 0.12 -0.04 2.97 2.93 1bweA9 ILE 9 H -0.12 0.48 -0.36 -0.55 8.25 7.69 1bweA9 ILE 9 HA -0.01 0.01 0.52 -0.75 4.18 3.96 1bweA9 ILE 9 HB -0.02 0.14 0.18 -0.04 1.89 2.14 1bweA9 ILE 9 HG12 0.10 -0.01 -0.07 -0.04 1.49 1.47 1bweA9 ILE 9 HG13 -0.01 -0.04 -0.15 -0.04 1.21 0.97 1bweA9 ILE 9 HG23 0.05 0.00 -0.01 -0.04 0.93 0.93 1bweA9 ILE 9 HD13 -0.18 0.00 -0.22 -0.04 0.88 0.44 1bweA9 GLY 10 H -0.00 0.49 0.11 -0.55 8.43 8.48 1bweA9 GLY 10 HA2 0.01 0.14 0.70 -0.51 4.01 4.35 1bweA9 GLY 10 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 1bweA9 THR 11 H 0.03 0.15 -0.23 -0.55 8.28 7.68 1bweA9 THR 11 HA 0.04 0.07 0.39 -0.75 4.39 4.14 1bweA9 THR 11 HB 0.03 0.02 0.05 -0.04 4.32 4.37 1bweA9 THR 11 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 1bweA9 LYS 12 H 0.05 0.19 -0.01 -0.55 8.42 8.09 1bweA9 LYS 12 HA 0.09 -0.06 0.17 -0.75 4.32 3.76 1bweA9 LYS 12 HB2 0.06 0.20 0.05 -0.04 1.87 2.14 1bweA9 LYS 12 HB3 0.13 -0.02 -0.11 -0.04 1.79 1.75 1bweA9 LYS 12 HG2 0.04 -0.06 -0.15 -0.04 1.46 1.25 1bweA9 LYS 12 HG3 0.05 0.05 -0.09 -0.04 1.46 1.42 1bweA9 LYS 12 HD2 0.05 0.02 -0.05 -0.04 1.69 1.67 1bweA9 LYS 12 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.53 1bweA9 LYS 12 HE2 0.01 -0.07 0.09 -0.04 2.99 2.99 1bweA9 LYS 12 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1bweA9 CYS 13 H 0.06 0.83 0.10 -0.55 8.50 8.95 1bweA9 CYS 13 HA 0.02 0.15 0.36 -0.75 4.58 4.35 1bweA9 CYS 13 HB2 0.03 0.11 -0.12 -0.04 2.97 2.95 1bweA9 CYS 13 HB3 0.09 -0.00 0.11 -0.04 2.97 3.13 1bweA9 ALA 14 H 0.13 0.61 0.15 -0.55 8.40 8.75 1bweA9 ALA 14 HA -0.58 -0.01 0.13 -0.75 4.34 3.12 1bweA9 ALA 14 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.27 1bweA9 SER 15 H -0.13 -0.04 -0.33 -0.55 8.46 7.42 1bweA9 SER 15 HA -0.11 0.23 0.79 -0.75 4.49 4.65 1bweA9 SER 15 HB2 -0.07 -0.11 0.02 -0.04 3.95 3.75 1bweA9 SER 15 HB3 -0.07 0.11 -0.01 -0.04 3.93 3.92 1bweA9 CYS 16 H -0.14 0.02 -0.03 -0.55 8.50 7.80 1bweA9 CYS 16 HA -0.11 0.15 0.56 -0.75 4.58 4.42 1bweA9 CYS 16 HB2 -0.08 -0.05 0.07 -0.04 2.97 2.87 1bweA9 CYS 16 HB3 -0.07 0.09 0.04 -0.04 2.97 2.99 1bweA9 VAL 17 H -0.17 0.79 0.02 -0.55 8.24 8.32 1bweA9 VAL 17 HA -0.20 0.04 0.64 -0.75 4.13 3.85 1bweA9 VAL 17 HB -0.20 -0.03 0.00 -0.04 2.12 1.85 1bweA9 VAL 17 HG13 -0.79 -0.03 -0.37 -0.04 0.97 -0.27 1bweA9 VAL 17 HG23 -0.18 0.06 -0.21 -0.04 0.95 0.58 1bweA9 GLU 18 H -0.10 0.16 0.11 -0.55 8.60 8.23 1bweA9 GLU 18 HA -0.06 0.04 0.29 -0.75 4.29 3.81 1bweA9 GLU 18 HB2 -0.06 0.13 -0.16 -0.04 2.09 1.96 1bweA9 GLU 18 HB3 -0.05 0.05 0.14 -0.04 1.99 2.09 1bweA9 GLU 18 HG2 -0.05 0.01 0.05 -0.04 2.34 2.31 1bweA9 GLU 18 HG3 -0.07 -0.07 -0.10 -0.04 2.34 2.06 1bweA9 VAL 19 H -0.08 -0.05 -0.59 -0.55 8.24 6.98 1bweA9 VAL 19 HA -0.05 0.23 0.78 -0.75 4.13 4.34 1bweA9 VAL 19 HB -0.04 -0.05 -0.01 -0.04 2.12 1.98 1bweA9 VAL 19 HG13 -0.05 0.08 -0.06 -0.04 0.97 0.90 1bweA9 VAL 19 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.67 1bweA9 CYS 20 H -0.07 -0.09 -0.08 -0.55 8.50 7.71 1bweA9 CYS 20 HA -0.06 0.17 0.32 -0.75 4.58 4.24 1bweA9 CYS 20 HB2 -0.09 -0.01 0.00 -0.04 2.97 2.83 1bweA9 CYS 20 HB3 -0.09 -0.11 0.06 -0.04 2.97 2.79 1bweA9 PRO 21 HA -0.04 0.11 0.30 -0.51 4.44 4.31 1bweA9 PRO 21 HB2 -0.05 0.00 0.01 -0.04 2.28 2.20 1bweA9 PRO 21 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 1bweA9 PRO 21 HG2 -0.05 0.05 0.02 -0.04 2.03 2.01 1bweA9 PRO 21 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1bweA9 PRO 21 HD2 -0.07 0.03 0.17 -0.04 3.68 3.78 1bweA9 PRO 21 HD3 -0.05 0.22 0.22 -0.04 3.65 4.00 1bweA9 VAL 22 H -0.06 -0.06 -0.32 -0.55 8.24 7.25 1bweA9 VAL 22 HA -0.04 0.20 0.84 -0.75 4.13 4.38 1bweA9 VAL 22 HB -0.04 0.00 -0.12 -0.04 2.12 1.92 1bweA9 VAL 22 HG13 -0.05 0.06 -0.02 -0.04 0.97 0.91 1bweA9 VAL 22 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 1bweA9 ASP 23 H -0.07 -0.13 -0.13 -0.55 8.40 7.52 1bweA9 ASP 23 HA -0.10 -0.07 0.32 -0.75 4.63 4.01 1bweA9 ASP 23 HB2 -0.05 0.09 0.10 -0.04 2.71 2.81 1bweA9 ASP 23 HB3 -0.05 0.16 0.25 -0.04 2.70 3.01 1bweA9 CYS 24 H -0.28 0.08 0.15 -0.55 8.50 7.90 1bweA9 CYS 24 HA -0.34 0.11 0.26 -0.75 4.58 3.85 1bweA9 CYS 24 HB2 -0.18 -0.21 0.29 -0.04 2.97 2.83 1bweA9 CYS 24 HB3 -0.13 0.26 0.38 -0.04 2.97 3.45 1bweA9 ILE 25 H -0.29 -0.05 0.13 -0.55 8.25 7.50 1bweA9 ILE 25 HA -0.13 0.21 0.59 -0.75 4.18 4.09 1bweA9 ILE 25 HB 0.10 0.13 0.07 -0.04 1.89 2.15 1bweA9 ILE 25 HG12 -0.11 0.05 -0.08 -0.04 1.49 1.31 1bweA9 ILE 25 HG13 -0.13 -0.12 0.07 -0.04 1.21 0.99 1bweA9 ILE 25 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1bweA9 ILE 25 HD13 -0.08 -0.03 0.18 -0.04 0.88 0.91 1bweA9 HIS 26 H -0.09 0.83 0.37 -0.55 8.41 8.97 1bweA9 HIS 26 HA -0.06 0.11 0.67 -0.75 4.63 4.60 1bweA9 HIS 26 HB2 0.00 0.07 0.12 -0.04 3.26 3.41 1bweA9 HIS 26 HB3 -0.01 0.02 -0.09 -0.04 3.20 3.08 1bweA9 HIS 26 HD2 -0.08 0.01 -0.09 -0.04 6.97 6.77 1bweA9 HIS 26 HE1 -0.52 0.01 -0.01 -0.04 7.75 7.18 1bweA9 GLU 27 H -0.09 0.18 0.13 -0.55 8.60 8.27 1bweA9 GLU 27 HA -0.45 0.19 0.45 -0.75 4.29 3.72 1bweA9 GLU 27 HB2 -0.14 0.02 0.18 -0.04 2.09 2.11 1bweA9 GLU 27 HB3 -0.21 0.01 -0.14 -0.04 1.99 1.60 1bweA9 GLU 27 HG2 -1.09 -0.01 -0.17 -0.04 2.34 1.03 1bweA9 GLU 27 HG3 -0.36 -0.00 0.01 -0.04 2.34 1.95 1bweA9 GLY 28 H -0.12 0.79 0.40 -0.55 8.43 8.95 1bweA9 GLY 28 HA2 -0.45 0.12 0.63 -0.51 4.01 3.80 1bweA9 GLY 28 HA3 -0.75 0.02 0.40 -0.51 4.01 3.18 1bweA9 GLU 29 H -0.07 0.63 -0.22 -0.55 8.60 8.39 1bweA9 GLU 29 HA -0.02 0.08 0.34 -0.75 4.29 3.93 1bweA9 GLU 29 HB2 0.02 0.10 -0.08 -0.04 2.09 2.10 1bweA9 GLU 29 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1bweA9 GLU 29 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1bweA9 GLU 29 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1bweA9 ASP 30 H 0.02 0.73 0.27 -0.55 8.40 8.87 1bweA9 ASP 30 HA -0.00 0.14 0.72 -0.75 4.63 4.73 1bweA9 ASP 30 HB2 0.02 0.06 -0.19 -0.04 2.71 2.57 1bweA9 ASP 30 HB3 0.04 0.05 0.08 -0.04 2.70 2.84 1bweA9 GLN 31 H -0.03 0.20 -0.24 -0.55 8.47 7.86 1bweA9 GLN 31 HA 0.07 0.10 0.49 -0.75 4.36 4.28 1bweA9 GLN 31 HB2 0.13 0.11 -0.28 -0.04 2.15 2.07 1bweA9 GLN 31 HB3 0.33 0.05 -0.12 -0.04 2.02 2.24 1bweA9 GLN 31 HG2 0.02 -0.03 -0.20 -0.04 2.40 2.16 1bweA9 GLN 31 HG3 0.05 0.04 -0.52 -0.04 2.39 1.92 1bweA9 GLN 31 HE21 0.05 0.07 0.06 -0.04 6.97 7.11 1bweA9 GLN 31 HE22 0.02 0.12 -0.11 -0.04 7.69 7.67 1bweA9 TYR 32 H 0.19 0.18 0.05 -0.55 8.29 8.16 1bweA9 TYR 32 HA 0.06 0.19 0.55 -0.75 4.56 4.60 1bweA9 TYR 32 HB2 -0.03 -0.07 0.13 -0.04 3.06 3.05 1bweA9 TYR 32 HB3 -0.04 0.04 -0.07 -0.04 2.98 2.87 1bweA9 TYR 32 HD2 -0.03 0.07 -0.15 -0.04 7.15 7.00 1bweA9 TYR 32 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1bweA9 TYR 33 H 0.14 0.77 0.37 -0.55 8.29 9.03 1bweA9 TYR 33 HA 0.05 0.02 0.64 -0.75 4.56 4.52 1bweA9 TYR 33 HB2 -0.11 0.15 0.24 -0.04 3.06 3.30 1bweA9 TYR 33 HB3 0.16 0.04 0.02 -0.04 2.98 3.16 1bweA9 TYR 33 HD2 0.09 0.04 -0.13 -0.04 7.15 7.12 1bweA9 TYR 33 HE2 0.24 -0.00 -0.09 -0.04 6.85 6.96 1bweA9 ILE 34 H -0.02 0.10 0.20 -0.55 8.25 7.99 1bweA9 ILE 34 HA -0.05 0.17 0.62 -0.75 4.18 4.16 1bweA9 ILE 34 HB -0.01 -0.07 0.22 -0.04 1.89 1.98 1bweA9 ILE 34 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.25 1bweA9 ILE 34 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 1bweA9 ILE 34 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 1bweA9 ILE 34 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 1bweA9 ASP 35 H -0.11 0.35 0.24 -0.55 8.40 8.33 1bweA9 ASP 35 HA 0.33 0.28 0.64 -0.75 4.63 5.12 1bweA9 ASP 35 HB2 -0.35 0.10 0.20 -0.04 2.71 2.62 1bweA9 ASP 35 HB3 -0.05 -0.13 0.22 -0.04 2.70 2.70 1bweA9 PRO 36 HA -0.00 0.06 0.34 -0.51 4.44 4.32 1bweA9 PRO 36 HB2 0.05 0.05 -0.06 -0.04 2.28 2.29 1bweA9 PRO 36 HB3 0.06 -0.01 -0.04 -0.04 2.02 2.00 1bweA9 PRO 36 HG2 0.11 0.01 0.03 -0.04 2.03 2.14 1bweA9 PRO 36 HG3 0.12 0.06 0.02 -0.04 2.03 2.19 1bweA9 PRO 36 HD2 0.24 0.20 0.03 -0.04 3.68 4.11 1bweA9 PRO 36 HD3 0.17 0.28 0.20 -0.04 3.65 4.26 1bweA9 ASP 37 H 0.09 0.09 -0.29 -0.55 8.40 7.74 1bweA9 ASP 37 HA 0.02 0.14 0.34 -0.75 4.63 4.37 1bweA9 ASP 37 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 1bweA9 ASP 37 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 1bweA9 VAL 38 H 0.01 -0.01 -0.31 -0.55 8.24 7.39 1bweA9 VAL 38 HA -0.02 0.15 0.70 -0.75 4.13 4.20 1bweA9 VAL 38 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 1bweA9 VAL 38 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.86 1bweA9 VAL 38 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1bweA9 CYS 39 H -0.05 0.41 -0.11 -0.55 8.50 8.19 1bweA9 CYS 39 HA -0.12 -0.08 0.38 -0.75 4.58 4.01 1bweA9 CYS 39 HB2 -0.11 -0.02 0.08 -0.04 2.97 2.88 1bweA9 CYS 39 HB3 -0.13 0.11 0.28 -0.04 2.97 3.19 1bweA9 ILE 40 H -0.11 0.15 0.21 -0.55 8.25 7.94 1bweA9 ILE 40 HA -0.11 0.15 0.46 -0.75 4.18 3.94 1bweA9 ILE 40 HB -0.07 -0.04 0.17 -0.04 1.89 1.90 1bweA9 ILE 40 HG12 -0.08 0.03 0.09 -0.04 1.49 1.49 1bweA9 ILE 40 HG13 -0.09 -0.03 -0.09 -0.04 1.21 0.95 1bweA9 ILE 40 HG23 -0.05 0.07 0.03 -0.04 0.93 0.94 1bweA9 ILE 40 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 1bweA9 ASP 41 H -0.31 0.71 -0.63 -0.55 8.40 7.62 1bweA9 ASP 41 HA -1.00 0.04 0.24 -0.75 4.63 3.15 1bweA9 ASP 41 HB2 -0.17 0.10 -0.10 -0.04 2.71 2.50 1bweA9 ASP 41 HB3 -0.18 -0.11 0.14 -0.04 2.70 2.50 1bweA9 CYS 42 H -0.11 0.19 0.18 -0.55 8.50 8.22 1bweA9 CYS 42 HA -0.03 0.03 0.38 -0.75 4.58 4.21 1bweA9 CYS 42 HB2 -0.04 -0.02 0.02 -0.04 2.97 2.89 1bweA9 CYS 42 HB3 -0.09 0.08 -0.42 -0.04 2.97 2.50 1bweA9 GLY 43 H -0.05 0.54 -0.45 -0.55 8.43 7.93 1bweA9 GLY 43 HA2 0.24 -0.01 0.22 -0.51 4.01 3.95 1bweA9 GLY 43 HA3 0.11 0.12 0.69 -0.51 4.01 4.43 1bweA9 ALA 44 H 0.03 0.25 0.06 -0.55 8.40 8.18 1bweA9 ALA 44 HA -0.01 0.09 0.34 -0.75 4.34 4.01 1bweA9 ALA 44 HB3 -0.02 0.07 -0.04 -0.04 1.41 1.37 1bweA9 CYS 45 H -0.02 0.63 0.26 -0.55 8.50 8.82 1bweA9 CYS 45 HA -0.05 0.08 0.32 -0.75 4.58 4.17 1bweA9 CYS 45 HB2 -0.05 -0.02 -0.01 -0.04 2.97 2.85 1bweA9 CYS 45 HB3 -0.05 -0.00 0.03 -0.04 2.97 2.91 1bweA9 GLU 46 H 0.02 0.16 -0.49 -0.55 8.60 7.75 1bweA9 GLU 46 HA -0.05 0.00 0.34 -0.75 4.29 3.83 1bweA9 GLU 46 HB2 0.06 0.03 -0.04 -0.04 2.09 2.10 1bweA9 GLU 46 HB3 0.04 -0.14 -0.07 -0.04 1.99 1.78 1bweA9 GLU 46 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.26 1bweA9 GLU 46 HG3 -0.08 0.03 -0.06 -0.04 2.34 2.19 1bweA9 ALA 47 H -0.00 -0.01 -0.31 -0.55 8.40 7.53 1bweA9 ALA 47 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1bweA9 ALA 47 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1bweA9 VAL 48 H -0.03 0.42 -0.32 -0.55 8.24 7.76 1bweA9 VAL 48 HA -0.03 0.04 0.44 -0.75 4.13 3.82 1bweA9 VAL 48 HB -0.05 -0.01 0.08 -0.04 2.12 2.09 1bweA9 VAL 48 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.64 1bweA9 VAL 48 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1bweA9 CYS 49 H -0.05 0.46 -0.19 -0.55 8.50 8.18 1bweA9 CYS 49 HA -0.05 0.05 0.55 -0.75 4.58 4.38 1bweA9 CYS 49 HB2 -0.07 0.04 0.16 -0.04 2.97 3.06 1bweA9 CYS 49 HB3 -0.07 -0.09 0.29 -0.04 2.97 3.05 1bweA9 PRO 50 HA -0.02 0.18 0.25 -0.51 4.44 4.34 1bweA9 PRO 50 HB2 -0.01 -0.01 0.22 -0.04 2.28 2.44 1bweA9 PRO 50 HB3 -0.02 0.08 0.12 -0.04 2.02 2.17 1bweA9 PRO 50 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 1bweA9 PRO 50 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 1bweA9 PRO 50 HD2 -0.03 -0.03 0.15 -0.04 3.68 3.73 1bweA9 PRO 50 HD3 -0.03 0.34 0.34 -0.04 3.65 4.25 1bweA9 VAL 51 H -0.03 0.48 -0.20 -0.55 8.24 7.94 1bweA9 VAL 51 HA 0.00 0.11 0.53 -0.75 4.13 4.02 1bweA9 VAL 51 HB -0.00 0.07 -0.02 -0.04 2.12 2.13 1bweA9 VAL 51 HG13 -0.03 0.02 -0.40 -0.04 0.97 0.52 1bweA9 VAL 51 HG23 -0.03 -0.05 -0.31 -0.04 0.95 0.52 1bweA9 SER 52 H -0.05 0.32 0.09 -0.55 8.46 8.27 1bweA9 SER 52 HA -0.10 0.05 0.39 -0.75 4.49 4.07 1bweA9 SER 52 HB2 0.02 0.18 0.13 -0.04 3.95 4.24 1bweA9 SER 52 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 1bweA9 ALA 53 H -0.16 0.04 -0.05 -0.55 8.40 7.69 1bweA9 ALA 53 HA -0.31 0.18 0.51 -0.75 4.34 3.97 1bweA9 ALA 53 HB3 -0.15 -0.01 -0.01 -0.04 1.41 1.20 1bweA9 ILE 54 H -0.29 -0.02 -0.15 -0.55 8.25 7.24 1bweA9 ILE 54 HA -0.23 0.20 0.41 -0.75 4.18 3.81 1bweA9 ILE 54 HB -0.13 -0.05 0.03 -0.04 1.89 1.70 1bweA9 ILE 54 HG12 -0.11 0.01 -0.19 -0.04 1.49 1.17 1bweA9 ILE 54 HG13 -0.14 -0.09 -0.05 -0.04 1.21 0.89 1bweA9 ILE 54 HG23 0.01 -0.01 -0.39 -0.04 0.93 0.50 1bweA9 ILE 54 HD13 -0.06 0.01 -0.25 -0.04 0.88 0.55 1bweA9 TYR 55 H -0.09 0.63 0.27 -0.55 8.29 8.55 1bweA9 TYR 55 HA 0.05 0.14 0.73 -0.75 4.56 4.73 1bweA9 TYR 55 HB2 0.11 0.04 -0.03 -0.04 3.06 3.14 1bweA9 TYR 55 HB3 0.21 -0.08 0.01 -0.04 2.98 3.08 1bweA9 TYR 55 HD2 0.12 -0.06 -0.04 -0.04 7.15 7.13 1bweA9 TYR 55 HE2 0.07 -0.04 -0.01 -0.04 6.85 6.83 1bweA9 HIS 56 H 0.10 0.15 0.14 -0.55 8.41 8.25 1bweA9 HIS 56 HA 0.04 0.22 0.75 -0.75 4.63 4.88 1bweA9 HIS 56 HB2 -1.32 -0.08 0.14 -0.04 3.26 1.97 1bweA9 HIS 56 HB3 -0.38 0.01 0.12 -0.04 3.20 2.90 1bweA9 HIS 56 HD2 -0.60 -0.06 0.01 -0.04 6.97 6.27 1bweA9 HIS 56 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 1bweA9 GLU 57 H 0.11 0.48 0.28 -0.55 8.60 8.92 1bweA9 GLU 57 HA 0.15 0.08 0.36 -0.75 4.29 4.12 1bweA9 GLU 57 HB2 0.11 0.01 0.05 -0.04 2.09 2.22 1bweA9 GLU 57 HB3 0.10 0.02 0.09 -0.04 1.99 2.16 1bweA9 GLU 57 HG2 0.07 0.25 0.18 -0.04 2.34 2.80 1bweA9 GLU 57 HG3 0.08 -0.11 0.08 -0.04 2.34 2.35 1bweA9 ASP 58 H 0.09 0.08 -0.18 -0.55 8.40 7.85 1bweA9 ASP 58 HA 0.14 0.07 0.38 -0.75 4.63 4.46 1bweA9 ASP 58 HB2 0.11 0.01 0.08 -0.04 2.71 2.87 1bweA9 ASP 58 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 1bweA9 PHE 59 H 0.22 0.25 -0.51 -0.55 8.34 7.75 1bweA9 PHE 59 HA -0.01 0.03 0.19 -0.75 4.62 4.08 1bweA9 PHE 59 HB2 0.10 0.04 0.10 -0.04 3.15 3.36 1bweA9 PHE 59 HB3 -0.07 0.01 -0.02 -0.04 3.06 2.94 1bweA9 PHE 59 HD2 -0.07 -0.00 -0.07 -0.04 7.28 7.10 1bweA9 PHE 59 HE2 -0.27 0.02 -0.01 -0.04 7.38 7.08 1bweA9 PHE 59 HZ -0.36 0.02 -0.00 -0.04 7.32 6.94 1bweA9 VAL 60 H 0.26 0.32 -0.22 -0.55 8.24 8.05 1bweA9 VAL 60 HA 0.25 0.01 0.37 -0.75 4.13 4.01 1bweA9 VAL 60 HB 0.22 0.11 0.03 -0.04 2.12 2.45 1bweA9 VAL 60 HG13 0.36 -0.02 -0.27 -0.04 0.97 1.00 1bweA9 VAL 60 HG23 0.29 0.03 -0.12 -0.04 0.95 1.10 1bweA9 PRO 61 HA 0.02 0.14 0.40 -0.51 4.44 4.49 1bweA9 PRO 61 HB2 -0.20 -0.16 0.07 -0.04 2.28 1.95 1bweA9 PRO 61 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 1bweA9 PRO 61 HG2 -0.20 0.01 0.11 -0.04 2.03 1.92 1bweA9 PRO 61 HG3 -0.08 0.13 0.14 -0.04 2.03 2.18 1bweA9 PRO 61 HD2 0.34 -0.00 0.21 -0.04 3.68 4.18 1bweA9 PRO 61 HD3 0.10 0.26 0.27 -0.04 3.65 4.23 1bweA9 GLU 62 H 0.02 0.22 0.20 -0.55 8.60 8.49 1bweA9 GLU 62 HA 0.07 0.10 0.44 -0.75 4.29 4.15 1bweA9 GLU 62 HB2 -0.01 -0.03 0.20 -0.04 2.09 2.22 1bweA9 GLU 62 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1bweA9 GLU 62 HG2 0.02 0.03 0.08 -0.04 2.34 2.42 1bweA9 GLU 62 HG3 0.04 0.02 0.09 -0.04 2.34 2.44 1bweA9 GLU 63 H -0.06 0.11 -0.19 -0.55 8.60 7.91 1bweA9 GLU 63 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1bweA9 GLU 63 HB2 -0.48 -0.00 0.03 -0.04 2.09 1.59 1bweA9 GLU 63 HB3 -0.19 0.04 0.04 -0.04 1.99 1.85 1bweA9 GLU 63 HG2 -0.19 0.05 0.04 -0.04 2.34 2.20 1bweA9 GLU 63 HG3 -0.09 0.01 0.06 -0.04 2.34 2.28 1bweA9 TRP 64 H 0.18 0.42 -0.33 -0.55 7.97 7.69 1bweA9 TRP 64 HA 0.29 0.05 0.69 -0.75 4.62 4.91 1bweA9 TRP 64 HB2 0.11 0.15 0.07 -0.04 3.23 3.52 1bweA9 TRP 64 HB3 0.16 -0.06 0.15 -0.04 3.23 3.44 1bweA9 TRP 64 HD1 0.26 0.11 -0.18 -0.04 7.22 7.37 1bweA9 TRP 64 HE1 0.15 0.04 -0.02 -0.04 10.20 10.33 1bweA9 TRP 64 HE3 0.05 0.06 0.04 -0.04 7.59 7.70 1bweA9 TRP 64 HZ2 0.05 0.03 -0.00 -0.04 7.44 7.48 1bweA9 TRP 64 HZ3 0.05 0.06 0.01 -0.04 7.13 7.21 1bweA9 TRP 64 HH2 0.03 0.04 0.00 -0.04 7.19 7.22 1bweA9 LYS 65 H 0.22 0.33 -0.13 -0.55 8.42 8.28 1bweA9 LYS 65 HA 0.20 0.08 0.46 -0.75 4.32 4.30 1bweA9 LYS 65 HB2 0.12 0.19 0.17 -0.04 1.87 2.30 1bweA9 LYS 65 HB3 0.11 -0.06 0.04 -0.04 1.79 1.85 1bweA9 LYS 65 HG2 0.13 0.11 -0.42 -0.04 1.46 1.25 1bweA9 LYS 65 HG3 0.09 -0.08 0.01 -0.04 1.46 1.44 1bweA9 LYS 65 HD2 0.12 -0.17 0.02 -0.04 1.69 1.61 1bweA9 LYS 65 HD3 0.15 0.14 -0.00 -0.04 1.68 1.93 1bweA9 LYS 65 HE2 0.09 -0.15 0.00 -0.04 2.99 2.89 1bweA9 LYS 65 HE3 0.12 -0.04 -0.02 -0.04 2.99 3.00 1bweA9 SER 66 H 0.20 0.27 -0.49 -0.55 8.46 7.89 1bweA9 SER 66 HA 0.06 0.04 0.44 -0.75 4.49 4.28 1bweA9 SER 66 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 1bweA9 SER 66 HB3 0.07 0.06 0.12 -0.04 3.93 4.14 1bweA9 TYR 67 H 0.35 0.45 -0.23 -0.55 8.29 8.30 1bweA9 TYR 67 HA 0.14 0.01 0.47 -0.75 4.56 4.42 1bweA9 TYR 67 HB2 0.06 0.23 0.17 -0.04 3.06 3.47 1bweA9 TYR 67 HB3 -0.00 0.01 0.02 -0.04 2.98 2.96 1bweA9 TYR 67 HD2 0.04 0.04 0.08 -0.04 7.15 7.27 1bweA9 TYR 67 HE2 -0.10 0.04 0.00 -0.04 6.85 6.75 1bweA9 ILE 68 H 0.23 0.30 -0.24 -0.55 8.25 7.98 1bweA9 ILE 68 HA 0.16 0.03 0.53 -0.75 4.18 4.15 1bweA9 ILE 68 HB 0.15 0.16 0.25 -0.04 1.89 2.41 1bweA9 ILE 68 HG12 0.15 0.18 0.11 -0.04 1.49 1.90 1bweA9 ILE 68 HG13 0.13 -0.08 0.07 -0.04 1.21 1.29 1bweA9 ILE 68 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 1bweA9 ILE 68 HD13 0.19 0.02 -0.06 -0.04 0.88 0.99 1bweA9 GLN 69 H 0.12 0.64 -0.03 -0.55 8.47 8.65 1bweA9 GLN 69 HA 0.07 0.00 0.44 -0.75 4.36 4.12 1bweA9 GLN 69 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 1bweA9 GLN 69 HB3 0.04 0.14 0.18 -0.04 2.02 2.34 1bweA9 GLN 69 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 1bweA9 GLN 69 HG3 0.02 -0.00 0.02 -0.04 2.39 2.39 1bweA9 GLN 69 HE21 -0.01 -0.10 -0.14 -0.04 6.97 6.68 1bweA9 GLN 69 HE22 -0.05 0.00 -0.11 -0.04 7.69 7.48 1bweA9 LYS 70 H 0.10 0.57 -0.17 -0.55 8.42 8.36 1bweA9 LYS 70 HA -0.04 0.01 0.44 -0.75 4.32 3.97 1bweA9 LYS 70 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1bweA9 LYS 70 HB3 0.28 0.07 0.15 -0.04 1.79 2.25 1bweA9 LYS 70 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.42 1bweA9 LYS 70 HG3 0.04 -0.02 -0.15 -0.04 1.46 1.29 1bweA9 LYS 70 HD2 -0.23 -0.01 0.04 -0.04 1.69 1.45 1bweA9 LYS 70 HD3 -0.23 0.00 -0.01 -0.04 1.68 1.41 1bweA9 LYS 70 HE2 -0.60 0.02 -0.01 -0.04 2.99 2.36 1bweA9 LYS 70 HE3 -1.05 0.00 -0.01 -0.04 2.99 1.88 1bweA9 ASN 71 H 0.30 0.76 -0.01 -0.55 8.53 9.04 1bweA9 ASN 71 HA 0.60 -0.03 0.47 -0.75 4.76 5.05 1bweA9 ASN 71 HB2 0.22 0.09 0.28 -0.04 2.88 3.43 1bweA9 ASN 71 HB3 0.27 0.07 0.12 -0.04 2.79 3.21 1bweA9 ASN 71 HD21 0.23 0.54 0.09 -0.04 7.03 7.85 1bweA9 ASN 71 HD22 -0.34 -0.11 0.01 -0.04 7.74 7.25 1bweA9 ARG 72 H 0.16 0.63 -0.16 -0.55 8.46 8.54 1bweA9 ARG 72 HA 0.17 -0.07 0.47 -0.75 4.34 4.15 1bweA9 ARG 72 HB2 0.10 0.09 0.15 -0.04 1.90 2.20 1bweA9 ARG 72 HB3 0.07 0.12 0.23 -0.04 1.80 2.18 1bweA9 ARG 72 HG2 0.05 -0.00 -0.04 -0.04 1.67 1.64 1bweA9 ARG 72 HG3 0.08 -0.04 0.00 -0.04 1.67 1.67 1bweA9 ARG 72 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 1bweA9 ARG 72 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1bweA9 ASP 73 H 0.05 0.62 -0.03 -0.55 8.40 8.48 1bweA9 ASP 73 HA -0.02 -0.04 0.29 -0.75 4.63 4.10 1bweA9 ASP 73 HB2 -0.04 0.03 0.15 -0.04 2.71 2.80 1bweA9 ASP 73 HB3 -0.08 0.10 0.29 -0.04 2.70 2.97 1bweA9 PHE 74 H -0.09 0.68 -0.07 -0.55 8.34 8.31 1bweA9 PHE 74 HA -0.42 -0.02 0.33 -0.75 4.62 3.75 1bweA9 PHE 74 HB2 -0.95 0.17 0.11 -0.04 3.15 2.44 1bweA9 PHE 74 HB3 -2.34 -0.02 -0.10 -0.04 3.06 0.56 1bweA9 PHE 74 HD2 -0.33 0.04 -0.06 -0.04 7.28 6.89 1bweA9 PHE 74 HE2 -0.79 -0.02 -0.01 -0.04 7.38 6.52 1bweA9 PHE 74 HZ -0.42 -0.06 -0.00 -0.04 7.32 6.80 1bweA9 PHE 75 H -0.36 0.33 -0.29 -0.55 8.34 7.48 1bweA9 PHE 75 HA 0.01 0.13 0.69 -0.75 4.62 4.69 1bweA9 PHE 75 HB2 0.04 0.04 0.00 -0.04 3.15 3.20 1bweA9 PHE 75 HB3 -0.04 -0.02 0.10 -0.04 3.06 3.06 1bweA9 PHE 75 HD2 -0.08 0.08 -0.01 -0.04 7.28 7.23 1bweA9 PHE 75 HE2 -0.11 -0.00 -0.11 -0.04 7.38 7.11 1bweA9 PHE 75 HZ -0.14 -0.04 -0.05 -0.04 7.32 7.05 1bweA9 LYS 76 H 0.01 0.49 -0.04 -0.55 8.42 8.32 1bweA9 LYS 76 HA 0.07 0.09 0.57 -0.75 4.32 4.30 1bweA9 LYS 76 HB2 0.04 0.09 0.05 -0.04 1.87 2.00 1bweA9 LYS 76 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.67 1bweA9 LYS 76 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.38 1bweA9 LYS 76 HG3 0.05 0.00 0.05 -0.04 1.46 1.53 1bweA9 LYS 76 HD2 0.09 0.04 -0.08 -0.04 1.69 1.70 1bweA9 LYS 76 HD3 0.07 -0.07 -0.02 -0.04 1.68 1.63 1bweA9 LYS 76 HE2 0.11 -0.04 -0.06 -0.04 2.99 2.96 1bweA9 LYS 76 HE3 0.16 -0.05 -0.31 -0.04 2.99 2.75 1bweA9 LYS 77 H -0.01 0.18 -0.16 -0.55 8.42 7.88 1bweA9 LYS 77 HA 0.00 0.12 0.11 -0.75 4.32 3.80 1bweA9 LYS 77 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1bweA9 LYS 77 HB3 -0.00 0.14 -0.08 -0.04 1.79 1.80 1bweA9 LYS 77 HG2 -0.03 0.00 -0.00 -0.04 1.46 1.39 1bweA9 LYS 77 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1bweA9 LYS 77 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.53 1bweA9 LYS 77 HD3 -0.01 -0.09 -0.26 -0.04 1.68 1.28 1bweA9 LYS 77 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 1bweA9 LYS 77 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86