============================================================================= 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 -7.619 -1.700 4.163 -99.200 -91.000 HIS 26 0.900 0.603 8.986 -4.969 -99.200 -91.000 TYR 32 0.840 2.258 1.560 -8.108 -99.200 -91.000 TYR 33 0.840 6.554 3.628 -0.724 -99.200 -91.000 TYR 55 0.840 -1.215 -8.296 4.915 -99.200 -91.000 HIS 56 0.900 -6.222 -0.590 9.727 -99.200 -91.000 PHE 59 1.000 -6.078 -5.880 10.266 -99.200 -91.000 TRP 64 1.040 7.895 -6.116 7.104 -99.200 -91.000 TRP6 64 1.020 6.652 -7.983 6.256 -99.200 -91.000 TYR 67 0.840 8.134 -1.571 3.900 -99.200 -91.000 PHE 74 1.000 8.077 7.732 -0.396 -99.200 -91.000 PHE 75 1.000 2.738 9.590 -0.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA3 ALA 1 HA -0.04 -0.16 0.21 -0.75 4.34 3.59 1bweA3 ALA 1 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1bweA3 TYR 2 H 0.16 0.10 0.10 -0.55 8.29 8.10 1bweA3 TYR 2 HA -0.09 0.19 0.71 -0.75 4.56 4.61 1bweA3 TYR 2 HB2 -0.01 -0.10 -0.09 -0.04 3.06 2.81 1bweA3 TYR 2 HB3 -0.00 0.14 -0.38 -0.04 2.98 2.70 1bweA3 TYR 2 HD2 0.04 0.02 -0.09 -0.04 7.15 7.09 1bweA3 TYR 2 HE2 0.05 -0.04 -0.15 -0.04 6.85 6.67 1bweA3 VAL 3 H 0.09 0.86 0.10 -0.55 8.24 8.74 1bweA3 VAL 3 HA 0.06 0.06 0.84 -0.75 4.13 4.33 1bweA3 VAL 3 HB 0.04 0.02 -0.06 -0.04 2.12 2.08 1bweA3 VAL 3 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.87 1bweA3 VAL 3 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 1bweA3 ILE 4 H -0.00 0.09 0.16 -0.55 8.25 7.95 1bweA3 ILE 4 HA -0.19 0.07 0.58 -0.75 4.18 3.89 1bweA3 ILE 4 HB -0.14 0.01 0.15 -0.04 1.89 1.87 1bweA3 ILE 4 HG12 -0.11 -0.02 -0.06 -0.04 1.49 1.26 1bweA3 ILE 4 HG13 -0.12 -0.04 -0.05 -0.04 1.21 0.96 1bweA3 ILE 4 HG23 -0.32 -0.01 -0.09 -0.04 0.93 0.46 1bweA3 ILE 4 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.58 1bweA3 THR 5 H -0.39 0.21 0.25 -0.55 8.28 7.80 1bweA3 THR 5 HA -1.21 0.14 0.76 -0.75 4.39 3.32 1bweA3 THR 5 HB -1.08 -0.08 0.15 -0.04 4.32 3.27 1bweA3 THR 5 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1bweA3 GLU 6 H -1.68 0.15 0.16 -0.55 8.60 6.69 1bweA3 GLU 6 HA -0.49 0.03 0.41 -0.75 4.29 3.49 1bweA3 GLU 6 HB2 -1.13 -0.02 0.18 -0.04 2.09 1.08 1bweA3 GLU 6 HB3 -1.71 0.05 0.12 -0.04 1.99 0.40 1bweA3 GLU 6 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 1bweA3 GLU 6 HG3 -0.08 -0.01 0.06 -0.04 2.34 2.28 1bweA3 PRO 7 HA -0.10 0.10 0.25 -0.51 4.44 4.17 1bweA3 PRO 7 HB2 -0.12 0.00 -0.06 -0.04 2.28 2.06 1bweA3 PRO 7 HB3 -0.02 0.07 0.06 -0.04 2.02 2.08 1bweA3 PRO 7 HG2 0.07 0.08 0.02 -0.04 2.03 2.16 1bweA3 PRO 7 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 1bweA3 PRO 7 HD2 -0.46 0.13 -0.19 -0.04 3.68 3.12 1bweA3 PRO 7 HD3 -1.11 0.02 -0.01 -0.04 3.65 2.51 1bweA3 CYS 8 H -0.30 0.59 -0.22 -0.55 8.50 8.02 1bweA3 CYS 8 HA -0.14 0.02 0.48 -0.75 4.58 4.19 1bweA3 CYS 8 HB2 -0.22 -0.09 0.10 -0.04 2.97 2.73 1bweA3 CYS 8 HB3 -0.27 0.12 0.04 -0.04 2.97 2.82 1bweA3 ILE 9 H -0.18 0.52 -0.18 -0.55 8.25 7.87 1bweA3 ILE 9 HA -0.08 0.03 0.44 -0.75 4.18 3.81 1bweA3 ILE 9 HB -0.08 0.14 0.23 -0.04 1.89 2.14 1bweA3 ILE 9 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.39 1bweA3 ILE 9 HG13 -0.10 -0.05 -0.06 -0.04 1.21 0.96 1bweA3 ILE 9 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 1bweA3 ILE 9 HD13 -0.17 -0.02 -0.04 -0.04 0.88 0.61 1bweA3 GLY 10 H -0.05 0.50 0.49 -0.55 8.43 8.83 1bweA3 GLY 10 HA2 -0.02 0.06 0.57 -0.51 4.01 4.11 1bweA3 GLY 10 HA3 -0.03 0.04 0.37 -0.51 4.01 3.89 1bweA3 THR 11 H -0.02 0.12 0.08 -0.55 8.28 7.92 1bweA3 THR 11 HA -0.00 0.09 0.35 -0.75 4.39 4.06 1bweA3 THR 11 HB -0.00 0.02 0.03 -0.04 4.32 4.33 1bweA3 THR 11 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 1bweA3 LYS 12 H 0.01 0.14 0.09 -0.55 8.42 8.12 1bweA3 LYS 12 HA 0.08 -0.01 0.23 -0.75 4.32 3.86 1bweA3 LYS 12 HB2 0.03 0.06 0.17 -0.04 1.87 2.08 1bweA3 LYS 12 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 1bweA3 LYS 12 HG2 0.03 -0.09 -0.01 -0.04 1.46 1.34 1bweA3 LYS 12 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 1bweA3 LYS 12 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1bweA3 LYS 12 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 1bweA3 LYS 12 HE2 0.03 0.02 -0.03 -0.04 2.99 2.98 1bweA3 LYS 12 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.93 1bweA3 CYS 13 H 0.03 0.66 0.21 -0.55 8.50 8.85 1bweA3 CYS 13 HA -0.03 0.12 0.39 -0.75 4.58 4.31 1bweA3 CYS 13 HB2 -0.03 0.19 0.10 -0.04 2.97 3.19 1bweA3 CYS 13 HB3 -0.00 -0.14 0.17 -0.04 2.97 2.96 1bweA3 ALA 14 H -0.01 0.05 -0.13 -0.55 8.40 7.76 1bweA3 ALA 14 HA -0.58 -0.04 0.09 -0.75 4.34 3.06 1bweA3 ALA 14 HB3 -0.01 0.05 -0.13 -0.04 1.41 1.28 1bweA3 SER 15 H -0.23 -0.07 -0.36 -0.55 8.46 7.25 1bweA3 SER 15 HA -0.14 0.25 0.76 -0.75 4.49 4.61 1bweA3 SER 15 HB2 -0.13 -0.11 -0.03 -0.04 3.95 3.64 1bweA3 SER 15 HB3 -0.10 0.08 -0.03 -0.04 3.93 3.85 1bweA3 CYS 16 H -0.30 -0.01 -0.07 -0.55 8.50 7.57 1bweA3 CYS 16 HA -0.16 0.16 0.59 -0.75 4.58 4.41 1bweA3 CYS 16 HB2 -0.14 -0.03 0.07 -0.04 2.97 2.83 1bweA3 CYS 16 HB3 -0.15 0.06 0.04 -0.04 2.97 2.88 1bweA3 VAL 17 H -0.18 0.85 -0.11 -0.55 8.24 8.26 1bweA3 VAL 17 HA -0.14 0.03 0.54 -0.75 4.13 3.81 1bweA3 VAL 17 HB -0.09 -0.06 0.02 -0.04 2.12 1.95 1bweA3 VAL 17 HG13 -0.40 -0.03 -0.38 -0.04 0.97 0.11 1bweA3 VAL 17 HG23 -0.14 0.04 -0.27 -0.04 0.95 0.54 1bweA3 GLU 18 H -0.05 0.16 0.10 -0.55 8.60 8.26 1bweA3 GLU 18 HA -0.04 0.04 0.29 -0.75 4.29 3.83 1bweA3 GLU 18 HB2 -0.04 0.12 0.02 -0.04 2.09 2.14 1bweA3 GLU 18 HB3 -0.03 0.03 0.14 -0.04 1.99 2.09 1bweA3 GLU 18 HG2 -0.04 -0.02 -0.15 -0.04 2.34 2.08 1bweA3 GLU 18 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 1bweA3 VAL 19 H -0.06 -0.18 -0.42 -0.55 8.24 7.02 1bweA3 VAL 19 HA -0.04 0.21 0.75 -0.75 4.13 4.29 1bweA3 VAL 19 HB -0.07 0.23 -0.17 -0.04 2.12 2.08 1bweA3 VAL 19 HG13 -0.09 -0.06 -0.17 -0.04 0.97 0.61 1bweA3 VAL 19 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1bweA3 CYS 20 H -0.06 -0.09 -0.03 -0.55 8.50 7.77 1bweA3 CYS 20 HA -0.05 0.12 0.27 -0.75 4.58 4.17 1bweA3 CYS 20 HB2 -0.06 -0.01 0.00 -0.04 2.97 2.85 1bweA3 CYS 20 HB3 -0.06 -0.12 0.05 -0.04 2.97 2.80 1bweA3 PRO 21 HA -0.02 0.11 0.31 -0.51 4.44 4.33 1bweA3 PRO 21 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1bweA3 PRO 21 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1bweA3 PRO 21 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 1bweA3 PRO 21 HG3 -0.01 0.10 0.10 -0.04 2.03 2.17 1bweA3 PRO 21 HD2 -0.02 -0.01 0.18 -0.04 3.68 3.80 1bweA3 PRO 21 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 1bweA3 VAL 22 H -0.02 0.05 -0.33 -0.55 8.24 7.39 1bweA3 VAL 22 HA -0.01 0.17 0.78 -0.75 4.13 4.32 1bweA3 VAL 22 HB -0.00 0.01 0.16 -0.04 2.12 2.24 1bweA3 VAL 22 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1bweA3 VAL 22 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 1bweA3 ASP 23 H -0.03 0.39 -0.17 -0.55 8.40 8.04 1bweA3 ASP 23 HA -0.06 -0.05 0.32 -0.75 4.63 4.09 1bweA3 ASP 23 HB2 -0.01 0.04 -0.06 -0.04 2.71 2.63 1bweA3 ASP 23 HB3 -0.00 0.24 0.15 -0.04 2.70 3.05 1bweA3 CYS 24 H -0.21 0.11 0.18 -0.55 8.50 8.03 1bweA3 CYS 24 HA -0.14 0.09 0.30 -0.75 4.58 4.07 1bweA3 CYS 24 HB2 -0.11 -0.15 0.31 -0.04 2.97 2.97 1bweA3 CYS 24 HB3 -0.06 0.21 0.18 -0.04 2.97 3.27 1bweA3 ILE 25 H -0.31 -0.03 0.12 -0.55 8.25 7.47 1bweA3 ILE 25 HA -0.10 0.26 0.97 -0.75 4.18 4.55 1bweA3 ILE 25 HB 0.08 0.17 0.12 -0.04 1.89 2.22 1bweA3 ILE 25 HG12 -0.09 0.00 -0.09 -0.04 1.49 1.27 1bweA3 ILE 25 HG13 -0.11 -0.11 0.03 -0.04 1.21 0.98 1bweA3 ILE 25 HG23 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1bweA3 ILE 25 HD13 -0.06 -0.02 0.17 -0.04 0.88 0.93 1bweA3 HIS 26 H 0.07 0.77 0.47 -0.55 8.41 9.17 1bweA3 HIS 26 HA 0.08 0.12 0.81 -0.75 4.63 4.88 1bweA3 HIS 26 HB2 0.38 0.04 0.00 -0.04 3.26 3.65 1bweA3 HIS 26 HB3 0.34 0.09 0.10 -0.04 3.20 3.69 1bweA3 HIS 26 HD2 -0.94 0.07 -0.11 -0.04 6.97 5.94 1bweA3 HIS 26 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.61 1bweA3 GLU 27 H 0.13 0.20 0.18 -0.55 8.60 8.56 1bweA3 GLU 27 HA -0.26 0.16 0.81 -0.75 4.29 4.24 1bweA3 GLU 27 HB2 -0.06 0.05 -0.01 -0.04 2.09 2.03 1bweA3 GLU 27 HB3 -0.15 -0.12 0.07 -0.04 1.99 1.75 1bweA3 GLU 27 HG2 -1.25 0.16 0.01 -0.04 2.34 1.22 1bweA3 GLU 27 HG3 -0.58 -0.06 -0.17 -0.04 2.34 1.49 1bweA3 GLY 28 H 0.06 -0.06 0.05 -0.55 8.43 7.92 1bweA3 GLY 28 HA2 0.37 0.17 0.47 -0.51 4.01 4.51 1bweA3 GLY 28 HA3 0.59 0.04 0.26 -0.51 4.01 4.39 1bweA3 GLU 29 H 0.07 -0.12 0.01 -0.55 8.60 8.02 1bweA3 GLU 29 HA 0.07 0.26 0.81 -0.75 4.29 4.67 1bweA3 GLU 29 HB2 0.05 -0.12 0.08 -0.04 2.09 2.06 1bweA3 GLU 29 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 1bweA3 GLU 29 HG2 0.08 0.03 -0.06 -0.04 2.34 2.36 1bweA3 GLU 29 HG3 0.12 0.19 -0.23 -0.04 2.34 2.39 1bweA3 ASP 30 H -0.03 0.14 -0.03 -0.55 8.40 7.94 1bweA3 ASP 30 HA -0.03 0.17 0.64 -0.75 4.63 4.66 1bweA3 ASP 30 HB2 0.00 0.06 -0.26 -0.04 2.71 2.47 1bweA3 ASP 30 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 1bweA3 GLN 31 H -0.14 0.32 0.08 -0.55 8.47 8.19 1bweA3 GLN 31 HA -0.04 0.19 0.41 -0.75 4.36 4.17 1bweA3 GLN 31 HB2 -0.25 0.03 0.04 -0.04 2.15 1.94 1bweA3 GLN 31 HB3 -0.13 0.13 -0.03 -0.04 2.02 1.94 1bweA3 GLN 31 HG2 -0.23 0.10 -0.16 -0.04 2.40 2.07 1bweA3 GLN 31 HG3 -0.12 -0.20 -0.35 -0.04 2.39 1.68 1bweA3 GLN 31 HE21 -0.97 0.39 -0.35 -0.04 6.97 5.99 1bweA3 GLN 31 HE22 -1.63 -0.07 -0.62 -0.04 7.69 5.32 1bweA3 TYR 32 H -0.09 0.17 0.14 -0.55 8.29 7.97 1bweA3 TYR 32 HA -0.12 0.36 1.05 -0.75 4.56 5.08 1bweA3 TYR 32 HB2 -0.13 -0.11 0.07 -0.04 3.06 2.85 1bweA3 TYR 32 HB3 -0.10 0.05 0.05 -0.04 2.98 2.94 1bweA3 TYR 32 HD2 -0.07 -0.10 -0.23 -0.04 7.15 6.71 1bweA3 TYR 32 HE2 -0.02 0.02 -0.20 -0.04 6.85 6.61 1bweA3 TYR 33 H 0.02 0.81 0.35 -0.55 8.29 8.92 1bweA3 TYR 33 HA 0.01 0.06 0.72 -0.75 4.56 4.60 1bweA3 TYR 33 HB2 0.17 0.00 -0.19 -0.04 3.06 3.01 1bweA3 TYR 33 HB3 0.31 0.09 -0.13 -0.04 2.98 3.21 1bweA3 TYR 33 HD2 -0.17 0.04 -0.31 -0.04 7.15 6.67 1bweA3 TYR 33 HE2 -0.16 -0.06 -0.11 -0.04 6.85 6.49 1bweA3 ILE 34 H 0.21 0.21 0.19 -0.55 8.25 8.30 1bweA3 ILE 34 HA 0.03 0.31 0.94 -0.75 4.18 4.71 1bweA3 ILE 34 HB 0.07 -0.09 0.14 -0.04 1.89 1.97 1bweA3 ILE 34 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 1bweA3 ILE 34 HG13 0.02 -0.06 -0.20 -0.04 1.21 0.93 1bweA3 ILE 34 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.70 1bweA3 ILE 34 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 1bweA3 ASP 35 H -0.07 0.49 0.24 -0.55 8.40 8.51 1bweA3 ASP 35 HA 0.27 0.33 0.74 -0.75 4.63 5.22 1bweA3 ASP 35 HB2 -0.42 0.08 0.19 -0.04 2.71 2.53 1bweA3 ASP 35 HB3 -0.05 -0.13 0.22 -0.04 2.70 2.70 1bweA3 PRO 36 HA 0.04 0.05 0.32 -0.51 4.44 4.35 1bweA3 PRO 36 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.22 1bweA3 PRO 36 HB3 0.03 0.03 -0.02 -0.04 2.02 2.01 1bweA3 PRO 36 HG2 0.07 0.02 0.01 -0.04 2.03 2.10 1bweA3 PRO 36 HG3 0.08 0.06 -0.02 -0.04 2.03 2.10 1bweA3 PRO 36 HD2 0.19 0.13 0.14 -0.04 3.68 4.10 1bweA3 PRO 36 HD3 0.18 0.31 0.18 -0.04 3.65 4.28 1bweA3 ASP 37 H 0.08 0.07 -0.22 -0.55 8.40 7.78 1bweA3 ASP 37 HA 0.03 0.17 0.49 -0.75 4.63 4.56 1bweA3 ASP 37 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 1bweA3 ASP 37 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 1bweA3 VAL 38 H 0.04 -0.07 -0.28 -0.55 8.24 7.38 1bweA3 VAL 38 HA 0.02 0.15 0.69 -0.75 4.13 4.24 1bweA3 VAL 38 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1bweA3 VAL 38 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1bweA3 VAL 38 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1bweA3 CYS 39 H 0.02 0.45 -0.09 -0.55 8.50 8.33 1bweA3 CYS 39 HA 0.02 -0.06 0.40 -0.75 4.58 4.19 1bweA3 CYS 39 HB2 0.05 0.04 0.09 -0.04 2.97 3.11 1bweA3 CYS 39 HB3 0.05 0.15 0.21 -0.04 2.97 3.34 1bweA3 ILE 40 H 0.04 0.06 0.15 -0.55 8.25 7.96 1bweA3 ILE 40 HA 0.04 0.25 0.57 -0.75 4.18 4.29 1bweA3 ILE 40 HB 0.03 0.02 0.17 -0.04 1.89 2.06 1bweA3 ILE 40 HG12 0.02 -0.02 0.09 -0.04 1.49 1.54 1bweA3 ILE 40 HG13 0.03 -0.09 -0.04 -0.04 1.21 1.07 1bweA3 ILE 40 HG23 0.02 0.07 0.00 -0.04 0.93 0.97 1bweA3 ILE 40 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1bweA3 ASP 41 H 0.10 0.22 -0.62 -0.55 8.40 7.55 1bweA3 ASP 41 HA 0.32 -0.12 0.27 -0.75 4.63 4.34 1bweA3 ASP 41 HB2 0.04 0.14 -0.01 -0.04 2.71 2.85 1bweA3 ASP 41 HB3 0.06 0.06 0.09 -0.04 2.70 2.87 1bweA3 CYS 42 H 0.14 -0.01 -0.14 -0.55 8.50 7.93 1bweA3 CYS 42 HA 0.06 0.25 0.60 -0.75 4.58 4.74 1bweA3 CYS 42 HB2 0.01 0.05 0.03 -0.04 2.97 3.02 1bweA3 CYS 42 HB3 0.03 0.01 -0.09 -0.04 2.97 2.88 1bweA3 GLY 43 H -0.06 -0.01 -0.04 -0.55 8.43 7.78 1bweA3 GLY 43 HA2 -0.67 0.00 0.25 -0.51 4.01 3.07 1bweA3 GLY 43 HA3 -0.18 0.18 0.65 -0.51 4.01 4.14 1bweA3 ALA 44 H -0.11 0.26 0.07 -0.55 8.40 8.07 1bweA3 ALA 44 HA -0.07 0.11 0.35 -0.75 4.34 3.97 1bweA3 ALA 44 HB3 -0.06 0.07 -0.05 -0.04 1.41 1.33 1bweA3 CYS 45 H -0.13 0.65 0.20 -0.55 8.50 8.68 1bweA3 CYS 45 HA -0.11 0.10 0.29 -0.75 4.58 4.11 1bweA3 CYS 45 HB2 -0.11 -0.01 0.00 -0.04 2.97 2.82 1bweA3 CYS 45 HB3 -0.10 0.03 0.06 -0.04 2.97 2.92 1bweA3 GLU 46 H -0.22 0.12 -0.37 -0.55 8.60 7.58 1bweA3 GLU 46 HA -0.13 -0.06 0.38 -0.75 4.29 3.73 1bweA3 GLU 46 HB2 -0.22 0.17 0.06 -0.04 2.09 2.06 1bweA3 GLU 46 HB3 -0.23 -0.08 -0.05 -0.04 1.99 1.59 1bweA3 GLU 46 HG2 0.04 0.04 -0.09 -0.04 2.34 2.29 1bweA3 GLU 46 HG3 -0.02 0.08 -0.29 -0.04 2.34 2.07 1bweA3 ALA 47 H -0.11 0.09 -0.46 -0.55 8.40 7.37 1bweA3 ALA 47 HA -0.04 0.09 0.42 -0.75 4.34 4.06 1bweA3 ALA 47 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1bweA3 VAL 48 H -0.08 0.37 -0.21 -0.55 8.24 7.77 1bweA3 VAL 48 HA -0.06 0.07 0.46 -0.75 4.13 3.84 1bweA3 VAL 48 HB -0.09 -0.02 0.07 -0.04 2.12 2.03 1bweA3 VAL 48 HG13 -0.09 -0.00 -0.23 -0.04 0.97 0.61 1bweA3 VAL 48 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.77 1bweA3 CYS 49 H -0.09 0.46 -0.13 -0.55 8.50 8.18 1bweA3 CYS 49 HA -0.09 0.05 0.41 -0.75 4.58 4.20 1bweA3 CYS 49 HB2 -0.12 0.04 0.10 -0.04 2.97 2.95 1bweA3 CYS 49 HB3 -0.11 -0.06 0.25 -0.04 2.97 3.01 1bweA3 PRO 50 HA -0.03 0.17 0.17 -0.51 4.44 4.24 1bweA3 PRO 50 HB2 -0.03 0.01 0.14 -0.04 2.28 2.36 1bweA3 PRO 50 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1bweA3 PRO 50 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.93 1bweA3 PRO 50 HG3 -0.05 0.04 0.07 -0.04 2.03 2.06 1bweA3 PRO 50 HD2 -0.07 -0.05 0.17 -0.04 3.68 3.69 1bweA3 PRO 50 HD3 -0.07 0.31 0.30 -0.04 3.65 4.16 1bweA3 VAL 51 H -0.06 -0.12 -1.00 -0.55 8.24 6.52 1bweA3 VAL 51 HA -0.01 0.18 0.71 -0.75 4.13 4.25 1bweA3 VAL 51 HB -0.03 0.06 -0.04 -0.04 2.12 2.07 1bweA3 VAL 51 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.69 1bweA3 VAL 51 HG23 -0.10 -0.04 -0.40 -0.04 0.95 0.38 1bweA3 SER 52 H -0.06 0.37 -0.03 -0.55 8.46 8.19 1bweA3 SER 52 HA -0.09 0.05 0.41 -0.75 4.49 4.11 1bweA3 SER 52 HB2 0.06 0.14 0.14 -0.04 3.95 4.25 1bweA3 SER 52 HB3 0.07 -0.10 0.07 -0.04 3.93 3.93 1bweA3 ALA 53 H -0.25 0.02 0.03 -0.55 8.40 7.66 1bweA3 ALA 53 HA -1.20 0.23 0.62 -0.75 4.34 3.23 1bweA3 ALA 53 HB3 -0.27 0.01 -0.05 -0.04 1.41 1.06 1bweA3 ILE 54 H -0.31 0.08 -0.07 -0.55 8.25 7.41 1bweA3 ILE 54 HA -0.14 0.28 0.54 -0.75 4.18 4.10 1bweA3 ILE 54 HB -0.12 -0.08 0.06 -0.04 1.89 1.72 1bweA3 ILE 54 HG12 -0.15 0.03 -0.16 -0.04 1.49 1.18 1bweA3 ILE 54 HG13 -0.16 -0.07 -0.02 -0.04 1.21 0.92 1bweA3 ILE 54 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.54 1bweA3 ILE 54 HD13 -0.11 -0.02 -0.26 -0.04 0.88 0.46 1bweA3 TYR 55 H 0.03 0.57 0.05 -0.55 8.29 8.40 1bweA3 TYR 55 HA 0.29 0.09 0.42 -0.75 4.56 4.60 1bweA3 TYR 55 HB2 0.18 0.07 -0.09 -0.04 3.06 3.18 1bweA3 TYR 55 HB3 0.33 -0.04 -0.06 -0.04 2.98 3.17 1bweA3 TYR 55 HD2 0.22 -0.02 -0.15 -0.04 7.15 7.17 1bweA3 TYR 55 HE2 0.16 0.01 -0.05 -0.04 6.85 6.93 1bweA3 HIS 56 H 0.18 0.12 0.12 -0.55 8.41 8.29 1bweA3 HIS 56 HA -0.38 0.27 0.63 -0.75 4.63 4.40 1bweA3 HIS 56 HB2 -1.31 0.03 0.14 -0.04 3.26 2.08 1bweA3 HIS 56 HB3 -1.27 -0.14 0.07 -0.04 3.20 1.81 1bweA3 HIS 56 HD2 -1.04 -0.12 -0.09 -0.04 6.97 5.67 1bweA3 HIS 56 HE1 -0.16 -0.01 0.04 -0.04 7.75 7.58 1bweA3 GLU 57 H -0.84 0.64 0.29 -0.55 8.60 8.15 1bweA3 GLU 57 HA -0.04 0.06 0.31 -0.75 4.29 3.86 1bweA3 GLU 57 HB2 -0.27 -0.00 0.10 -0.04 2.09 1.87 1bweA3 GLU 57 HB3 -0.07 -0.02 0.02 -0.04 1.99 1.88 1bweA3 GLU 57 HG2 -0.11 -0.06 -0.05 -0.04 2.34 2.08 1bweA3 GLU 57 HG3 -0.39 0.28 -0.01 -0.04 2.34 2.18 1bweA3 ASP 58 H -0.03 0.09 -0.25 -0.55 8.40 7.66 1bweA3 ASP 58 HA 0.11 0.19 0.58 -0.75 4.63 4.76 1bweA3 ASP 58 HB2 0.12 -0.01 0.04 -0.04 2.71 2.82 1bweA3 ASP 58 HB3 0.25 -0.00 -0.01 -0.04 2.70 2.89 1bweA3 PHE 59 H 0.22 0.28 -0.47 -0.55 8.34 7.82 1bweA3 PHE 59 HA 0.03 0.06 0.39 -0.75 4.62 4.34 1bweA3 PHE 59 HB2 0.16 0.02 0.08 -0.04 3.15 3.37 1bweA3 PHE 59 HB3 -0.04 0.01 -0.01 -0.04 3.06 2.98 1bweA3 PHE 59 HD2 0.09 -0.02 -0.09 -0.04 7.28 7.23 1bweA3 PHE 59 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1bweA3 PHE 59 HZ -0.05 0.03 -0.01 -0.04 7.32 7.25 1bweA3 VAL 60 H 0.25 0.39 -0.34 -0.55 8.24 7.98 1bweA3 VAL 60 HA 0.34 0.00 0.45 -0.75 4.13 4.16 1bweA3 VAL 60 HB 0.20 0.21 0.00 -0.04 2.12 2.49 1bweA3 VAL 60 HG13 0.39 -0.01 -0.25 -0.04 0.97 1.06 1bweA3 VAL 60 HG23 0.29 0.02 -0.15 -0.04 0.95 1.07 1bweA3 PRO 61 HA 0.03 0.16 0.47 -0.51 4.44 4.59 1bweA3 PRO 61 HB2 -0.21 -0.17 0.04 -0.04 2.28 1.90 1bweA3 PRO 61 HB3 -0.12 0.03 0.14 -0.04 2.02 2.03 1bweA3 PRO 61 HG2 -0.25 0.01 0.10 -0.04 2.03 1.85 1bweA3 PRO 61 HG3 -0.06 0.14 0.12 -0.04 2.03 2.19 1bweA3 PRO 61 HD2 0.36 -0.02 0.22 -0.04 3.68 4.19 1bweA3 PRO 61 HD3 0.16 0.32 0.29 -0.04 3.65 4.38 1bweA3 GLU 62 H 0.01 0.22 0.18 -0.55 8.60 8.47 1bweA3 GLU 62 HA 0.06 0.12 0.37 -0.75 4.29 4.09 1bweA3 GLU 62 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.19 1bweA3 GLU 62 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1bweA3 GLU 62 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 1bweA3 GLU 62 HG3 0.03 0.03 0.08 -0.04 2.34 2.43 1bweA3 GLU 63 H -0.06 0.10 -0.16 -0.55 8.60 7.93 1bweA3 GLU 63 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1bweA3 GLU 63 HB2 -0.42 -0.01 0.04 -0.04 2.09 1.65 1bweA3 GLU 63 HB3 -0.14 0.04 0.04 -0.04 1.99 1.89 1bweA3 GLU 63 HG2 -0.16 0.05 0.04 -0.04 2.34 2.23 1bweA3 GLU 63 HG3 -0.07 0.02 0.06 -0.04 2.34 2.30 1bweA3 TRP 64 H 0.17 0.36 -0.33 -0.55 7.97 7.62 1bweA3 TRP 64 HA 0.26 0.06 0.66 -0.75 4.62 4.84 1bweA3 TRP 64 HB2 0.13 0.15 0.09 -0.04 3.23 3.56 1bweA3 TRP 64 HB3 0.20 -0.04 0.16 -0.04 3.23 3.51 1bweA3 TRP 64 HD1 0.24 0.09 -0.16 -0.04 7.22 7.35 1bweA3 TRP 64 HE1 0.14 0.04 0.00 -0.04 10.20 10.35 1bweA3 TRP 64 HE3 0.11 0.06 0.06 -0.04 7.59 7.78 1bweA3 TRP 64 HZ2 0.05 0.04 0.01 -0.04 7.44 7.50 1bweA3 TRP 64 HZ3 0.14 0.07 0.03 -0.04 7.13 7.32 1bweA3 TRP 64 HH2 0.05 0.05 0.01 -0.04 7.19 7.27 1bweA3 LYS 65 H 0.21 0.32 -0.23 -0.55 8.42 8.16 1bweA3 LYS 65 HA 0.17 0.08 0.43 -0.75 4.32 4.24 1bweA3 LYS 65 HB2 0.10 0.09 0.17 -0.04 1.87 2.19 1bweA3 LYS 65 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.80 1bweA3 LYS 65 HG2 0.07 -0.03 0.01 -0.04 1.46 1.46 1bweA3 LYS 65 HG3 0.08 -0.06 0.04 -0.04 1.46 1.48 1bweA3 LYS 65 HD2 0.13 0.12 -0.14 -0.04 1.69 1.75 1bweA3 LYS 65 HD3 0.10 -0.18 -0.34 -0.04 1.68 1.22 1bweA3 LYS 65 HE2 0.07 -0.12 -0.00 -0.04 2.99 2.89 1bweA3 LYS 65 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1bweA3 SER 66 H 0.16 0.28 -0.47 -0.55 8.46 7.89 1bweA3 SER 66 HA 0.03 0.04 0.43 -0.75 4.49 4.24 1bweA3 SER 66 HB2 -0.07 -0.02 0.03 -0.04 3.95 3.84 1bweA3 SER 66 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 1bweA3 TYR 67 H 0.28 0.46 -0.23 -0.55 8.29 8.24 1bweA3 TYR 67 HA 0.03 -0.02 0.48 -0.75 4.56 4.30 1bweA3 TYR 67 HB2 0.05 0.20 0.18 -0.04 3.06 3.45 1bweA3 TYR 67 HB3 0.03 0.06 0.09 -0.04 2.98 3.12 1bweA3 TYR 67 HD2 0.04 0.04 0.10 -0.04 7.15 7.29 1bweA3 TYR 67 HE2 -0.19 0.01 0.01 -0.04 6.85 6.64 1bweA3 ILE 68 H 0.17 0.33 -0.23 -0.55 8.25 7.97 1bweA3 ILE 68 HA 0.10 0.02 0.51 -0.75 4.18 4.05 1bweA3 ILE 68 HB 0.09 0.16 0.24 -0.04 1.89 2.34 1bweA3 ILE 68 HG12 0.07 0.19 0.10 -0.04 1.49 1.81 1bweA3 ILE 68 HG13 0.04 -0.08 0.05 -0.04 1.21 1.18 1bweA3 ILE 68 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1bweA3 ILE 68 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.91 1bweA3 GLN 69 H 0.06 0.58 -0.05 -0.55 8.47 8.52 1bweA3 GLN 69 HA 0.03 0.02 0.43 -0.75 4.36 4.08 1bweA3 GLN 69 HB2 0.03 0.02 0.11 -0.04 2.15 2.26 1bweA3 GLN 69 HB3 0.01 0.13 0.16 -0.04 2.02 2.28 1bweA3 GLN 69 HG2 0.01 0.00 0.01 -0.04 2.40 2.37 1bweA3 GLN 69 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.23 1bweA3 GLN 69 HE21 0.01 -0.09 0.11 -0.04 6.97 6.95 1bweA3 GLN 69 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1bweA3 LYS 70 H 0.00 0.57 -0.14 -0.55 8.42 8.29 1bweA3 LYS 70 HA -0.05 -0.01 0.43 -0.75 4.32 3.94 1bweA3 LYS 70 HB2 -0.13 0.05 0.10 -0.04 1.87 1.85 1bweA3 LYS 70 HB3 -0.07 0.09 0.19 -0.04 1.79 1.96 1bweA3 LYS 70 HG2 -0.92 -0.00 -0.19 -0.04 1.46 0.31 1bweA3 LYS 70 HG3 -0.20 -0.03 0.01 -0.04 1.46 1.21 1bweA3 LYS 70 HD2 -0.18 0.01 -0.04 -0.04 1.69 1.44 1bweA3 LYS 70 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.48 1bweA3 LYS 70 HE2 -0.76 -0.01 -0.09 -0.04 2.99 2.09 1bweA3 LYS 70 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1bweA3 ASN 71 H 0.03 0.77 -0.01 -0.55 8.53 8.77 1bweA3 ASN 71 HA 0.01 -0.07 0.40 -0.75 4.76 4.35 1bweA3 ASN 71 HB2 0.12 0.13 0.30 -0.04 2.88 3.38 1bweA3 ASN 71 HB3 0.17 0.11 0.18 -0.04 2.79 3.21 1bweA3 ASN 71 HD21 0.24 0.55 0.19 -0.04 7.03 7.97 1bweA3 ASN 71 HD22 0.31 -0.06 0.10 -0.04 7.74 8.05 1bweA3 ARG 72 H 0.06 0.55 -0.24 -0.55 8.46 8.27 1bweA3 ARG 72 HA 0.12 -0.06 0.50 -0.75 4.34 4.15 1bweA3 ARG 72 HB2 0.05 0.09 0.14 -0.04 1.90 2.14 1bweA3 ARG 72 HB3 0.03 0.12 0.23 -0.04 1.80 2.14 1bweA3 ARG 72 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1bweA3 ARG 72 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.64 1bweA3 ARG 72 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1bweA3 ARG 72 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1bweA3 ASP 73 H 0.01 0.67 0.03 -0.55 8.40 8.57 1bweA3 ASP 73 HA -0.01 -0.06 0.35 -0.75 4.63 4.15 1bweA3 ASP 73 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 1bweA3 ASP 73 HB3 -0.01 0.10 0.28 -0.04 2.70 3.02 1bweA3 PHE 74 H -0.03 0.76 -0.00 -0.55 8.34 8.52 1bweA3 PHE 74 HA -0.47 -0.02 0.29 -0.75 4.62 3.67 1bweA3 PHE 74 HB2 -0.89 0.17 0.07 -0.04 3.15 2.46 1bweA3 PHE 74 HB3 -2.27 0.00 -0.10 -0.04 3.06 0.65 1bweA3 PHE 74 HD2 -0.48 0.02 -0.02 -0.04 7.28 6.76 1bweA3 PHE 74 HE2 -0.16 0.04 0.02 -0.04 7.38 7.24 1bweA3 PHE 74 HZ -0.12 -0.03 -0.03 -0.04 7.32 7.10 1bweA3 PHE 75 H -0.26 0.27 -0.36 -0.55 8.34 7.44 1bweA3 PHE 75 HA -0.06 0.13 0.64 -0.75 4.62 4.58 1bweA3 PHE 75 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 1bweA3 PHE 75 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.11 1bweA3 PHE 75 HD2 -0.01 0.12 -0.01 -0.04 7.28 7.34 1bweA3 PHE 75 HE2 0.11 0.03 -0.12 -0.04 7.38 7.36 1bweA3 PHE 75 HZ 0.39 -0.08 -0.17 -0.04 7.32 7.42 1bweA3 LYS 76 H -0.03 0.46 -0.09 -0.55 8.42 8.21 1bweA3 LYS 76 HA 0.04 0.09 0.80 -0.75 4.32 4.50 1bweA3 LYS 76 HB2 0.03 -0.00 0.15 -0.04 1.87 2.00 1bweA3 LYS 76 HB3 0.02 0.05 -0.01 -0.04 1.79 1.80 1bweA3 LYS 76 HG2 0.06 -0.06 -0.04 -0.04 1.46 1.37 1bweA3 LYS 76 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 1bweA3 LYS 76 HD2 0.11 0.12 -0.31 -0.04 1.69 1.58 1bweA3 LYS 76 HD3 0.17 0.05 -0.20 -0.04 1.68 1.66 1bweA3 LYS 76 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.99 1bweA3 LYS 76 HE3 0.11 -0.03 -0.05 -0.04 2.99 2.97 1bweA3 LYS 77 H -0.05 0.36 0.20 -0.55 8.42 8.39 1bweA3 LYS 77 HA -0.07 0.04 0.19 -0.75 4.32 3.72 1bweA3 LYS 77 HB2 -0.10 0.06 -0.14 -0.04 1.87 1.64 1bweA3 LYS 77 HB3 -0.05 0.16 0.24 -0.04 1.79 2.10 1bweA3 LYS 77 HG2 -0.07 -0.00 0.02 -0.04 1.46 1.36 1bweA3 LYS 77 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1bweA3 LYS 77 HD2 -0.13 0.03 -0.02 -0.04 1.69 1.53 1bweA3 LYS 77 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 1bweA3 LYS 77 HE2 -0.13 0.08 -0.07 -0.04 2.99 2.83 1bweA3 LYS 77 HE3 -0.11 -0.03 -0.03 -0.04 2.99 2.77