============================================================================= 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 -7.582 -1.286 3.529 -99.200 -91.000 HIS 26 0.900 0.568 8.766 -4.058 -99.200 -91.000 TYR 32 0.840 2.872 1.358 -7.929 -99.200 -91.000 TYR 33 0.840 6.010 3.042 0.162 -99.200 -91.000 TYR 55 0.840 -1.169 -8.165 5.177 -99.200 -91.000 HIS 56 0.900 -6.378 -0.270 9.315 -99.200 -91.000 PHE 59 1.000 -3.393 -8.394 9.923 -99.200 -91.000 TRP 64 1.040 7.972 -6.454 6.961 -99.200 -91.000 TRP6 64 1.020 6.628 -8.138 5.910 -99.200 -91.000 TYR 67 0.840 8.380 -1.869 4.237 -99.200 -91.000 PHE 74 1.000 7.702 7.047 -0.180 -99.200 -91.000 PHE 75 1.000 2.444 9.251 -0.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA10 ALA 1 HA -0.33 -0.13 0.20 -0.75 4.34 3.32 1bweA10 ALA 1 HB3 -0.10 0.04 0.14 -0.04 1.41 1.46 1bweA10 TYR 2 H -0.23 0.10 0.11 -0.55 8.29 7.71 1bweA10 TYR 2 HA -0.11 0.21 0.93 -0.75 4.56 4.83 1bweA10 TYR 2 HB2 -0.04 -0.09 -0.07 -0.04 3.06 2.82 1bweA10 TYR 2 HB3 -0.04 0.07 -0.15 -0.04 2.98 2.82 1bweA10 TYR 2 HD2 0.00 0.01 -0.23 -0.04 7.15 6.89 1bweA10 TYR 2 HE2 0.11 -0.07 -0.09 -0.04 6.85 6.76 1bweA10 VAL 3 H 0.14 0.83 0.30 -0.55 8.24 8.97 1bweA10 VAL 3 HA 0.08 0.08 0.86 -0.75 4.13 4.40 1bweA10 VAL 3 HB 0.14 0.01 -0.03 -0.04 2.12 2.20 1bweA10 VAL 3 HG13 0.15 0.01 -0.09 -0.04 0.97 1.00 1bweA10 VAL 3 HG23 0.11 0.01 -0.20 -0.04 0.95 0.84 1bweA10 ILE 4 H -0.05 0.11 0.16 -0.55 8.25 7.92 1bweA10 ILE 4 HA -0.15 0.06 0.50 -0.75 4.18 3.83 1bweA10 ILE 4 HB -0.34 0.10 0.07 -0.04 1.89 1.69 1bweA10 ILE 4 HG12 -0.11 -0.02 -0.15 -0.04 1.49 1.17 1bweA10 ILE 4 HG13 -0.06 -0.08 -0.18 -0.04 1.21 0.84 1bweA10 ILE 4 HG23 -0.26 -0.04 -0.10 -0.04 0.93 0.50 1bweA10 ILE 4 HD13 -0.03 -0.04 -0.36 -0.04 0.88 0.41 1bweA10 THR 5 H -0.28 0.20 0.14 -0.55 8.28 7.79 1bweA10 THR 5 HA -1.04 0.16 0.82 -0.75 4.39 3.58 1bweA10 THR 5 HB -0.98 -0.10 0.15 -0.04 4.32 3.35 1bweA10 THR 5 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 1bweA10 GLU 6 H -1.65 0.14 0.16 -0.55 8.60 6.70 1bweA10 GLU 6 HA -0.47 0.05 0.42 -0.75 4.29 3.54 1bweA10 GLU 6 HB2 -1.46 -0.02 0.18 -0.04 2.09 0.76 1bweA10 GLU 6 HB3 -1.57 0.06 0.10 -0.04 1.99 0.53 1bweA10 GLU 6 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1bweA10 GLU 6 HG3 -0.09 0.00 0.08 -0.04 2.34 2.29 1bweA10 PRO 7 HA -0.06 0.10 0.23 -0.51 4.44 4.20 1bweA10 PRO 7 HB2 -0.04 -0.02 -0.08 -0.04 2.28 2.11 1bweA10 PRO 7 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1bweA10 PRO 7 HG2 0.18 0.11 0.01 -0.04 2.03 2.29 1bweA10 PRO 7 HG3 0.17 0.01 0.03 -0.04 2.03 2.20 1bweA10 PRO 7 HD2 -0.31 0.13 -0.15 -0.04 3.68 3.31 1bweA10 PRO 7 HD3 -1.00 0.01 -0.04 -0.04 3.65 2.58 1bweA10 CYS 8 H -0.23 0.60 -0.22 -0.55 8.50 8.09 1bweA10 CYS 8 HA -0.09 0.02 0.54 -0.75 4.58 4.30 1bweA10 CYS 8 HB2 -0.15 -0.13 0.08 -0.04 2.97 2.73 1bweA10 CYS 8 HB3 -0.21 0.15 0.03 -0.04 2.97 2.90 1bweA10 ILE 9 H -0.13 0.50 -0.14 -0.55 8.25 7.93 1bweA10 ILE 9 HA -0.03 -0.03 0.31 -0.75 4.18 3.68 1bweA10 ILE 9 HB -0.04 0.13 0.23 -0.04 1.89 2.17 1bweA10 ILE 9 HG12 0.02 0.07 -0.01 -0.04 1.49 1.52 1bweA10 ILE 9 HG13 -0.09 -0.12 -0.01 -0.04 1.21 0.95 1bweA10 ILE 9 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.87 1bweA10 ILE 9 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 1bweA10 GLY 10 H 0.01 0.22 0.35 -0.55 8.43 8.47 1bweA10 GLY 10 HA2 0.01 -0.02 0.52 -0.51 4.01 4.01 1bweA10 GLY 10 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 1bweA10 THR 11 H 0.02 0.25 0.27 -0.55 8.28 8.27 1bweA10 THR 11 HA 0.04 -0.01 0.36 -0.75 4.39 4.02 1bweA10 THR 11 HB 0.02 0.04 0.03 -0.04 4.32 4.37 1bweA10 THR 11 HG23 0.02 0.06 -0.12 -0.04 1.22 1.14 1bweA10 LYS 12 H 0.05 0.15 0.10 -0.55 8.42 8.17 1bweA10 LYS 12 HA 0.25 -0.00 0.36 -0.75 4.32 4.17 1bweA10 LYS 12 HB2 0.06 0.04 0.18 -0.04 1.87 2.10 1bweA10 LYS 12 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1bweA10 LYS 12 HG2 0.14 0.01 -0.01 -0.04 1.46 1.56 1bweA10 LYS 12 HG3 0.10 -0.10 -0.08 -0.04 1.46 1.34 1bweA10 LYS 12 HD2 0.04 -0.00 0.05 -0.04 1.69 1.74 1bweA10 LYS 12 HD3 0.05 0.05 0.03 -0.04 1.68 1.77 1bweA10 LYS 12 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1bweA10 LYS 12 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1bweA10 CYS 13 H 0.07 0.66 0.08 -0.55 8.50 8.76 1bweA10 CYS 13 HA -0.03 0.09 0.45 -0.75 4.58 4.33 1bweA10 CYS 13 HB2 -0.02 0.14 0.07 -0.04 2.97 3.12 1bweA10 CYS 13 HB3 -0.02 -0.05 0.15 -0.04 2.97 3.01 1bweA10 ALA 14 H -0.29 0.07 -0.04 -0.55 8.40 7.59 1bweA10 ALA 14 HA -0.90 -0.04 0.25 -0.75 4.34 2.90 1bweA10 ALA 14 HB3 -0.20 0.06 0.05 -0.04 1.41 1.28 1bweA10 SER 15 H -0.18 0.13 0.11 -0.55 8.46 7.97 1bweA10 SER 15 HA -0.11 0.07 0.36 -0.75 4.49 4.06 1bweA10 SER 15 HB2 -0.12 0.08 0.14 -0.04 3.95 4.01 1bweA10 SER 15 HB3 -0.09 0.12 0.04 -0.04 3.93 3.96 1bweA10 CYS 16 H -0.20 0.66 -0.21 -0.55 8.50 8.21 1bweA10 CYS 16 HA -0.10 0.08 0.42 -0.75 4.58 4.23 1bweA10 CYS 16 HB2 -0.09 -0.05 -0.09 -0.04 2.97 2.69 1bweA10 CYS 16 HB3 -0.11 0.08 -0.01 -0.04 2.97 2.89 1bweA10 VAL 17 H -0.27 0.01 -0.53 -0.55 8.24 6.90 1bweA10 VAL 17 HA -0.12 0.07 0.31 -0.75 4.13 3.63 1bweA10 VAL 17 HB -0.20 -0.13 0.03 -0.04 2.12 1.78 1bweA10 VAL 17 HG13 -0.06 0.04 -0.12 -0.04 0.97 0.79 1bweA10 VAL 17 HG23 -0.37 0.02 -0.09 -0.04 0.95 0.47 1bweA10 GLU 18 H -0.11 -0.01 -0.22 -0.55 8.60 7.71 1bweA10 GLU 18 HA -0.06 0.06 0.13 -0.75 4.29 3.67 1bweA10 GLU 18 HB2 -0.07 0.10 0.05 -0.04 2.09 2.12 1bweA10 GLU 18 HB3 -0.05 0.06 0.15 -0.04 1.99 2.10 1bweA10 GLU 18 HG2 -0.05 0.07 0.04 -0.04 2.34 2.36 1bweA10 GLU 18 HG3 -0.06 0.00 -0.00 -0.04 2.34 2.24 1bweA10 VAL 19 H -0.07 0.20 -0.78 -0.55 8.24 7.04 1bweA10 VAL 19 HA -0.04 0.18 0.77 -0.75 4.13 4.29 1bweA10 VAL 19 HB -0.03 -0.05 -0.01 -0.04 2.12 1.98 1bweA10 VAL 19 HG13 -0.04 0.03 -0.23 -0.04 0.97 0.68 1bweA10 VAL 19 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.62 1bweA10 CYS 20 H -0.06 0.36 0.13 -0.55 8.50 8.38 1bweA10 CYS 20 HA -0.04 0.03 0.29 -0.75 4.58 4.10 1bweA10 CYS 20 HB2 -0.06 0.09 0.10 -0.04 2.97 3.06 1bweA10 CYS 20 HB3 -0.07 0.01 0.14 -0.04 2.97 3.01 1bweA10 PRO 21 HA -0.03 0.14 0.40 -0.51 4.44 4.44 1bweA10 PRO 21 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 1bweA10 PRO 21 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1bweA10 PRO 21 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.99 1bweA10 PRO 21 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1bweA10 PRO 21 HD2 -0.04 -0.05 0.19 -0.04 3.68 3.74 1bweA10 PRO 21 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 1bweA10 VAL 22 H -0.04 -0.02 -0.48 -0.55 8.24 7.16 1bweA10 VAL 22 HA -0.03 0.17 0.63 -0.75 4.13 4.15 1bweA10 VAL 22 HB -0.02 0.10 -0.20 -0.04 2.12 1.96 1bweA10 VAL 22 HG13 -0.03 -0.00 0.01 -0.04 0.97 0.91 1bweA10 VAL 22 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1bweA10 ASP 23 H -0.04 0.30 -0.10 -0.55 8.40 8.00 1bweA10 ASP 23 HA -0.09 0.02 0.32 -0.75 4.63 4.13 1bweA10 ASP 23 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 1bweA10 ASP 23 HB3 -0.06 0.02 0.15 -0.04 2.70 2.77 1bweA10 CYS 24 H -0.11 0.02 -0.11 -0.55 8.50 7.75 1bweA10 CYS 24 HA -0.08 0.23 0.84 -0.75 4.58 4.82 1bweA10 CYS 24 HB2 -0.06 -0.13 0.23 -0.04 2.97 2.97 1bweA10 CYS 24 HB3 -0.05 0.26 0.00 -0.04 2.97 3.14 1bweA10 ILE 25 H -0.44 0.28 -0.29 -0.55 8.25 7.26 1bweA10 ILE 25 HA -0.15 0.30 0.97 -0.75 4.18 4.54 1bweA10 ILE 25 HB -0.03 -0.03 -0.09 -0.04 1.89 1.70 1bweA10 ILE 25 HG12 -0.10 0.14 -0.06 -0.04 1.49 1.44 1bweA10 ILE 25 HG13 -0.12 -0.18 -0.07 -0.04 1.21 0.79 1bweA10 ILE 25 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 1bweA10 ILE 25 HD13 -0.12 0.03 0.06 -0.04 0.88 0.81 1bweA10 HIS 26 H 0.04 0.77 0.36 -0.55 8.41 9.04 1bweA10 HIS 26 HA 0.04 0.12 0.77 -0.75 4.63 4.80 1bweA10 HIS 26 HB2 0.21 0.01 -0.11 -0.04 3.26 3.33 1bweA10 HIS 26 HB3 0.12 0.08 0.05 -0.04 3.20 3.39 1bweA10 HIS 26 HD2 -0.47 0.01 -0.35 -0.04 6.97 6.12 1bweA10 HIS 26 HE1 -0.12 0.10 -0.01 -0.04 7.75 7.68 1bweA10 GLU 27 H -0.03 0.17 0.16 -0.55 8.60 8.35 1bweA10 GLU 27 HA -0.59 0.21 0.87 -0.75 4.29 4.02 1bweA10 GLU 27 HB2 -0.13 0.03 0.06 -0.04 2.09 2.02 1bweA10 GLU 27 HB3 -0.23 -0.12 0.08 -0.04 1.99 1.68 1bweA10 GLU 27 HG2 -1.25 0.03 -0.10 -0.04 2.34 0.98 1bweA10 GLU 27 HG3 -0.29 0.01 -0.04 -0.04 2.34 1.99 1bweA10 GLY 28 H -0.09 0.56 -0.02 -0.55 8.43 8.33 1bweA10 GLY 28 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1bweA10 GLY 28 HA3 -0.15 0.08 0.30 -0.51 4.01 3.73 1bweA10 GLU 29 H 0.03 0.11 -0.02 -0.55 8.60 8.18 1bweA10 GLU 29 HA 0.03 -0.03 0.36 -0.75 4.29 3.89 1bweA10 GLU 29 HB2 0.10 0.23 0.06 -0.04 2.09 2.44 1bweA10 GLU 29 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1bweA10 GLU 29 HG2 0.09 0.07 -0.18 -0.04 2.34 2.27 1bweA10 GLU 29 HG3 0.04 0.02 -0.04 -0.04 2.34 2.32 1bweA10 ASP 30 H -0.01 0.08 0.09 -0.55 8.40 8.01 1bweA10 ASP 30 HA -0.00 -0.02 0.19 -0.75 4.63 4.04 1bweA10 ASP 30 HB2 0.02 0.06 -0.24 -0.04 2.71 2.52 1bweA10 ASP 30 HB3 0.02 -0.06 0.22 -0.04 2.70 2.85 1bweA10 GLN 31 H -0.07 0.21 -0.39 -0.55 8.47 7.68 1bweA10 GLN 31 HA 0.05 0.10 0.25 -0.75 4.36 4.01 1bweA10 GLN 31 HB2 -0.10 -0.04 -0.06 -0.04 2.15 1.90 1bweA10 GLN 31 HB3 -0.01 0.07 -0.06 -0.04 2.02 1.97 1bweA10 GLN 31 HG2 0.09 0.14 -0.15 -0.04 2.40 2.44 1bweA10 GLN 31 HG3 0.09 -0.10 -0.36 -0.04 2.39 1.99 1bweA10 GLN 31 HE21 -0.46 0.15 -0.28 -0.04 6.97 6.33 1bweA10 GLN 31 HE22 -0.78 -0.04 -0.17 -0.04 7.69 6.66 1bweA10 TYR 32 H 0.03 0.14 0.06 -0.55 8.29 7.97 1bweA10 TYR 32 HA -0.02 0.24 0.90 -0.75 4.56 4.92 1bweA10 TYR 32 HB2 -0.11 -0.04 0.04 -0.04 3.06 2.91 1bweA10 TYR 32 HB3 -0.08 0.04 0.04 -0.04 2.98 2.93 1bweA10 TYR 32 HD2 -0.06 0.03 -0.20 -0.04 7.15 6.87 1bweA10 TYR 32 HE2 -0.03 0.02 -0.18 -0.04 6.85 6.62 1bweA10 TYR 33 H 0.10 0.73 0.34 -0.55 8.29 8.91 1bweA10 TYR 33 HA 0.05 0.06 0.69 -0.75 4.56 4.61 1bweA10 TYR 33 HB2 -0.17 0.01 -0.27 -0.04 3.06 2.59 1bweA10 TYR 33 HB3 0.16 0.08 -0.12 -0.04 2.98 3.05 1bweA10 TYR 33 HD2 -0.12 -0.07 -0.29 -0.04 7.15 6.62 1bweA10 TYR 33 HE2 0.17 0.09 -0.05 -0.04 6.85 7.02 1bweA10 ILE 34 H 0.24 0.23 0.22 -0.55 8.25 8.40 1bweA10 ILE 34 HA 0.06 0.31 1.12 -0.75 4.18 4.91 1bweA10 ILE 34 HB 0.08 0.03 0.16 -0.04 1.89 2.12 1bweA10 ILE 34 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 1bweA10 ILE 34 HG13 0.02 -0.08 -0.32 -0.04 1.21 0.79 1bweA10 ILE 34 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1bweA10 ILE 34 HD13 0.03 -0.04 -0.19 -0.04 0.88 0.65 1bweA10 ASP 35 H -0.06 0.57 0.28 -0.55 8.40 8.63 1bweA10 ASP 35 HA 0.07 0.25 0.75 -0.75 4.63 4.95 1bweA10 ASP 35 HB2 -0.64 0.09 0.15 -0.04 2.71 2.27 1bweA10 ASP 35 HB3 -0.13 -0.14 0.22 -0.04 2.70 2.61 1bweA10 PRO 36 HA 0.01 0.07 0.34 -0.51 4.44 4.35 1bweA10 PRO 36 HB2 0.05 0.06 -0.02 -0.04 2.28 2.32 1bweA10 PRO 36 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1bweA10 PRO 36 HG2 0.10 -0.00 0.09 -0.04 2.03 2.18 1bweA10 PRO 36 HG3 0.14 0.07 0.03 -0.04 2.03 2.23 1bweA10 PRO 36 HD2 0.24 0.06 0.29 -0.04 3.68 4.23 1bweA10 PRO 36 HD3 0.27 0.35 0.27 -0.04 3.65 4.50 1bweA10 ASP 37 H 0.04 0.02 -0.15 -0.55 8.40 7.76 1bweA10 ASP 37 HA 0.01 0.25 0.79 -0.75 4.63 4.92 1bweA10 ASP 37 HB2 0.02 0.03 0.02 -0.04 2.71 2.73 1bweA10 ASP 37 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1bweA10 VAL 38 H -0.02 -0.08 -0.20 -0.55 8.24 7.39 1bweA10 VAL 38 HA -0.02 0.19 0.67 -0.75 4.13 4.21 1bweA10 VAL 38 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 1bweA10 VAL 38 HG13 -0.03 0.01 0.03 -0.04 0.97 0.95 1bweA10 VAL 38 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 1bweA10 CYS 39 H -0.05 0.46 -0.10 -0.55 8.50 8.26 1bweA10 CYS 39 HA -0.08 -0.06 0.58 -0.75 4.58 4.27 1bweA10 CYS 39 HB2 -0.08 0.05 0.14 -0.04 2.97 3.04 1bweA10 CYS 39 HB3 -0.10 0.13 0.19 -0.04 2.97 3.15 1bweA10 ILE 40 H -0.07 0.11 0.16 -0.55 8.25 7.90 1bweA10 ILE 40 HA -0.05 0.25 0.52 -0.75 4.18 4.14 1bweA10 ILE 40 HB -0.03 0.03 0.15 -0.04 1.89 2.00 1bweA10 ILE 40 HG12 -0.04 -0.01 0.10 -0.04 1.49 1.49 1bweA10 ILE 40 HG13 -0.05 -0.10 -0.07 -0.04 1.21 0.95 1bweA10 ILE 40 HG23 -0.03 0.07 -0.01 -0.04 0.93 0.92 1bweA10 ILE 40 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1bweA10 ASP 41 H -0.18 0.20 -0.79 -0.55 8.40 7.08 1bweA10 ASP 41 HA -0.53 -0.13 0.22 -0.75 4.63 3.44 1bweA10 ASP 41 HB2 -0.09 0.13 -0.08 -0.04 2.71 2.62 1bweA10 ASP 41 HB3 -0.04 0.08 0.06 -0.04 2.70 2.76 1bweA10 CYS 42 H -0.14 -0.07 -0.26 -0.55 8.50 7.49 1bweA10 CYS 42 HA -0.01 0.25 0.27 -0.75 4.58 4.33 1bweA10 CYS 42 HB2 -0.01 0.11 -0.02 -0.04 2.97 3.01 1bweA10 CYS 42 HB3 -0.04 -0.03 -0.05 -0.04 2.97 2.82 1bweA10 GLY 43 H 0.11 -0.12 -0.10 -0.55 8.43 7.78 1bweA10 GLY 43 HA2 0.23 -0.11 0.28 -0.51 4.01 3.89 1bweA10 GLY 43 HA3 0.10 0.28 0.72 -0.51 4.01 4.60 1bweA10 ALA 44 H 0.10 -0.12 0.02 -0.55 8.40 7.86 1bweA10 ALA 44 HA 0.00 0.20 0.31 -0.75 4.34 4.09 1bweA10 ALA 44 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.37 1bweA10 CYS 45 H 0.03 0.12 0.08 -0.55 8.50 8.18 1bweA10 CYS 45 HA -0.04 0.19 0.32 -0.75 4.58 4.29 1bweA10 CYS 45 HB2 -0.03 0.02 -0.01 -0.04 2.97 2.90 1bweA10 CYS 45 HB3 -0.03 0.14 0.08 -0.04 2.97 3.13 1bweA10 GLU 46 H 0.03 -0.06 -0.18 -0.55 8.60 7.85 1bweA10 GLU 46 HA -0.15 0.04 0.35 -0.75 4.29 3.78 1bweA10 GLU 46 HB2 -0.33 0.21 -0.02 -0.04 2.09 1.91 1bweA10 GLU 46 HB3 -0.27 -0.06 -0.02 -0.04 1.99 1.60 1bweA10 GLU 46 HG2 -0.19 0.16 -0.14 -0.04 2.34 2.12 1bweA10 GLU 46 HG3 -0.47 0.08 -0.08 -0.04 2.34 1.83 1bweA10 ALA 47 H -0.06 -0.04 -0.34 -0.55 8.40 7.40 1bweA10 ALA 47 HA -0.08 0.08 0.29 -0.75 4.34 3.87 1bweA10 ALA 47 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.34 1bweA10 VAL 48 H -0.06 0.29 -0.38 -0.55 8.24 7.54 1bweA10 VAL 48 HA -0.06 0.13 0.51 -0.75 4.13 3.96 1bweA10 VAL 48 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 1bweA10 VAL 48 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 1bweA10 VAL 48 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.62 1bweA10 CYS 49 H -0.09 0.39 -0.40 -0.55 8.50 7.85 1bweA10 CYS 49 HA -0.09 0.18 0.80 -0.75 4.58 4.72 1bweA10 CYS 49 HB2 -0.12 0.06 0.11 -0.04 2.97 2.98 1bweA10 CYS 49 HB3 -0.14 -0.07 0.31 -0.04 2.97 3.03 1bweA10 PRO 50 HA -0.05 0.15 0.16 -0.51 4.44 4.19 1bweA10 PRO 50 HB2 -0.03 0.02 0.13 -0.04 2.28 2.35 1bweA10 PRO 50 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 1bweA10 PRO 50 HG2 -0.04 0.02 -0.07 -0.04 2.03 1.90 1bweA10 PRO 50 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1bweA10 PRO 50 HD2 -0.06 0.01 0.17 -0.04 3.68 3.76 1bweA10 PRO 50 HD3 -0.06 0.41 0.17 -0.04 3.65 4.14 1bweA10 VAL 51 H -0.07 -0.08 -1.09 -0.55 8.24 6.46 1bweA10 VAL 51 HA -0.02 0.18 0.67 -0.75 4.13 4.21 1bweA10 VAL 51 HB -0.02 0.08 -0.03 -0.04 2.12 2.11 1bweA10 VAL 51 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.70 1bweA10 VAL 51 HG23 -0.06 -0.04 -0.34 -0.04 0.95 0.47 1bweA10 SER 52 H -0.10 0.37 0.06 -0.55 8.46 8.24 1bweA10 SER 52 HA -0.23 0.03 0.41 -0.75 4.49 3.95 1bweA10 SER 52 HB2 -0.04 0.15 0.10 -0.04 3.95 4.11 1bweA10 SER 52 HB3 -0.21 -0.02 0.14 -0.04 3.93 3.79 1bweA10 ALA 53 H -0.18 0.02 -0.03 -0.55 8.40 7.66 1bweA10 ALA 53 HA -0.06 0.19 0.58 -0.75 4.34 4.29 1bweA10 ALA 53 HB3 -0.16 0.01 -0.03 -0.04 1.41 1.19 1bweA10 ILE 54 H -0.34 -0.01 -0.09 -0.55 8.25 7.27 1bweA10 ILE 54 HA -0.16 0.25 0.56 -0.75 4.18 4.07 1bweA10 ILE 54 HB -0.25 -0.01 0.07 -0.04 1.89 1.66 1bweA10 ILE 54 HG12 -0.14 0.00 -0.15 -0.04 1.49 1.16 1bweA10 ILE 54 HG13 -0.17 -0.04 0.02 -0.04 1.21 0.98 1bweA10 ILE 54 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 1bweA10 ILE 54 HD13 -0.08 -0.01 -0.29 -0.04 0.88 0.46 1bweA10 TYR 55 H 0.03 0.65 0.29 -0.55 8.29 8.71 1bweA10 TYR 55 HA -0.18 0.12 0.65 -0.75 4.56 4.40 1bweA10 TYR 55 HB2 0.17 0.04 -0.07 -0.04 3.06 3.16 1bweA10 TYR 55 HB3 0.21 -0.05 0.00 -0.04 2.98 3.10 1bweA10 TYR 55 HD2 -0.14 -0.03 -0.08 -0.04 7.15 6.85 1bweA10 TYR 55 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.81 1bweA10 HIS 56 H 0.22 0.15 0.13 -0.55 8.41 8.37 1bweA10 HIS 56 HA 0.32 0.29 0.83 -0.75 4.63 5.32 1bweA10 HIS 56 HB2 0.15 0.02 0.15 -0.04 3.26 3.55 1bweA10 HIS 56 HB3 0.24 -0.14 0.06 -0.04 3.20 3.31 1bweA10 HIS 56 HD2 0.43 -0.12 -0.04 -0.04 6.97 7.20 1bweA10 HIS 56 HE1 0.09 -0.01 0.06 -0.04 7.75 7.84 1bweA10 GLU 57 H -0.15 0.49 0.24 -0.55 8.60 8.63 1bweA10 GLU 57 HA 0.17 0.06 0.39 -0.75 4.29 4.16 1bweA10 GLU 57 HB2 0.11 0.02 0.03 -0.04 2.09 2.21 1bweA10 GLU 57 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 1bweA10 GLU 57 HG2 -0.03 -0.16 0.18 -0.04 2.34 2.29 1bweA10 GLU 57 HG3 0.11 0.01 -0.00 -0.04 2.34 2.42 1bweA10 ASP 58 H 0.38 0.12 -0.17 -0.55 8.40 8.18 1bweA10 ASP 58 HA 0.16 0.08 0.35 -0.75 4.63 4.46 1bweA10 ASP 58 HB2 0.29 -0.03 0.01 -0.04 2.71 2.93 1bweA10 ASP 58 HB3 0.15 0.03 -0.01 -0.04 2.70 2.83 1bweA10 PHE 59 H 0.39 0.23 -0.57 -0.55 8.34 7.84 1bweA10 PHE 59 HA 0.05 0.03 0.21 -0.75 4.62 4.16 1bweA10 PHE 59 HB2 0.15 -0.09 0.07 -0.04 3.15 3.24 1bweA10 PHE 59 HB3 0.18 0.03 0.09 -0.04 3.06 3.32 1bweA10 PHE 59 HD2 -0.17 0.01 -0.14 -0.04 7.28 6.94 1bweA10 PHE 59 HE2 -0.26 0.01 -0.02 -0.04 7.38 7.07 1bweA10 PHE 59 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 1bweA10 VAL 60 H 0.32 0.39 -0.17 -0.55 8.24 8.23 1bweA10 VAL 60 HA 0.23 -0.00 0.32 -0.75 4.13 3.92 1bweA10 VAL 60 HB 0.24 0.14 0.00 -0.04 2.12 2.46 1bweA10 VAL 60 HG13 0.39 -0.02 -0.30 -0.04 0.97 1.01 1bweA10 VAL 60 HG23 0.34 0.02 -0.15 -0.04 0.95 1.11 1bweA10 PRO 61 HA -0.10 0.14 0.40 -0.51 4.44 4.37 1bweA10 PRO 61 HB2 -0.29 -0.15 0.07 -0.04 2.28 1.87 1bweA10 PRO 61 HB3 -0.22 0.03 0.15 -0.04 2.02 1.93 1bweA10 PRO 61 HG2 -0.36 0.02 0.10 -0.04 2.03 1.75 1bweA10 PRO 61 HG3 -0.25 0.12 0.14 -0.04 2.03 2.00 1bweA10 PRO 61 HD2 0.24 0.01 0.20 -0.04 3.68 4.08 1bweA10 PRO 61 HD3 -0.06 0.24 0.23 -0.04 3.65 4.01 1bweA10 GLU 62 H -0.04 0.22 0.19 -0.55 8.60 8.42 1bweA10 GLU 62 HA 0.05 0.11 0.43 -0.75 4.29 4.12 1bweA10 GLU 62 HB2 -0.04 -0.03 0.20 -0.04 2.09 2.18 1bweA10 GLU 62 HB3 -0.01 0.05 0.05 -0.04 1.99 2.03 1bweA10 GLU 62 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1bweA10 GLU 62 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1bweA10 GLU 63 H -0.08 0.10 -0.18 -0.55 8.60 7.90 1bweA10 GLU 63 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1bweA10 GLU 63 HB2 -0.43 0.00 0.03 -0.04 2.09 1.65 1bweA10 GLU 63 HB3 -0.11 0.04 0.05 -0.04 1.99 1.93 1bweA10 GLU 63 HG2 -0.17 0.05 0.04 -0.04 2.34 2.23 1bweA10 GLU 63 HG3 -0.09 0.00 0.06 -0.04 2.34 2.28 1bweA10 TRP 64 H 0.18 0.40 -0.35 -0.55 7.97 7.65 1bweA10 TRP 64 HA 0.29 0.06 0.67 -0.75 4.62 4.88 1bweA10 TRP 64 HB2 0.12 0.16 0.05 -0.04 3.23 3.53 1bweA10 TRP 64 HB3 0.25 -0.06 0.13 -0.04 3.23 3.52 1bweA10 TRP 64 HD1 0.25 0.10 -0.22 -0.04 7.22 7.31 1bweA10 TRP 64 HE1 0.15 0.04 -0.01 -0.04 10.20 10.34 1bweA10 TRP 64 HE3 0.06 0.05 0.04 -0.04 7.59 7.69 1bweA10 TRP 64 HZ2 0.06 0.03 0.01 -0.04 7.44 7.49 1bweA10 TRP 64 HZ3 0.09 0.08 0.02 -0.04 7.13 7.27 1bweA10 TRP 64 HH2 0.05 0.05 0.01 -0.04 7.19 7.26 1bweA10 LYS 65 H 0.20 0.34 -0.17 -0.55 8.42 8.24 1bweA10 LYS 65 HA 0.20 0.07 0.44 -0.75 4.32 4.29 1bweA10 LYS 65 HB2 0.10 0.18 0.17 -0.04 1.87 2.28 1bweA10 LYS 65 HB3 0.10 -0.05 0.04 -0.04 1.79 1.84 1bweA10 LYS 65 HG2 0.11 0.10 -0.43 -0.04 1.46 1.19 1bweA10 LYS 65 HG3 0.07 -0.08 0.00 -0.04 1.46 1.41 1bweA10 LYS 65 HD2 0.11 -0.16 0.01 -0.04 1.69 1.62 1bweA10 LYS 65 HD3 0.15 0.13 -0.04 -0.04 1.68 1.88 1bweA10 LYS 65 HE2 0.07 -0.15 -0.00 -0.04 2.99 2.87 1bweA10 LYS 65 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 1bweA10 SER 66 H 0.17 0.25 -0.48 -0.55 8.46 7.85 1bweA10 SER 66 HA 0.04 0.04 0.45 -0.75 4.49 4.26 1bweA10 SER 66 HB2 -0.09 -0.01 0.04 -0.04 3.95 3.84 1bweA10 SER 66 HB3 0.03 0.06 0.13 -0.04 3.93 4.10 1bweA10 TYR 67 H 0.28 0.42 -0.24 -0.55 8.29 8.20 1bweA10 TYR 67 HA 0.17 0.01 0.47 -0.75 4.56 4.45 1bweA10 TYR 67 HB2 0.11 0.18 0.15 -0.04 3.06 3.46 1bweA10 TYR 67 HB3 0.14 0.04 0.10 -0.04 2.98 3.22 1bweA10 TYR 67 HD2 0.13 0.06 0.13 -0.04 7.15 7.43 1bweA10 TYR 67 HE2 -0.21 0.04 0.03 -0.04 6.85 6.68 1bweA10 ILE 68 H 0.24 0.30 -0.29 -0.55 8.25 7.96 1bweA10 ILE 68 HA 0.20 0.00 0.43 -0.75 4.18 4.06 1bweA10 ILE 68 HB 0.16 0.16 0.21 -0.04 1.89 2.38 1bweA10 ILE 68 HG12 0.17 0.24 0.09 -0.04 1.49 1.95 1bweA10 ILE 68 HG13 0.16 -0.10 0.06 -0.04 1.21 1.28 1bweA10 ILE 68 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 1bweA10 ILE 68 HD13 0.24 -0.00 -0.09 -0.04 0.88 0.98 1bweA10 GLN 69 H 0.11 0.47 -0.16 -0.55 8.47 8.34 1bweA10 GLN 69 HA 0.05 0.03 0.60 -0.75 4.36 4.30 1bweA10 GLN 69 HB2 0.04 0.01 0.13 -0.04 2.15 2.30 1bweA10 GLN 69 HB3 0.02 0.15 0.20 -0.04 2.02 2.34 1bweA10 GLN 69 HG2 0.01 -0.03 0.08 -0.04 2.40 2.41 1bweA10 GLN 69 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1bweA10 GLN 69 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.87 1bweA10 GLN 69 HE22 -0.07 0.02 -0.07 -0.04 7.69 7.53 1bweA10 LYS 70 H 0.08 0.50 -0.08 -0.55 8.42 8.37 1bweA10 LYS 70 HA -0.10 0.01 0.26 -0.75 4.32 3.73 1bweA10 LYS 70 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1bweA10 LYS 70 HB3 0.22 0.07 0.19 -0.04 1.79 2.24 1bweA10 LYS 70 HG2 0.10 -0.00 -0.04 -0.04 1.46 1.48 1bweA10 LYS 70 HG3 -0.10 0.00 -0.21 -0.04 1.46 1.11 1bweA10 LYS 70 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 1bweA10 LYS 70 HD3 -0.35 0.00 -0.04 -0.04 1.68 1.25 1bweA10 LYS 70 HE2 -0.29 -0.01 -0.01 -0.04 2.99 2.64 1bweA10 LYS 70 HE3 -0.45 0.01 -0.04 -0.04 2.99 2.46 1bweA10 ASN 71 H 0.28 0.81 0.03 -0.55 8.53 9.10 1bweA10 ASN 71 HA 0.40 -0.05 0.45 -0.75 4.76 4.81 1bweA10 ASN 71 HB2 0.35 0.08 0.17 -0.04 2.88 3.44 1bweA10 ASN 71 HB3 0.22 0.20 0.15 -0.04 2.79 3.32 1bweA10 ASN 71 HD21 0.50 -0.06 0.19 -0.04 7.03 7.62 1bweA10 ASN 71 HD22 0.32 0.39 0.30 -0.04 7.74 8.71 1bweA10 ARG 72 H 0.11 0.38 -0.45 -0.55 8.46 7.95 1bweA10 ARG 72 HA 0.15 -0.03 0.56 -0.75 4.34 4.27 1bweA10 ARG 72 HB2 0.07 0.25 0.30 -0.04 1.90 2.49 1bweA10 ARG 72 HB3 0.03 0.01 0.19 -0.04 1.80 1.99 1bweA10 ARG 72 HG2 0.05 -0.03 0.05 -0.04 1.67 1.69 1bweA10 ARG 72 HG3 0.09 -0.08 0.10 -0.04 1.67 1.73 1bweA10 ARG 72 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1bweA10 ARG 72 HD3 0.07 -0.05 0.02 -0.04 3.22 3.21 1bweA10 ASP 73 H -0.03 0.62 0.10 -0.55 8.40 8.54 1bweA10 ASP 73 HA -0.08 0.08 0.22 -0.75 4.63 4.09 1bweA10 ASP 73 HB2 -0.09 -0.06 0.09 -0.04 2.71 2.61 1bweA10 ASP 73 HB3 -0.18 0.06 0.14 -0.04 2.70 2.68 1bweA10 PHE 74 H -0.24 0.54 -0.31 -0.55 8.34 7.77 1bweA10 PHE 74 HA -0.48 -0.04 0.46 -0.75 4.62 3.80 1bweA10 PHE 74 HB2 -1.00 0.15 0.08 -0.04 3.15 2.34 1bweA10 PHE 74 HB3 -2.24 -0.06 -0.11 -0.04 3.06 0.60 1bweA10 PHE 74 HD2 -0.70 0.00 -0.11 -0.04 7.28 6.43 1bweA10 PHE 74 HE2 -0.69 -0.04 -0.02 -0.04 7.38 6.59 1bweA10 PHE 74 HZ -0.27 -0.09 -0.01 -0.04 7.32 6.91 1bweA10 PHE 75 H -0.34 0.40 -0.11 -0.55 8.34 7.74 1bweA10 PHE 75 HA -0.02 0.10 0.71 -0.75 4.62 4.66 1bweA10 PHE 75 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1bweA10 PHE 75 HB3 -0.06 -0.07 0.05 -0.04 3.06 2.95 1bweA10 PHE 75 HD2 -0.08 0.07 0.02 -0.04 7.28 7.24 1bweA10 PHE 75 HE2 -0.14 0.03 -0.18 -0.04 7.38 7.06 1bweA10 PHE 75 HZ -0.02 -0.09 -0.26 -0.04 7.32 6.90 1bweA10 LYS 76 H 0.03 0.58 0.18 -0.55 8.42 8.66 1bweA10 LYS 76 HA 0.05 -0.02 0.66 -0.75 4.32 4.26 1bweA10 LYS 76 HB2 0.02 0.06 -0.20 -0.04 1.87 1.72 1bweA10 LYS 76 HB3 0.02 -0.05 -0.16 -0.04 1.79 1.55 1bweA10 LYS 76 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 1bweA10 LYS 76 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 1bweA10 LYS 76 HD2 0.16 0.23 0.17 -0.04 1.69 2.21 1bweA10 LYS 76 HD3 0.10 -0.06 0.06 -0.04 1.68 1.75 1bweA10 LYS 76 HE2 0.07 0.00 -0.04 -0.04 2.99 2.99 1bweA10 LYS 76 HE3 0.13 0.06 -0.39 -0.04 2.99 2.75 1bweA10 LYS 77 H 0.01 0.04 0.05 -0.55 8.42 7.96 1bweA10 LYS 77 HA -0.03 0.15 0.38 -0.75 4.32 4.06 1bweA10 LYS 77 HB2 -0.01 0.01 -0.10 -0.04 1.87 1.73 1bweA10 LYS 77 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 1bweA10 LYS 77 HG2 -0.06 0.28 -0.54 -0.04 1.46 1.10 1bweA10 LYS 77 HG3 -0.04 -0.05 -0.13 -0.04 1.46 1.20 1bweA10 LYS 77 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 1bweA10 LYS 77 HD3 -0.05 -0.10 0.04 -0.04 1.68 1.53 1bweA10 LYS 77 HE2 -0.14 0.11 -0.00 -0.04 2.99 2.91 1bweA10 LYS 77 HE3 -0.11 -0.15 0.01 -0.04 2.99 2.70