============================================================================= 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 -7.824 -1.719 4.271 -99.200 -91.000 HIS 26 0.900 0.656 8.702 -3.870 -99.200 -91.000 TYR 32 0.840 2.089 2.546 -9.136 -99.200 -91.000 TYR 33 0.840 6.742 3.059 -1.559 -99.200 -91.000 TYR 55 0.840 -1.671 -8.213 5.406 -99.200 -91.000 HIS 56 0.900 -6.312 0.026 9.849 -99.200 -91.000 PHE 59 1.000 -6.043 -5.723 10.948 -99.200 -91.000 TRP 64 1.040 7.782 -6.521 7.095 -99.200 -91.000 TRP6 64 1.020 6.474 -8.350 6.260 -99.200 -91.000 TYR 67 0.840 8.262 -1.846 3.883 -99.200 -91.000 PHE 74 1.000 7.908 7.196 -0.414 -99.200 -91.000 PHE 75 1.000 2.945 9.301 -0.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bweA1 ALA 1 HA -0.22 -0.14 0.22 -0.75 4.34 3.45 1bweA1 ALA 1 HB3 -0.10 0.01 0.09 -0.04 1.41 1.38 1bweA1 TYR 2 H -0.17 0.06 0.10 -0.55 8.29 7.73 1bweA1 TYR 2 HA -0.12 0.17 0.75 -0.75 4.56 4.62 1bweA1 TYR 2 HB2 -0.01 -0.11 -0.13 -0.04 3.06 2.77 1bweA1 TYR 2 HB3 0.01 0.08 -0.45 -0.04 2.98 2.58 1bweA1 TYR 2 HD2 0.05 -0.05 -0.18 -0.04 7.15 6.93 1bweA1 TYR 2 HE2 0.03 0.06 -0.15 -0.04 6.85 6.74 1bweA1 VAL 3 H 0.11 0.87 0.22 -0.55 8.24 8.88 1bweA1 VAL 3 HA 0.06 0.05 0.80 -0.75 4.13 4.28 1bweA1 VAL 3 HB 0.08 0.03 0.01 -0.04 2.12 2.20 1bweA1 VAL 3 HG13 0.12 0.06 0.02 -0.04 0.97 1.14 1bweA1 VAL 3 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 1bweA1 ILE 4 H -0.01 0.06 0.17 -0.55 8.25 7.93 1bweA1 ILE 4 HA -0.20 0.04 0.46 -0.75 4.18 3.73 1bweA1 ILE 4 HB -0.27 -0.00 0.06 -0.04 1.89 1.64 1bweA1 ILE 4 HG12 -0.17 0.03 0.03 -0.04 1.49 1.34 1bweA1 ILE 4 HG13 0.03 -0.03 0.12 -0.04 1.21 1.29 1bweA1 ILE 4 HG23 -0.11 0.03 0.11 -0.04 0.93 0.92 1bweA1 ILE 4 HD13 -0.20 0.00 -0.29 -0.04 0.88 0.35 1bweA1 THR 5 H -0.42 0.21 0.18 -0.55 8.28 7.71 1bweA1 THR 5 HA -0.99 0.10 0.45 -0.75 4.39 3.19 1bweA1 THR 5 HB -1.03 -0.07 0.14 -0.04 4.32 3.32 1bweA1 THR 5 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 1bweA1 GLU 6 H -1.47 0.17 0.13 -0.55 8.60 6.87 1bweA1 GLU 6 HA -0.49 0.03 0.40 -0.75 4.29 3.48 1bweA1 GLU 6 HB2 -1.73 -0.02 0.16 -0.04 2.09 0.46 1bweA1 GLU 6 HB3 -1.19 0.09 0.07 -0.04 1.99 0.92 1bweA1 GLU 6 HG2 0.11 0.05 -0.01 -0.04 2.34 2.44 1bweA1 GLU 6 HG3 -0.10 0.00 0.04 -0.04 2.34 2.25 1bweA1 PRO 7 HA -0.13 0.10 0.23 -0.51 4.44 4.14 1bweA1 PRO 7 HB2 -0.15 0.00 -0.09 -0.04 2.28 2.00 1bweA1 PRO 7 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 1bweA1 PRO 7 HG2 -0.02 0.10 0.00 -0.04 2.03 2.07 1bweA1 PRO 7 HG3 0.01 0.02 0.02 -0.04 2.03 2.05 1bweA1 PRO 7 HD2 -0.49 0.13 -0.17 -0.04 3.68 3.11 1bweA1 PRO 7 HD3 -1.13 0.01 -0.08 -0.04 3.65 2.42 1bweA1 CYS 8 H -0.34 0.61 -0.22 -0.55 8.50 8.00 1bweA1 CYS 8 HA -0.16 0.03 0.44 -0.75 4.58 4.14 1bweA1 CYS 8 HB2 -0.24 -0.10 0.07 -0.04 2.97 2.67 1bweA1 CYS 8 HB3 -0.32 0.13 0.01 -0.04 2.97 2.75 1bweA1 ILE 9 H -0.21 0.55 -0.26 -0.55 8.25 7.78 1bweA1 ILE 9 HA -0.11 -0.06 0.30 -0.75 4.18 3.56 1bweA1 ILE 9 HB -0.09 0.17 0.20 -0.04 1.89 2.13 1bweA1 ILE 9 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 1bweA1 ILE 9 HG13 -0.14 -0.07 -0.15 -0.04 1.21 0.80 1bweA1 ILE 9 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.85 1bweA1 ILE 9 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 1bweA1 GLY 10 H -0.07 0.37 0.37 -0.55 8.43 8.55 1bweA1 GLY 10 HA2 -0.03 0.15 0.69 -0.51 4.01 4.31 1bweA1 GLY 10 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 1bweA1 THR 11 H -0.01 0.11 -0.07 -0.55 8.28 7.76 1bweA1 THR 11 HA 0.00 -0.01 0.38 -0.75 4.39 4.02 1bweA1 THR 11 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1bweA1 THR 11 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 1bweA1 LYS 12 H 0.00 0.55 0.19 -0.55 8.42 8.60 1bweA1 LYS 12 HA 0.05 -0.01 0.20 -0.75 4.32 3.81 1bweA1 LYS 12 HB2 0.03 0.15 0.12 -0.04 1.87 2.12 1bweA1 LYS 12 HB3 0.06 -0.04 0.11 -0.04 1.79 1.89 1bweA1 LYS 12 HG2 0.03 0.19 -0.02 -0.04 1.46 1.62 1bweA1 LYS 12 HG3 0.02 -0.12 -0.30 -0.04 1.46 1.02 1bweA1 LYS 12 HD2 0.02 -0.06 -0.08 -0.04 1.69 1.54 1bweA1 LYS 12 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1bweA1 LYS 12 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1bweA1 LYS 12 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1bweA1 CYS 13 H 0.00 -0.02 -0.03 -0.55 8.50 7.90 1bweA1 CYS 13 HA -0.03 0.14 0.56 -0.75 4.58 4.51 1bweA1 CYS 13 HB2 -0.04 0.19 0.15 -0.04 2.97 3.22 1bweA1 CYS 13 HB3 -0.04 -0.08 0.15 -0.04 2.97 2.96 1bweA1 ALA 14 H -0.10 0.17 0.11 -0.55 8.40 8.02 1bweA1 ALA 14 HA -0.61 0.04 0.58 -0.75 4.34 3.60 1bweA1 ALA 14 HB3 -0.21 0.06 -0.04 -0.04 1.41 1.19 1bweA1 SER 15 H -0.16 0.09 0.07 -0.55 8.46 7.90 1bweA1 SER 15 HA -0.13 0.24 0.69 -0.75 4.49 4.54 1bweA1 SER 15 HB2 -0.09 -0.05 0.04 -0.04 3.95 3.81 1bweA1 SER 15 HB3 -0.08 0.12 0.03 -0.04 3.93 3.97 1bweA1 CYS 16 H -0.18 0.01 -0.05 -0.55 8.50 7.74 1bweA1 CYS 16 HA -0.09 0.11 0.33 -0.75 4.58 4.17 1bweA1 CYS 16 HB2 -0.07 -0.05 0.01 -0.04 2.97 2.82 1bweA1 CYS 16 HB3 -0.08 0.05 0.04 -0.04 2.97 2.93 1bweA1 VAL 17 H -0.31 0.06 -0.68 -0.55 8.24 6.76 1bweA1 VAL 17 HA -0.14 -0.01 0.40 -0.75 4.13 3.62 1bweA1 VAL 17 HB -0.72 -0.07 -0.05 -0.04 2.12 1.24 1bweA1 VAL 17 HG13 -0.23 0.05 -0.12 -0.04 0.97 0.63 1bweA1 VAL 17 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1bweA1 GLU 18 H -0.07 0.15 0.11 -0.55 8.60 8.24 1bweA1 GLU 18 HA -0.05 0.06 0.36 -0.75 4.29 3.91 1bweA1 GLU 18 HB2 -0.06 -0.04 -0.29 -0.04 2.09 1.66 1bweA1 GLU 18 HB3 -0.06 0.18 -0.02 -0.04 1.99 2.05 1bweA1 GLU 18 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1bweA1 GLU 18 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1bweA1 VAL 19 H -0.07 0.61 -0.52 -0.55 8.24 7.71 1bweA1 VAL 19 HA -0.03 0.11 0.35 -0.75 4.13 3.80 1bweA1 VAL 19 HB -0.05 0.11 0.05 -0.04 2.12 2.19 1bweA1 VAL 19 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 1bweA1 VAL 19 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1bweA1 CYS 20 H -0.05 0.07 -0.33 -0.55 8.50 7.64 1bweA1 CYS 20 HA -0.03 0.04 0.35 -0.75 4.58 4.19 1bweA1 CYS 20 HB2 -0.05 0.10 0.05 -0.04 2.97 3.03 1bweA1 CYS 20 HB3 -0.06 -0.05 0.09 -0.04 2.97 2.90 1bweA1 PRO 21 HA -0.02 0.14 0.33 -0.51 4.44 4.38 1bweA1 PRO 21 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.19 1bweA1 PRO 21 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 1bweA1 PRO 21 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.00 1bweA1 PRO 21 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1bweA1 PRO 21 HD2 -0.03 -0.05 0.19 -0.04 3.68 3.75 1bweA1 PRO 21 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 1bweA1 VAL 22 H -0.03 -0.08 -0.46 -0.55 8.24 7.11 1bweA1 VAL 22 HA -0.02 0.25 0.72 -0.75 4.13 4.33 1bweA1 VAL 22 HB -0.02 0.05 0.11 -0.04 2.12 2.23 1bweA1 VAL 22 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 1bweA1 VAL 22 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 1bweA1 ASP 23 H -0.04 0.58 -0.20 -0.55 8.40 8.19 1bweA1 ASP 23 HA -0.07 -0.10 0.28 -0.75 4.63 3.98 1bweA1 ASP 23 HB2 -0.04 0.13 0.02 -0.04 2.71 2.78 1bweA1 ASP 23 HB3 -0.04 0.11 0.03 -0.04 2.70 2.76 1bweA1 CYS 24 H -0.09 -0.04 -0.35 -0.55 8.50 7.47 1bweA1 CYS 24 HA -0.15 0.25 0.55 -0.75 4.58 4.48 1bweA1 CYS 24 HB2 -0.03 -0.03 0.17 -0.04 2.97 3.04 1bweA1 CYS 24 HB3 -0.04 0.17 -0.09 -0.04 2.97 2.97 1bweA1 ILE 25 H -0.40 0.42 -0.60 -0.55 8.25 7.13 1bweA1 ILE 25 HA -0.23 0.25 0.62 -0.75 4.18 4.06 1bweA1 ILE 25 HB 0.12 -0.03 -0.27 -0.04 1.89 1.67 1bweA1 ILE 25 HG12 -0.02 0.09 -0.07 -0.04 1.49 1.45 1bweA1 ILE 25 HG13 -0.06 -0.04 -0.42 -0.04 1.21 0.65 1bweA1 ILE 25 HG23 -0.05 -0.02 -0.30 -0.04 0.93 0.53 1bweA1 ILE 25 HD13 -0.09 -0.06 -0.12 -0.04 0.88 0.56 1bweA1 HIS 26 H -0.12 0.64 0.17 -0.55 8.41 8.56 1bweA1 HIS 26 HA -0.15 0.17 0.82 -0.75 4.63 4.71 1bweA1 HIS 26 HB2 0.04 0.01 0.03 -0.04 3.26 3.30 1bweA1 HIS 26 HB3 0.02 0.09 -0.15 -0.04 3.20 3.11 1bweA1 HIS 26 HD2 -0.13 0.01 -0.04 -0.04 6.97 6.77 1bweA1 HIS 26 HE1 -0.48 -0.05 -0.06 -0.04 7.75 7.12 1bweA1 GLU 27 H -0.19 0.21 0.14 -0.55 8.60 8.21 1bweA1 GLU 27 HA -0.27 0.24 0.79 -0.75 4.29 4.30 1bweA1 GLU 27 HB2 -0.17 0.02 0.09 -0.04 2.09 1.99 1bweA1 GLU 27 HB3 -0.13 0.02 -0.16 -0.04 1.99 1.69 1bweA1 GLU 27 HG2 -0.63 0.05 -0.17 -0.04 2.34 1.55 1bweA1 GLU 27 HG3 -1.20 -0.08 -0.09 -0.04 2.34 0.93 1bweA1 GLY 28 H 0.18 0.17 0.21 -0.55 8.43 8.44 1bweA1 GLY 28 HA2 0.04 0.21 0.74 -0.51 4.01 4.49 1bweA1 GLY 28 HA3 0.17 -0.04 0.34 -0.51 4.01 3.97 1bweA1 GLU 29 H 0.19 -0.08 0.04 -0.55 8.60 8.21 1bweA1 GLU 29 HA 0.04 0.14 0.22 -0.75 4.29 3.93 1bweA1 GLU 29 HB2 0.08 0.17 -0.02 -0.04 2.09 2.28 1bweA1 GLU 29 HB3 0.08 -0.08 0.07 -0.04 1.99 2.03 1bweA1 GLU 29 HG2 0.04 0.08 0.09 -0.04 2.34 2.51 1bweA1 GLU 29 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 1bweA1 ASP 30 H 0.14 0.14 0.15 -0.55 8.40 8.28 1bweA1 ASP 30 HA 0.03 0.10 0.22 -0.75 4.63 4.24 1bweA1 ASP 30 HB2 0.04 -0.00 0.06 -0.04 2.71 2.76 1bweA1 ASP 30 HB3 0.09 0.06 0.11 -0.04 2.70 2.92 1bweA1 GLN 31 H -0.03 0.05 -0.10 -0.55 8.47 7.84 1bweA1 GLN 31 HA -0.04 0.14 0.72 -0.75 4.36 4.43 1bweA1 GLN 31 HB2 -0.25 0.04 -0.09 -0.04 2.15 1.81 1bweA1 GLN 31 HB3 -0.19 0.01 -0.44 -0.04 2.02 1.36 1bweA1 GLN 31 HG2 -0.70 -0.14 -0.17 -0.04 2.40 1.36 1bweA1 GLN 31 HG3 -1.15 0.04 -0.71 -0.04 2.39 0.53 1bweA1 GLN 31 HE21 -0.11 -0.04 -0.16 -0.04 6.97 6.61 1bweA1 GLN 31 HE22 -0.22 0.01 -0.19 -0.04 7.69 7.24 1bweA1 TYR 32 H 0.01 0.17 0.05 -0.55 8.29 7.97 1bweA1 TYR 32 HA -0.09 0.27 0.58 -0.75 4.56 4.58 1bweA1 TYR 32 HB2 -0.12 -0.05 0.03 -0.04 3.06 2.88 1bweA1 TYR 32 HB3 -0.12 -0.05 -0.19 -0.04 2.98 2.58 1bweA1 TYR 32 HD2 -0.10 0.01 -0.31 -0.04 7.15 6.71 1bweA1 TYR 32 HE2 -0.05 0.08 -0.12 -0.04 6.85 6.72 1bweA1 TYR 33 H 0.01 0.90 0.28 -0.55 8.29 8.93 1bweA1 TYR 33 HA 0.03 -0.00 0.51 -0.75 4.56 4.34 1bweA1 TYR 33 HB2 -0.06 0.16 0.17 -0.04 3.06 3.28 1bweA1 TYR 33 HB3 0.12 0.09 -0.08 -0.04 2.98 3.07 1bweA1 TYR 33 HD2 -0.05 0.10 0.02 -0.04 7.15 7.17 1bweA1 TYR 33 HE2 0.18 -0.14 -0.01 -0.04 6.85 6.83 1bweA1 ILE 34 H 0.12 0.05 0.21 -0.55 8.25 8.07 1bweA1 ILE 34 HA -0.00 0.26 0.77 -0.75 4.18 4.44 1bweA1 ILE 34 HB 0.06 -0.12 0.19 -0.04 1.89 1.99 1bweA1 ILE 34 HG12 -0.01 0.01 -0.10 -0.04 1.49 1.35 1bweA1 ILE 34 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.05 1bweA1 ILE 34 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 1bweA1 ILE 34 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1bweA1 ASP 35 H -0.02 0.63 0.30 -0.55 8.40 8.77 1bweA1 ASP 35 HA 0.31 0.30 0.73 -0.75 4.63 5.21 1bweA1 ASP 35 HB2 -0.43 0.10 0.12 -0.04 2.71 2.46 1bweA1 ASP 35 HB3 -0.04 -0.15 0.22 -0.04 2.70 2.69 1bweA1 PRO 36 HA 0.00 0.06 0.37 -0.51 4.44 4.36 1bweA1 PRO 36 HB2 0.00 0.06 -0.09 -0.04 2.28 2.21 1bweA1 PRO 36 HB3 0.01 0.02 -0.07 -0.04 2.02 1.94 1bweA1 PRO 36 HG2 0.08 0.01 0.02 -0.04 2.03 2.10 1bweA1 PRO 36 HG3 0.09 0.05 0.01 -0.04 2.03 2.15 1bweA1 PRO 36 HD2 0.21 0.21 0.03 -0.04 3.68 4.09 1bweA1 PRO 36 HD3 0.16 0.25 0.16 -0.04 3.65 4.17 1bweA1 ASP 37 H 0.08 0.09 -0.31 -0.55 8.40 7.71 1bweA1 ASP 37 HA 0.02 0.15 0.37 -0.75 4.63 4.42 1bweA1 ASP 37 HB2 0.07 0.02 0.01 -0.04 2.71 2.76 1bweA1 ASP 37 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 1bweA1 VAL 38 H 0.02 0.01 -0.32 -0.55 8.24 7.40 1bweA1 VAL 38 HA -0.00 0.18 0.76 -0.75 4.13 4.31 1bweA1 VAL 38 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1bweA1 VAL 38 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1bweA1 VAL 38 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1bweA1 CYS 39 H -0.02 0.48 -0.02 -0.55 8.50 8.39 1bweA1 CYS 39 HA -0.05 -0.13 0.41 -0.75 4.58 4.06 1bweA1 CYS 39 HB2 -0.04 0.04 0.09 -0.04 2.97 3.02 1bweA1 CYS 39 HB3 -0.06 0.14 0.22 -0.04 2.97 3.23 1bweA1 ILE 40 H -0.06 0.04 0.15 -0.55 8.25 7.83 1bweA1 ILE 40 HA -0.05 0.24 0.51 -0.75 4.18 4.12 1bweA1 ILE 40 HB -0.03 0.03 0.17 -0.04 1.89 2.02 1bweA1 ILE 40 HG12 -0.04 -0.09 0.04 -0.04 1.49 1.35 1bweA1 ILE 40 HG13 -0.05 -0.02 -0.23 -0.04 1.21 0.87 1bweA1 ILE 40 HG23 -0.03 0.04 0.00 -0.04 0.93 0.90 1bweA1 ILE 40 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1bweA1 ASP 41 H -0.16 0.06 -0.69 -0.55 8.40 7.06 1bweA1 ASP 41 HA -0.53 -0.13 0.31 -0.75 4.63 3.52 1bweA1 ASP 41 HB2 -0.16 0.17 -0.07 -0.04 2.71 2.61 1bweA1 ASP 41 HB3 -0.12 0.08 0.14 -0.04 2.70 2.75 1bweA1 CYS 42 H -0.24 0.12 0.11 -0.55 8.50 7.95 1bweA1 CYS 42 HA 0.01 0.24 0.78 -0.75 4.58 4.86 1bweA1 CYS 42 HB2 -0.00 0.08 0.03 -0.04 2.97 3.03 1bweA1 CYS 42 HB3 -0.04 0.10 -0.39 -0.04 2.97 2.60 1bweA1 GLY 43 H 0.06 0.26 0.07 -0.55 8.43 8.28 1bweA1 GLY 43 HA2 0.18 0.07 0.30 -0.51 4.01 4.05 1bweA1 GLY 43 HA3 0.08 0.10 0.37 -0.51 4.01 4.05 1bweA1 ALA 44 H 0.09 0.35 -0.30 -0.55 8.40 7.99 1bweA1 ALA 44 HA 0.02 0.28 0.80 -0.75 4.34 4.68 1bweA1 ALA 44 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 1bweA1 CYS 45 H 0.03 0.15 0.08 -0.55 8.50 8.22 1bweA1 CYS 45 HA -0.02 0.13 0.26 -0.75 4.58 4.20 1bweA1 CYS 45 HB2 -0.02 0.01 0.05 -0.04 2.97 2.97 1bweA1 CYS 45 HB3 -0.01 0.08 0.11 -0.04 2.97 3.11 1bweA1 GLU 46 H 0.06 0.12 -0.14 -0.55 8.60 8.10 1bweA1 GLU 46 HA -0.04 -0.07 0.45 -0.75 4.29 3.88 1bweA1 GLU 46 HB2 -0.07 0.10 0.12 -0.04 2.09 2.20 1bweA1 GLU 46 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1bweA1 GLU 46 HG2 -0.08 0.09 -0.05 -0.04 2.34 2.26 1bweA1 GLU 46 HG3 -0.01 0.08 -0.26 -0.04 2.34 2.12 1bweA1 ALA 47 H 0.01 0.12 -0.39 -0.55 8.40 7.60 1bweA1 ALA 47 HA 0.00 0.05 0.37 -0.75 4.34 4.00 1bweA1 ALA 47 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1bweA1 VAL 48 H -0.01 0.34 -0.32 -0.55 8.24 7.69 1bweA1 VAL 48 HA -0.03 0.08 0.51 -0.75 4.13 3.95 1bweA1 VAL 48 HB -0.03 -0.04 -0.00 -0.04 2.12 2.00 1bweA1 VAL 48 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.62 1bweA1 VAL 48 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.80 1bweA1 CYS 49 H -0.04 0.49 -0.04 -0.55 8.50 8.37 1bweA1 CYS 49 HA -0.06 0.01 0.42 -0.75 4.58 4.19 1bweA1 CYS 49 HB2 -0.07 0.02 0.12 -0.04 2.97 3.00 1bweA1 CYS 49 HB3 -0.07 -0.07 0.26 -0.04 2.97 3.05 1bweA1 PRO 50 HA -0.02 0.17 0.12 -0.51 4.44 4.20 1bweA1 PRO 50 HB2 -0.02 0.01 0.18 -0.04 2.28 2.41 1bweA1 PRO 50 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 1bweA1 PRO 50 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 1bweA1 PRO 50 HG3 -0.04 0.01 0.10 -0.04 2.03 2.06 1bweA1 PRO 50 HD2 -0.06 -0.05 0.18 -0.04 3.68 3.71 1bweA1 PRO 50 HD3 -0.05 0.29 0.34 -0.04 3.65 4.19 1bweA1 VAL 51 H -0.04 0.05 -0.91 -0.55 8.24 6.79 1bweA1 VAL 51 HA -0.01 0.20 0.76 -0.75 4.13 4.32 1bweA1 VAL 51 HB -0.04 0.06 -0.06 -0.04 2.12 2.03 1bweA1 VAL 51 HG13 -0.06 0.02 -0.25 -0.04 0.97 0.64 1bweA1 VAL 51 HG23 -0.11 -0.03 -0.42 -0.04 0.95 0.36 1bweA1 SER 52 H -0.04 0.22 0.06 -0.55 8.46 8.16 1bweA1 SER 52 HA -0.01 0.02 0.39 -0.75 4.49 4.15 1bweA1 SER 52 HB2 0.04 0.05 -0.08 -0.04 3.95 3.92 1bweA1 SER 52 HB3 0.08 0.17 0.29 -0.04 3.93 4.43 1bweA1 ALA 53 H -0.17 -0.11 0.11 -0.55 8.40 7.69 1bweA1 ALA 53 HA -1.00 0.22 0.59 -0.75 4.34 3.39 1bweA1 ALA 53 HB3 -0.30 0.01 -0.12 -0.04 1.41 0.96 1bweA1 ILE 54 H -0.22 -0.07 0.07 -0.55 8.25 7.48 1bweA1 ILE 54 HA -0.17 0.28 0.51 -0.75 4.18 4.04 1bweA1 ILE 54 HB -0.06 -0.07 0.13 -0.04 1.89 1.84 1bweA1 ILE 54 HG12 -0.10 0.02 -0.12 -0.04 1.49 1.25 1bweA1 ILE 54 HG13 -0.13 -0.07 -0.02 -0.04 1.21 0.94 1bweA1 ILE 54 HG23 0.07 -0.01 -0.29 -0.04 0.93 0.65 1bweA1 ILE 54 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 1bweA1 TYR 55 H -0.06 0.61 0.22 -0.55 8.29 8.50 1bweA1 TYR 55 HA -0.12 0.10 0.63 -0.75 4.56 4.42 1bweA1 TYR 55 HB2 0.13 0.08 -0.04 -0.04 3.06 3.19 1bweA1 TYR 55 HB3 0.23 -0.05 -0.03 -0.04 2.98 3.08 1bweA1 TYR 55 HD2 0.10 0.01 -0.28 -0.04 7.15 6.94 1bweA1 TYR 55 HE2 0.11 -0.01 -0.20 -0.04 6.85 6.71 1bweA1 HIS 56 H -0.08 0.12 0.12 -0.55 8.41 8.04 1bweA1 HIS 56 HA 0.15 0.28 0.67 -0.75 4.63 4.98 1bweA1 HIS 56 HB2 -0.78 0.03 0.13 -0.04 3.26 2.60 1bweA1 HIS 56 HB3 -0.69 -0.15 0.06 -0.04 3.20 2.39 1bweA1 HIS 56 HD2 0.11 -0.12 -0.15 -0.04 6.97 6.77 1bweA1 HIS 56 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.73 1bweA1 GLU 57 H -0.44 0.50 0.28 -0.55 8.60 8.39 1bweA1 GLU 57 HA 0.08 0.08 0.34 -0.75 4.29 4.04 1bweA1 GLU 57 HB2 0.02 0.03 -0.03 -0.04 2.09 2.07 1bweA1 GLU 57 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1bweA1 GLU 57 HG2 -0.20 0.07 0.04 -0.04 2.34 2.20 1bweA1 GLU 57 HG3 -0.40 0.00 0.16 -0.04 2.34 2.06 1bweA1 ASP 58 H 0.23 0.08 -0.23 -0.55 8.40 7.93 1bweA1 ASP 58 HA 0.18 0.13 0.45 -0.75 4.63 4.64 1bweA1 ASP 58 HB2 0.21 0.02 0.06 -0.04 2.71 2.96 1bweA1 ASP 58 HB3 0.23 -0.01 0.06 -0.04 2.70 2.95 1bweA1 PHE 59 H 0.38 0.22 -0.49 -0.55 8.34 7.89 1bweA1 PHE 59 HA 0.07 0.04 0.26 -0.75 4.62 4.24 1bweA1 PHE 59 HB2 0.19 0.05 0.08 -0.04 3.15 3.43 1bweA1 PHE 59 HB3 0.01 0.01 -0.07 -0.04 3.06 2.97 1bweA1 PHE 59 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.13 1bweA1 PHE 59 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 1bweA1 PHE 59 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 1bweA1 VAL 60 H 0.33 0.39 -0.25 -0.55 8.24 8.16 1bweA1 VAL 60 HA 0.43 -0.00 0.36 -0.75 4.13 4.16 1bweA1 VAL 60 HB 0.25 0.15 0.03 -0.04 2.12 2.51 1bweA1 VAL 60 HG13 0.39 -0.01 -0.28 -0.04 0.97 1.02 1bweA1 VAL 60 HG23 0.28 0.02 -0.11 -0.04 0.95 1.10 1bweA1 PRO 61 HA 0.06 0.15 0.44 -0.51 4.44 4.58 1bweA1 PRO 61 HB2 -0.18 -0.16 0.08 -0.04 2.28 1.98 1bweA1 PRO 61 HB3 -0.10 0.03 0.15 -0.04 2.02 2.06 1bweA1 PRO 61 HG2 -0.17 0.01 0.11 -0.04 2.03 1.95 1bweA1 PRO 61 HG3 0.00 0.13 0.14 -0.04 2.03 2.26 1bweA1 PRO 61 HD2 0.46 -0.01 0.21 -0.04 3.68 4.31 1bweA1 PRO 61 HD3 0.29 0.26 0.25 -0.04 3.65 4.41 1bweA1 GLU 62 H 0.04 0.21 0.20 -0.55 8.60 8.50 1bweA1 GLU 62 HA 0.08 0.12 0.41 -0.75 4.29 4.15 1bweA1 GLU 62 HB2 0.01 -0.04 0.20 -0.04 2.09 2.21 1bweA1 GLU 62 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1bweA1 GLU 62 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 1bweA1 GLU 62 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1bweA1 GLU 63 H -0.03 0.10 -0.18 -0.55 8.60 7.95 1bweA1 GLU 63 HA 0.03 0.08 0.41 -0.75 4.29 4.05 1bweA1 GLU 63 HB2 -0.37 -0.00 0.03 -0.04 2.09 1.70 1bweA1 GLU 63 HB3 -0.10 0.04 0.04 -0.04 1.99 1.93 1bweA1 GLU 63 HG2 -0.14 0.05 0.04 -0.04 2.34 2.25 1bweA1 GLU 63 HG3 -0.06 0.01 0.06 -0.04 2.34 2.31 1bweA1 TRP 64 H 0.21 0.39 -0.34 -0.55 7.97 7.69 1bweA1 TRP 64 HA 0.22 0.05 0.70 -0.75 4.62 4.83 1bweA1 TRP 64 HB2 0.16 0.16 0.09 -0.04 3.23 3.59 1bweA1 TRP 64 HB3 0.25 -0.05 0.16 -0.04 3.23 3.55 1bweA1 TRP 64 HD1 0.20 0.10 -0.18 -0.04 7.22 7.30 1bweA1 TRP 64 HE1 0.15 0.04 -0.00 -0.04 10.20 10.34 1bweA1 TRP 64 HE3 0.12 0.06 0.05 -0.04 7.59 7.78 1bweA1 TRP 64 HZ2 0.06 0.03 0.01 -0.04 7.44 7.50 1bweA1 TRP 64 HZ3 0.09 0.07 0.02 -0.04 7.13 7.28 1bweA1 TRP 64 HH2 0.04 0.05 0.01 -0.04 7.19 7.25 1bweA1 LYS 65 H 0.22 0.35 -0.15 -0.55 8.42 8.29 1bweA1 LYS 65 HA 0.20 0.05 0.46 -0.75 4.32 4.28 1bweA1 LYS 65 HB2 0.12 0.15 0.18 -0.04 1.87 2.27 1bweA1 LYS 65 HB3 0.11 -0.07 0.06 -0.04 1.79 1.85 1bweA1 LYS 65 HG2 0.16 0.08 0.00 -0.04 1.46 1.66 1bweA1 LYS 65 HG3 0.16 0.13 -0.43 -0.04 1.46 1.28 1bweA1 LYS 65 HD2 0.09 -0.13 0.02 -0.04 1.69 1.63 1bweA1 LYS 65 HD3 0.10 -0.09 0.00 -0.04 1.68 1.65 1bweA1 LYS 65 HE2 0.10 -0.12 0.02 -0.04 2.99 2.95 1bweA1 LYS 65 HE3 0.14 0.12 0.04 -0.04 2.99 3.25 1bweA1 SER 66 H 0.14 0.32 -0.43 -0.55 8.46 7.94 1bweA1 SER 66 HA 0.02 0.04 0.43 -0.75 4.49 4.22 1bweA1 SER 66 HB2 -0.10 -0.00 0.06 -0.04 3.95 3.87 1bweA1 SER 66 HB3 -0.05 -0.02 0.09 -0.04 3.93 3.91 1bweA1 TYR 67 H 0.22 0.55 -0.25 -0.55 8.29 8.26 1bweA1 TYR 67 HA 0.09 -0.01 0.46 -0.75 4.56 4.35 1bweA1 TYR 67 HB2 0.08 0.27 0.16 -0.04 3.06 3.53 1bweA1 TYR 67 HB3 0.09 -0.02 -0.02 -0.04 2.98 2.99 1bweA1 TYR 67 HD2 0.08 0.05 0.09 -0.04 7.15 7.32 1bweA1 TYR 67 HE2 -0.15 0.01 0.01 -0.04 6.85 6.68 1bweA1 ILE 68 H 0.20 0.33 -0.24 -0.55 8.25 7.99 1bweA1 ILE 68 HA 0.15 0.02 0.51 -0.75 4.18 4.11 1bweA1 ILE 68 HB 0.13 0.17 0.25 -0.04 1.89 2.40 1bweA1 ILE 68 HG12 0.14 0.17 0.11 -0.04 1.49 1.87 1bweA1 ILE 68 HG13 0.10 -0.07 0.06 -0.04 1.21 1.26 1bweA1 ILE 68 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 1bweA1 ILE 68 HD13 0.19 0.02 -0.06 -0.04 0.88 0.99 1bweA1 GLN 69 H 0.09 0.56 -0.06 -0.55 8.47 8.51 1bweA1 GLN 69 HA 0.04 0.02 0.45 -0.75 4.36 4.11 1bweA1 GLN 69 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 1bweA1 GLN 69 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1bweA1 GLN 69 HG2 -0.01 0.00 0.01 -0.04 2.40 2.36 1bweA1 GLN 69 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 1bweA1 GLN 69 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1bweA1 GLN 69 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1bweA1 LYS 70 H 0.04 0.56 -0.15 -0.55 8.42 8.31 1bweA1 LYS 70 HA -0.13 0.00 0.37 -0.75 4.32 3.81 1bweA1 LYS 70 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 1bweA1 LYS 70 HB3 0.14 0.07 0.16 -0.04 1.79 2.12 1bweA1 LYS 70 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.35 1bweA1 LYS 70 HG3 -0.14 -0.01 -0.21 -0.04 1.46 1.06 1bweA1 LYS 70 HD2 -0.25 0.01 -0.01 -0.04 1.69 1.40 1bweA1 LYS 70 HD3 -0.55 -0.02 -0.02 -0.04 1.68 1.05 1bweA1 LYS 70 HE2 -0.34 0.01 0.03 -0.04 2.99 2.65 1bweA1 LYS 70 HE3 -0.54 0.03 -0.00 -0.04 2.99 2.43 1bweA1 ASN 71 H 0.19 0.75 -0.07 -0.55 8.53 8.86 1bweA1 ASN 71 HA 0.32 -0.04 0.45 -0.75 4.76 4.74 1bweA1 ASN 71 HB2 0.21 0.11 0.26 -0.04 2.88 3.42 1bweA1 ASN 71 HB3 0.26 0.12 0.14 -0.04 2.79 3.28 1bweA1 ASN 71 HD21 0.36 0.58 0.11 -0.04 7.03 8.04 1bweA1 ASN 71 HD22 0.44 -0.16 -0.02 -0.04 7.74 7.95 1bweA1 ARG 72 H 0.10 0.61 -0.15 -0.55 8.46 8.46 1bweA1 ARG 72 HA 0.12 -0.06 0.47 -0.75 4.34 4.12 1bweA1 ARG 72 HB2 0.07 0.09 0.16 -0.04 1.90 2.17 1bweA1 ARG 72 HB3 0.03 0.11 0.25 -0.04 1.80 2.15 1bweA1 ARG 72 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1bweA1 ARG 72 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.64 1bweA1 ARG 72 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1bweA1 ARG 72 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 1bweA1 ASP 73 H -0.02 0.70 -0.00 -0.55 8.40 8.53 1bweA1 ASP 73 HA -0.06 -0.04 0.28 -0.75 4.63 4.05 1bweA1 ASP 73 HB2 -0.09 0.01 0.11 -0.04 2.71 2.70 1bweA1 ASP 73 HB3 -0.16 0.12 0.25 -0.04 2.70 2.87 1bweA1 PHE 74 H -0.18 0.67 -0.11 -0.55 8.34 8.16 1bweA1 PHE 74 HA -0.48 -0.02 0.31 -0.75 4.62 3.67 1bweA1 PHE 74 HB2 -1.11 0.16 0.08 -0.04 3.15 2.25 1bweA1 PHE 74 HB3 -2.39 -0.01 -0.14 -0.04 3.06 0.48 1bweA1 PHE 74 HD2 -0.47 0.03 -0.08 -0.04 7.28 6.72 1bweA1 PHE 74 HE2 -0.87 -0.02 -0.02 -0.04 7.38 6.43 1bweA1 PHE 74 HZ -0.49 -0.11 0.01 -0.04 7.32 6.68 1bweA1 PHE 75 H -0.41 0.34 -0.30 -0.55 8.34 7.42 1bweA1 PHE 75 HA -0.03 0.14 0.72 -0.75 4.62 4.69 1bweA1 PHE 75 HB2 -0.04 0.03 -0.01 -0.04 3.15 3.09 1bweA1 PHE 75 HB3 -0.13 -0.01 0.09 -0.04 3.06 2.97 1bweA1 PHE 75 HD2 -0.14 0.09 -0.03 -0.04 7.28 7.16 1bweA1 PHE 75 HE2 -0.14 0.02 -0.18 -0.04 7.38 7.05 1bweA1 PHE 75 HZ -0.21 -0.07 -0.15 -0.04 7.32 6.85 1bweA1 LYS 76 H -0.03 0.45 -0.05 -0.55 8.42 8.24 1bweA1 LYS 76 HA 0.05 0.10 0.64 -0.75 4.32 4.36 1bweA1 LYS 76 HB2 0.00 0.08 0.03 -0.04 1.87 1.94 1bweA1 LYS 76 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.63 1bweA1 LYS 76 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1bweA1 LYS 76 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1bweA1 LYS 76 HD2 0.06 0.04 -0.08 -0.04 1.69 1.67 1bweA1 LYS 76 HD3 0.05 -0.07 -0.02 -0.04 1.68 1.60 1bweA1 LYS 76 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.93 1bweA1 LYS 76 HE3 0.13 -0.05 -0.35 -0.04 2.99 2.67 1bweA1 LYS 77 H -0.04 0.23 -0.11 -0.55 8.42 7.95 1bweA1 LYS 77 HA -0.01 0.12 0.20 -0.75 4.32 3.87 1bweA1 LYS 77 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 1bweA1 LYS 77 HB3 -0.02 0.15 -0.13 -0.04 1.79 1.75 1bweA1 LYS 77 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 1bweA1 LYS 77 HG3 -0.04 -0.01 -0.10 -0.04 1.46 1.27 1bweA1 LYS 77 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 1bweA1 LYS 77 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1bweA1 LYS 77 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.81 1bweA1 LYS 77 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82