============================================================================= 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 -5.009 0.939 6.990 -99.200 -91.000 HIS 26 0.900 10.132 0.695 1.034 -99.200 -91.000 TYR 32 0.840 5.420 5.770 -4.739 -99.200 -91.000 TYR 33 0.840 3.835 -3.118 -5.726 -99.200 -91.000 TYR 55 0.840 -9.821 0.798 -0.383 -99.200 -91.000 HIS 56 0.900 -6.311 -3.972 7.889 -99.200 -91.000 PHE 59 1.000 -11.155 -2.593 6.780 -99.200 -91.000 TRP 64 1.040 -7.987 -6.024 -6.848 -99.200 -91.000 TRP6 64 1.020 -9.453 -4.133 -6.889 -99.200 -91.000 TYR 67 0.840 -2.938 -5.932 -7.458 -99.200 -91.000 PHE 74 1.000 7.103 -5.759 -5.312 -99.200 -91.000 PHE 75 1.000 8.430 -3.984 0.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd6A1 ALA 1 HA 0.00 0.11 0.17 -0.75 4.34 3.87 1bd6A1 ALA 1 HB3 0.13 0.01 0.11 -0.04 1.41 1.61 1bd6A1 TYR 2 H 0.20 0.07 0.08 -0.55 8.29 8.09 1bd6A1 TYR 2 HA 0.01 0.10 0.63 -0.75 4.56 4.54 1bd6A1 TYR 2 HB2 0.01 -0.11 0.07 -0.04 3.06 2.98 1bd6A1 TYR 2 HB3 -0.00 0.01 -0.20 -0.04 2.98 2.75 1bd6A1 TYR 2 HD2 0.06 -0.04 -0.23 -0.04 7.15 6.90 1bd6A1 TYR 2 HE2 0.05 0.04 -0.12 -0.04 6.85 6.78 1bd6A1 VAL 3 H 0.01 0.76 0.20 -0.55 8.24 8.66 1bd6A1 VAL 3 HA 0.03 0.04 0.78 -0.75 4.13 4.23 1bd6A1 VAL 3 HB 0.01 0.12 -0.04 -0.04 2.12 2.18 1bd6A1 VAL 3 HG13 0.06 0.01 0.08 -0.04 0.97 1.08 1bd6A1 VAL 3 HG23 -0.08 0.02 -0.31 -0.04 0.95 0.54 1bd6A1 ILE 4 H -0.03 0.07 0.13 -0.55 8.25 7.87 1bd6A1 ILE 4 HA -0.11 0.05 0.40 -0.75 4.18 3.76 1bd6A1 ILE 4 HB -0.21 -0.07 0.13 -0.04 1.89 1.69 1bd6A1 ILE 4 HG12 -0.45 0.22 0.02 -0.04 1.49 1.23 1bd6A1 ILE 4 HG13 -0.30 -0.01 0.03 -0.04 1.21 0.90 1bd6A1 ILE 4 HG23 -0.44 -0.01 -0.18 -0.04 0.93 0.26 1bd6A1 ILE 4 HD13 -0.15 -0.03 -0.17 -0.04 0.88 0.50 1bd6A1 THR 5 H -0.19 0.20 0.18 -0.55 8.28 7.92 1bd6A1 THR 5 HA -0.23 0.08 0.34 -0.75 4.39 3.83 1bd6A1 THR 5 HB -0.11 -0.13 0.19 -0.04 4.32 4.23 1bd6A1 THR 5 HG23 0.39 0.02 -0.04 -0.04 1.22 1.55 1bd6A1 GLU 6 H -1.03 0.15 0.13 -0.55 8.60 7.30 1bd6A1 GLU 6 HA -0.70 0.01 0.43 -0.75 4.29 3.27 1bd6A1 GLU 6 HB2 -2.21 -0.02 0.16 -0.04 2.09 -0.01 1bd6A1 GLU 6 HB3 -1.97 0.06 0.13 -0.04 1.99 0.17 1bd6A1 GLU 6 HG2 -0.32 0.02 0.00 -0.04 2.34 2.01 1bd6A1 GLU 6 HG3 -0.31 0.03 -0.14 -0.04 2.34 1.88 1bd6A1 PRO 7 HA -0.12 0.07 0.24 -0.51 4.44 4.12 1bd6A1 PRO 7 HB2 -0.05 0.06 -0.05 -0.04 2.28 2.19 1bd6A1 PRO 7 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1bd6A1 PRO 7 HG2 -0.04 0.04 0.00 -0.04 2.03 2.00 1bd6A1 PRO 7 HG3 0.13 0.09 0.01 -0.04 2.03 2.21 1bd6A1 PRO 7 HD2 -0.39 -0.00 -0.16 -0.04 3.68 3.09 1bd6A1 PRO 7 HD3 -0.29 0.11 0.07 -0.04 3.65 3.51 1bd6A1 CYS 8 H -0.23 0.42 -0.23 -0.55 8.50 7.91 1bd6A1 CYS 8 HA -0.10 0.09 0.56 -0.75 4.58 4.37 1bd6A1 CYS 8 HB2 -0.14 -0.04 0.01 -0.04 2.97 2.76 1bd6A1 CYS 8 HB3 -0.21 0.09 0.06 -0.04 2.97 2.87 1bd6A1 ILE 9 H -0.25 0.61 -0.03 -0.55 8.25 8.03 1bd6A1 ILE 9 HA -0.15 -0.14 0.40 -0.75 4.18 3.53 1bd6A1 ILE 9 HB -0.18 0.16 0.18 -0.04 1.89 2.01 1bd6A1 ILE 9 HG12 -0.27 -0.10 0.06 -0.04 1.49 1.13 1bd6A1 ILE 9 HG13 -0.42 0.05 0.09 -0.04 1.21 0.89 1bd6A1 ILE 9 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1bd6A1 ILE 9 HD13 -0.38 -0.01 0.04 -0.04 0.88 0.49 1bd6A1 GLY 10 H -0.06 0.03 0.15 -0.55 8.43 8.00 1bd6A1 GLY 10 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1bd6A1 GLY 10 HA3 -0.04 0.12 0.38 -0.51 4.01 3.97 1bd6A1 THR 11 H -0.05 0.52 -0.70 -0.55 8.28 7.49 1bd6A1 THR 11 HA -0.02 0.03 0.58 -0.75 4.39 4.23 1bd6A1 THR 11 HB -0.05 -0.05 0.16 -0.04 4.32 4.34 1bd6A1 THR 11 HG23 -0.02 0.01 0.05 -0.04 1.22 1.21 1bd6A1 LYS 12 H -0.04 0.67 -0.04 -0.55 8.42 8.45 1bd6A1 LYS 12 HA -0.04 -0.15 0.27 -0.75 4.32 3.65 1bd6A1 LYS 12 HB2 -0.04 -0.09 -0.42 -0.04 1.87 1.27 1bd6A1 LYS 12 HB3 -0.03 0.20 -0.27 -0.04 1.79 1.65 1bd6A1 LYS 12 HG2 -0.11 -0.04 -0.06 -0.04 1.46 1.20 1bd6A1 LYS 12 HG3 -0.06 -0.01 -0.12 -0.04 1.46 1.22 1bd6A1 LYS 12 HD2 -0.07 -0.01 -0.08 -0.04 1.69 1.50 1bd6A1 LYS 12 HD3 -0.07 -0.01 -0.35 -0.04 1.68 1.21 1bd6A1 LYS 12 HE2 -0.19 0.24 0.02 -0.04 2.99 3.03 1bd6A1 LYS 12 HE3 -0.16 -0.05 -0.04 -0.04 2.99 2.69 1bd6A1 ASP 13 H 0.02 0.87 0.16 -0.55 8.40 8.91 1bd6A1 ASP 13 HA 0.22 -0.06 0.50 -0.75 4.63 4.53 1bd6A1 ASP 13 HB2 0.03 0.08 -0.01 -0.04 2.71 2.78 1bd6A1 ASP 13 HB3 0.06 -0.02 0.01 -0.04 2.70 2.72 1bd6A1 ALA 14 H 0.05 0.00 0.11 -0.55 8.40 8.02 1bd6A1 ALA 14 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1bd6A1 ALA 14 HB3 -0.02 0.00 -0.11 -0.04 1.41 1.24 1bd6A1 SER 15 H -0.03 0.32 0.17 -0.55 8.46 8.38 1bd6A1 SER 15 HA -0.03 0.06 0.30 -0.75 4.49 4.07 1bd6A1 SER 15 HB2 -0.02 0.11 -0.11 -0.04 3.95 3.89 1bd6A1 SER 15 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1bd6A1 CYS 16 H -0.20 0.09 0.04 -0.55 8.50 7.89 1bd6A1 CYS 16 HA -0.12 0.21 0.56 -0.75 4.58 4.48 1bd6A1 CYS 16 HB2 -0.17 0.02 -0.07 -0.04 2.97 2.71 1bd6A1 CYS 16 HB3 -0.14 0.08 -0.04 -0.04 2.97 2.84 1bd6A1 VAL 17 H -0.38 0.07 0.05 -0.55 8.24 7.42 1bd6A1 VAL 17 HA -0.26 0.06 0.33 -0.75 4.13 3.50 1bd6A1 VAL 17 HB -0.53 -0.00 0.08 -0.04 2.12 1.62 1bd6A1 VAL 17 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 1bd6A1 VAL 17 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.87 1bd6A1 GLU 18 H -0.09 0.12 0.03 -0.55 8.60 8.12 1bd6A1 GLU 18 HA -0.05 0.08 0.25 -0.75 4.29 3.82 1bd6A1 GLU 18 HB2 -0.03 0.04 0.07 -0.04 2.09 2.12 1bd6A1 GLU 18 HB3 -0.03 -0.02 0.09 -0.04 1.99 2.00 1bd6A1 GLU 18 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1bd6A1 GLU 18 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.22 1bd6A1 VAL 19 H -0.08 0.51 -0.22 -0.55 8.24 7.90 1bd6A1 VAL 19 HA -0.05 0.10 0.32 -0.75 4.13 3.74 1bd6A1 VAL 19 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1bd6A1 VAL 19 HG13 -0.06 0.05 0.02 -0.04 0.97 0.94 1bd6A1 VAL 19 HG23 -0.09 -0.01 -0.22 -0.04 0.95 0.59 1bd6A1 CYS 20 H -0.09 0.39 -0.38 -0.55 8.50 7.88 1bd6A1 CYS 20 HA -0.07 0.01 0.21 -0.75 4.58 3.97 1bd6A1 CYS 20 HB2 -0.10 -0.04 -0.05 -0.04 2.97 2.73 1bd6A1 CYS 20 HB3 -0.10 0.14 0.08 -0.04 2.97 3.04 1bd6A1 PRO 21 HA -0.03 0.14 0.37 -0.51 4.44 4.41 1bd6A1 PRO 21 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1bd6A1 PRO 21 HB3 -0.02 0.07 0.11 -0.04 2.02 2.13 1bd6A1 PRO 21 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 1bd6A1 PRO 21 HG3 -0.03 0.11 0.14 -0.04 2.03 2.20 1bd6A1 PRO 21 HD2 -0.05 -0.05 0.20 -0.04 3.68 3.74 1bd6A1 PRO 21 HD3 -0.05 0.29 0.31 -0.04 3.65 4.15 1bd6A1 VAL 22 H -0.04 -0.03 -0.41 -0.55 8.24 7.21 1bd6A1 VAL 22 HA -0.02 0.26 0.75 -0.75 4.13 4.37 1bd6A1 VAL 22 HB -0.01 0.07 0.11 -0.04 2.12 2.24 1bd6A1 VAL 22 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1bd6A1 VAL 22 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1bd6A1 ASP 23 H -0.05 0.57 -0.31 -0.55 8.40 8.06 1bd6A1 ASP 23 HA -0.09 0.09 0.28 -0.75 4.63 4.15 1bd6A1 ASP 23 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.75 1bd6A1 ASP 23 HB3 -0.03 0.09 -0.02 -0.04 2.70 2.70 1bd6A1 CYS 24 H -0.12 0.01 -0.61 -0.55 8.50 7.23 1bd6A1 CYS 24 HA -0.32 0.18 0.06 -0.75 4.58 3.74 1bd6A1 CYS 24 HB2 -0.13 -0.07 0.25 -0.04 2.97 2.98 1bd6A1 CYS 24 HB3 -0.07 0.21 0.07 -0.04 2.97 3.14 1bd6A1 ILE 25 H -0.42 0.52 -0.44 -0.55 8.25 7.36 1bd6A1 ILE 25 HA -0.24 0.20 0.95 -0.75 4.18 4.34 1bd6A1 ILE 25 HB -0.27 0.02 0.13 -0.04 1.89 1.73 1bd6A1 ILE 25 HG12 -0.25 -0.18 -0.06 -0.04 1.49 0.96 1bd6A1 ILE 25 HG13 -0.18 0.06 -0.10 -0.04 1.21 0.94 1bd6A1 ILE 25 HG23 -0.42 -0.04 -0.09 -0.04 0.93 0.34 1bd6A1 ILE 25 HD13 -0.17 0.00 -0.19 -0.04 0.88 0.49 1bd6A1 HIS 26 H 0.10 0.64 0.30 -0.55 8.41 8.89 1bd6A1 HIS 26 HA 0.20 0.12 0.86 -0.75 4.63 5.06 1bd6A1 HIS 26 HB2 0.40 -0.01 -0.05 -0.04 3.26 3.56 1bd6A1 HIS 26 HB3 0.27 0.07 0.01 -0.04 3.20 3.50 1bd6A1 HIS 26 HD2 -1.22 -0.02 -0.14 -0.04 6.97 5.55 1bd6A1 HIS 26 HE1 -0.07 0.03 -0.09 -0.04 7.75 7.58 1bd6A1 GLU 27 H 0.32 0.13 0.15 -0.55 8.60 8.66 1bd6A1 GLU 27 HA 0.23 -0.05 0.37 -0.75 4.29 4.08 1bd6A1 GLU 27 HB2 0.10 -0.01 0.07 -0.04 2.09 2.20 1bd6A1 GLU 27 HB3 0.00 0.21 -0.03 -0.04 1.99 2.13 1bd6A1 GLU 27 HG2 0.08 -0.10 0.03 -0.04 2.34 2.30 1bd6A1 GLU 27 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 1bd6A1 GLY 28 H 0.33 0.53 0.13 -0.55 8.43 8.87 1bd6A1 GLY 28 HA2 0.28 0.19 0.52 -0.51 4.01 4.50 1bd6A1 GLY 28 HA3 0.34 -0.11 0.38 -0.51 4.01 4.11 1bd6A1 GLU 29 H 0.22 0.08 0.09 -0.55 8.60 8.43 1bd6A1 GLU 29 HA 0.07 0.11 0.32 -0.75 4.29 4.03 1bd6A1 GLU 29 HB2 0.12 -0.15 0.16 -0.04 2.09 2.18 1bd6A1 GLU 29 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1bd6A1 GLU 29 HG2 0.08 0.02 0.03 -0.04 2.34 2.44 1bd6A1 GLU 29 HG3 0.09 0.06 0.03 -0.04 2.34 2.48 1bd6A1 ASP 30 H 0.11 -0.05 0.01 -0.55 8.40 7.92 1bd6A1 ASP 30 HA -0.00 0.23 0.78 -0.75 4.63 4.88 1bd6A1 ASP 30 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1bd6A1 ASP 30 HB3 0.01 -0.11 0.20 -0.04 2.70 2.75 1bd6A1 GLN 31 H -0.01 -0.05 0.11 -0.55 8.47 7.98 1bd6A1 GLN 31 HA -0.08 0.21 0.49 -0.75 4.36 4.23 1bd6A1 GLN 31 HB2 -0.14 0.04 0.03 -0.04 2.15 2.04 1bd6A1 GLN 31 HB3 -0.12 -0.03 -0.10 -0.04 2.02 1.73 1bd6A1 GLN 31 HG2 -0.16 -0.11 0.05 -0.04 2.40 2.14 1bd6A1 GLN 31 HG3 -0.24 -0.03 -0.11 -0.04 2.39 1.97 1bd6A1 GLN 31 HE21 -0.80 -0.04 -0.12 -0.04 6.97 5.97 1bd6A1 GLN 31 HE22 -0.85 -0.06 -0.09 -0.04 7.69 6.66 1bd6A1 TYR 32 H 0.16 0.11 0.13 -0.55 8.29 8.14 1bd6A1 TYR 32 HA 0.17 0.09 0.85 -0.75 4.56 4.91 1bd6A1 TYR 32 HB2 -0.06 -0.10 -0.04 -0.04 3.06 2.82 1bd6A1 TYR 32 HB3 0.04 0.14 -0.02 -0.04 2.98 3.11 1bd6A1 TYR 32 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 1bd6A1 TYR 32 HE2 -0.00 -0.01 0.06 -0.04 6.85 6.86 1bd6A1 TYR 33 H 0.46 0.85 0.34 -0.55 8.29 9.38 1bd6A1 TYR 33 HA 0.04 0.04 0.64 -0.75 4.56 4.53 1bd6A1 TYR 33 HB2 0.46 0.14 -0.03 -0.04 3.06 3.59 1bd6A1 TYR 33 HB3 0.16 -0.01 0.15 -0.04 2.98 3.24 1bd6A1 TYR 33 HD2 -0.13 0.03 -0.17 -0.04 7.15 6.83 1bd6A1 TYR 33 HE2 -0.18 -0.05 -0.07 -0.04 6.85 6.51 1bd6A1 ILE 34 H 0.28 0.23 0.24 -0.55 8.25 8.45 1bd6A1 ILE 34 HA -0.03 0.32 1.03 -0.75 4.18 4.75 1bd6A1 ILE 34 HB 0.06 -0.03 0.07 -0.04 1.89 1.94 1bd6A1 ILE 34 HG12 -0.07 0.04 -0.22 -0.04 1.49 1.19 1bd6A1 ILE 34 HG13 -0.02 -0.14 -0.47 -0.04 1.21 0.53 1bd6A1 ILE 34 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1bd6A1 ILE 34 HD13 -0.03 -0.03 -0.27 -0.04 0.88 0.50 1bd6A1 ASP 35 H -0.18 0.56 0.28 -0.55 8.40 8.51 1bd6A1 ASP 35 HA 0.31 0.29 0.88 -0.75 4.63 5.36 1bd6A1 ASP 35 HB2 -0.56 0.12 0.17 -0.04 2.71 2.40 1bd6A1 ASP 35 HB3 -0.11 -0.06 0.28 -0.04 2.70 2.77 1bd6A1 PRO 36 HA 0.06 0.04 0.32 -0.51 4.44 4.35 1bd6A1 PRO 36 HB2 0.03 0.08 -0.16 -0.04 2.28 2.20 1bd6A1 PRO 36 HB3 0.01 -0.03 -0.16 -0.04 2.02 1.80 1bd6A1 PRO 36 HG2 0.08 0.07 -0.01 -0.04 2.03 2.12 1bd6A1 PRO 36 HG3 0.09 0.02 -0.04 -0.04 2.03 2.06 1bd6A1 PRO 36 HD2 0.16 0.05 0.13 -0.04 3.68 3.98 1bd6A1 PRO 36 HD3 0.25 0.39 0.17 -0.04 3.65 4.42 1bd6A1 ASP 37 H 0.09 0.02 -0.26 -0.55 8.40 7.70 1bd6A1 ASP 37 HA 0.05 0.20 0.57 -0.75 4.63 4.69 1bd6A1 ASP 37 HB2 0.09 -0.03 0.07 -0.04 2.71 2.79 1bd6A1 ASP 37 HB3 0.05 0.05 0.03 -0.04 2.70 2.79 1bd6A1 VAL 38 H 0.05 -0.10 -0.16 -0.55 8.24 7.48 1bd6A1 VAL 38 HA 0.02 0.13 0.66 -0.75 4.13 4.19 1bd6A1 VAL 38 HB -0.01 -0.00 0.15 -0.04 2.12 2.23 1bd6A1 VAL 38 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1bd6A1 VAL 38 HG23 0.02 0.00 0.02 -0.04 0.95 0.96 1bd6A1 CYS 39 H 0.02 0.43 -0.03 -0.55 8.50 8.37 1bd6A1 CYS 39 HA 0.01 -0.10 0.41 -0.75 4.58 4.14 1bd6A1 CYS 39 HB2 0.02 0.09 0.11 -0.04 2.97 3.15 1bd6A1 CYS 39 HB3 0.05 0.09 0.19 -0.04 2.97 3.26 1bd6A1 ILE 40 H 0.02 -0.00 0.11 -0.55 8.25 7.83 1bd6A1 ILE 40 HA 0.04 0.27 0.36 -0.75 4.18 4.08 1bd6A1 ILE 40 HB 0.02 0.04 0.14 -0.04 1.89 2.05 1bd6A1 ILE 40 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.45 1bd6A1 ILE 40 HG13 0.01 -0.16 -0.04 -0.04 1.21 0.97 1bd6A1 ILE 40 HG23 0.01 0.03 0.00 -0.04 0.93 0.93 1bd6A1 ILE 40 HD13 0.00 0.02 -0.14 -0.04 0.88 0.73 1bd6A1 ASP 41 H 0.11 0.14 -0.50 -0.55 8.40 7.61 1bd6A1 ASP 41 HA 0.33 -0.09 0.28 -0.75 4.63 4.40 1bd6A1 ASP 41 HB2 0.07 0.13 0.08 -0.04 2.71 2.94 1bd6A1 ASP 41 HB3 0.10 -0.06 0.12 -0.04 2.70 2.82 1bd6A1 CYS 42 H 0.04 0.08 0.04 -0.55 8.50 8.12 1bd6A1 CYS 42 HA -0.04 0.30 0.77 -0.75 4.58 4.86 1bd6A1 CYS 42 HB2 -0.04 0.08 0.10 -0.04 2.97 3.07 1bd6A1 CYS 42 HB3 -0.02 0.05 -0.18 -0.04 2.97 2.77 1bd6A1 GLY 43 H -0.11 0.23 0.11 -0.55 8.43 8.12 1bd6A1 GLY 43 HA2 -0.34 0.18 0.59 -0.51 4.01 3.93 1bd6A1 GLY 43 HA3 -0.12 0.13 0.26 -0.51 4.01 3.76 1bd6A1 ALA 44 H -0.14 0.06 -0.14 -0.55 8.40 7.63 1bd6A1 ALA 44 HA -0.08 0.17 0.34 -0.75 4.34 4.01 1bd6A1 ALA 44 HB3 -0.08 0.02 0.05 -0.04 1.41 1.37 1bd6A1 CYS 45 H -0.13 0.08 -0.09 -0.55 8.50 7.81 1bd6A1 CYS 45 HA -0.10 0.11 0.28 -0.75 4.58 4.11 1bd6A1 CYS 45 HB2 -0.11 0.00 -0.07 -0.04 2.97 2.75 1bd6A1 CYS 45 HB3 -0.11 0.02 -0.05 -0.04 2.97 2.79 1bd6A1 GLU 46 H -0.24 0.02 -0.39 -0.55 8.60 7.46 1bd6A1 GLU 46 HA -0.10 0.10 0.27 -0.75 4.29 3.80 1bd6A1 GLU 46 HB2 -0.50 -0.03 0.00 -0.04 2.09 1.53 1bd6A1 GLU 46 HB3 -0.21 0.08 -0.03 -0.04 1.99 1.79 1bd6A1 GLU 46 HG2 0.00 0.05 -0.25 -0.04 2.34 2.11 1bd6A1 GLU 46 HG3 0.11 0.11 0.00 -0.04 2.34 2.52 1bd6A1 ALA 47 H -0.10 0.33 -0.36 -0.55 8.40 7.71 1bd6A1 ALA 47 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1bd6A1 ALA 47 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1bd6A1 VAL 48 H -0.07 0.28 -0.17 -0.55 8.24 7.73 1bd6A1 VAL 48 HA -0.04 0.06 0.40 -0.75 4.13 3.79 1bd6A1 VAL 48 HB -0.07 0.06 0.07 -0.04 2.12 2.15 1bd6A1 VAL 48 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.71 1bd6A1 VAL 48 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.85 1bd6A1 CYS 49 H -0.08 0.59 -0.10 -0.55 8.50 8.36 1bd6A1 CYS 49 HA -0.07 -0.00 0.18 -0.75 4.58 3.93 1bd6A1 CYS 49 HB2 -0.10 -0.04 -0.05 -0.04 2.97 2.74 1bd6A1 CYS 49 HB3 -0.11 0.08 0.03 -0.04 2.97 2.93 1bd6A1 PRO 50 HA -0.03 0.09 0.42 -0.51 4.44 4.42 1bd6A1 PRO 50 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 1bd6A1 PRO 50 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1bd6A1 PRO 50 HG2 -0.03 0.03 0.06 -0.04 2.03 2.06 1bd6A1 PRO 50 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 1bd6A1 PRO 50 HD2 -0.06 -0.03 0.12 -0.04 3.68 3.66 1bd6A1 PRO 50 HD3 -0.05 0.23 0.14 -0.04 3.65 3.93 1bd6A1 VAL 51 H -0.02 0.20 0.21 -0.55 8.24 8.08 1bd6A1 VAL 51 HA 0.02 0.03 0.29 -0.75 4.13 3.71 1bd6A1 VAL 51 HB 0.02 0.08 -0.03 -0.04 2.12 2.16 1bd6A1 VAL 51 HG13 0.09 -0.00 0.04 -0.04 0.97 1.06 1bd6A1 VAL 51 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.72 1bd6A1 SER 52 H -0.08 0.59 -0.48 -0.55 8.46 7.95 1bd6A1 SER 52 HA -0.17 0.02 0.20 -0.75 4.49 3.78 1bd6A1 SER 52 HB2 -0.10 0.03 -0.03 -0.04 3.95 3.80 1bd6A1 SER 52 HB3 -0.13 0.03 0.12 -0.04 3.93 3.91 1bd6A1 ALA 53 H -0.19 0.24 -0.41 -0.55 8.40 7.49 1bd6A1 ALA 53 HA -0.26 0.09 0.32 -0.75 4.34 3.73 1bd6A1 ALA 53 HB3 -0.13 -0.00 -0.07 -0.04 1.41 1.17 1bd6A1 ILE 54 H -0.20 0.01 -0.44 -0.55 8.25 7.06 1bd6A1 ILE 54 HA -0.05 0.16 0.48 -0.75 4.18 4.02 1bd6A1 ILE 54 HB -0.07 -0.01 -0.14 -0.04 1.89 1.63 1bd6A1 ILE 54 HG12 -0.08 0.02 -0.25 -0.04 1.49 1.14 1bd6A1 ILE 54 HG13 -0.11 -0.05 -0.16 -0.04 1.21 0.85 1bd6A1 ILE 54 HG23 0.09 0.00 -0.37 -0.04 0.93 0.61 1bd6A1 ILE 54 HD13 -0.10 -0.02 -0.23 -0.04 0.88 0.49 1bd6A1 TYR 55 H 0.12 0.70 0.23 -0.55 8.29 8.79 1bd6A1 TYR 55 HA 0.23 0.10 0.76 -0.75 4.56 4.90 1bd6A1 TYR 55 HB2 0.14 0.02 -0.04 -0.04 3.06 3.14 1bd6A1 TYR 55 HB3 0.19 -0.06 -0.06 -0.04 2.98 3.00 1bd6A1 TYR 55 HD2 0.22 -0.12 -0.01 -0.04 7.15 7.20 1bd6A1 TYR 55 HE2 0.15 -0.12 -0.04 -0.04 6.85 6.80 1bd6A1 HIS 56 H 0.17 0.14 0.12 -0.55 8.41 8.29 1bd6A1 HIS 56 HA -0.66 0.16 0.63 -0.75 4.63 4.00 1bd6A1 HIS 56 HB2 -1.22 0.04 0.08 -0.04 3.26 2.12 1bd6A1 HIS 56 HB3 -1.46 -0.10 0.13 -0.04 3.20 1.73 1bd6A1 HIS 56 HD2 -0.99 -0.10 -0.30 -0.04 6.97 5.54 1bd6A1 HIS 56 HE1 -0.21 0.02 0.01 -0.04 7.75 7.52 1bd6A1 GLU 57 H -0.97 0.66 0.31 -0.55 8.60 8.06 1bd6A1 GLU 57 HA -0.17 0.04 0.25 -0.75 4.29 3.66 1bd6A1 GLU 57 HB2 -0.17 -0.02 0.04 -0.04 2.09 1.90 1bd6A1 GLU 57 HB3 -0.26 0.05 0.12 -0.04 1.99 1.86 1bd6A1 GLU 57 HG2 -1.09 0.08 0.17 -0.04 2.34 1.47 1bd6A1 GLU 57 HG3 -0.32 -0.05 -0.05 -0.04 2.34 1.88 1bd6A1 ASP 58 H -0.52 0.01 -0.40 -0.55 8.40 6.95 1bd6A1 ASP 58 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1bd6A1 ASP 58 HB2 0.07 0.02 0.05 -0.04 2.71 2.81 1bd6A1 ASP 58 HB3 0.11 -0.08 0.06 -0.04 2.70 2.76 1bd6A1 PHE 59 H 0.01 0.03 -0.09 -0.55 8.34 7.74 1bd6A1 PHE 59 HA -0.01 0.01 0.27 -0.75 4.62 4.13 1bd6A1 PHE 59 HB2 0.06 0.06 0.09 -0.04 3.15 3.32 1bd6A1 PHE 59 HB3 -0.03 0.01 -0.01 -0.04 3.06 3.00 1bd6A1 PHE 59 HD2 0.12 -0.01 -0.01 -0.04 7.28 7.34 1bd6A1 PHE 59 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 1bd6A1 PHE 59 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1bd6A1 VAL 60 H 0.08 0.43 -0.41 -0.55 8.24 7.79 1bd6A1 VAL 60 HA 0.13 -0.02 0.33 -0.75 4.13 3.82 1bd6A1 VAL 60 HB 0.04 0.12 -0.13 -0.04 2.12 2.11 1bd6A1 VAL 60 HG13 0.20 -0.03 -0.37 -0.04 0.97 0.73 1bd6A1 VAL 60 HG23 0.21 -0.03 -0.23 -0.04 0.95 0.85 1bd6A1 PRO 61 HA -0.09 0.17 0.41 -0.51 4.44 4.42 1bd6A1 PRO 61 HB2 -0.42 -0.16 0.06 -0.04 2.28 1.71 1bd6A1 PRO 61 HB3 -0.25 0.11 0.16 -0.04 2.02 2.00 1bd6A1 PRO 61 HG2 -0.69 -0.10 0.10 -0.04 2.03 1.31 1bd6A1 PRO 61 HG3 -0.38 0.10 0.11 -0.04 2.03 1.82 1bd6A1 PRO 61 HD2 0.30 0.02 0.19 -0.04 3.68 4.16 1bd6A1 PRO 61 HD3 -0.01 0.26 0.24 -0.04 3.65 4.10 1bd6A1 GLU 62 H -0.09 0.21 0.20 -0.55 8.60 8.38 1bd6A1 GLU 62 HA -0.03 0.14 0.43 -0.75 4.29 4.08 1bd6A1 GLU 62 HB2 -0.09 -0.05 0.21 -0.04 2.09 2.12 1bd6A1 GLU 62 HB3 -0.06 0.04 0.05 -0.04 1.99 1.98 1bd6A1 GLU 62 HG2 -0.04 0.01 0.08 -0.04 2.34 2.36 1bd6A1 GLU 62 HG3 -0.03 0.03 0.10 -0.04 2.34 2.40 1bd6A1 GLU 63 H -0.21 0.09 -0.18 -0.55 8.60 7.76 1bd6A1 GLU 63 HA -0.14 0.07 0.40 -0.75 4.29 3.87 1bd6A1 GLU 63 HB2 -0.35 0.02 0.11 -0.04 2.09 1.82 1bd6A1 GLU 63 HB3 -0.88 -0.00 0.02 -0.04 1.99 1.09 1bd6A1 GLU 63 HG2 -0.28 -0.00 -0.11 -0.04 2.34 1.90 1bd6A1 GLU 63 HG3 -0.14 0.02 0.07 -0.04 2.34 2.24 1bd6A1 TRP 64 H -0.10 0.46 -0.38 -0.55 7.97 7.39 1bd6A1 TRP 64 HA -0.09 -0.02 0.71 -0.75 4.62 4.47 1bd6A1 TRP 64 HB2 0.10 0.16 0.10 -0.04 3.23 3.54 1bd6A1 TRP 64 HB3 0.27 -0.03 0.18 -0.04 3.23 3.61 1bd6A1 TRP 64 HD1 -0.11 0.15 -0.25 -0.04 7.22 6.97 1bd6A1 TRP 64 HE1 0.08 0.05 -0.03 -0.04 10.20 10.26 1bd6A1 TRP 64 HE3 0.11 0.08 0.08 -0.04 7.59 7.82 1bd6A1 TRP 64 HZ2 0.07 0.03 0.01 -0.04 7.44 7.51 1bd6A1 TRP 64 HZ3 0.09 0.08 0.03 -0.04 7.13 7.29 1bd6A1 TRP 64 HH2 0.06 0.05 0.02 -0.04 7.19 7.27 1bd6A1 LYS 65 H 0.07 0.39 -0.11 -0.55 8.42 8.22 1bd6A1 LYS 65 HA 0.08 0.07 0.49 -0.75 4.32 4.20 1bd6A1 LYS 65 HB2 0.01 0.12 0.17 -0.04 1.87 2.12 1bd6A1 LYS 65 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 1bd6A1 LYS 65 HG2 0.03 0.09 0.00 -0.04 1.46 1.55 1bd6A1 LYS 65 HG3 0.02 0.08 -0.35 -0.04 1.46 1.17 1bd6A1 LYS 65 HD2 -0.00 -0.13 0.03 -0.04 1.69 1.54 1bd6A1 LYS 65 HD3 0.00 -0.08 0.03 -0.04 1.68 1.60 1bd6A1 LYS 65 HE2 0.01 -0.14 0.05 -0.04 2.99 2.87 1bd6A1 LYS 65 HE3 0.00 0.25 0.12 -0.04 2.99 3.32 1bd6A1 SER 66 H 0.03 0.24 -0.44 -0.55 8.46 7.75 1bd6A1 SER 66 HA -0.00 0.06 0.48 -0.75 4.49 4.28 1bd6A1 SER 66 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.79 1bd6A1 SER 66 HB3 -0.05 0.06 0.11 -0.04 3.93 4.02 1bd6A1 TYR 67 H -0.04 0.16 -0.07 -0.55 8.29 7.79 1bd6A1 TYR 67 HA 0.04 -0.00 0.45 -0.75 4.56 4.29 1bd6A1 TYR 67 HB2 0.07 0.23 0.16 -0.04 3.06 3.48 1bd6A1 TYR 67 HB3 -0.02 -0.01 -0.07 -0.04 2.98 2.83 1bd6A1 TYR 67 HD2 -0.10 -0.00 0.07 -0.04 7.15 7.08 1bd6A1 TYR 67 HE2 -0.43 -0.01 0.03 -0.04 6.85 6.41 1bd6A1 ILE 68 H 0.17 0.47 -0.22 -0.55 8.25 8.12 1bd6A1 ILE 68 HA 0.10 -0.00 0.49 -0.75 4.18 4.02 1bd6A1 ILE 68 HB 0.07 0.10 0.21 -0.04 1.89 2.24 1bd6A1 ILE 68 HG12 0.05 0.08 -0.02 -0.04 1.49 1.57 1bd6A1 ILE 68 HG13 0.01 -0.07 -0.00 -0.04 1.21 1.11 1bd6A1 ILE 68 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1bd6A1 ILE 68 HD13 0.15 0.05 -0.10 -0.04 0.88 0.94 1bd6A1 GLN 69 H 0.06 0.61 -0.06 -0.55 8.47 8.53 1bd6A1 GLN 69 HA 0.05 0.00 0.56 -0.75 4.36 4.22 1bd6A1 GLN 69 HB2 0.03 0.16 0.27 -0.04 2.15 2.57 1bd6A1 GLN 69 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 1bd6A1 GLN 69 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 1bd6A1 GLN 69 HG3 0.03 0.02 0.09 -0.04 2.39 2.48 1bd6A1 GLN 69 HE21 0.02 0.48 -0.25 -0.04 6.97 7.18 1bd6A1 GLN 69 HE22 0.01 -0.08 -0.14 -0.04 7.69 7.43 1bd6A1 LYS 70 H 0.08 0.58 -0.19 -0.55 8.42 8.33 1bd6A1 LYS 70 HA 0.05 -0.01 0.42 -0.75 4.32 4.03 1bd6A1 LYS 70 HB2 0.09 0.03 0.09 -0.04 1.87 2.05 1bd6A1 LYS 70 HB3 0.14 0.08 0.19 -0.04 1.79 2.15 1bd6A1 LYS 70 HG2 -0.42 -0.00 -0.11 -0.04 1.46 0.88 1bd6A1 LYS 70 HG3 0.02 -0.01 0.02 -0.04 1.46 1.46 1bd6A1 LYS 70 HD2 0.11 -0.00 -0.02 -0.04 1.69 1.74 1bd6A1 LYS 70 HD3 0.24 -0.03 -0.01 -0.04 1.68 1.84 1bd6A1 LYS 70 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1bd6A1 LYS 70 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.01 1bd6A1 ASN 71 H 0.12 0.77 0.10 -0.55 8.53 8.98 1bd6A1 ASN 71 HA 0.15 -0.05 0.53 -0.75 4.76 4.64 1bd6A1 ASN 71 HB2 0.14 0.14 0.29 -0.04 2.88 3.41 1bd6A1 ASN 71 HB3 0.24 0.23 0.20 -0.04 2.79 3.42 1bd6A1 ASN 71 HD21 0.15 0.59 0.15 -0.04 7.03 7.88 1bd6A1 ASN 71 HD22 -0.10 -0.11 0.04 -0.04 7.74 7.53 1bd6A1 ARG 72 H 0.11 0.58 -0.21 -0.55 8.46 8.39 1bd6A1 ARG 72 HA 0.19 -0.04 0.61 -0.75 4.34 4.35 1bd6A1 ARG 72 HB2 0.08 0.14 0.26 -0.04 1.90 2.33 1bd6A1 ARG 72 HB3 0.07 -0.00 0.09 -0.04 1.80 1.91 1bd6A1 ARG 72 HG2 0.07 -0.02 0.03 -0.04 1.67 1.71 1bd6A1 ARG 72 HG3 0.11 -0.09 0.08 -0.04 1.67 1.72 1bd6A1 ARG 72 HD2 0.05 0.08 -0.03 -0.04 3.22 3.29 1bd6A1 ARG 72 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1bd6A1 ASP 73 H 0.07 0.71 0.04 -0.55 8.40 8.67 1bd6A1 ASP 73 HA 0.02 -0.06 0.20 -0.75 4.63 4.04 1bd6A1 ASP 73 HB2 0.06 0.14 0.16 -0.04 2.71 3.02 1bd6A1 ASP 73 HB3 0.09 0.02 0.07 -0.04 2.70 2.84 1bd6A1 PHE 74 H 0.12 0.65 -0.21 -0.55 8.34 8.35 1bd6A1 PHE 74 HA -0.42 -0.05 0.35 -0.75 4.62 3.74 1bd6A1 PHE 74 HB2 -0.62 0.20 0.13 -0.04 3.15 2.82 1bd6A1 PHE 74 HB3 -1.83 -0.03 -0.07 -0.04 3.06 1.10 1bd6A1 PHE 74 HD2 -0.30 0.03 -0.05 -0.04 7.28 6.92 1bd6A1 PHE 74 HE2 -0.35 -0.00 0.00 -0.04 7.38 6.99 1bd6A1 PHE 74 HZ -0.40 -0.11 0.02 -0.04 7.32 6.79 1bd6A1 PHE 75 H -0.24 0.50 -0.17 -0.55 8.34 7.88 1bd6A1 PHE 75 HA 0.00 0.14 0.85 -0.75 4.62 4.86 1bd6A1 PHE 75 HB2 0.10 -0.01 0.13 -0.04 3.15 3.33 1bd6A1 PHE 75 HB3 0.05 -0.07 0.16 -0.04 3.06 3.16 1bd6A1 PHE 75 HD2 0.07 0.09 0.02 -0.04 7.28 7.41 1bd6A1 PHE 75 HE2 0.18 -0.02 -0.22 -0.04 7.38 7.28 1bd6A1 PHE 75 HZ 0.49 -0.02 -0.20 -0.04 7.32 7.55 1bd6A1 LYS 76 H 0.01 0.30 -0.10 -0.55 8.42 8.08 1bd6A1 LYS 76 HA 0.06 0.02 0.54 -0.75 4.32 4.18 1bd6A1 LYS 76 HB2 0.06 0.03 -0.17 -0.04 1.87 1.75 1bd6A1 LYS 76 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1bd6A1 LYS 76 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 1bd6A1 LYS 76 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1bd6A1 LYS 76 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 1bd6A1 LYS 76 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.60 1bd6A1 LYS 76 HE2 0.03 -0.06 0.00 -0.04 2.99 2.92 1bd6A1 LYS 76 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.87 1bd6A1 LYS 77 H 0.01 0.46 0.03 -0.55 8.42 8.37 1bd6A1 LYS 77 HA -0.01 0.17 0.43 -0.75 4.32 4.16 1bd6A1 LYS 77 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1bd6A1 LYS 77 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 1bd6A1 LYS 77 HG2 0.02 -0.08 -0.45 -0.04 1.46 0.91 1bd6A1 LYS 77 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.30 1bd6A1 LYS 77 HD2 0.00 -0.09 -0.06 -0.04 1.69 1.51 1bd6A1 LYS 77 HD3 -0.00 0.15 -0.07 -0.04 1.68 1.72 1bd6A1 LYS 77 HE2 0.02 -0.10 -0.04 -0.04 2.99 2.83 1bd6A1 LYS 77 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.85