============================================================================= 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 -7.653 -2.673 4.624 -99.200 -91.000 HIS 26 0.900 0.399 8.330 -4.651 -99.200 -91.000 TYR 32 0.840 1.738 1.251 -8.662 -99.200 -91.000 TYR 33 0.840 6.394 2.485 -0.871 -99.200 -91.000 TYR 55 0.840 -2.897 -8.771 5.028 -99.200 -91.000 HIS 56 0.900 -6.597 -0.637 9.652 -99.200 -91.000 PHE 59 1.000 -6.582 -5.618 10.932 -99.200 -91.000 TRP 64 1.040 7.345 -7.085 7.154 -99.200 -91.000 TRP6 64 1.020 6.027 -8.811 6.141 -99.200 -91.000 TYR 67 0.840 8.237 -2.538 4.229 -99.200 -91.000 PHE 74 1.000 7.653 6.393 -0.602 -99.200 -91.000 PHE 75 1.000 2.671 8.787 -0.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqxA1 ALA 1 HA 0.17 -0.14 0.24 -0.75 4.34 3.85 1bqxA1 ALA 1 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1bqxA1 TYR 2 H 0.22 0.07 0.09 -0.55 8.29 8.13 1bqxA1 TYR 2 HA -0.05 0.16 0.61 -0.75 4.56 4.52 1bqxA1 TYR 2 HB2 -0.02 -0.11 0.01 -0.04 3.06 2.89 1bqxA1 TYR 2 HB3 -0.05 -0.03 -0.24 -0.04 2.98 2.62 1bqxA1 TYR 2 HD2 0.02 -0.04 -0.24 -0.04 7.15 6.84 1bqxA1 TYR 2 HE2 0.06 0.04 -0.07 -0.04 6.85 6.83 1bqxA1 VAL 3 H -0.03 0.84 0.24 -0.55 8.24 8.74 1bqxA1 VAL 3 HA 0.01 0.04 0.85 -0.75 4.13 4.27 1bqxA1 VAL 3 HB 0.01 0.05 0.01 -0.04 2.12 2.15 1bqxA1 VAL 3 HG13 0.06 0.07 0.04 -0.04 0.97 1.11 1bqxA1 VAL 3 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.62 1bqxA1 ILE 4 H -0.08 0.07 0.14 -0.55 8.25 7.83 1bqxA1 ILE 4 HA -0.18 0.03 0.45 -0.75 4.18 3.72 1bqxA1 ILE 4 HB -0.30 -0.04 0.01 -0.04 1.89 1.52 1bqxA1 ILE 4 HG12 -0.51 0.21 0.11 -0.04 1.49 1.27 1bqxA1 ILE 4 HG13 -0.23 -0.09 0.10 -0.04 1.21 0.95 1bqxA1 ILE 4 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.66 1bqxA1 ILE 4 HD13 -0.57 0.00 -0.24 -0.04 0.88 0.03 1bqxA1 THR 5 H -0.40 0.03 -0.08 -0.55 8.28 7.27 1bqxA1 THR 5 HA -0.83 0.18 0.62 -0.75 4.39 3.61 1bqxA1 THR 5 HB -1.05 0.00 0.11 -0.04 4.32 3.34 1bqxA1 THR 5 HG23 0.09 0.04 -0.16 -0.04 1.22 1.14 1bqxA1 GLU 6 H -1.03 0.18 0.13 -0.55 8.60 7.33 1bqxA1 GLU 6 HA -0.63 0.17 0.85 -0.75 4.29 3.93 1bqxA1 GLU 6 HB2 -1.13 0.04 -0.15 -0.04 2.09 0.81 1bqxA1 GLU 6 HB3 -2.13 0.04 0.11 -0.04 1.99 -0.04 1bqxA1 GLU 6 HG2 -0.06 0.04 -0.05 -0.04 2.34 2.23 1bqxA1 GLU 6 HG3 -0.14 -0.02 0.05 -0.04 2.34 2.19 1bqxA1 PRO 7 HA -0.08 0.18 0.44 -0.51 4.44 4.47 1bqxA1 PRO 7 HB2 -0.00 0.08 0.14 -0.04 2.28 2.46 1bqxA1 PRO 7 HB3 0.04 0.07 0.13 -0.04 2.02 2.21 1bqxA1 PRO 7 HG2 0.11 0.11 0.08 -0.04 2.03 2.30 1bqxA1 PRO 7 HG3 0.22 0.06 0.09 -0.04 2.03 2.36 1bqxA1 PRO 7 HD2 -0.48 -0.00 0.19 -0.04 3.68 3.34 1bqxA1 PRO 7 HD3 -0.78 0.13 0.22 -0.04 3.65 3.17 1bqxA1 CYS 8 H -0.25 0.18 -1.10 -0.55 8.50 6.78 1bqxA1 CYS 8 HA -0.11 0.16 0.62 -0.75 4.58 4.50 1bqxA1 CYS 8 HB2 -0.20 -0.05 -0.18 -0.04 2.97 2.50 1bqxA1 CYS 8 HB3 -0.30 -0.03 -0.25 -0.04 2.97 2.34 1bqxA1 ILE 9 H -0.17 0.33 0.12 -0.55 8.25 7.98 1bqxA1 ILE 9 HA -0.07 -0.06 0.36 -0.75 4.18 3.66 1bqxA1 ILE 9 HB -0.08 0.15 0.22 -0.04 1.89 2.14 1bqxA1 ILE 9 HG12 0.02 0.00 0.06 -0.04 1.49 1.53 1bqxA1 ILE 9 HG13 -0.07 -0.06 0.01 -0.04 1.21 1.06 1bqxA1 ILE 9 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1bqxA1 ILE 9 HD13 -0.23 -0.03 0.15 -0.04 0.88 0.73 1bqxA1 GLY 10 H -0.01 -0.00 0.05 -0.55 8.43 7.92 1bqxA1 GLY 10 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1bqxA1 GLY 10 HA3 -0.01 0.15 0.30 -0.51 4.01 3.94 1bqxA1 THR 11 H 0.01 -0.01 0.16 -0.55 8.28 7.89 1bqxA1 THR 11 HA 0.01 -0.07 0.49 -0.75 4.39 4.07 1bqxA1 THR 11 HB 0.01 0.06 0.05 -0.04 4.32 4.40 1bqxA1 THR 11 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1bqxA1 LYS 12 H 0.02 0.53 0.25 -0.55 8.42 8.67 1bqxA1 LYS 12 HA 0.05 0.00 0.30 -0.75 4.32 3.91 1bqxA1 LYS 12 HB2 0.02 -0.08 -0.17 -0.04 1.87 1.60 1bqxA1 LYS 12 HB3 0.03 0.10 0.24 -0.04 1.79 2.12 1bqxA1 LYS 12 HG2 0.03 -0.05 0.01 -0.04 1.46 1.42 1bqxA1 LYS 12 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 1bqxA1 LYS 12 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.60 1bqxA1 LYS 12 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 1bqxA1 LYS 12 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1bqxA1 LYS 12 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1bqxA1 CYS 13 H 0.06 0.05 0.06 -0.55 8.50 8.13 1bqxA1 CYS 13 HA 0.02 0.14 0.50 -0.75 4.58 4.49 1bqxA1 CYS 13 HB2 0.02 0.20 0.08 -0.04 2.97 3.22 1bqxA1 CYS 13 HB3 0.10 -0.17 0.04 -0.04 2.97 2.90 1bqxA1 ALA 14 H -0.02 0.21 -0.03 -0.55 8.40 8.02 1bqxA1 ALA 14 HA -0.14 0.00 0.42 -0.75 4.34 3.88 1bqxA1 ALA 14 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40 1bqxA1 SER 15 H -0.26 0.05 -0.17 -0.55 8.46 7.54 1bqxA1 SER 15 HA -0.11 0.16 0.40 -0.75 4.49 4.19 1bqxA1 SER 15 HB2 -0.10 -0.13 -0.02 -0.04 3.95 3.66 1bqxA1 SER 15 HB3 -0.09 0.16 -0.05 -0.04 3.93 3.91 1bqxA1 CYS 16 H -0.21 0.16 -0.02 -0.55 8.50 7.88 1bqxA1 CYS 16 HA -0.17 0.10 0.47 -0.75 4.58 4.22 1bqxA1 CYS 16 HB2 -0.15 -0.03 0.08 -0.04 2.97 2.83 1bqxA1 CYS 16 HB3 -0.14 0.09 0.03 -0.04 2.97 2.91 1bqxA1 VAL 17 H -0.22 0.67 -0.29 -0.55 8.24 7.84 1bqxA1 VAL 17 HA -0.31 0.20 0.77 -0.75 4.13 4.04 1bqxA1 VAL 17 HB -0.22 -0.02 0.01 -0.04 2.12 1.85 1bqxA1 VAL 17 HG13 -0.10 0.04 -0.05 -0.04 0.97 0.83 1bqxA1 VAL 17 HG23 -0.85 -0.03 -0.34 -0.04 0.95 -0.31 1bqxA1 GLU 18 H -0.12 0.21 0.05 -0.55 8.60 8.19 1bqxA1 GLU 18 HA -0.07 0.12 0.16 -0.75 4.29 3.74 1bqxA1 GLU 18 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 1bqxA1 GLU 18 HB3 -0.06 0.00 0.09 -0.04 1.99 1.98 1bqxA1 GLU 18 HG2 -0.07 0.02 -0.07 -0.04 2.34 2.19 1bqxA1 GLU 18 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 1bqxA1 VAL 19 H -0.10 0.35 -0.51 -0.55 8.24 7.42 1bqxA1 VAL 19 HA -0.06 0.22 0.77 -0.75 4.13 4.31 1bqxA1 VAL 19 HB -0.08 0.07 -0.16 -0.04 2.12 1.91 1bqxA1 VAL 19 HG13 -0.11 -0.03 -0.18 -0.04 0.97 0.61 1bqxA1 VAL 19 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.73 1bqxA1 CYS 20 H -0.10 0.26 0.11 -0.55 8.50 8.23 1bqxA1 CYS 20 HA -0.08 0.01 0.24 -0.75 4.58 4.00 1bqxA1 CYS 20 HB2 -0.10 0.04 0.06 -0.04 2.97 2.92 1bqxA1 CYS 20 HB3 -0.09 0.02 0.18 -0.04 2.97 3.03 1bqxA1 PRO 21 HA -0.04 0.14 0.37 -0.51 4.44 4.41 1bqxA1 PRO 21 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.22 1bqxA1 PRO 21 HB3 -0.03 0.09 0.10 -0.04 2.02 2.13 1bqxA1 PRO 21 HG2 -0.05 -0.02 0.10 -0.04 2.03 2.02 1bqxA1 PRO 21 HG3 -0.04 0.12 0.14 -0.04 2.03 2.20 1bqxA1 PRO 21 HD2 -0.06 -0.05 0.22 -0.04 3.68 3.75 1bqxA1 PRO 21 HD3 -0.06 0.23 0.28 -0.04 3.65 4.05 1bqxA1 VAL 22 H -0.04 -0.06 -0.42 -0.55 8.24 7.16 1bqxA1 VAL 22 HA -0.02 0.26 0.75 -0.75 4.13 4.36 1bqxA1 VAL 22 HB -0.02 0.03 0.02 -0.04 2.12 2.11 1bqxA1 VAL 22 HG13 -0.01 0.04 0.02 -0.04 0.97 0.97 1bqxA1 VAL 22 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1bqxA1 ASP 23 H -0.05 0.42 -0.23 -0.55 8.40 7.99 1bqxA1 ASP 23 HA -0.09 -0.02 0.34 -0.75 4.63 4.10 1bqxA1 ASP 23 HB2 -0.04 0.06 -0.01 -0.04 2.71 2.67 1bqxA1 ASP 23 HB3 -0.03 0.09 -0.09 -0.04 2.70 2.63 1bqxA1 CYS 24 H -0.12 -0.03 -0.17 -0.55 8.50 7.63 1bqxA1 CYS 24 HA -0.13 0.29 0.81 -0.75 4.58 4.79 1bqxA1 CYS 24 HB2 -0.05 -0.04 0.21 -0.04 2.97 3.04 1bqxA1 CYS 24 HB3 -0.04 0.22 -0.17 -0.04 2.97 2.94 1bqxA1 ILE 25 H -0.39 0.21 -0.23 -0.55 8.25 7.29 1bqxA1 ILE 25 HA -0.16 0.20 0.85 -0.75 4.18 4.32 1bqxA1 ILE 25 HB -0.01 0.12 0.07 -0.04 1.89 2.03 1bqxA1 ILE 25 HG12 -0.17 0.06 -0.03 -0.04 1.49 1.31 1bqxA1 ILE 25 HG13 -0.15 -0.25 0.04 -0.04 1.21 0.81 1bqxA1 ILE 25 HG23 -0.09 -0.05 -0.10 -0.04 0.93 0.66 1bqxA1 ILE 25 HD13 -0.12 0.04 0.08 -0.04 0.88 0.84 1bqxA1 HIS 26 H -0.01 0.76 0.32 -0.55 8.41 8.94 1bqxA1 HIS 26 HA 0.02 0.13 0.79 -0.75 4.63 4.82 1bqxA1 HIS 26 HB2 0.18 0.05 0.03 -0.04 3.26 3.49 1bqxA1 HIS 26 HB3 0.13 0.06 -0.03 -0.04 3.20 3.32 1bqxA1 HIS 26 HD2 -0.80 0.07 -0.15 -0.04 6.97 6.04 1bqxA1 HIS 26 HE1 -0.12 0.11 -0.01 -0.04 7.75 7.68 1bqxA1 GLU 27 H -0.08 0.17 0.14 -0.55 8.60 8.29 1bqxA1 GLU 27 HA -0.44 0.17 0.58 -0.75 4.29 3.84 1bqxA1 GLU 27 HB2 -0.15 0.03 0.10 -0.04 2.09 2.03 1bqxA1 GLU 27 HB3 -0.18 -0.11 -0.09 -0.04 1.99 1.56 1bqxA1 GLU 27 HG2 -0.92 0.01 -0.27 -0.04 2.34 1.12 1bqxA1 GLU 27 HG3 -1.02 -0.04 -0.13 -0.04 2.34 1.11 1bqxA1 GLY 28 H 0.01 0.76 0.15 -0.55 8.43 8.81 1bqxA1 GLY 28 HA2 0.08 0.21 0.71 -0.51 4.01 4.49 1bqxA1 GLY 28 HA3 0.16 0.05 0.37 -0.51 4.01 4.08 1bqxA1 GLU 29 H -0.01 0.20 -0.58 -0.55 8.60 7.66 1bqxA1 GLU 29 HA -0.02 0.07 0.28 -0.75 4.29 3.87 1bqxA1 GLU 29 HB2 0.03 0.02 -0.21 -0.04 2.09 1.88 1bqxA1 GLU 29 HB3 0.03 0.03 0.19 -0.04 1.99 2.20 1bqxA1 GLU 29 HG2 0.01 0.02 -0.02 -0.04 2.34 2.32 1bqxA1 GLU 29 HG3 0.01 0.01 -0.02 -0.04 2.34 2.31 1bqxA1 ASP 30 H 0.04 0.73 0.17 -0.55 8.40 8.80 1bqxA1 ASP 30 HA 0.01 0.04 0.40 -0.75 4.63 4.33 1bqxA1 ASP 30 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 1bqxA1 ASP 30 HB3 0.05 0.11 0.14 -0.04 2.70 2.97 1bqxA1 GLN 31 H 0.01 0.20 -0.23 -0.55 8.47 7.90 1bqxA1 GLN 31 HA 0.00 0.12 0.72 -0.75 4.36 4.45 1bqxA1 GLN 31 HB2 -0.14 0.11 -0.13 -0.04 2.15 1.94 1bqxA1 GLN 31 HB3 -0.05 -0.06 -0.29 -0.04 2.02 1.58 1bqxA1 GLN 31 HG2 0.04 -0.06 -0.08 -0.04 2.40 2.26 1bqxA1 GLN 31 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.33 1bqxA1 GLN 31 HE21 -0.56 0.41 -0.22 -0.04 6.97 6.56 1bqxA1 GLN 31 HE22 -0.87 -0.04 -0.08 -0.04 7.69 6.66 1bqxA1 TYR 32 H 0.11 0.11 0.05 -0.55 8.29 8.00 1bqxA1 TYR 32 HA -0.01 0.23 0.59 -0.75 4.56 4.62 1bqxA1 TYR 32 HB2 -0.11 -0.08 0.00 -0.04 3.06 2.83 1bqxA1 TYR 32 HB3 -0.10 0.02 -0.08 -0.04 2.98 2.78 1bqxA1 TYR 32 HD2 -0.07 -0.07 -0.30 -0.04 7.15 6.66 1bqxA1 TYR 32 HE2 -0.04 0.20 -0.14 -0.04 6.85 6.83 1bqxA1 TYR 33 H 0.08 0.66 0.31 -0.55 8.29 8.79 1bqxA1 TYR 33 HA -0.03 0.02 0.71 -0.75 4.56 4.51 1bqxA1 TYR 33 HB2 -0.24 0.13 -0.01 -0.04 3.06 2.91 1bqxA1 TYR 33 HB3 -0.07 0.05 -0.07 -0.04 2.98 2.85 1bqxA1 TYR 33 HD2 -0.18 0.00 -0.12 -0.04 7.15 6.81 1bqxA1 TYR 33 HE2 0.14 -0.02 -0.05 -0.04 6.85 6.88 1bqxA1 ILE 34 H 0.05 0.11 0.19 -0.55 8.25 8.05 1bqxA1 ILE 34 HA 0.00 0.28 0.93 -0.75 4.18 4.64 1bqxA1 ILE 34 HB 0.02 -0.10 0.20 -0.04 1.89 1.98 1bqxA1 ILE 34 HG12 -0.04 -0.00 -0.06 -0.04 1.49 1.34 1bqxA1 ILE 34 HG13 -0.03 -0.07 -0.12 -0.04 1.21 0.94 1bqxA1 ILE 34 HG23 0.02 0.00 -0.20 -0.04 0.93 0.72 1bqxA1 ILE 34 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 1bqxA1 ASP 35 H -0.05 0.64 0.32 -0.55 8.40 8.77 1bqxA1 ASP 35 HA 0.31 0.31 0.78 -0.75 4.63 5.27 1bqxA1 ASP 35 HB2 -0.58 0.10 0.15 -0.04 2.71 2.34 1bqxA1 ASP 35 HB3 -0.07 -0.15 0.22 -0.04 2.70 2.66 1bqxA1 PRO 36 HA 0.05 0.04 0.36 -0.51 4.44 4.38 1bqxA1 PRO 36 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 1bqxA1 PRO 36 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 1bqxA1 PRO 36 HG2 0.10 0.01 0.04 -0.04 2.03 2.14 1bqxA1 PRO 36 HG3 0.10 0.08 0.03 -0.04 2.03 2.20 1bqxA1 PRO 36 HD2 0.25 0.20 0.06 -0.04 3.68 4.14 1bqxA1 PRO 36 HD3 0.18 0.29 0.16 -0.04 3.65 4.23 1bqxA1 ASP 37 H 0.10 0.10 -0.28 -0.55 8.40 7.77 1bqxA1 ASP 37 HA 0.04 0.15 0.36 -0.75 4.63 4.44 1bqxA1 ASP 37 HB2 0.08 0.01 0.02 -0.04 2.71 2.79 1bqxA1 ASP 37 HB3 0.05 0.03 0.07 -0.04 2.70 2.82 1bqxA1 VAL 38 H 0.03 0.02 -0.37 -0.55 8.24 7.37 1bqxA1 VAL 38 HA 0.01 0.19 0.79 -0.75 4.13 4.36 1bqxA1 VAL 38 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1bqxA1 VAL 38 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1bqxA1 VAL 38 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 1bqxA1 CYS 39 H 0.02 0.48 0.01 -0.55 8.50 8.46 1bqxA1 CYS 39 HA -0.00 -0.12 0.42 -0.75 4.58 4.12 1bqxA1 CYS 39 HB2 0.02 0.04 0.09 -0.04 2.97 3.08 1bqxA1 CYS 39 HB3 0.05 0.15 0.22 -0.04 2.97 3.35 1bqxA1 ILE 40 H 0.00 0.02 0.14 -0.55 8.25 7.86 1bqxA1 ILE 40 HA 0.03 0.26 0.49 -0.75 4.18 4.20 1bqxA1 ILE 40 HB 0.01 0.03 0.16 -0.04 1.89 2.05 1bqxA1 ILE 40 HG12 -0.01 -0.07 0.08 -0.04 1.49 1.45 1bqxA1 ILE 40 HG13 -0.01 -0.09 -0.05 -0.04 1.21 1.01 1bqxA1 ILE 40 HG23 0.00 0.06 0.00 -0.04 0.93 0.96 1bqxA1 ILE 40 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1bqxA1 ASP 41 H 0.08 0.26 -0.62 -0.55 8.40 7.58 1bqxA1 ASP 41 HA 0.25 -0.06 0.28 -0.75 4.63 4.34 1bqxA1 ASP 41 HB2 0.09 0.04 -0.21 -0.04 2.71 2.59 1bqxA1 ASP 41 HB3 0.12 -0.02 0.18 -0.04 2.70 2.94 1bqxA1 CYS 42 H -0.04 -0.09 -0.15 -0.55 8.50 7.68 1bqxA1 CYS 42 HA -0.09 0.31 0.79 -0.75 4.58 4.84 1bqxA1 CYS 42 HB2 -0.08 0.08 0.15 -0.04 2.97 3.08 1bqxA1 CYS 42 HB3 -0.06 0.10 -0.04 -0.04 2.97 2.94 1bqxA1 GLY 43 H -0.17 0.15 0.11 -0.55 8.43 7.97 1bqxA1 GLY 43 HA2 -0.58 0.13 0.60 -0.51 4.01 3.65 1bqxA1 GLY 43 HA3 -0.27 0.15 0.28 -0.51 4.01 3.66 1bqxA1 ALA 44 H -0.16 0.06 0.05 -0.55 8.40 7.80 1bqxA1 ALA 44 HA -0.09 0.22 0.45 -0.75 4.34 4.17 1bqxA1 ALA 44 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1bqxA1 CYS 45 H -0.13 0.07 -0.06 -0.55 8.50 7.84 1bqxA1 CYS 45 HA -0.10 0.10 0.23 -0.75 4.58 4.06 1bqxA1 CYS 45 HB2 -0.10 0.05 -0.03 -0.04 2.97 2.84 1bqxA1 CYS 45 HB3 -0.11 0.01 0.01 -0.04 2.97 2.84 1bqxA1 GLU 46 H -0.13 0.06 -0.37 -0.55 8.60 7.61 1bqxA1 GLU 46 HA -0.10 -0.07 0.43 -0.75 4.29 3.80 1bqxA1 GLU 46 HB2 -0.07 0.08 0.06 -0.04 2.09 2.12 1bqxA1 GLU 46 HB3 -0.09 0.04 0.01 -0.04 1.99 1.90 1bqxA1 GLU 46 HG2 0.03 0.09 -0.01 -0.04 2.34 2.41 1bqxA1 GLU 46 HG3 -0.00 0.08 -0.24 -0.04 2.34 2.13 1bqxA1 ALA 47 H -0.08 0.21 -0.27 -0.55 8.40 7.71 1bqxA1 ALA 47 HA -0.02 0.04 0.35 -0.75 4.34 3.96 1bqxA1 ALA 47 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1bqxA1 VAL 48 H -0.07 0.34 -0.39 -0.55 8.24 7.57 1bqxA1 VAL 48 HA -0.05 0.09 0.53 -0.75 4.13 3.95 1bqxA1 VAL 48 HB -0.09 -0.04 -0.02 -0.04 2.12 1.93 1bqxA1 VAL 48 HG13 -0.09 -0.03 -0.30 -0.04 0.97 0.51 1bqxA1 VAL 48 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 1bqxA1 CYS 49 H -0.07 0.47 -0.03 -0.55 8.50 8.32 1bqxA1 CYS 49 HA -0.07 -0.01 0.43 -0.75 4.58 4.18 1bqxA1 CYS 49 HB2 -0.09 -0.02 0.10 -0.04 2.97 2.92 1bqxA1 CYS 49 HB3 -0.07 -0.05 0.26 -0.04 2.97 3.06 1bqxA1 PRO 50 HA -0.02 0.15 0.13 -0.51 4.44 4.20 1bqxA1 PRO 50 HB2 -0.02 0.01 0.19 -0.04 2.28 2.43 1bqxA1 PRO 50 HB3 -0.02 0.07 0.14 -0.04 2.02 2.16 1bqxA1 PRO 50 HG2 -0.02 0.03 -0.03 -0.04 2.03 1.97 1bqxA1 PRO 50 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1bqxA1 PRO 50 HD2 -0.05 -0.03 0.14 -0.04 3.68 3.70 1bqxA1 PRO 50 HD3 -0.05 0.26 0.31 -0.04 3.65 4.13 1bqxA1 VAL 51 H -0.02 0.11 -0.85 -0.55 8.24 6.93 1bqxA1 VAL 51 HA 0.01 0.16 0.77 -0.75 4.13 4.32 1bqxA1 VAL 51 HB 0.00 0.04 0.02 -0.04 2.12 2.14 1bqxA1 VAL 51 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1bqxA1 VAL 51 HG23 -0.02 0.03 -0.36 -0.04 0.95 0.56 1bqxA1 SER 52 H -0.01 0.24 0.07 -0.55 8.46 8.21 1bqxA1 SER 52 HA -0.01 -0.01 0.41 -0.75 4.49 4.14 1bqxA1 SER 52 HB2 0.10 0.19 0.30 -0.04 3.95 4.50 1bqxA1 SER 52 HB3 0.15 -0.06 0.06 -0.04 3.93 4.04 1bqxA1 ALA 53 H -0.16 -0.11 0.13 -0.55 8.40 7.72 1bqxA1 ALA 53 HA 0.10 0.19 0.58 -0.75 4.34 4.45 1bqxA1 ALA 53 HB3 -0.07 0.01 -0.23 -0.04 1.41 1.07 1bqxA1 ILE 54 H -0.30 -0.08 0.12 -0.55 8.25 7.44 1bqxA1 ILE 54 HA -0.20 0.28 0.56 -0.75 4.18 4.07 1bqxA1 ILE 54 HB -0.12 -0.09 0.04 -0.04 1.89 1.68 1bqxA1 ILE 54 HG12 -0.14 0.02 -0.16 -0.04 1.49 1.17 1bqxA1 ILE 54 HG13 -0.14 -0.04 -0.01 -0.04 1.21 0.97 1bqxA1 ILE 54 HG23 0.00 -0.02 -0.43 -0.04 0.93 0.45 1bqxA1 ILE 54 HD13 -0.10 -0.02 -0.26 -0.04 0.88 0.47 1bqxA1 TYR 55 H -0.09 0.60 0.28 -0.55 8.29 8.53 1bqxA1 TYR 55 HA 0.15 0.12 0.79 -0.75 4.56 4.86 1bqxA1 TYR 55 HB2 0.13 0.07 -0.05 -0.04 3.06 3.18 1bqxA1 TYR 55 HB3 0.20 -0.05 -0.01 -0.04 2.98 3.08 1bqxA1 TYR 55 HD2 0.22 -0.00 -0.07 -0.04 7.15 7.26 1bqxA1 TYR 55 HE2 0.14 0.03 -0.13 -0.04 6.85 6.85 1bqxA1 HIS 56 H -0.10 0.13 0.13 -0.55 8.41 8.03 1bqxA1 HIS 56 HA -0.78 0.21 0.56 -0.75 4.63 3.87 1bqxA1 HIS 56 HB2 -1.47 0.04 0.13 -0.04 3.26 1.92 1bqxA1 HIS 56 HB3 -1.50 -0.14 0.08 -0.04 3.20 1.59 1bqxA1 HIS 56 HD2 -0.69 -0.11 -0.20 -0.04 6.97 5.93 1bqxA1 HIS 56 HE1 -0.13 0.00 0.04 -0.04 7.75 7.62 1bqxA1 GLU 57 H -0.77 0.84 0.40 -0.55 8.60 8.53 1bqxA1 GLU 57 HA -0.09 0.07 0.40 -0.75 4.29 3.91 1bqxA1 GLU 57 HB2 -0.10 -0.02 0.07 -0.04 2.09 2.01 1bqxA1 GLU 57 HB3 -0.20 0.05 0.11 -0.04 1.99 1.90 1bqxA1 GLU 57 HG2 -0.84 -0.04 0.21 -0.04 2.34 1.64 1bqxA1 GLU 57 HG3 -0.20 -0.01 -0.04 -0.04 2.34 2.04 1bqxA1 ASP 58 H -0.38 0.11 -0.18 -0.55 8.40 7.40 1bqxA1 ASP 58 HA 0.07 0.08 0.42 -0.75 4.63 4.45 1bqxA1 ASP 58 HB2 0.14 0.01 0.07 -0.04 2.71 2.90 1bqxA1 ASP 58 HB3 0.26 -0.04 0.01 -0.04 2.70 2.89 1bqxA1 PHE 59 H 0.09 0.25 -0.47 -0.55 8.34 7.65 1bqxA1 PHE 59 HA 0.04 0.04 0.20 -0.75 4.62 4.15 1bqxA1 PHE 59 HB2 0.13 0.01 0.08 -0.04 3.15 3.33 1bqxA1 PHE 59 HB3 0.04 -0.00 -0.03 -0.04 3.06 3.03 1bqxA1 PHE 59 HD2 0.09 -0.02 -0.09 -0.04 7.28 7.22 1bqxA1 PHE 59 HE2 0.02 0.02 -0.02 -0.04 7.38 7.37 1bqxA1 PHE 59 HZ -0.05 0.03 -0.01 -0.04 7.32 7.24 1bqxA1 VAL 60 H 0.20 0.44 -0.20 -0.55 8.24 8.12 1bqxA1 VAL 60 HA 0.31 -0.01 0.37 -0.75 4.13 4.04 1bqxA1 VAL 60 HB 0.17 0.12 0.01 -0.04 2.12 2.37 1bqxA1 VAL 60 HG13 0.37 -0.01 -0.30 -0.04 0.97 0.99 1bqxA1 VAL 60 HG23 0.22 0.03 -0.12 -0.04 0.95 1.04 1bqxA1 PRO 61 HA 0.03 0.14 0.40 -0.51 4.44 4.50 1bqxA1 PRO 61 HB2 -0.21 -0.15 0.06 -0.04 2.28 1.94 1bqxA1 PRO 61 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 1bqxA1 PRO 61 HG2 -0.24 0.01 0.11 -0.04 2.03 1.87 1bqxA1 PRO 61 HG3 -0.06 0.12 0.14 -0.04 2.03 2.18 1bqxA1 PRO 61 HD2 0.33 0.01 0.20 -0.04 3.68 4.18 1bqxA1 PRO 61 HD3 0.15 0.25 0.26 -0.04 3.65 4.26 1bqxA1 GLU 62 H 0.02 0.22 0.19 -0.55 8.60 8.48 1bqxA1 GLU 62 HA 0.06 0.11 0.44 -0.75 4.29 4.14 1bqxA1 GLU 62 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.21 1bqxA1 GLU 62 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 1bqxA1 GLU 62 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 1bqxA1 GLU 62 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 1bqxA1 GLU 63 H -0.05 0.10 -0.19 -0.55 8.60 7.92 1bqxA1 GLU 63 HA 0.03 0.08 0.43 -0.75 4.29 4.07 1bqxA1 GLU 63 HB2 -0.39 0.00 0.02 -0.04 2.09 1.67 1bqxA1 GLU 63 HB3 -0.08 0.04 0.04 -0.04 1.99 1.95 1bqxA1 GLU 63 HG2 -0.14 0.05 0.04 -0.04 2.34 2.24 1bqxA1 GLU 63 HG3 -0.07 0.00 0.06 -0.04 2.34 2.29 1bqxA1 TRP 64 H 0.20 0.39 -0.34 -0.55 7.97 7.67 1bqxA1 TRP 64 HA 0.22 0.07 0.63 -0.75 4.62 4.79 1bqxA1 TRP 64 HB2 0.14 0.14 0.05 -0.04 3.23 3.52 1bqxA1 TRP 64 HB3 0.26 -0.04 0.09 -0.04 3.23 3.51 1bqxA1 TRP 64 HD1 0.23 0.11 -0.30 -0.04 7.22 7.22 1bqxA1 TRP 64 HE1 0.15 0.03 -0.05 -0.04 10.20 10.30 1bqxA1 TRP 64 HE3 0.10 0.06 0.04 -0.04 7.59 7.75 1bqxA1 TRP 64 HZ2 0.06 0.03 0.01 -0.04 7.44 7.50 1bqxA1 TRP 64 HZ3 0.09 0.07 0.05 -0.04 7.13 7.30 1bqxA1 TRP 64 HH2 0.04 0.05 0.05 -0.04 7.19 7.29 1bqxA1 LYS 65 H 0.20 0.29 -0.13 -0.55 8.42 8.23 1bqxA1 LYS 65 HA 0.16 0.09 0.44 -0.75 4.32 4.25 1bqxA1 LYS 65 HB2 0.09 0.18 0.18 -0.04 1.87 2.27 1bqxA1 LYS 65 HB3 0.08 -0.05 0.04 -0.04 1.79 1.81 1bqxA1 LYS 65 HG2 0.11 0.10 -0.44 -0.04 1.46 1.19 1bqxA1 LYS 65 HG3 0.07 -0.09 0.01 -0.04 1.46 1.41 1bqxA1 LYS 65 HD2 0.07 -0.16 0.03 -0.04 1.69 1.59 1bqxA1 LYS 65 HD3 0.11 0.15 0.01 -0.04 1.68 1.90 1bqxA1 LYS 65 HE2 0.06 -0.16 0.02 -0.04 2.99 2.87 1bqxA1 LYS 65 HE3 0.07 -0.01 0.06 -0.04 2.99 3.07 1bqxA1 SER 66 H 0.11 0.31 -0.39 -0.55 8.46 7.95 1bqxA1 SER 66 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1bqxA1 SER 66 HB2 -0.16 0.02 0.05 -0.04 3.95 3.83 1bqxA1 SER 66 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.86 1bqxA1 TYR 67 H 0.18 0.53 -0.29 -0.55 8.29 8.15 1bqxA1 TYR 67 HA 0.12 0.00 0.48 -0.75 4.56 4.41 1bqxA1 TYR 67 HB2 0.04 0.20 0.16 -0.04 3.06 3.42 1bqxA1 TYR 67 HB3 0.04 -0.02 0.03 -0.04 2.98 2.99 1bqxA1 TYR 67 HD2 0.03 -0.01 0.07 -0.04 7.15 7.21 1bqxA1 TYR 67 HE2 -0.17 -0.05 -0.02 -0.04 6.85 6.57 1bqxA1 ILE 68 H 0.18 0.36 -0.19 -0.55 8.25 8.05 1bqxA1 ILE 68 HA 0.13 0.01 0.54 -0.75 4.18 4.11 1bqxA1 ILE 68 HB 0.10 0.17 0.26 -0.04 1.89 2.38 1bqxA1 ILE 68 HG12 0.06 0.21 0.14 -0.04 1.49 1.85 1bqxA1 ILE 68 HG13 0.03 -0.09 0.08 -0.04 1.21 1.19 1bqxA1 ILE 68 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1bqxA1 ILE 68 HD13 0.15 0.02 -0.06 -0.04 0.88 0.95 1bqxA1 GLN 69 H 0.08 0.58 -0.05 -0.55 8.47 8.54 1bqxA1 GLN 69 HA 0.05 0.01 0.43 -0.75 4.36 4.10 1bqxA1 GLN 69 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1bqxA1 GLN 69 HB3 0.02 0.15 0.17 -0.04 2.02 2.32 1bqxA1 GLN 69 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1bqxA1 GLN 69 HG3 -0.00 -0.01 -0.06 -0.04 2.39 2.28 1bqxA1 GLN 69 HE21 0.02 -0.05 0.12 -0.04 6.97 7.01 1bqxA1 GLN 69 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 1bqxA1 LYS 70 H 0.09 0.56 -0.14 -0.55 8.42 8.37 1bqxA1 LYS 70 HA -0.00 0.01 0.36 -0.75 4.32 3.94 1bqxA1 LYS 70 HB2 0.04 0.06 0.10 -0.04 1.87 2.02 1bqxA1 LYS 70 HB3 0.29 0.07 0.15 -0.04 1.79 2.25 1bqxA1 LYS 70 HG2 0.18 -0.02 -0.03 -0.04 1.46 1.55 1bqxA1 LYS 70 HG3 0.20 -0.01 -0.17 -0.04 1.46 1.43 1bqxA1 LYS 70 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 1bqxA1 LYS 70 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 1bqxA1 LYS 70 HE2 -0.47 0.01 -0.02 -0.04 2.99 2.46 1bqxA1 LYS 70 HE3 -0.84 -0.01 -0.02 -0.04 2.99 2.08 1bqxA1 ASN 71 H 0.27 0.75 -0.04 -0.55 8.53 8.97 1bqxA1 ASN 71 HA 0.42 -0.04 0.49 -0.75 4.76 4.89 1bqxA1 ASN 71 HB2 0.22 0.12 0.29 -0.04 2.88 3.46 1bqxA1 ASN 71 HB3 0.27 0.09 0.16 -0.04 2.79 3.27 1bqxA1 ASN 71 HD21 0.34 0.56 0.12 -0.04 7.03 8.02 1bqxA1 ASN 71 HD22 0.07 -0.11 -0.00 -0.04 7.74 7.66 1bqxA1 ARG 72 H 0.14 0.63 -0.13 -0.55 8.46 8.55 1bqxA1 ARG 72 HA 0.16 -0.09 0.47 -0.75 4.34 4.12 1bqxA1 ARG 72 HB2 0.08 0.10 0.18 -0.04 1.90 2.23 1bqxA1 ARG 72 HB3 0.06 0.14 0.25 -0.04 1.80 2.21 1bqxA1 ARG 72 HG2 0.04 0.01 -0.01 -0.04 1.67 1.67 1bqxA1 ARG 72 HG3 0.07 -0.06 0.04 -0.04 1.67 1.68 1bqxA1 ARG 72 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1bqxA1 ARG 72 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 1bqxA1 ASP 73 H 0.04 0.63 -0.03 -0.55 8.40 8.49 1bqxA1 ASP 73 HA -0.03 0.05 0.26 -0.75 4.63 4.14 1bqxA1 ASP 73 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.73 1bqxA1 ASP 73 HB3 -0.07 0.08 0.22 -0.04 2.70 2.89 1bqxA1 PHE 74 H -0.07 0.59 -0.19 -0.55 8.34 8.12 1bqxA1 PHE 74 HA -0.46 -0.04 0.33 -0.75 4.62 3.70 1bqxA1 PHE 74 HB2 -0.82 0.18 0.11 -0.04 3.15 2.58 1bqxA1 PHE 74 HB3 -2.31 -0.04 -0.11 -0.04 3.06 0.56 1bqxA1 PHE 74 HD2 -0.49 0.05 -0.12 -0.04 7.28 6.68 1bqxA1 PHE 74 HE2 -0.73 -0.03 -0.04 -0.04 7.38 6.54 1bqxA1 PHE 74 HZ -0.56 -0.06 0.01 -0.04 7.32 6.67 1bqxA1 PHE 75 H -0.34 0.30 -0.26 -0.55 8.34 7.49 1bqxA1 PHE 75 HA 0.00 0.10 0.60 -0.75 4.62 4.57 1bqxA1 PHE 75 HB2 0.02 0.04 0.04 -0.04 3.15 3.20 1bqxA1 PHE 75 HB3 -0.04 -0.03 0.08 -0.04 3.06 3.02 1bqxA1 PHE 75 HD2 -0.05 0.07 0.00 -0.04 7.28 7.27 1bqxA1 PHE 75 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.12 1bqxA1 PHE 75 HZ -0.07 -0.04 -0.16 -0.04 7.32 7.01 1bqxA1 LYS 76 H 0.03 0.31 -0.12 -0.55 8.42 8.08 1bqxA1 LYS 76 HA 0.05 0.05 0.72 -0.75 4.32 4.39 1bqxA1 LYS 76 HB2 0.03 0.04 0.04 -0.04 1.87 1.93 1bqxA1 LYS 76 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1bqxA1 LYS 76 HG2 0.04 -0.06 0.00 -0.04 1.46 1.40 1bqxA1 LYS 76 HG3 0.05 0.00 0.03 -0.04 1.46 1.50 1bqxA1 LYS 76 HD2 0.09 0.05 -0.02 -0.04 1.69 1.77 1bqxA1 LYS 76 HD3 0.07 -0.07 0.00 -0.04 1.68 1.64 1bqxA1 LYS 76 HE2 0.11 -0.04 -0.06 -0.04 2.99 2.96 1bqxA1 LYS 76 HE3 0.16 -0.05 -0.26 -0.04 2.99 2.80 1bqxA1 LYS 77 H 0.01 0.56 -0.20 -0.55 8.42 8.24 1bqxA1 LYS 77 HA -0.04 0.10 0.46 -0.75 4.32 4.08 1bqxA1 LYS 77 HB2 -0.10 0.30 -0.59 -0.04 1.87 1.44 1bqxA1 LYS 77 HB3 -0.06 0.02 -0.09 -0.04 1.79 1.62 1bqxA1 LYS 77 HG2 -0.12 -0.00 -0.02 -0.04 1.46 1.27 1bqxA1 LYS 77 HG3 -0.07 -0.09 0.02 -0.04 1.46 1.28 1bqxA1 LYS 77 HD2 -0.09 -0.09 0.00 -0.04 1.69 1.47 1bqxA1 LYS 77 HD3 -0.07 -0.03 0.06 -0.04 1.68 1.60 1bqxA1 LYS 77 HE2 -0.19 -0.03 -0.10 -0.04 2.99 2.64 1bqxA1 LYS 77 HE3 -0.12 -0.12 -0.02 -0.04 2.99 2.70