============================================================================= 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 -4.363 0.712 7.056 -99.200 -91.000 HIS 26 0.900 10.390 -0.456 0.905 -99.200 -91.000 TYR 32 0.840 6.482 4.475 -5.939 -99.200 -91.000 TYR 33 0.840 4.201 -3.821 -5.257 -99.200 -91.000 TYR 55 0.840 -9.249 0.448 -0.161 -99.200 -91.000 HIS 56 0.900 -5.880 -4.401 8.042 -99.200 -91.000 PHE 59 1.000 -10.533 -2.761 7.060 -99.200 -91.000 TRP 64 1.040 -7.379 -6.210 -6.428 -99.200 -91.000 TRP6 64 1.020 -9.109 -4.555 -6.289 -99.200 -91.000 TYR 67 0.840 -1.412 -6.009 -7.093 -99.200 -91.000 PHE 74 1.000 8.159 -6.581 -5.598 -99.200 -91.000 PHE 75 1.000 8.876 -4.660 -0.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bc6A12 ALA 1 HA 0.00 0.11 0.16 -0.75 4.34 3.85 1bc6A12 ALA 1 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 1bc6A12 TYR 2 H 0.19 0.09 0.08 -0.55 8.29 8.10 1bc6A12 TYR 2 HA -0.01 0.10 0.63 -0.75 4.56 4.53 1bc6A12 TYR 2 HB2 0.02 -0.07 0.07 -0.04 3.06 3.04 1bc6A12 TYR 2 HB3 0.02 0.03 -0.18 -0.04 2.98 2.80 1bc6A12 TYR 2 HD2 0.06 -0.01 -0.27 -0.04 7.15 6.89 1bc6A12 TYR 2 HE2 0.07 0.11 -0.16 -0.04 6.85 6.84 1bc6A12 VAL 3 H 0.04 0.76 0.25 -0.55 8.24 8.74 1bc6A12 VAL 3 HA 0.06 0.07 0.80 -0.75 4.13 4.30 1bc6A12 VAL 3 HB 0.00 0.12 -0.05 -0.04 2.12 2.16 1bc6A12 VAL 3 HG13 0.02 0.02 0.10 -0.04 0.97 1.06 1bc6A12 VAL 3 HG23 -0.08 0.02 -0.33 -0.04 0.95 0.52 1bc6A12 ILE 4 H 0.01 0.08 0.13 -0.55 8.25 7.92 1bc6A12 ILE 4 HA -0.06 0.07 0.32 -0.75 4.18 3.76 1bc6A12 ILE 4 HB 0.04 -0.05 0.14 -0.04 1.89 1.98 1bc6A12 ILE 4 HG12 0.03 0.12 -0.11 -0.04 1.49 1.49 1bc6A12 ILE 4 HG13 -0.22 -0.16 -0.16 -0.04 1.21 0.63 1bc6A12 ILE 4 HG23 -0.26 0.02 -0.18 -0.04 0.93 0.47 1bc6A12 ILE 4 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.62 1bc6A12 THR 5 H -0.26 0.03 0.03 -0.55 8.28 7.53 1bc6A12 THR 5 HA -0.32 0.14 0.63 -0.75 4.39 4.09 1bc6A12 THR 5 HB -0.83 -0.03 0.12 -0.04 4.32 3.53 1bc6A12 THR 5 HG23 0.36 0.03 -0.07 -0.04 1.22 1.50 1bc6A12 GLU 6 H -0.58 0.22 0.21 -0.55 8.60 7.90 1bc6A12 GLU 6 HA -0.63 0.14 0.81 -0.75 4.29 3.85 1bc6A12 GLU 6 HB2 -1.80 0.07 -0.26 -0.04 2.09 0.06 1bc6A12 GLU 6 HB3 -1.90 0.05 0.03 -0.04 1.99 0.13 1bc6A12 GLU 6 HG2 -0.30 0.02 -0.03 -0.04 2.34 1.99 1bc6A12 GLU 6 HG3 -0.29 0.01 -0.18 -0.04 2.34 1.84 1bc6A12 PRO 7 HA -0.13 0.12 0.35 -0.51 4.44 4.28 1bc6A12 PRO 7 HB2 -0.12 0.06 0.06 -0.04 2.28 2.23 1bc6A12 PRO 7 HB3 -0.06 0.06 0.18 -0.04 2.02 2.15 1bc6A12 PRO 7 HG2 -0.01 0.23 0.04 -0.04 2.03 2.25 1bc6A12 PRO 7 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1bc6A12 PRO 7 HD2 -0.30 0.00 0.28 -0.04 3.68 3.63 1bc6A12 PRO 7 HD3 -0.42 0.14 0.17 -0.04 3.65 3.50 1bc6A12 CYS 8 H -0.22 0.18 -0.64 -0.55 8.50 7.27 1bc6A12 CYS 8 HA -0.12 0.18 0.59 -0.75 4.58 4.48 1bc6A12 CYS 8 HB2 -0.13 0.06 -0.05 -0.04 2.97 2.81 1bc6A12 CYS 8 HB3 -0.14 -0.01 -0.07 -0.04 2.97 2.71 1bc6A12 ILE 9 H -0.17 0.51 0.20 -0.55 8.25 8.25 1bc6A12 ILE 9 HA -0.08 -0.11 0.19 -0.75 4.18 3.44 1bc6A12 ILE 9 HB -0.08 0.04 0.18 -0.04 1.89 2.00 1bc6A12 ILE 9 HG12 -0.23 0.02 0.28 -0.04 1.49 1.52 1bc6A12 ILE 9 HG13 -0.10 -0.00 0.13 -0.04 1.21 1.20 1bc6A12 ILE 9 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1bc6A12 ILE 9 HD13 -0.06 -0.01 0.05 -0.04 0.88 0.82 1bc6A12 GLY 10 H -0.04 0.37 0.12 -0.55 8.43 8.33 1bc6A12 GLY 10 HA2 -0.03 0.01 0.45 -0.51 4.01 3.93 1bc6A12 GLY 10 HA3 -0.05 0.11 0.75 -0.51 4.01 4.32 1bc6A12 THR 11 H -0.10 0.49 0.14 -0.55 8.28 8.26 1bc6A12 THR 11 HA -0.23 -0.19 0.45 -0.75 4.39 3.67 1bc6A12 THR 11 HB -0.22 0.22 0.43 -0.04 4.32 4.71 1bc6A12 THR 11 HG23 -0.83 -0.04 -0.03 -0.04 1.22 0.28 1bc6A12 LYS 12 H -0.14 0.08 0.12 -0.55 8.42 7.93 1bc6A12 LYS 12 HA -0.09 0.11 0.10 -0.75 4.32 3.69 1bc6A12 LYS 12 HB2 -0.09 0.03 0.14 -0.04 1.87 1.90 1bc6A12 LYS 12 HB3 -0.09 -0.15 0.17 -0.04 1.79 1.67 1bc6A12 LYS 12 HG2 -0.06 -0.01 -0.19 -0.04 1.46 1.16 1bc6A12 LYS 12 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.36 1bc6A12 LYS 12 HD2 -0.06 -0.10 0.02 -0.04 1.69 1.51 1bc6A12 LYS 12 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.54 1bc6A12 LYS 12 HE2 -0.06 -0.05 0.03 -0.04 2.99 2.87 1bc6A12 LYS 12 HE3 -0.07 -0.00 0.06 -0.04 2.99 2.93 1bc6A12 ASP 13 H -0.12 -0.00 -0.07 -0.55 8.40 7.66 1bc6A12 ASP 13 HA -0.07 0.19 0.76 -0.75 4.63 4.76 1bc6A12 ASP 13 HB2 -0.06 0.17 -0.28 -0.04 2.71 2.50 1bc6A12 ASP 13 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.59 1bc6A12 ALA 14 H -0.06 0.11 0.13 -0.55 8.40 8.04 1bc6A12 ALA 14 HA -0.04 0.10 0.22 -0.75 4.34 3.87 1bc6A12 ALA 14 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1bc6A12 SER 15 H -0.03 0.19 0.09 -0.55 8.46 8.17 1bc6A12 SER 15 HA 0.00 0.16 0.49 -0.75 4.49 4.39 1bc6A12 SER 15 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 1bc6A12 SER 15 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 1bc6A12 CYS 16 H -0.01 0.50 -0.12 -0.55 8.50 8.31 1bc6A12 CYS 16 HA -0.03 0.05 0.31 -0.75 4.58 4.16 1bc6A12 CYS 16 HB2 -0.02 -0.01 -0.05 -0.04 2.97 2.85 1bc6A12 CYS 16 HB3 -0.03 0.04 0.01 -0.04 2.97 2.95 1bc6A12 VAL 17 H 0.04 0.11 -0.26 -0.55 8.24 7.57 1bc6A12 VAL 17 HA -0.04 -0.03 0.36 -0.75 4.13 3.67 1bc6A12 VAL 17 HB 0.02 0.00 0.04 -0.04 2.12 2.15 1bc6A12 VAL 17 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 1bc6A12 VAL 17 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.83 1bc6A12 GLU 18 H -0.01 0.47 -0.28 -0.55 8.60 8.24 1bc6A12 GLU 18 HA -0.02 0.06 0.30 -0.75 4.29 3.88 1bc6A12 GLU 18 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1bc6A12 GLU 18 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1bc6A12 GLU 18 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1bc6A12 GLU 18 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 1bc6A12 VAL 19 H -0.03 0.46 -0.22 -0.55 8.24 7.90 1bc6A12 VAL 19 HA -0.02 0.12 0.40 -0.75 4.13 3.87 1bc6A12 VAL 19 HB -0.03 -0.03 0.04 -0.04 2.12 2.05 1bc6A12 VAL 19 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1bc6A12 VAL 19 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.77 1bc6A12 CYS 20 H -0.04 0.28 -0.27 -0.55 8.50 7.93 1bc6A12 CYS 20 HA -0.04 0.03 0.24 -0.75 4.58 4.06 1bc6A12 CYS 20 HB2 -0.05 -0.02 -0.01 -0.04 2.97 2.84 1bc6A12 CYS 20 HB3 -0.05 0.08 0.06 -0.04 2.97 3.02 1bc6A12 PRO 21 HA -0.02 0.12 0.42 -0.51 4.44 4.45 1bc6A12 PRO 21 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 1bc6A12 PRO 21 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1bc6A12 PRO 21 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1bc6A12 PRO 21 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 1bc6A12 PRO 21 HD2 -0.03 -0.04 0.18 -0.04 3.68 3.75 1bc6A12 PRO 21 HD3 -0.03 0.30 0.27 -0.04 3.65 4.14 1bc6A12 VAL 22 H -0.02 0.04 -0.39 -0.55 8.24 7.32 1bc6A12 VAL 22 HA -0.02 0.22 0.76 -0.75 4.13 4.33 1bc6A12 VAL 22 HB -0.01 0.03 -0.09 -0.04 2.12 2.01 1bc6A12 VAL 22 HG13 -0.00 0.02 0.01 -0.04 0.97 0.95 1bc6A12 VAL 22 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 1bc6A12 ASP 23 H -0.03 0.31 -0.25 -0.55 8.40 7.88 1bc6A12 ASP 23 HA -0.08 -0.09 0.28 -0.75 4.63 3.98 1bc6A12 ASP 23 HB2 -0.05 0.12 0.12 -0.04 2.71 2.86 1bc6A12 ASP 23 HB3 -0.04 0.05 0.13 -0.04 2.70 2.80 1bc6A12 CYS 24 H -0.17 0.03 0.21 -0.55 8.50 8.02 1bc6A12 CYS 24 HA -0.39 0.17 0.46 -0.75 4.58 4.07 1bc6A12 CYS 24 HB2 -0.11 -0.10 0.27 -0.04 2.97 2.99 1bc6A12 CYS 24 HB3 -0.07 0.19 -0.05 -0.04 2.97 3.00 1bc6A12 ILE 25 H -0.37 0.16 0.13 -0.55 8.25 7.63 1bc6A12 ILE 25 HA -0.25 0.24 0.99 -0.75 4.18 4.40 1bc6A12 ILE 25 HB -0.14 -0.03 0.18 -0.04 1.89 1.86 1bc6A12 ILE 25 HG12 -0.04 -0.09 -0.20 -0.04 1.49 1.12 1bc6A12 ILE 25 HG13 -0.05 0.07 -0.07 -0.04 1.21 1.11 1bc6A12 ILE 25 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1bc6A12 ILE 25 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.65 1bc6A12 HIS 26 H -0.13 0.69 0.25 -0.55 8.41 8.68 1bc6A12 HIS 26 HA -0.18 0.15 0.72 -0.75 4.63 4.56 1bc6A12 HIS 26 HB2 0.08 -0.02 -0.16 -0.04 3.26 3.12 1bc6A12 HIS 26 HB3 0.13 0.02 0.05 -0.04 3.20 3.36 1bc6A12 HIS 26 HD2 -1.59 -0.01 -0.20 -0.04 6.97 5.13 1bc6A12 HIS 26 HE1 -0.16 0.05 -0.11 -0.04 7.75 7.49 1bc6A12 GLU 27 H 0.00 0.18 0.14 -0.55 8.60 8.38 1bc6A12 GLU 27 HA -0.45 0.04 0.74 -0.75 4.29 3.86 1bc6A12 GLU 27 HB2 -0.05 0.02 0.01 -0.04 2.09 2.02 1bc6A12 GLU 27 HB3 -0.09 0.12 0.01 -0.04 1.99 1.99 1bc6A12 GLU 27 HG2 -1.00 -0.01 -0.15 -0.04 2.34 1.14 1bc6A12 GLU 27 HG3 -0.23 -0.03 0.01 -0.04 2.34 2.05 1bc6A12 GLY 28 H -0.28 0.29 0.12 -0.55 8.43 8.01 1bc6A12 GLY 28 HA2 -0.31 0.15 0.59 -0.51 4.01 3.93 1bc6A12 GLY 28 HA3 -1.49 0.01 0.38 -0.51 4.01 2.40 1bc6A12 GLU 29 H 0.01 0.13 0.12 -0.55 8.60 8.31 1bc6A12 GLU 29 HA 0.06 0.11 0.32 -0.75 4.29 4.03 1bc6A12 GLU 29 HB2 0.11 -0.12 0.15 -0.04 2.09 2.19 1bc6A12 GLU 29 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 1bc6A12 GLU 29 HG2 0.12 0.04 0.04 -0.04 2.34 2.50 1bc6A12 GLU 29 HG3 0.16 0.03 0.05 -0.04 2.34 2.54 1bc6A12 ASP 30 H 0.07 -0.01 -0.01 -0.55 8.40 7.90 1bc6A12 ASP 30 HA 0.04 0.15 0.51 -0.75 4.63 4.57 1bc6A12 ASP 30 HB2 0.06 -0.05 -0.02 -0.04 2.71 2.66 1bc6A12 ASP 30 HB3 0.10 0.07 0.07 -0.04 2.70 2.90 1bc6A12 GLN 31 H 0.02 0.06 -0.06 -0.55 8.47 7.95 1bc6A12 GLN 31 HA -0.03 0.21 0.62 -0.75 4.36 4.41 1bc6A12 GLN 31 HB2 -0.04 0.00 -0.06 -0.04 2.15 2.01 1bc6A12 GLN 31 HB3 -0.07 -0.02 -0.48 -0.04 2.02 1.41 1bc6A12 GLN 31 HG2 0.05 -0.12 -0.13 -0.04 2.40 2.16 1bc6A12 GLN 31 HG3 0.16 0.13 -0.29 -0.04 2.39 2.35 1bc6A12 GLN 31 HE21 -0.79 -0.05 -0.09 -0.04 6.97 6.01 1bc6A12 GLN 31 HE22 -1.02 0.55 -0.17 -0.04 7.69 7.00 1bc6A12 TYR 32 H 0.08 0.08 0.12 -0.55 8.29 8.02 1bc6A12 TYR 32 HA -0.18 0.02 0.80 -0.75 4.56 4.45 1bc6A12 TYR 32 HB2 -0.04 -0.11 0.10 -0.04 3.06 2.97 1bc6A12 TYR 32 HB3 -0.02 0.21 0.09 -0.04 2.98 3.22 1bc6A12 TYR 32 HD2 -0.07 -0.10 -0.15 -0.04 7.15 6.80 1bc6A12 TYR 32 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.73 1bc6A12 TYR 33 H 0.06 0.71 0.24 -0.55 8.29 8.74 1bc6A12 TYR 33 HA 0.05 0.06 0.71 -0.75 4.56 4.62 1bc6A12 TYR 33 HB2 0.29 0.04 -0.18 -0.04 3.06 3.18 1bc6A12 TYR 33 HB3 0.21 0.04 0.09 -0.04 2.98 3.27 1bc6A12 TYR 33 HD2 -0.42 0.11 -0.35 -0.04 7.15 6.44 1bc6A12 TYR 33 HE2 -0.94 -0.04 -0.09 -0.04 6.85 5.74 1bc6A12 ILE 34 H 0.27 0.26 0.25 -0.55 8.25 8.47 1bc6A12 ILE 34 HA -0.05 0.29 0.96 -0.75 4.18 4.63 1bc6A12 ILE 34 HB 0.08 0.00 0.07 -0.04 1.89 2.01 1bc6A12 ILE 34 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.26 1bc6A12 ILE 34 HG13 0.03 0.09 -0.51 -0.04 1.21 0.78 1bc6A12 ILE 34 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1bc6A12 ILE 34 HD13 0.05 -0.03 -0.26 -0.04 0.88 0.60 1bc6A12 ASP 35 H -0.10 0.52 0.25 -0.55 8.40 8.52 1bc6A12 ASP 35 HA 0.30 0.26 0.88 -0.75 4.63 5.31 1bc6A12 ASP 35 HB2 -0.15 0.10 0.15 -0.04 2.71 2.77 1bc6A12 ASP 35 HB3 -0.01 -0.04 0.27 -0.04 2.70 2.88 1bc6A12 PRO 36 HA 0.06 0.00 0.32 -0.51 4.44 4.32 1bc6A12 PRO 36 HB2 0.01 0.10 -0.13 -0.04 2.28 2.23 1bc6A12 PRO 36 HB3 0.02 -0.04 -0.19 -0.04 2.02 1.77 1bc6A12 PRO 36 HG2 0.05 0.06 -0.01 -0.04 2.03 2.08 1bc6A12 PRO 36 HG3 0.04 0.03 -0.01 -0.04 2.03 2.04 1bc6A12 PRO 36 HD2 0.15 0.11 0.15 -0.04 3.68 4.06 1bc6A12 PRO 36 HD3 0.16 0.37 0.14 -0.04 3.65 4.27 1bc6A12 ASP 37 H 0.08 0.05 -0.26 -0.55 8.40 7.73 1bc6A12 ASP 37 HA 0.04 0.15 0.54 -0.75 4.63 4.61 1bc6A12 ASP 37 HB2 0.07 0.00 0.03 -0.04 2.71 2.77 1bc6A12 ASP 37 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 1bc6A12 VAL 38 H 0.05 -0.07 -0.19 -0.55 8.24 7.49 1bc6A12 VAL 38 HA 0.03 0.10 0.61 -0.75 4.13 4.12 1bc6A12 VAL 38 HB 0.02 0.02 0.16 -0.04 2.12 2.28 1bc6A12 VAL 38 HG13 0.00 0.01 -0.12 -0.04 0.97 0.81 1bc6A12 VAL 38 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 1bc6A12 CYS 39 H 0.03 0.43 0.03 -0.55 8.50 8.43 1bc6A12 CYS 39 HA 0.02 -0.02 0.45 -0.75 4.58 4.28 1bc6A12 CYS 39 HB2 0.04 0.09 0.11 -0.04 2.97 3.17 1bc6A12 CYS 39 HB3 0.07 0.07 0.18 -0.04 2.97 3.24 1bc6A12 ILE 40 H 0.04 0.02 0.14 -0.55 8.25 7.90 1bc6A12 ILE 40 HA 0.04 0.30 0.55 -0.75 4.18 4.32 1bc6A12 ILE 40 HB 0.03 0.02 0.15 -0.04 1.89 2.05 1bc6A12 ILE 40 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 1bc6A12 ILE 40 HG13 0.02 -0.16 0.07 -0.04 1.21 1.10 1bc6A12 ILE 40 HG23 0.02 0.06 -0.03 -0.04 0.93 0.93 1bc6A12 ILE 40 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1bc6A12 ASP 41 H 0.12 0.18 -0.38 -0.55 8.40 7.78 1bc6A12 ASP 41 HA 0.33 -0.10 0.24 -0.75 4.63 4.35 1bc6A12 ASP 41 HB2 0.05 0.14 -0.13 -0.04 2.71 2.74 1bc6A12 ASP 41 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 1bc6A12 CYS 42 H 0.09 -0.02 -0.18 -0.55 8.50 7.84 1bc6A12 CYS 42 HA 0.02 0.24 0.40 -0.75 4.58 4.49 1bc6A12 CYS 42 HB2 -0.01 0.07 0.02 -0.04 2.97 3.01 1bc6A12 CYS 42 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.84 1bc6A12 GLY 43 H -0.23 -0.02 -0.11 -0.55 8.43 7.52 1bc6A12 GLY 43 HA2 -1.02 -0.02 0.21 -0.51 4.01 2.67 1bc6A12 GLY 43 HA3 -0.26 0.16 0.60 -0.51 4.01 4.00 1bc6A12 ALA 44 H -0.13 0.25 0.08 -0.55 8.40 8.05 1bc6A12 ALA 44 HA -0.07 0.08 0.36 -0.75 4.34 3.96 1bc6A12 ALA 44 HB3 -0.07 0.08 -0.03 -0.04 1.41 1.35 1bc6A12 CYS 45 H -0.14 0.68 0.19 -0.55 8.50 8.68 1bc6A12 CYS 45 HA -0.07 0.06 0.34 -0.75 4.58 4.16 1bc6A12 CYS 45 HB2 -0.07 -0.03 -0.03 -0.04 2.97 2.80 1bc6A12 CYS 45 HB3 -0.07 0.08 0.04 -0.04 2.97 2.98 1bc6A12 GLU 46 H -0.25 0.08 -0.50 -0.55 8.60 7.39 1bc6A12 GLU 46 HA -0.09 0.16 0.26 -0.75 4.29 3.86 1bc6A12 GLU 46 HB2 -0.43 -0.05 -0.08 -0.04 2.09 1.49 1bc6A12 GLU 46 HB3 -0.18 -0.12 -0.12 -0.04 1.99 1.52 1bc6A12 GLU 46 HG2 0.06 0.05 -0.29 -0.04 2.34 2.13 1bc6A12 GLU 46 HG3 0.15 0.19 -0.01 -0.04 2.34 2.63 1bc6A12 ALA 47 H -0.08 0.22 -0.49 -0.55 8.40 7.50 1bc6A12 ALA 47 HA -0.02 0.08 0.39 -0.75 4.34 4.05 1bc6A12 ALA 47 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 1bc6A12 VAL 48 H -0.06 0.35 -0.05 -0.55 8.24 7.94 1bc6A12 VAL 48 HA -0.03 0.06 0.39 -0.75 4.13 3.79 1bc6A12 VAL 48 HB -0.04 0.05 0.03 -0.04 2.12 2.11 1bc6A12 VAL 48 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1bc6A12 VAL 48 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1bc6A12 CYS 49 H -0.07 0.59 -0.17 -0.55 8.50 8.31 1bc6A12 CYS 49 HA -0.06 -0.03 0.25 -0.75 4.58 3.99 1bc6A12 CYS 49 HB2 -0.08 -0.01 -0.02 -0.04 2.97 2.82 1bc6A12 CYS 49 HB3 -0.10 0.13 0.07 -0.04 2.97 3.02 1bc6A12 PRO 50 HA -0.04 0.10 0.46 -0.51 4.44 4.44 1bc6A12 PRO 50 HB2 -0.05 0.04 0.11 -0.04 2.28 2.34 1bc6A12 PRO 50 HB3 -0.04 0.05 0.13 -0.04 2.02 2.13 1bc6A12 PRO 50 HG2 -0.05 -0.09 0.16 -0.04 2.03 2.00 1bc6A12 PRO 50 HG3 -0.04 0.08 0.15 -0.04 2.03 2.18 1bc6A12 PRO 50 HD2 -0.07 -0.01 0.22 -0.04 3.68 3.78 1bc6A12 PRO 50 HD3 -0.05 0.23 0.26 -0.04 3.65 4.04 1bc6A12 VAL 51 H -0.03 0.21 0.28 -0.55 8.24 8.14 1bc6A12 VAL 51 HA -0.01 0.02 0.31 -0.75 4.13 3.70 1bc6A12 VAL 51 HB -0.05 0.16 0.23 -0.04 2.12 2.43 1bc6A12 VAL 51 HG13 0.02 -0.01 0.09 -0.04 0.97 1.02 1bc6A12 VAL 51 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.70 1bc6A12 SER 52 H -0.09 0.58 -0.17 -0.55 8.46 8.24 1bc6A12 SER 52 HA -0.21 -0.01 0.25 -0.75 4.49 3.77 1bc6A12 SER 52 HB2 -0.21 -0.05 -0.10 -0.04 3.95 3.56 1bc6A12 SER 52 HB3 -0.30 0.06 0.11 -0.04 3.93 3.76 1bc6A12 ALA 53 H -0.21 0.12 -0.36 -0.55 8.40 7.41 1bc6A12 ALA 53 HA -0.27 0.06 0.48 -0.75 4.34 3.85 1bc6A12 ALA 53 HB3 -0.18 -0.01 -0.25 -0.04 1.41 0.93 1bc6A12 ILE 54 H -0.19 0.01 -0.34 -0.55 8.25 7.17 1bc6A12 ILE 54 HA -0.02 0.21 0.40 -0.75 4.18 4.02 1bc6A12 ILE 54 HB -0.07 -0.01 -0.14 -0.04 1.89 1.63 1bc6A12 ILE 54 HG12 -0.00 0.05 -0.28 -0.04 1.49 1.22 1bc6A12 ILE 54 HG13 -0.06 -0.07 -0.18 -0.04 1.21 0.85 1bc6A12 ILE 54 HG23 0.11 -0.01 -0.37 -0.04 0.93 0.62 1bc6A12 ILE 54 HD13 -0.03 -0.00 -0.20 -0.04 0.88 0.61 1bc6A12 TYR 55 H 0.16 0.84 0.29 -0.55 8.29 9.02 1bc6A12 TYR 55 HA 0.27 0.05 0.64 -0.75 4.56 4.76 1bc6A12 TYR 55 HB2 0.12 0.05 -0.06 -0.04 3.06 3.14 1bc6A12 TYR 55 HB3 0.20 -0.05 -0.06 -0.04 2.98 3.02 1bc6A12 TYR 55 HD2 0.19 -0.11 -0.00 -0.04 7.15 7.19 1bc6A12 TYR 55 HE2 0.12 -0.10 -0.02 -0.04 6.85 6.81 1bc6A12 HIS 56 H 0.17 0.13 0.11 -0.55 8.41 8.27 1bc6A12 HIS 56 HA -0.62 0.15 0.60 -0.75 4.63 4.01 1bc6A12 HIS 56 HB2 -1.28 0.01 0.08 -0.04 3.26 2.04 1bc6A12 HIS 56 HB3 -1.52 -0.08 0.15 -0.04 3.20 1.71 1bc6A12 HIS 56 HD2 -0.88 -0.11 -0.24 -0.04 6.97 5.69 1bc6A12 HIS 56 HE1 -0.20 0.03 0.00 -0.04 7.75 7.53 1bc6A12 GLU 57 H -1.01 0.73 0.34 -0.55 8.60 8.11 1bc6A12 GLU 57 HA -0.18 0.05 0.18 -0.75 4.29 3.59 1bc6A12 GLU 57 HB2 -0.16 -0.02 0.05 -0.04 2.09 1.92 1bc6A12 GLU 57 HB3 -0.26 0.05 0.11 -0.04 1.99 1.84 1bc6A12 GLU 57 HG2 -0.90 0.05 0.16 -0.04 2.34 1.61 1bc6A12 GLU 57 HG3 -0.25 -0.04 -0.08 -0.04 2.34 1.93 1bc6A12 ASP 58 H -0.49 0.01 -0.34 -0.55 8.40 7.03 1bc6A12 ASP 58 HA 0.01 0.17 0.69 -0.75 4.63 4.75 1bc6A12 ASP 58 HB2 0.07 0.00 0.03 -0.04 2.71 2.78 1bc6A12 ASP 58 HB3 0.21 -0.05 0.04 -0.04 2.70 2.86 1bc6A12 PHE 59 H 0.10 0.04 -0.06 -0.55 8.34 7.87 1bc6A12 PHE 59 HA -0.01 0.01 0.36 -0.75 4.62 4.23 1bc6A12 PHE 59 HB2 0.05 0.05 0.10 -0.04 3.15 3.32 1bc6A12 PHE 59 HB3 -0.05 0.01 0.00 -0.04 3.06 2.98 1bc6A12 PHE 59 HD2 0.10 -0.01 -0.00 -0.04 7.28 7.33 1bc6A12 PHE 59 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 1bc6A12 PHE 59 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1bc6A12 VAL 60 H 0.09 0.44 -0.42 -0.55 8.24 7.81 1bc6A12 VAL 60 HA 0.17 -0.02 0.35 -0.75 4.13 3.87 1bc6A12 VAL 60 HB 0.04 0.11 -0.20 -0.04 2.12 2.02 1bc6A12 VAL 60 HG13 0.20 -0.03 -0.35 -0.04 0.97 0.74 1bc6A12 VAL 60 HG23 0.20 -0.03 -0.25 -0.04 0.95 0.83 1bc6A12 PRO 61 HA -0.05 0.18 0.43 -0.51 4.44 4.49 1bc6A12 PRO 61 HB2 -0.34 -0.15 0.06 -0.04 2.28 1.81 1bc6A12 PRO 61 HB3 -0.18 0.12 0.15 -0.04 2.02 2.07 1bc6A12 PRO 61 HG2 -0.57 -0.14 0.08 -0.04 2.03 1.37 1bc6A12 PRO 61 HG3 -0.38 0.09 0.10 -0.04 2.03 1.80 1bc6A12 PRO 61 HD2 0.42 0.04 0.19 -0.04 3.68 4.29 1bc6A12 PRO 61 HD3 0.10 0.26 0.24 -0.04 3.65 4.20 1bc6A12 GLU 62 H -0.08 0.22 0.19 -0.55 8.60 8.38 1bc6A12 GLU 62 HA -0.03 0.12 0.42 -0.75 4.29 4.04 1bc6A12 GLU 62 HB2 -0.08 -0.03 0.19 -0.04 2.09 2.13 1bc6A12 GLU 62 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 1bc6A12 GLU 62 HG2 -0.04 0.02 0.07 -0.04 2.34 2.36 1bc6A12 GLU 62 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 1bc6A12 GLU 63 H -0.22 0.08 -0.22 -0.55 8.60 7.69 1bc6A12 GLU 63 HA -0.14 0.08 0.41 -0.75 4.29 3.89 1bc6A12 GLU 63 HB2 -0.36 0.01 0.10 -0.04 2.09 1.79 1bc6A12 GLU 63 HB3 -0.91 -0.01 0.04 -0.04 1.99 1.07 1bc6A12 GLU 63 HG2 -0.73 0.01 -0.11 -0.04 2.34 1.47 1bc6A12 GLU 63 HG3 -0.14 0.01 0.05 -0.04 2.34 2.22 1bc6A12 TRP 64 H -0.11 0.38 -0.31 -0.55 7.97 7.38 1bc6A12 TRP 64 HA 0.15 0.05 0.67 -0.75 4.62 4.73 1bc6A12 TRP 64 HB2 0.08 0.10 0.09 -0.04 3.23 3.45 1bc6A12 TRP 64 HB3 0.14 0.02 0.17 -0.04 3.23 3.53 1bc6A12 TRP 64 HD1 0.23 0.08 -0.20 -0.04 7.22 7.29 1bc6A12 TRP 64 HE1 0.12 0.03 -0.08 -0.04 10.20 10.23 1bc6A12 TRP 64 HE3 0.08 0.07 0.04 -0.04 7.59 7.74 1bc6A12 TRP 64 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 1bc6A12 TRP 64 HZ3 0.07 0.06 0.03 -0.04 7.13 7.25 1bc6A12 TRP 64 HH2 0.05 0.03 0.00 -0.04 7.19 7.23 1bc6A12 LYS 65 H 0.08 0.38 -0.16 -0.55 8.42 8.17 1bc6A12 LYS 65 HA 0.07 0.07 0.46 -0.75 4.32 4.17 1bc6A12 LYS 65 HB2 0.01 0.12 0.15 -0.04 1.87 2.12 1bc6A12 LYS 65 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 1bc6A12 LYS 65 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1bc6A12 LYS 65 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1bc6A12 LYS 65 HD2 0.03 0.12 -0.34 -0.04 1.69 1.46 1bc6A12 LYS 65 HD3 0.00 -0.18 -0.09 -0.04 1.68 1.37 1bc6A12 LYS 65 HE2 0.01 -0.15 0.03 -0.04 2.99 2.84 1bc6A12 LYS 65 HE3 0.00 0.25 0.15 -0.04 2.99 3.35 1bc6A12 SER 66 H 0.06 0.32 -0.39 -0.55 8.46 7.91 1bc6A12 SER 66 HA -0.02 0.03 0.44 -0.75 4.49 4.18 1bc6A12 SER 66 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 1bc6A12 SER 66 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 1bc6A12 TYR 67 H 0.20 0.38 -0.14 -0.55 8.29 8.18 1bc6A12 TYR 67 HA -0.13 -0.02 0.45 -0.75 4.56 4.10 1bc6A12 TYR 67 HB2 0.03 0.18 0.18 -0.04 3.06 3.40 1bc6A12 TYR 67 HB3 -0.15 -0.02 -0.10 -0.04 2.98 2.67 1bc6A12 TYR 67 HD2 -0.17 -0.06 0.05 -0.04 7.15 6.93 1bc6A12 TYR 67 HE2 0.02 -0.07 0.01 -0.04 6.85 6.77 1bc6A12 ILE 68 H 0.10 0.43 -0.16 -0.55 8.25 8.07 1bc6A12 ILE 68 HA 0.00 -0.02 0.49 -0.75 4.18 3.90 1bc6A12 ILE 68 HB 0.03 0.13 0.25 -0.04 1.89 2.26 1bc6A12 ILE 68 HG12 0.02 0.12 0.01 -0.04 1.49 1.60 1bc6A12 ILE 68 HG13 -0.02 -0.09 0.01 -0.04 1.21 1.07 1bc6A12 ILE 68 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1bc6A12 ILE 68 HD13 0.10 0.03 -0.10 -0.04 0.88 0.87 1bc6A12 GLN 69 H -0.00 0.66 -0.04 -0.55 8.47 8.54 1bc6A12 GLN 69 HA -0.01 0.01 0.48 -0.75 4.36 4.09 1bc6A12 GLN 69 HB2 -0.02 0.15 0.19 -0.04 2.15 2.43 1bc6A12 GLN 69 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1bc6A12 GLN 69 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1bc6A12 GLN 69 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 1bc6A12 GLN 69 HE21 0.00 0.32 0.07 -0.04 6.97 7.32 1bc6A12 GLN 69 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 1bc6A12 LYS 70 H -0.09 0.59 -0.17 -0.55 8.42 8.20 1bc6A12 LYS 70 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 1bc6A12 LYS 70 HB2 -0.23 0.10 0.14 -0.04 1.87 1.84 1bc6A12 LYS 70 HB3 -0.33 0.06 0.21 -0.04 1.79 1.69 1bc6A12 LYS 70 HG2 -0.20 -0.02 -0.08 -0.04 1.46 1.12 1bc6A12 LYS 70 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1bc6A12 LYS 70 HD2 -0.34 0.01 -0.00 -0.04 1.69 1.32 1bc6A12 LYS 70 HD3 -0.26 -0.03 -0.00 -0.04 1.68 1.35 1bc6A12 LYS 70 HE2 0.21 0.01 0.01 -0.04 2.99 3.18 1bc6A12 LYS 70 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1bc6A12 ASN 71 H -0.23 0.80 0.10 -0.55 8.53 8.65 1bc6A12 ASN 71 HA -0.18 -0.06 0.53 -0.75 4.76 4.29 1bc6A12 ASN 71 HB2 -0.03 0.17 0.32 -0.04 2.88 3.30 1bc6A12 ASN 71 HB3 0.15 0.24 0.22 -0.04 2.79 3.36 1bc6A12 ASN 71 HD21 -0.72 0.09 0.16 -0.04 7.03 6.51 1bc6A12 ASN 71 HD22 -0.87 -0.09 0.03 -0.04 7.74 6.76 1bc6A12 ARG 72 H 0.00 0.64 -0.15 -0.55 8.46 8.40 1bc6A12 ARG 72 HA 0.13 -0.04 0.44 -0.75 4.34 4.11 1bc6A12 ARG 72 HB2 0.02 0.16 0.16 -0.04 1.90 2.20 1bc6A12 ARG 72 HB3 0.02 0.03 -0.00 -0.04 1.80 1.81 1bc6A12 ARG 72 HG2 0.06 -0.01 0.03 -0.04 1.67 1.70 1bc6A12 ARG 72 HG3 0.07 -0.08 0.06 -0.04 1.67 1.68 1bc6A12 ARG 72 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1bc6A12 ARG 72 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1bc6A12 ASP 73 H -0.01 0.51 -0.15 -0.55 8.40 8.21 1bc6A12 ASP 73 HA -0.00 0.00 0.61 -0.75 4.63 4.49 1bc6A12 ASP 73 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 1bc6A12 ASP 73 HB3 0.05 -0.03 0.08 -0.04 2.70 2.75 1bc6A12 PHE 74 H 0.03 0.65 0.04 -0.55 8.34 8.51 1bc6A12 PHE 74 HA -0.26 -0.04 0.26 -0.75 4.62 3.82 1bc6A12 PHE 74 HB2 -0.62 0.16 0.23 -0.04 3.15 2.88 1bc6A12 PHE 74 HB3 -1.75 -0.02 -0.04 -0.04 3.06 1.21 1bc6A12 PHE 74 HD2 -0.06 0.06 0.03 -0.04 7.28 7.27 1bc6A12 PHE 74 HE2 0.02 0.03 0.07 -0.04 7.38 7.46 1bc6A12 PHE 74 HZ 0.06 -0.11 0.05 -0.04 7.32 7.28 1bc6A12 PHE 75 H -0.35 0.28 -0.39 -0.55 8.34 7.33 1bc6A12 PHE 75 HA -0.01 0.10 0.73 -0.75 4.62 4.69 1bc6A12 PHE 75 HB2 0.08 0.13 -0.00 -0.04 3.15 3.32 1bc6A12 PHE 75 HB3 0.01 -0.06 0.08 -0.04 3.06 3.04 1bc6A12 PHE 75 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 1bc6A12 PHE 75 HE2 0.20 0.00 -0.18 -0.04 7.38 7.35 1bc6A12 PHE 75 HZ 0.39 -0.10 -0.22 -0.04 7.32 7.35 1bc6A12 LYS 76 H -0.01 0.47 -0.18 -0.55 8.42 8.14 1bc6A12 LYS 76 HA 0.07 0.32 0.26 -0.75 4.32 4.22 1bc6A12 LYS 76 HB2 0.00 0.10 0.24 -0.04 1.87 2.18 1bc6A12 LYS 76 HB3 0.02 -0.05 0.29 -0.04 1.79 2.00 1bc6A12 LYS 76 HG2 0.01 -0.06 0.06 -0.04 1.46 1.44 1bc6A12 LYS 76 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1bc6A12 LYS 76 HD2 0.02 -0.10 -0.03 -0.04 1.69 1.54 1bc6A12 LYS 76 HD3 0.04 0.22 0.02 -0.04 1.68 1.92 1bc6A12 LYS 76 HE2 0.00 0.05 0.10 -0.04 2.99 3.10 1bc6A12 LYS 76 HE3 0.01 -0.07 0.01 -0.04 2.99 2.89 1bc6A12 LYS 77 H 0.04 0.44 0.13 -0.55 8.42 8.48 1bc6A12 LYS 77 HA 0.06 0.16 0.45 -0.75 4.32 4.24 1bc6A12 LYS 77 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 1bc6A12 LYS 77 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 1bc6A12 LYS 77 HG2 0.06 0.04 -0.66 -0.04 1.46 0.86 1bc6A12 LYS 77 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.31 1bc6A12 LYS 77 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1bc6A12 LYS 77 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1bc6A12 LYS 77 HE2 0.06 -0.09 -0.04 -0.04 2.99 2.88 1bc6A12 LYS 77 HE3 0.08 0.07 0.13 -0.04 2.99 3.22