============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 22 0.900 -10.895 -1.209 1.382 -99.200 -91.000 HIS 36 0.900 10.577 -7.041 -4.734 -99.200 -91.000 HIS 42 0.900 1.385 -4.727 -0.957 -99.200 -91.000 PHE 43 1.000 -3.396 -7.860 -5.756 -99.200 -91.000 HIS 45 0.900 -7.906 1.852 -7.450 -99.200 -91.000 TRP 52 1.040 -0.232 4.287 2.870 -99.200 -91.000 TRP6 52 1.020 2.090 4.100 2.498 -99.200 -91.000 TYR 66 0.840 10.502 -1.370 -4.804 -99.200 -91.000 PHE 68 1.000 5.155 1.625 -1.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA13 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 2d8sA13 GLY 1 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.66 2d8sA13 SER 2 H -0.00 0.21 0.16 -0.55 8.46 8.29 2d8sA13 SER 2 HA -0.00 0.11 0.55 -0.75 4.49 4.40 2d8sA13 SER 2 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2d8sA13 SER 2 HB3 -0.00 0.14 -0.16 -0.04 3.93 3.87 2d8sA13 SER 3 H -0.00 0.26 0.21 -0.55 8.46 8.38 2d8sA13 SER 3 HA -0.00 0.15 0.73 -0.75 4.49 4.62 2d8sA13 SER 3 HB2 -0.00 0.08 -0.17 -0.04 3.95 3.81 2d8sA13 SER 3 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2d8sA13 GLY 4 H -0.00 0.13 0.04 -0.55 8.43 8.05 2d8sA13 GLY 4 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 2d8sA13 GLY 4 HA3 -0.00 0.18 0.67 -0.51 4.01 4.35 2d8sA13 SER 5 H -0.00 0.21 0.17 -0.55 8.46 8.29 2d8sA13 SER 5 HA -0.00 0.20 0.93 -0.75 4.49 4.87 2d8sA13 SER 5 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2d8sA13 SER 5 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 2d8sA13 SER 6 H -0.00 0.20 0.14 -0.55 8.46 8.26 2d8sA13 SER 6 HA -0.00 0.17 0.93 -0.75 4.49 4.84 2d8sA13 SER 6 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2d8sA13 SER 6 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2d8sA13 GLY 7 H -0.00 0.22 0.10 -0.55 8.43 8.21 2d8sA13 GLY 7 HA2 -0.00 0.18 0.94 -0.51 4.01 4.63 2d8sA13 GLY 7 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2d8sA13 THR 8 H 0.00 0.21 0.01 -0.55 8.28 7.96 2d8sA13 THR 8 HA 0.00 0.10 0.63 -0.75 4.39 4.37 2d8sA13 THR 8 HB 0.00 0.08 0.08 -0.04 4.32 4.43 2d8sA13 THR 8 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 2d8sA13 SER 9 H 0.00 0.29 0.12 -0.55 8.46 8.32 2d8sA13 SER 9 HA 0.00 -0.03 0.27 -0.75 4.49 3.97 2d8sA13 SER 9 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2d8sA13 SER 9 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2d8sA13 ILE 10 H 0.00 0.06 0.15 -0.55 8.25 7.91 2d8sA13 ILE 10 HA 0.00 0.12 0.66 -0.75 4.18 4.21 2d8sA13 ILE 10 HB 0.00 0.01 0.11 -0.04 1.89 1.97 2d8sA13 ILE 10 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.34 2d8sA13 ILE 10 HG13 0.00 0.07 -0.34 -0.04 1.21 0.90 2d8sA13 ILE 10 HG23 0.00 -0.01 0.11 -0.04 0.93 0.99 2d8sA13 ILE 10 HD13 0.00 0.01 0.01 -0.04 0.88 0.85 2d8sA13 THR 11 H 0.00 0.20 0.19 -0.55 8.28 8.12 2d8sA13 THR 11 HA 0.00 0.22 0.90 -0.75 4.39 4.76 2d8sA13 THR 11 HB 0.00 0.06 -0.09 -0.04 4.32 4.26 2d8sA13 THR 11 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 2d8sA13 PRO 12 HA 0.00 -0.01 0.46 -0.51 4.44 4.38 2d8sA13 PRO 12 HB2 0.01 0.11 0.10 -0.04 2.28 2.46 2d8sA13 PRO 12 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2d8sA13 PRO 12 HG2 0.01 0.04 0.15 -0.04 2.03 2.18 2d8sA13 PRO 12 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 2d8sA13 PRO 12 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 2d8sA13 PRO 12 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 2d8sA13 SER 13 H 0.01 0.10 0.25 -0.55 8.46 8.28 2d8sA13 SER 13 HA 0.01 0.04 0.28 -0.75 4.49 4.07 2d8sA13 SER 13 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2d8sA13 SER 13 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 2d8sA13 SER 14 H 0.02 0.12 0.06 -0.55 8.46 8.12 2d8sA13 SER 14 HA 0.04 0.18 0.87 -0.75 4.49 4.83 2d8sA13 SER 14 HB2 0.03 0.12 -0.07 -0.04 3.95 4.00 2d8sA13 SER 14 HB3 0.03 -0.05 0.16 -0.04 3.93 4.03 2d8sA13 GLN 15 H 0.04 0.20 -0.01 -0.55 8.47 8.15 2d8sA13 GLN 15 HA 0.03 0.07 0.64 -0.75 4.36 4.35 2d8sA13 GLN 15 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 2d8sA13 GLN 15 HB3 0.04 0.02 -0.09 -0.04 2.02 1.96 2d8sA13 GLN 15 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.25 2d8sA13 GLN 15 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 2d8sA13 GLN 15 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 2d8sA13 GLN 15 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2d8sA13 ASP 16 H 0.03 0.18 0.17 -0.55 8.40 8.23 2d8sA13 ASP 16 HA 0.30 0.17 0.72 -0.75 4.63 5.07 2d8sA13 ASP 16 HB2 -0.09 -0.05 0.23 -0.04 2.71 2.76 2d8sA13 ASP 16 HB3 -0.35 0.02 0.06 -0.04 2.70 2.38 2d8sA13 ILE 17 H 0.19 0.36 0.19 -0.55 8.25 8.43 2d8sA13 ILE 17 HA 0.09 0.08 0.78 -0.75 4.18 4.38 2d8sA13 ILE 17 HB 0.06 -0.03 -0.18 -0.04 1.89 1.70 2d8sA13 ILE 17 HG12 0.06 -0.04 -0.19 -0.04 1.49 1.27 2d8sA13 ILE 17 HG13 0.09 0.05 -0.10 -0.04 1.21 1.20 2d8sA13 ILE 17 HG23 0.06 -0.01 -0.35 -0.04 0.93 0.59 2d8sA13 ILE 17 HD13 0.10 0.03 -0.12 -0.04 0.88 0.84 2d8sA13 CYS 18 H -0.06 0.28 0.16 -0.55 8.50 8.33 2d8sA13 CYS 18 HA -0.21 0.45 0.54 -0.75 4.58 4.61 2d8sA13 CYS 18 HB2 -1.16 0.24 0.20 -0.04 2.97 2.21 2d8sA13 CYS 18 HB3 -0.37 -0.35 0.17 -0.04 2.97 2.37 2d8sA13 ARG 19 H -0.27 -0.05 0.26 -0.55 8.46 7.84 2d8sA13 ARG 19 HA -0.10 0.28 0.93 -0.75 4.34 4.71 2d8sA13 ARG 19 HB2 -0.08 -0.04 0.00 -0.04 1.90 1.74 2d8sA13 ARG 19 HB3 -0.15 0.38 -0.11 -0.04 1.80 1.88 2d8sA13 ARG 19 HG2 -0.28 -0.17 0.03 -0.04 1.67 1.21 2d8sA13 ARG 19 HG3 -0.22 0.03 -0.29 -0.04 1.67 1.14 2d8sA13 ARG 19 HD2 -0.19 -0.09 -0.21 -0.04 3.22 2.69 2d8sA13 ARG 19 HD3 -0.36 0.14 -0.13 -0.04 3.22 2.83 2d8sA13 ILE 20 H -0.31 -0.11 0.20 -0.55 8.25 7.47 2d8sA13 ILE 20 HA -0.20 0.21 0.52 -0.75 4.18 3.97 2d8sA13 ILE 20 HB -0.16 -0.15 0.11 -0.04 1.89 1.65 2d8sA13 ILE 20 HG12 -0.13 0.11 -0.00 -0.04 1.49 1.42 2d8sA13 ILE 20 HG13 -0.26 -0.10 0.06 -0.04 1.21 0.87 2d8sA13 ILE 20 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.89 2d8sA13 ILE 20 HD13 -0.13 0.01 -0.14 -0.04 0.88 0.57 2d8sA13 CYS 21 H -0.35 -0.22 -0.07 -0.55 8.50 7.32 2d8sA13 CYS 21 HA -0.11 0.31 0.84 -0.75 4.58 4.87 2d8sA13 CYS 21 HB2 -0.02 0.09 0.00 -0.04 2.97 3.00 2d8sA13 CYS 21 HB3 -0.06 -0.04 -0.05 -0.04 2.97 2.77 2d8sA13 HIS 22 H -0.36 -0.29 -0.34 -0.55 8.41 6.87 2d8sA13 HIS 22 HA -0.06 0.39 0.12 -0.75 4.63 4.32 2d8sA13 HIS 22 HB2 -0.02 0.23 0.13 -0.04 3.26 3.56 2d8sA13 HIS 22 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.21 2d8sA13 HIS 22 HD2 -0.04 0.13 0.09 -0.04 6.97 7.10 2d8sA13 HIS 22 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.57 2d8sA13 CYS 23 H -0.07 -0.03 0.01 -0.55 8.50 7.86 2d8sA13 CYS 23 HA 0.07 0.23 0.81 -0.75 4.58 4.93 2d8sA13 CYS 23 HB2 0.13 -0.10 -0.07 -0.04 2.97 2.89 2d8sA13 CYS 23 HB3 0.10 0.02 0.04 -0.04 2.97 3.09 2d8sA13 GLU 24 H 0.07 0.13 0.11 -0.55 8.60 8.36 2d8sA13 GLU 24 HA 0.08 0.06 0.41 -0.75 4.29 4.09 2d8sA13 GLU 24 HB2 0.04 -0.03 0.10 -0.04 2.09 2.17 2d8sA13 GLU 24 HB3 0.03 0.11 -0.04 -0.04 1.99 2.05 2d8sA13 GLU 24 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 2d8sA13 GLU 24 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 2d8sA13 GLY 25 H 0.08 0.14 0.22 -0.55 8.43 8.32 2d8sA13 GLY 25 HA2 0.11 0.11 0.51 -0.51 4.01 4.24 2d8sA13 GLY 25 HA3 0.05 -0.03 0.39 -0.51 4.01 3.92 2d8sA13 ASP 26 H -0.38 0.40 -0.02 -0.55 8.40 7.85 2d8sA13 ASP 26 HA -0.07 0.21 0.64 -0.75 4.63 4.66 2d8sA13 ASP 26 HB2 -0.22 -0.11 0.05 -0.04 2.71 2.39 2d8sA13 ASP 26 HB3 -0.09 -0.10 0.11 -0.04 2.70 2.57 2d8sA13 ASP 27 H -0.05 0.17 0.13 -0.55 8.40 8.10 2d8sA13 ASP 27 HA -0.04 0.14 0.38 -0.75 4.63 4.35 2d8sA13 ASP 27 HB2 -0.03 -0.07 0.15 -0.04 2.71 2.72 2d8sA13 ASP 27 HB3 -0.02 0.07 0.00 -0.04 2.70 2.70 2d8sA13 GLU 28 H -0.06 -0.02 -0.12 -0.55 8.60 7.86 2d8sA13 GLU 28 HA -0.03 0.23 0.71 -0.75 4.29 4.45 2d8sA13 GLU 28 HB2 -0.04 -0.06 0.06 -0.04 2.09 2.01 2d8sA13 GLU 28 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 2d8sA13 GLU 28 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2d8sA13 GLU 28 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2d8sA13 SER 29 H -0.13 -0.12 -0.34 -0.55 8.46 7.33 2d8sA13 SER 29 HA -0.10 0.13 0.95 -0.75 4.49 4.72 2d8sA13 SER 29 HB2 -0.24 -0.00 0.15 -0.04 3.95 3.81 2d8sA13 SER 29 HB3 -0.37 -0.06 0.26 -0.04 3.93 3.72 2d8sA13 PRO 30 HA -0.09 -0.07 0.40 -0.51 4.44 4.17 2d8sA13 PRO 30 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 2d8sA13 PRO 30 HB3 -0.04 0.12 0.01 -0.04 2.02 2.08 2d8sA13 PRO 30 HG2 -0.01 -0.05 -0.13 -0.04 2.03 1.79 2d8sA13 PRO 30 HG3 -0.03 0.14 -0.04 -0.04 2.03 2.06 2d8sA13 PRO 30 HD2 -0.05 0.16 -0.39 -0.04 3.68 3.37 2d8sA13 PRO 30 HD3 -0.07 0.10 -0.89 -0.04 3.65 2.75 2d8sA13 LEU 31 H 0.04 0.14 0.09 -0.55 8.37 8.09 2d8sA13 LEU 31 HA 0.17 0.26 0.55 -0.75 4.35 4.58 2d8sA13 LEU 31 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 2d8sA13 LEU 31 HB3 0.14 0.05 -0.12 -0.04 1.64 1.67 2d8sA13 LEU 31 HG 0.15 -0.16 0.04 -0.04 1.64 1.63 2d8sA13 LEU 31 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.81 2d8sA13 LEU 31 HD23 0.14 0.02 -0.22 -0.04 0.89 0.79 2d8sA13 ILE 32 H 0.07 0.51 0.20 -0.55 8.25 8.49 2d8sA13 ILE 32 HA 0.04 0.19 0.86 -0.75 4.18 4.52 2d8sA13 ILE 32 HB 0.04 0.02 0.01 -0.04 1.89 1.91 2d8sA13 ILE 32 HG12 0.03 -0.02 0.00 -0.04 1.49 1.46 2d8sA13 ILE 32 HG13 0.02 0.02 -0.15 -0.04 1.21 1.06 2d8sA13 ILE 32 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 2d8sA13 ILE 32 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2d8sA13 THR 33 H 0.06 0.15 0.08 -0.55 8.28 8.02 2d8sA13 THR 33 HA 0.15 0.16 0.69 -0.75 4.39 4.63 2d8sA13 THR 33 HB 0.10 0.14 -0.07 -0.04 4.32 4.44 2d8sA13 THR 33 HG23 0.17 0.01 -0.09 -0.04 1.22 1.26 2d8sA13 PRO 34 HA 0.15 0.02 0.44 -0.51 4.44 4.53 2d8sA13 PRO 34 HB2 -0.31 0.01 -0.03 -0.04 2.28 1.91 2d8sA13 PRO 34 HB3 -0.37 0.01 0.09 -0.04 2.02 1.71 2d8sA13 PRO 34 HG2 -0.21 -0.06 0.12 -0.04 2.03 1.83 2d8sA13 PRO 34 HG3 -0.63 0.09 0.15 -0.04 2.03 1.60 2d8sA13 PRO 34 HD2 0.10 0.11 0.22 -0.04 3.68 4.06 2d8sA13 PRO 34 HD3 -0.09 0.29 0.32 -0.04 3.65 4.13 2d8sA13 CYS 35 H 0.30 0.23 -0.05 -0.55 8.50 8.43 2d8sA13 CYS 35 HA 0.18 0.24 0.52 -0.75 4.58 4.77 2d8sA13 CYS 35 HB2 0.22 -0.18 0.13 -0.04 2.97 3.10 2d8sA13 CYS 35 HB3 0.58 0.18 -0.22 -0.04 2.97 3.48 2d8sA13 HIS 36 H 0.11 0.11 0.08 -0.55 8.41 8.17 2d8sA13 HIS 36 HA -0.09 0.15 0.35 -0.75 4.63 4.29 2d8sA13 HIS 36 HB2 -0.11 -0.10 0.12 -0.04 3.26 3.13 2d8sA13 HIS 36 HB3 -0.09 0.04 -0.01 -0.04 3.20 3.10 2d8sA13 HIS 36 HD2 -0.74 -0.06 0.04 -0.04 6.97 6.16 2d8sA13 HIS 36 HE1 -0.09 0.02 -0.01 -0.04 7.75 7.63 2d8sA13 CYS 37 H 0.04 -0.05 -0.12 -0.55 8.50 7.83 2d8sA13 CYS 37 HA -0.12 0.01 0.30 -0.75 4.58 4.00 2d8sA13 CYS 37 HB2 -0.32 -0.01 0.05 -0.04 2.97 2.65 2d8sA13 CYS 37 HB3 -0.38 0.02 -0.02 -0.04 2.97 2.56 2d8sA13 THR 38 H -0.13 0.08 0.13 -0.55 8.28 7.81 2d8sA13 THR 38 HA -0.15 0.15 0.85 -0.75 4.39 4.48 2d8sA13 THR 38 HB -0.00 0.04 0.16 -0.04 4.32 4.48 2d8sA13 THR 38 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2d8sA13 GLY 39 H -0.36 0.18 -0.18 -0.55 8.43 7.53 2d8sA13 GLY 39 HA2 -0.10 0.18 0.52 -0.51 4.01 4.10 2d8sA13 GLY 39 HA3 -0.14 -0.12 0.35 -0.51 4.01 3.59 2d8sA13 SER 40 H -0.11 0.02 0.12 -0.55 8.46 7.94 2d8sA13 SER 40 HA -0.07 0.31 0.88 -0.75 4.49 4.85 2d8sA13 SER 40 HB2 -0.06 -0.13 0.20 -0.04 3.95 3.92 2d8sA13 SER 40 HB3 -0.03 0.10 0.04 -0.04 3.93 4.01 2d8sA13 LEU 41 H -0.14 0.08 0.13 -0.55 8.37 7.89 2d8sA13 LEU 41 HA -0.23 0.28 0.80 -0.75 4.35 4.45 2d8sA13 LEU 41 HB2 -0.06 -0.09 0.05 -0.04 1.64 1.51 2d8sA13 LEU 41 HB3 -0.03 0.27 0.07 -0.04 1.64 1.91 2d8sA13 LEU 41 HG 0.05 0.05 0.04 -0.04 1.64 1.74 2d8sA13 LEU 41 HD13 0.05 0.03 -0.01 -0.04 0.93 0.96 2d8sA13 LEU 41 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.78 2d8sA13 HIS 42 H -0.38 0.00 -0.46 -0.55 8.41 7.03 2d8sA13 HIS 42 HA -0.27 0.00 0.26 -0.75 4.63 3.86 2d8sA13 HIS 42 HB2 -0.31 -0.23 0.01 -0.04 3.26 2.69 2d8sA13 HIS 42 HB3 -0.37 0.14 -0.10 -0.04 3.20 2.82 2d8sA13 HIS 42 HD2 -0.04 0.04 -0.00 -0.04 6.97 6.93 2d8sA13 HIS 42 HE1 -0.05 -0.08 0.01 -0.04 7.75 7.59 2d8sA13 PHE 43 H -1.12 0.01 -0.91 -0.55 8.34 5.76 2d8sA13 PHE 43 HA -0.05 0.20 0.31 -0.75 4.62 4.33 2d8sA13 PHE 43 HB2 -0.02 -0.03 -0.08 -0.04 3.15 2.98 2d8sA13 PHE 43 HB3 -0.00 0.02 -0.20 -0.04 3.06 2.84 2d8sA13 PHE 43 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.11 2d8sA13 PHE 43 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2d8sA13 PHE 43 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 2d8sA13 VAL 44 H -0.12 0.35 0.47 -0.55 8.24 8.39 2d8sA13 VAL 44 HA -0.20 -0.11 0.85 -0.75 4.13 3.92 2d8sA13 VAL 44 HB -0.25 -0.21 0.18 -0.04 2.12 1.80 2d8sA13 VAL 44 HG13 -0.43 0.05 0.01 -0.04 0.97 0.56 2d8sA13 VAL 44 HG23 -0.25 0.03 -0.09 -0.04 0.95 0.59 2d8sA13 HIS 45 H -0.11 -0.04 0.22 -0.55 8.41 7.93 2d8sA13 HIS 45 HA -0.03 0.59 0.74 -0.75 4.63 5.18 2d8sA13 HIS 45 HB2 -0.04 -0.16 0.26 -0.04 3.26 3.28 2d8sA13 HIS 45 HB3 -0.02 -0.11 0.14 -0.04 3.20 3.16 2d8sA13 HIS 45 HD2 -0.01 0.14 -0.47 -0.04 6.97 6.58 2d8sA13 HIS 45 HE1 -0.00 0.07 -0.10 -0.04 7.75 7.66 2d8sA13 GLN 46 H 0.05 0.41 0.17 -0.55 8.47 8.55 2d8sA13 GLN 46 HA 0.01 0.09 0.33 -0.75 4.36 4.03 2d8sA13 GLN 46 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 2d8sA13 GLN 46 HB3 0.00 0.06 0.21 -0.04 2.02 2.25 2d8sA13 GLN 46 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 2d8sA13 GLN 46 HG3 0.02 -0.02 -0.20 -0.04 2.39 2.14 2d8sA13 GLN 46 HE21 0.02 0.01 0.02 -0.04 6.97 6.97 2d8sA13 GLN 46 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 2d8sA13 ALA 47 H 0.03 0.02 -0.33 -0.55 8.40 7.57 2d8sA13 ALA 47 HA 0.03 0.16 0.54 -0.75 4.34 4.31 2d8sA13 ALA 47 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2d8sA13 CYS 48 H 0.08 0.02 0.02 -0.55 8.50 8.08 2d8sA13 CYS 48 HA 0.04 0.05 0.36 -0.75 4.58 4.27 2d8sA13 CYS 48 HB2 -0.01 -0.06 0.24 -0.04 2.97 3.11 2d8sA13 CYS 48 HB3 -0.04 0.01 0.05 -0.04 2.97 2.95 2d8sA13 LEU 49 H -0.01 0.68 -0.35 -0.55 8.37 8.14 2d8sA13 LEU 49 HA -0.09 -0.04 0.32 -0.75 4.35 3.79 2d8sA13 LEU 49 HB2 -0.15 -0.06 -0.04 -0.04 1.64 1.34 2d8sA13 LEU 49 HB3 -0.02 0.25 0.03 -0.04 1.64 1.86 2d8sA13 LEU 49 HG 0.02 0.04 -0.25 -0.04 1.64 1.40 2d8sA13 LEU 49 HD13 -0.69 -0.03 -0.01 -0.04 0.93 0.17 2d8sA13 LEU 49 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 2d8sA13 GLN 50 H 0.05 0.45 -0.18 -0.55 8.47 8.25 2d8sA13 GLN 50 HA 0.10 0.03 0.39 -0.75 4.36 4.14 2d8sA13 GLN 50 HB2 0.05 0.02 0.18 -0.04 2.15 2.35 2d8sA13 GLN 50 HB3 0.05 -0.05 0.05 -0.04 2.02 2.03 2d8sA13 GLN 50 HG2 0.05 -0.04 0.10 -0.04 2.40 2.47 2d8sA13 GLN 50 HG3 0.05 0.17 0.26 -0.04 2.39 2.83 2d8sA13 GLN 50 HE21 0.03 0.07 0.03 -0.04 6.97 7.05 2d8sA13 GLN 50 HE22 0.02 -0.08 -0.01 -0.04 7.69 7.58 2d8sA13 GLN 51 H 0.07 0.30 -0.09 -0.55 8.47 8.20 2d8sA13 GLN 51 HA 0.04 -0.00 0.38 -0.75 4.36 4.02 2d8sA13 GLN 51 HB2 0.07 0.15 0.18 -0.04 2.15 2.50 2d8sA13 GLN 51 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 2d8sA13 GLN 51 HG2 0.03 0.00 0.04 -0.04 2.40 2.43 2d8sA13 GLN 51 HG3 0.04 -0.00 0.03 -0.04 2.39 2.41 2d8sA13 GLN 51 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 2d8sA13 GLN 51 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2d8sA13 TRP 52 H 0.23 0.45 -0.25 -0.55 7.97 7.86 2d8sA13 TRP 52 HA -0.03 -0.01 0.46 -0.75 4.62 4.29 2d8sA13 TRP 52 HB2 -0.07 -0.09 0.07 -0.04 3.23 3.09 2d8sA13 TRP 52 HB3 -0.09 0.16 0.15 -0.04 3.23 3.41 2d8sA13 TRP 52 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.12 2d8sA13 TRP 52 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 2d8sA13 TRP 52 HE3 -0.03 0.13 -0.25 -0.04 7.59 7.40 2d8sA13 TRP 52 HZ2 0.08 -0.08 -0.04 -0.04 7.44 7.36 2d8sA13 TRP 52 HZ3 0.35 0.19 -0.15 -0.04 7.13 7.49 2d8sA13 TRP 52 HH2 0.30 0.06 -0.12 -0.04 7.19 7.39 2d8sA13 ILE 53 H 0.33 0.60 -0.05 -0.55 8.25 8.58 2d8sA13 ILE 53 HA 0.02 0.22 0.41 -0.75 4.18 4.08 2d8sA13 ILE 53 HB 0.16 0.07 0.22 -0.04 1.89 2.30 2d8sA13 ILE 53 HG12 0.58 0.15 0.10 -0.04 1.49 2.28 2d8sA13 ILE 53 HG13 0.52 0.04 0.01 -0.04 1.21 1.74 2d8sA13 ILE 53 HG23 0.10 -0.01 -0.33 -0.04 0.93 0.65 2d8sA13 ILE 53 HD13 0.22 -0.06 -0.13 -0.04 0.88 0.87 2d8sA13 LYS 54 H 0.01 0.58 -0.05 -0.55 8.42 8.41 2d8sA13 LYS 54 HA -0.05 0.02 0.36 -0.75 4.32 3.90 2d8sA13 LYS 54 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 2d8sA13 LYS 54 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2d8sA13 LYS 54 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2d8sA13 LYS 54 HG3 0.02 0.19 0.03 -0.04 1.46 1.67 2d8sA13 LYS 54 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2d8sA13 LYS 54 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2d8sA13 LYS 54 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2d8sA13 LYS 54 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.93 2d8sA13 SER 55 H -0.10 0.51 -0.11 -0.55 8.46 8.21 2d8sA13 SER 55 HA -0.10 -0.02 0.38 -0.75 4.49 4.00 2d8sA13 SER 55 HB2 -0.22 0.08 0.25 -0.04 3.95 4.02 2d8sA13 SER 55 HB3 -0.16 -0.05 0.02 -0.04 3.93 3.70 2d8sA13 SER 56 H -0.54 0.57 -0.09 -0.55 8.46 7.85 2d8sA13 SER 56 HA -0.26 0.06 0.53 -0.75 4.49 4.07 2d8sA13 SER 56 HB2 -0.45 -0.05 0.16 -0.04 3.95 3.56 2d8sA13 SER 56 HB3 -0.58 -0.09 0.09 -0.04 3.93 3.30 2d8sA13 ASP 57 H -0.19 0.39 -1.15 -0.55 8.40 6.89 2d8sA13 ASP 57 HA -0.09 -0.00 0.32 -0.75 4.63 4.10 2d8sA13 ASP 57 HB2 -0.09 -0.02 -0.24 -0.04 2.71 2.32 2d8sA13 ASP 57 HB3 -0.06 -0.11 0.23 -0.04 2.70 2.72 2d8sA13 THR 58 H -0.24 0.47 -0.48 -0.55 8.28 7.48 2d8sA13 THR 58 HA -0.02 0.03 0.91 -0.75 4.39 4.56 2d8sA13 THR 58 HB -0.25 -0.07 0.00 -0.04 4.32 3.96 2d8sA13 THR 58 HG23 0.14 -0.05 -0.19 -0.04 1.22 1.07 2d8sA13 ARG 59 H 0.04 0.11 0.08 -0.55 8.46 8.14 2d8sA13 ARG 59 HA 0.22 0.12 0.60 -0.75 4.34 4.52 2d8sA13 ARG 59 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 2d8sA13 ARG 59 HB3 0.05 0.01 -0.00 -0.04 1.80 1.82 2d8sA13 ARG 59 HG2 0.05 0.03 -0.17 -0.04 1.67 1.53 2d8sA13 ARG 59 HG3 0.02 0.03 -0.04 -0.04 1.67 1.64 2d8sA13 ARG 59 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2d8sA13 ARG 59 HD3 0.04 0.01 -0.05 -0.04 3.22 3.17 2d8sA13 CYS 60 H 0.02 0.01 -0.02 -0.55 8.50 7.96 2d8sA13 CYS 60 HA -0.44 0.15 0.38 -0.75 4.58 3.92 2d8sA13 CYS 60 HB2 -0.05 0.10 -0.15 -0.04 2.97 2.83 2d8sA13 CYS 60 HB3 -0.16 -0.15 -0.70 -0.04 2.97 1.92 2d8sA13 CYS 61 H -0.37 0.05 -0.07 -0.55 8.50 7.56 2d8sA13 CYS 61 HA 0.32 0.20 0.38 -0.75 4.58 4.74 2d8sA13 CYS 61 HB2 -0.10 0.21 0.12 -0.04 2.97 3.16 2d8sA13 CYS 61 HB3 0.04 -0.24 -0.02 -0.04 2.97 2.71 2d8sA13 GLU 62 H 0.27 0.07 0.15 -0.55 8.60 8.55 2d8sA13 GLU 62 HA 0.16 0.28 0.62 -0.75 4.29 4.59 2d8sA13 GLU 62 HB2 0.15 0.06 0.03 -0.04 2.09 2.29 2d8sA13 GLU 62 HB3 0.29 0.11 0.06 -0.04 1.99 2.40 2d8sA13 GLU 62 HG2 0.16 -0.19 0.09 -0.04 2.34 2.36 2d8sA13 GLU 62 HG3 0.17 0.06 0.00 -0.04 2.34 2.53 2d8sA13 LEU 63 H 0.12 -0.12 0.01 -0.55 8.37 7.84 2d8sA13 LEU 63 HA 0.05 0.33 0.86 -0.75 4.35 4.84 2d8sA13 LEU 63 HB2 0.05 -0.22 0.19 -0.04 1.64 1.63 2d8sA13 LEU 63 HB3 0.03 0.10 0.02 -0.04 1.64 1.75 2d8sA13 LEU 63 HG 0.08 -0.08 -0.12 -0.04 1.64 1.48 2d8sA13 LEU 63 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 2d8sA13 LEU 63 HD23 0.04 0.04 -0.04 -0.04 0.89 0.89 2d8sA13 CYS 64 H 0.05 0.03 0.10 -0.55 8.50 8.14 2d8sA13 CYS 64 HA -0.00 0.20 0.37 -0.75 4.58 4.39 2d8sA13 CYS 64 HB2 -0.05 0.10 0.11 -0.04 2.97 3.09 2d8sA13 CYS 64 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 2d8sA13 LYS 65 H 0.04 -0.15 -1.06 -0.55 8.42 6.70 2d8sA13 LYS 65 HA -0.01 0.32 0.07 -0.75 4.32 3.95 2d8sA13 LYS 65 HB2 0.00 0.10 -0.16 -0.04 1.87 1.77 2d8sA13 LYS 65 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2d8sA13 LYS 65 HG2 0.03 0.09 -0.44 -0.04 1.46 1.10 2d8sA13 LYS 65 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 2d8sA13 LYS 65 HD2 0.03 0.12 -0.07 -0.04 1.69 1.73 2d8sA13 LYS 65 HD3 0.04 0.10 -0.09 -0.04 1.68 1.69 2d8sA13 LYS 65 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2d8sA13 LYS 65 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2d8sA13 TYR 66 H -0.02 -0.10 -0.22 -0.55 8.29 7.40 2d8sA13 TYR 66 HA -0.11 0.26 0.83 -0.75 4.56 4.79 2d8sA13 TYR 66 HB2 -0.05 0.05 -0.04 -0.04 3.06 2.97 2d8sA13 TYR 66 HB3 -0.09 -0.15 0.05 -0.04 2.98 2.74 2d8sA13 TYR 66 HD2 0.02 0.00 -0.04 -0.04 7.15 7.09 2d8sA13 TYR 66 HE2 0.09 0.06 0.01 -0.04 6.85 6.97 2d8sA13 GLU 67 H -0.54 0.19 0.13 -0.55 8.60 7.83 2d8sA13 GLU 67 HA -0.33 -0.01 0.30 -0.75 4.29 3.49 2d8sA13 GLU 67 HB2 -0.27 -0.02 0.13 -0.04 2.09 1.88 2d8sA13 GLU 67 HB3 -0.35 0.03 0.09 -0.04 1.99 1.71 2d8sA13 GLU 67 HG2 -0.10 0.15 -0.11 -0.04 2.34 2.24 2d8sA13 GLU 67 HG3 -0.11 -0.07 -0.09 -0.04 2.34 2.02 2d8sA13 PHE 68 H -0.27 0.37 0.25 -0.55 8.34 8.14 2d8sA13 PHE 68 HA 0.06 0.22 0.49 -0.75 4.62 4.63 2d8sA13 PHE 68 HB2 0.07 0.11 0.05 -0.04 3.15 3.33 2d8sA13 PHE 68 HB3 0.03 -0.10 0.06 -0.04 3.06 3.00 2d8sA13 PHE 68 HD2 0.18 0.24 -0.12 -0.04 7.28 7.53 2d8sA13 PHE 68 HE2 0.16 -0.01 -0.28 -0.04 7.38 7.21 2d8sA13 PHE 68 HZ -0.06 -0.23 -0.05 -0.04 7.32 6.94 2d8sA13 ILE 69 H 0.23 0.13 0.15 -0.55 8.25 8.22 2d8sA13 ILE 69 HA 0.07 0.09 0.41 -0.75 4.18 4.01 2d8sA13 ILE 69 HB 0.08 -0.04 0.21 -0.04 1.89 2.11 2d8sA13 ILE 69 HG12 0.08 -0.03 0.05 -0.04 1.49 1.55 2d8sA13 ILE 69 HG13 0.12 0.07 0.08 -0.04 1.21 1.44 2d8sA13 ILE 69 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.89 2d8sA13 ILE 69 HD13 0.16 0.03 0.09 -0.04 0.88 1.12 2d8sA13 MET 70 H 0.05 0.32 0.22 -0.55 8.47 8.52 2d8sA13 MET 70 HA 0.06 0.16 0.89 -0.75 4.52 4.88 2d8sA13 MET 70 HB2 0.10 0.06 -0.12 -0.04 2.15 2.15 2d8sA13 MET 70 HB3 0.04 -0.00 0.13 -0.04 2.03 2.16 2d8sA13 MET 70 HG2 0.04 -0.02 -0.03 -0.04 2.63 2.58 2d8sA13 MET 70 HG3 0.04 -0.00 -0.12 -0.04 2.56 2.44 2d8sA13 MET 70 HE3 0.06 -0.00 0.01 -0.04 2.10 2.13 2d8sA13 GLU 71 H 0.04 0.21 -0.14 -0.55 8.60 8.16 2d8sA13 GLU 71 HA 0.02 -0.00 0.26 -0.75 4.29 3.82 2d8sA13 GLU 71 HB2 0.02 0.01 -0.21 -0.04 2.09 1.87 2d8sA13 GLU 71 HB3 0.02 0.01 0.21 -0.04 1.99 2.19 2d8sA13 GLU 71 HG2 0.02 -0.00 0.05 -0.04 2.34 2.36 2d8sA13 GLU 71 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2d8sA13 THR 72 H 0.02 0.08 -0.43 -0.55 8.28 7.40 2d8sA13 THR 72 HA 0.01 0.05 0.61 -0.75 4.39 4.30 2d8sA13 THR 72 HB 0.00 -0.02 -0.10 -0.04 4.32 4.16 2d8sA13 THR 72 HG23 -0.00 -0.05 -0.20 -0.04 1.22 0.92 2d8sA13 LYS 73 H 0.01 0.07 0.07 -0.55 8.42 8.01 2d8sA13 LYS 73 HA 0.01 0.24 0.92 -0.75 4.32 4.74 2d8sA13 LYS 73 HB2 0.02 -0.01 -0.11 -0.04 1.87 1.72 2d8sA13 LYS 73 HB3 0.01 -0.02 0.06 -0.04 1.79 1.81 2d8sA13 LYS 73 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2d8sA13 LYS 73 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2d8sA13 LYS 73 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2d8sA13 LYS 73 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 2d8sA13 LYS 73 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2d8sA13 LYS 73 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2d8sA13 LEU 74 H 0.01 0.05 0.11 -0.55 8.37 7.99 2d8sA13 LEU 74 HA 0.00 0.21 0.94 -0.75 4.35 4.75 2d8sA13 LEU 74 HB2 0.01 0.00 -0.09 -0.04 1.64 1.52 2d8sA13 LEU 74 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 2d8sA13 LEU 74 HG 0.00 0.11 -0.23 -0.04 1.64 1.49 2d8sA13 LEU 74 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 2d8sA13 LEU 74 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2d8sA13 SER 75 H -0.01 0.19 0.07 -0.55 8.46 8.16 2d8sA13 SER 75 HA -0.00 0.07 0.70 -0.75 4.49 4.51 2d8sA13 SER 75 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 2d8sA13 SER 75 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2d8sA13 GLY 76 H -0.00 0.07 0.09 -0.55 8.43 8.05 2d8sA13 GLY 76 HA2 -0.00 0.12 0.52 -0.51 4.01 4.13 2d8sA13 GLY 76 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 2d8sA13 PRO 77 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2d8sA13 PRO 77 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 2d8sA13 PRO 77 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2d8sA13 PRO 77 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 2d8sA13 PRO 77 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2d8sA13 PRO 77 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2d8sA13 PRO 77 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2d8sA13 SER 78 H -0.00 0.19 0.15 -0.55 8.46 8.25 2d8sA13 SER 78 HA -0.00 0.14 0.88 -0.75 4.49 4.76 2d8sA13 SER 78 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 2d8sA13 SER 78 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 2d8sA13 SER 79 H -0.00 0.19 0.06 -0.55 8.46 8.17 2d8sA13 SER 79 HA -0.00 0.08 0.60 -0.75 4.49 4.41 2d8sA13 SER 79 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 2d8sA13 SER 79 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2d8sA13 GLY 80 H -0.00 0.26 0.12 -0.55 8.43 8.26 2d8sA13 GLY 80 HA2 -0.00 0.04 0.14 -0.51 4.01 3.67 2d8sA13 GLY 80 HA3 -0.01 0.22 0.54 -0.51 4.01 4.25