============================================================================= 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 -11.419 -0.996 1.267 -99.200 -91.000 HIS 36 0.900 8.854 -7.976 -0.894 -99.200 -91.000 HIS 42 0.900 1.329 -4.335 -0.677 -99.200 -91.000 PHE 43 1.000 -3.286 -7.740 -5.541 -99.200 -91.000 HIS 45 0.900 -8.007 1.923 -7.375 -99.200 -91.000 TRP 52 1.040 -0.262 4.377 3.156 -99.200 -91.000 TRP6 52 1.020 2.082 4.344 2.884 -99.200 -91.000 TYR 66 0.840 10.436 -1.549 -5.022 -99.200 -91.000 PHE 68 1.000 5.115 1.779 -1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA5 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.62 2d8sA5 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 2d8sA5 SER 2 H 0.00 0.13 -0.02 -0.55 8.46 8.03 2d8sA5 SER 2 HA 0.00 0.23 0.92 -0.75 4.49 4.89 2d8sA5 SER 2 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2d8sA5 SER 2 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2d8sA5 SER 3 H 0.00 0.22 -0.10 -0.55 8.46 8.05 2d8sA5 SER 3 HA 0.00 0.06 0.49 -0.75 4.49 4.29 2d8sA5 SER 3 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 2d8sA5 SER 3 HB3 0.00 0.03 -0.05 -0.04 3.93 3.88 2d8sA5 GLY 4 H 0.00 0.23 0.25 -0.55 8.43 8.37 2d8sA5 GLY 4 HA2 0.00 0.15 0.94 -0.51 4.01 4.59 2d8sA5 GLY 4 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2d8sA5 SER 5 H 0.00 0.11 0.13 -0.55 8.46 8.16 2d8sA5 SER 5 HA 0.00 0.08 0.34 -0.75 4.49 4.15 2d8sA5 SER 5 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 2d8sA5 SER 5 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2d8sA5 SER 6 H 0.00 -0.03 -0.12 -0.55 8.46 7.76 2d8sA5 SER 6 HA 0.00 -0.04 0.33 -0.75 4.49 4.02 2d8sA5 SER 6 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2d8sA5 SER 6 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2d8sA5 GLY 7 H -0.00 0.04 0.07 -0.55 8.43 7.99 2d8sA5 GLY 7 HA2 0.00 0.12 0.62 -0.51 4.01 4.24 2d8sA5 GLY 7 HA3 0.00 0.08 0.41 -0.51 4.01 4.00 2d8sA5 THR 8 H -0.00 0.26 0.12 -0.55 8.28 8.11 2d8sA5 THR 8 HA -0.00 0.17 0.64 -0.75 4.39 4.44 2d8sA5 THR 8 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 2d8sA5 THR 8 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 2d8sA5 SER 9 H -0.01 0.24 0.13 -0.55 8.46 8.28 2d8sA5 SER 9 HA -0.01 0.03 0.61 -0.75 4.49 4.36 2d8sA5 SER 9 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 2d8sA5 SER 9 HB3 -0.02 0.09 -0.16 -0.04 3.93 3.80 2d8sA5 ILE 10 H -0.01 0.09 0.12 -0.55 8.25 7.90 2d8sA5 ILE 10 HA -0.01 0.09 0.49 -0.75 4.18 4.01 2d8sA5 ILE 10 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 2d8sA5 ILE 10 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.49 2d8sA5 ILE 10 HG13 -0.01 0.05 -0.16 -0.04 1.21 1.04 2d8sA5 ILE 10 HG23 -0.01 -0.00 0.00 -0.04 0.93 0.88 2d8sA5 ILE 10 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 2d8sA5 THR 11 H -0.01 0.10 0.06 -0.55 8.28 7.88 2d8sA5 THR 11 HA -0.01 0.25 0.93 -0.75 4.39 4.80 2d8sA5 THR 11 HB -0.00 -0.05 0.21 -0.04 4.32 4.44 2d8sA5 THR 11 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2d8sA5 PRO 12 HA -0.00 0.05 0.39 -0.51 4.44 4.36 2d8sA5 PRO 12 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.28 2d8sA5 PRO 12 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2d8sA5 PRO 12 HG2 -0.01 0.05 -0.13 -0.04 2.03 1.91 2d8sA5 PRO 12 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.97 2d8sA5 PRO 12 HD2 -0.01 0.19 0.08 -0.04 3.68 3.90 2d8sA5 PRO 12 HD3 -0.01 0.04 -0.35 -0.04 3.65 3.28 2d8sA5 SER 13 H -0.00 0.08 0.11 -0.55 8.46 8.10 2d8sA5 SER 13 HA 0.00 0.09 0.48 -0.75 4.49 4.31 2d8sA5 SER 13 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2d8sA5 SER 13 HB3 0.00 -0.00 0.14 -0.04 3.93 4.02 2d8sA5 SER 14 H 0.01 0.27 0.31 -0.55 8.46 8.50 2d8sA5 SER 14 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2d8sA5 SER 14 HB2 0.00 0.00 -0.21 -0.04 3.95 3.71 2d8sA5 SER 14 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 2d8sA5 GLN 15 H 0.03 0.16 0.12 -0.55 8.47 8.23 2d8sA5 GLN 15 HA 0.03 0.22 0.90 -0.75 4.36 4.75 2d8sA5 GLN 15 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2d8sA5 GLN 15 HB3 0.01 0.02 -0.11 -0.04 2.02 1.90 2d8sA5 GLN 15 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.28 2d8sA5 GLN 15 HG3 0.03 0.09 -0.50 -0.04 2.39 1.97 2d8sA5 GLN 15 HE21 0.01 0.09 -0.01 -0.04 6.97 7.02 2d8sA5 GLN 15 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2d8sA5 ASP 16 H 0.02 0.12 0.12 -0.55 8.40 8.11 2d8sA5 ASP 16 HA 0.16 0.09 0.48 -0.75 4.63 4.61 2d8sA5 ASP 16 HB2 -0.07 -0.04 0.20 -0.04 2.71 2.77 2d8sA5 ASP 16 HB3 -0.05 0.06 0.07 -0.04 2.70 2.74 2d8sA5 ILE 17 H 0.12 0.28 0.32 -0.55 8.25 8.43 2d8sA5 ILE 17 HA 0.07 0.05 0.81 -0.75 4.18 4.36 2d8sA5 ILE 17 HB 0.05 -0.03 -0.20 -0.04 1.89 1.67 2d8sA5 ILE 17 HG12 0.05 -0.07 -0.11 -0.04 1.49 1.32 2d8sA5 ILE 17 HG13 0.07 0.12 0.14 -0.04 1.21 1.49 2d8sA5 ILE 17 HG23 0.05 -0.04 -0.34 -0.04 0.93 0.55 2d8sA5 ILE 17 HD13 0.09 0.08 -0.11 -0.04 0.88 0.90 2d8sA5 CYS 18 H -0.08 0.31 0.19 -0.55 8.50 8.38 2d8sA5 CYS 18 HA -0.24 0.42 0.52 -0.75 4.58 4.53 2d8sA5 CYS 18 HB2 -1.31 0.21 0.20 -0.04 2.97 2.03 2d8sA5 CYS 18 HB3 -0.39 -0.36 0.17 -0.04 2.97 2.35 2d8sA5 ARG 19 H -0.27 -0.03 0.27 -0.55 8.46 7.88 2d8sA5 ARG 19 HA -0.12 0.29 0.93 -0.75 4.34 4.68 2d8sA5 ARG 19 HB2 -0.09 -0.04 0.01 -0.04 1.90 1.74 2d8sA5 ARG 19 HB3 -0.15 0.40 -0.09 -0.04 1.80 1.92 2d8sA5 ARG 19 HG2 -0.26 -0.10 -0.05 -0.04 1.67 1.22 2d8sA5 ARG 19 HG3 -0.20 0.02 -0.39 -0.04 1.67 1.05 2d8sA5 ARG 19 HD2 -0.14 -0.07 -0.21 -0.04 3.22 2.76 2d8sA5 ARG 19 HD3 -0.29 0.08 -0.23 -0.04 3.22 2.74 2d8sA5 ILE 20 H -0.31 -0.14 0.19 -0.55 8.25 7.44 2d8sA5 ILE 20 HA -0.19 0.23 0.56 -0.75 4.18 4.02 2d8sA5 ILE 20 HB -0.15 -0.17 0.12 -0.04 1.89 1.65 2d8sA5 ILE 20 HG12 -0.09 0.12 -0.03 -0.04 1.49 1.44 2d8sA5 ILE 20 HG13 -0.22 -0.09 0.03 -0.04 1.21 0.89 2d8sA5 ILE 20 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 2d8sA5 ILE 20 HD13 -0.12 0.00 -0.14 -0.04 0.88 0.57 2d8sA5 CYS 21 H -0.31 -0.19 -0.01 -0.55 8.50 7.44 2d8sA5 CYS 21 HA -0.09 0.31 0.82 -0.75 4.58 4.88 2d8sA5 CYS 21 HB2 0.01 0.09 0.01 -0.04 2.97 3.04 2d8sA5 CYS 21 HB3 -0.03 -0.04 -0.03 -0.04 2.97 2.83 2d8sA5 HIS 22 H -0.35 -0.28 -0.33 -0.55 8.41 6.91 2d8sA5 HIS 22 HA -0.05 0.42 0.12 -0.75 4.63 4.36 2d8sA5 HIS 22 HB2 -0.01 0.23 0.15 -0.04 3.26 3.60 2d8sA5 HIS 22 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 2d8sA5 HIS 22 HD2 -0.04 0.10 0.05 -0.04 6.97 7.04 2d8sA5 HIS 22 HE1 -0.01 -0.03 -0.10 -0.04 7.75 7.57 2d8sA5 CYS 23 H -0.05 -0.06 0.00 -0.55 8.50 7.84 2d8sA5 CYS 23 HA 0.07 0.25 0.84 -0.75 4.58 4.99 2d8sA5 CYS 23 HB2 0.18 -0.10 -0.06 -0.04 2.97 2.94 2d8sA5 CYS 23 HB3 0.11 0.01 0.06 -0.04 2.97 3.11 2d8sA5 GLU 24 H 0.08 0.14 0.11 -0.55 8.60 8.38 2d8sA5 GLU 24 HA 0.08 0.08 0.44 -0.75 4.29 4.14 2d8sA5 GLU 24 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2d8sA5 GLU 24 HB3 0.03 0.10 -0.05 -0.04 1.99 2.03 2d8sA5 GLU 24 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2d8sA5 GLU 24 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 2d8sA5 GLY 25 H 0.09 0.16 0.22 -0.55 8.43 8.35 2d8sA5 GLY 25 HA2 0.10 0.11 0.55 -0.51 4.01 4.26 2d8sA5 GLY 25 HA3 0.07 -0.06 0.43 -0.51 4.01 3.93 2d8sA5 ASP 26 H -0.31 0.29 0.03 -0.55 8.40 7.86 2d8sA5 ASP 26 HA -0.06 0.21 0.61 -0.75 4.63 4.63 2d8sA5 ASP 26 HB2 -0.16 -0.24 0.04 -0.04 2.71 2.30 2d8sA5 ASP 26 HB3 -0.08 -0.04 0.13 -0.04 2.70 2.67 2d8sA5 ASP 27 H -0.04 0.16 0.13 -0.55 8.40 8.10 2d8sA5 ASP 27 HA -0.03 0.14 0.37 -0.75 4.63 4.36 2d8sA5 ASP 27 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.69 2d8sA5 ASP 27 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 2d8sA5 GLU 28 H -0.05 -0.03 -0.14 -0.55 8.60 7.83 2d8sA5 GLU 28 HA -0.03 0.22 0.68 -0.75 4.29 4.41 2d8sA5 GLU 28 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 2d8sA5 GLU 28 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 2d8sA5 GLU 28 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 2d8sA5 GLU 28 HG3 -0.02 0.08 -0.01 -0.04 2.34 2.35 2d8sA5 SER 29 H -0.11 -0.12 -0.33 -0.55 8.46 7.35 2d8sA5 SER 29 HA -0.07 0.19 0.91 -0.75 4.49 4.76 2d8sA5 SER 29 HB2 -0.21 -0.17 0.17 -0.04 3.95 3.70 2d8sA5 SER 29 HB3 -0.12 0.04 -0.01 -0.04 3.93 3.79 2d8sA5 PRO 30 HA -0.03 -0.06 0.38 -0.51 4.44 4.21 2d8sA5 PRO 30 HB2 -0.01 0.03 -0.16 -0.04 2.28 2.11 2d8sA5 PRO 30 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.04 2d8sA5 PRO 30 HG2 -0.00 -0.05 -0.07 -0.04 2.03 1.87 2d8sA5 PRO 30 HG3 -0.02 0.14 -0.04 -0.04 2.03 2.07 2d8sA5 PRO 30 HD2 -0.03 0.22 -0.41 -0.04 3.68 3.41 2d8sA5 PRO 30 HD3 -0.05 0.06 -1.00 -0.04 3.65 2.62 2d8sA5 LEU 31 H 0.06 0.09 0.12 -0.55 8.37 8.08 2d8sA5 LEU 31 HA 0.15 0.16 0.29 -0.75 4.35 4.19 2d8sA5 LEU 31 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 2d8sA5 LEU 31 HB3 0.11 0.05 -0.10 -0.04 1.64 1.66 2d8sA5 LEU 31 HG 0.13 -0.14 0.15 -0.04 1.64 1.74 2d8sA5 LEU 31 HD13 0.04 -0.05 -0.12 -0.04 0.93 0.76 2d8sA5 LEU 31 HD23 0.12 0.04 -0.17 -0.04 0.89 0.83 2d8sA5 ILE 32 H 0.06 0.42 0.35 -0.55 8.25 8.53 2d8sA5 ILE 32 HA 0.03 0.16 0.88 -0.75 4.18 4.51 2d8sA5 ILE 32 HB 0.04 0.01 -0.01 -0.04 1.89 1.90 2d8sA5 ILE 32 HG12 0.03 0.08 0.12 -0.04 1.49 1.67 2d8sA5 ILE 32 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.10 2d8sA5 ILE 32 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.65 2d8sA5 ILE 32 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2d8sA5 THR 33 H 0.07 0.14 0.09 -0.55 8.28 8.04 2d8sA5 THR 33 HA 0.14 0.12 0.58 -0.75 4.39 4.48 2d8sA5 THR 33 HB 0.14 0.21 -0.00 -0.04 4.32 4.63 2d8sA5 THR 33 HG23 0.19 0.01 -0.04 -0.04 1.22 1.33 2d8sA5 PRO 34 HA 0.09 0.00 0.45 -0.51 4.44 4.47 2d8sA5 PRO 34 HB2 -0.54 0.02 -0.02 -0.04 2.28 1.69 2d8sA5 PRO 34 HB3 -0.42 0.01 0.10 -0.04 2.02 1.67 2d8sA5 PRO 34 HG2 -0.32 -0.05 0.06 -0.04 2.03 1.68 2d8sA5 PRO 34 HG3 -0.72 0.07 0.11 -0.04 2.03 1.45 2d8sA5 PRO 34 HD2 0.05 0.11 0.18 -0.04 3.68 3.97 2d8sA5 PRO 34 HD3 -0.14 0.31 0.34 -0.04 3.65 4.13 2d8sA5 CYS 35 H 0.25 0.23 -0.12 -0.55 8.50 8.31 2d8sA5 CYS 35 HA 0.40 0.23 0.49 -0.75 4.58 4.94 2d8sA5 CYS 35 HB2 0.38 -0.20 0.13 -0.04 2.97 3.24 2d8sA5 CYS 35 HB3 0.70 0.23 -0.22 -0.04 2.97 3.64 2d8sA5 HIS 36 H 0.07 0.10 0.09 -0.55 8.41 8.13 2d8sA5 HIS 36 HA -0.07 0.14 0.36 -0.75 4.63 4.31 2d8sA5 HIS 36 HB2 -0.10 0.05 0.04 -0.04 3.26 3.22 2d8sA5 HIS 36 HB3 -0.20 0.02 0.12 -0.04 3.20 3.10 2d8sA5 HIS 36 HD2 -0.02 -0.04 0.09 -0.04 6.97 6.95 2d8sA5 HIS 36 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.66 2d8sA5 CYS 37 H -0.65 -0.06 -0.12 -0.55 8.50 7.12 2d8sA5 CYS 37 HA -0.77 -0.05 0.33 -0.75 4.58 3.33 2d8sA5 CYS 37 HB2 -0.63 0.03 -0.04 -0.04 2.97 2.29 2d8sA5 CYS 37 HB3 -0.67 -0.01 -0.06 -0.04 2.97 2.20 2d8sA5 THR 38 H -0.29 -0.00 0.19 -0.55 8.28 7.63 2d8sA5 THR 38 HA -0.10 0.22 0.68 -0.75 4.39 4.44 2d8sA5 THR 38 HB -0.03 0.08 0.06 -0.04 4.32 4.39 2d8sA5 THR 38 HG23 -0.03 0.05 0.03 -0.04 1.22 1.23 2d8sA5 GLY 39 H -0.24 -0.07 0.06 -0.55 8.43 7.63 2d8sA5 GLY 39 HA2 -0.15 0.04 0.30 -0.51 4.01 3.68 2d8sA5 GLY 39 HA3 -0.24 -0.07 0.27 -0.51 4.01 3.46 2d8sA5 SER 40 H -0.16 -0.04 0.14 -0.55 8.46 7.85 2d8sA5 SER 40 HA -0.11 0.31 0.99 -0.75 4.49 4.93 2d8sA5 SER 40 HB2 -0.08 -0.09 0.16 -0.04 3.95 3.90 2d8sA5 SER 40 HB3 -0.05 0.09 0.03 -0.04 3.93 3.96 2d8sA5 LEU 41 H -0.15 0.10 0.13 -0.55 8.37 7.91 2d8sA5 LEU 41 HA -0.26 0.24 0.71 -0.75 4.35 4.28 2d8sA5 LEU 41 HB2 -0.07 -0.06 0.06 -0.04 1.64 1.52 2d8sA5 LEU 41 HB3 -0.06 0.15 0.08 -0.04 1.64 1.77 2d8sA5 LEU 41 HG 0.04 0.06 0.03 -0.04 1.64 1.73 2d8sA5 LEU 41 HD13 0.06 0.08 0.01 -0.04 0.93 1.03 2d8sA5 LEU 41 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2d8sA5 HIS 42 H -0.38 0.02 -0.50 -0.55 8.41 7.00 2d8sA5 HIS 42 HA -0.30 -0.03 0.20 -0.75 4.63 3.75 2d8sA5 HIS 42 HB2 -0.36 -0.05 -0.23 -0.04 3.26 2.57 2d8sA5 HIS 42 HB3 -0.39 0.15 -0.20 -0.04 3.20 2.71 2d8sA5 HIS 42 HD2 -0.10 0.13 -0.09 -0.04 6.97 6.86 2d8sA5 HIS 42 HE1 -0.15 -0.05 -0.04 -0.04 7.75 7.48 2d8sA5 PHE 43 H -1.18 0.05 -0.84 -0.55 8.34 5.82 2d8sA5 PHE 43 HA -0.07 0.13 0.22 -0.75 4.62 4.15 2d8sA5 PHE 43 HB2 -0.04 -0.03 -0.05 -0.04 3.15 2.99 2d8sA5 PHE 43 HB3 -0.02 0.00 -0.19 -0.04 3.06 2.81 2d8sA5 PHE 43 HD2 -0.00 -0.04 -0.11 -0.04 7.28 7.09 2d8sA5 PHE 43 HE2 0.00 -0.01 0.02 -0.04 7.38 7.35 2d8sA5 PHE 43 HZ -0.00 -0.00 0.03 -0.04 7.32 7.30 2d8sA5 VAL 44 H -0.13 0.32 0.45 -0.55 8.24 8.33 2d8sA5 VAL 44 HA -0.21 -0.10 0.90 -0.75 4.13 3.96 2d8sA5 VAL 44 HB -0.24 -0.22 0.17 -0.04 2.12 1.78 2d8sA5 VAL 44 HG13 -0.43 0.04 -0.02 -0.04 0.97 0.52 2d8sA5 VAL 44 HG23 -0.27 0.03 -0.11 -0.04 0.95 0.55 2d8sA5 HIS 45 H -0.12 -0.01 0.20 -0.55 8.41 7.93 2d8sA5 HIS 45 HA -0.03 0.35 0.61 -0.75 4.63 4.80 2d8sA5 HIS 45 HB2 -0.04 -0.13 0.26 -0.04 3.26 3.31 2d8sA5 HIS 45 HB3 -0.02 -0.08 0.12 -0.04 3.20 3.17 2d8sA5 HIS 45 HD2 -0.01 0.07 -0.30 -0.04 6.97 6.68 2d8sA5 HIS 45 HE1 -0.01 0.05 -0.15 -0.04 7.75 7.59 2d8sA5 GLN 46 H 0.05 0.40 0.14 -0.55 8.47 8.52 2d8sA5 GLN 46 HA 0.00 0.11 0.30 -0.75 4.36 4.02 2d8sA5 GLN 46 HB2 0.01 0.09 0.15 -0.04 2.15 2.37 2d8sA5 GLN 46 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 2d8sA5 GLN 46 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2d8sA5 GLN 46 HG3 0.02 -0.03 -0.22 -0.04 2.39 2.12 2d8sA5 GLN 46 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 2d8sA5 GLN 46 HE22 0.04 0.26 -0.19 -0.04 7.69 7.75 2d8sA5 ALA 47 H 0.03 -0.01 -0.44 -0.55 8.40 7.44 2d8sA5 ALA 47 HA 0.02 0.14 0.51 -0.75 4.34 4.26 2d8sA5 ALA 47 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2d8sA5 CYS 48 H 0.08 0.01 0.02 -0.55 8.50 8.06 2d8sA5 CYS 48 HA 0.04 0.05 0.36 -0.75 4.58 4.28 2d8sA5 CYS 48 HB2 0.01 -0.05 0.26 -0.04 2.97 3.15 2d8sA5 CYS 48 HB3 -0.03 0.02 0.03 -0.04 2.97 2.95 2d8sA5 LEU 49 H -0.01 0.63 -0.32 -0.55 8.37 8.11 2d8sA5 LEU 49 HA -0.06 -0.03 0.30 -0.75 4.35 3.80 2d8sA5 LEU 49 HB2 -0.14 -0.05 -0.05 -0.04 1.64 1.36 2d8sA5 LEU 49 HB3 -0.01 0.26 0.02 -0.04 1.64 1.88 2d8sA5 LEU 49 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 2d8sA5 LEU 49 HD13 -0.64 -0.03 -0.01 -0.04 0.93 0.21 2d8sA5 LEU 49 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.79 2d8sA5 GLN 50 H 0.05 0.52 -0.27 -0.55 8.47 8.23 2d8sA5 GLN 50 HA 0.11 0.00 0.41 -0.75 4.36 4.13 2d8sA5 GLN 50 HB2 0.05 0.06 0.15 -0.04 2.15 2.36 2d8sA5 GLN 50 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 2d8sA5 GLN 50 HG2 0.05 -0.06 0.08 -0.04 2.40 2.44 2d8sA5 GLN 50 HG3 0.05 0.14 0.22 -0.04 2.39 2.76 2d8sA5 GLN 50 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 2d8sA5 GLN 50 HE22 0.02 -0.07 0.00 -0.04 7.69 7.60 2d8sA5 GLN 51 H 0.07 0.38 -0.07 -0.55 8.47 8.31 2d8sA5 GLN 51 HA 0.04 0.01 0.40 -0.75 4.36 4.06 2d8sA5 GLN 51 HB2 0.06 0.17 0.18 -0.04 2.15 2.52 2d8sA5 GLN 51 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 2d8sA5 GLN 51 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2d8sA5 GLN 51 HG3 0.03 -0.03 0.03 -0.04 2.39 2.37 2d8sA5 GLN 51 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2d8sA5 GLN 51 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2d8sA5 TRP 52 H 0.24 0.41 -0.47 -0.55 7.97 7.61 2d8sA5 TRP 52 HA -0.02 0.08 0.66 -0.75 4.62 4.59 2d8sA5 TRP 52 HB2 -0.06 -0.07 0.02 -0.04 3.23 3.08 2d8sA5 TRP 52 HB3 -0.07 0.18 0.14 -0.04 3.23 3.45 2d8sA5 TRP 52 HD1 -0.04 0.00 0.01 -0.04 7.22 7.15 2d8sA5 TRP 52 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.15 2d8sA5 TRP 52 HE3 0.04 0.10 -0.37 -0.04 7.59 7.32 2d8sA5 TRP 52 HZ2 0.09 -0.05 -0.03 -0.04 7.44 7.41 2d8sA5 TRP 52 HZ3 0.32 0.38 -0.11 -0.04 7.13 7.69 2d8sA5 TRP 52 HH2 0.23 0.11 -0.04 -0.04 7.19 7.44 2d8sA5 ILE 53 H 0.31 0.54 0.06 -0.55 8.25 8.62 2d8sA5 ILE 53 HA 0.03 0.01 0.39 -0.75 4.18 3.85 2d8sA5 ILE 53 HB 0.17 0.06 0.12 -0.04 1.89 2.19 2d8sA5 ILE 53 HG12 0.68 0.09 -0.13 -0.04 1.49 2.08 2d8sA5 ILE 53 HG13 0.52 0.17 -0.04 -0.04 1.21 1.82 2d8sA5 ILE 53 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.79 2d8sA5 ILE 53 HD13 0.24 -0.02 -0.11 -0.04 0.88 0.94 2d8sA5 LYS 54 H 0.03 0.69 -0.03 -0.55 8.42 8.56 2d8sA5 LYS 54 HA -0.02 0.03 0.35 -0.75 4.32 3.91 2d8sA5 LYS 54 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 2d8sA5 LYS 54 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2d8sA5 LYS 54 HG2 -0.01 0.12 0.04 -0.04 1.46 1.58 2d8sA5 LYS 54 HG3 -0.04 0.03 -0.21 -0.04 1.46 1.20 2d8sA5 LYS 54 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2d8sA5 LYS 54 HD3 0.01 -0.02 0.07 -0.04 1.68 1.69 2d8sA5 LYS 54 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2d8sA5 LYS 54 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2d8sA5 SER 55 H -0.13 0.16 -0.46 -0.55 8.46 7.48 2d8sA5 SER 55 HA -0.11 0.10 0.52 -0.75 4.49 4.24 2d8sA5 SER 55 HB2 -0.19 0.09 0.19 -0.04 3.95 4.00 2d8sA5 SER 55 HB3 -0.19 -0.00 -0.01 -0.04 3.93 3.69 2d8sA5 SER 56 H -0.59 0.45 0.06 -0.55 8.46 7.83 2d8sA5 SER 56 HA -0.37 0.02 0.36 -0.75 4.49 3.74 2d8sA5 SER 56 HB2 -1.85 0.22 0.16 -0.04 3.95 2.44 2d8sA5 SER 56 HB3 -0.87 -0.04 -0.02 -0.04 3.93 2.96 2d8sA5 ASP 57 H -0.28 0.32 -0.54 -0.55 8.40 7.35 2d8sA5 ASP 57 HA -0.08 0.10 0.25 -0.75 4.63 4.15 2d8sA5 ASP 57 HB2 -0.09 0.20 0.02 -0.04 2.71 2.80 2d8sA5 ASP 57 HB3 -0.06 -0.15 0.18 -0.04 2.70 2.64 2d8sA5 THR 58 H -0.15 0.12 -0.26 -0.55 8.28 7.45 2d8sA5 THR 58 HA 0.03 0.12 0.80 -0.75 4.39 4.59 2d8sA5 THR 58 HB 0.15 -0.07 -0.01 -0.04 4.32 4.36 2d8sA5 THR 58 HG23 0.16 -0.07 -0.20 -0.04 1.22 1.07 2d8sA5 ARG 59 H 0.06 0.19 -0.08 -0.55 8.46 8.08 2d8sA5 ARG 59 HA 0.23 0.02 0.30 -0.75 4.34 4.13 2d8sA5 ARG 59 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2d8sA5 ARG 59 HB3 0.01 0.01 -0.04 -0.04 1.80 1.75 2d8sA5 ARG 59 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 2d8sA5 ARG 59 HG3 0.08 0.00 -0.02 -0.04 1.67 1.69 2d8sA5 ARG 59 HD2 0.06 -0.06 -0.12 -0.04 3.22 3.06 2d8sA5 ARG 59 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2d8sA5 CYS 60 H -0.04 -0.00 -0.42 -0.55 8.50 7.49 2d8sA5 CYS 60 HA -0.63 0.14 0.42 -0.75 4.58 3.76 2d8sA5 CYS 60 HB2 -0.09 0.11 -0.22 -0.04 2.97 2.73 2d8sA5 CYS 60 HB3 -0.20 -0.13 -0.67 -0.04 2.97 1.94 2d8sA5 CYS 61 H -0.40 0.09 -0.10 -0.55 8.50 7.53 2d8sA5 CYS 61 HA 0.16 0.20 0.40 -0.75 4.58 4.59 2d8sA5 CYS 61 HB2 0.05 0.23 0.12 -0.04 2.97 3.34 2d8sA5 CYS 61 HB3 0.08 -0.30 0.02 -0.04 2.97 2.72 2d8sA5 GLU 62 H 0.22 0.06 0.15 -0.55 8.60 8.49 2d8sA5 GLU 62 HA 0.13 0.28 0.63 -0.75 4.29 4.58 2d8sA5 GLU 62 HB2 0.13 0.06 0.02 -0.04 2.09 2.25 2d8sA5 GLU 62 HB3 0.24 0.11 0.06 -0.04 1.99 2.36 2d8sA5 GLU 62 HG2 0.23 0.02 0.10 -0.04 2.34 2.66 2d8sA5 GLU 62 HG3 0.14 -0.22 0.12 -0.04 2.34 2.34 2d8sA5 LEU 63 H 0.12 -0.11 0.05 -0.55 8.37 7.89 2d8sA5 LEU 63 HA 0.06 0.32 0.81 -0.75 4.35 4.79 2d8sA5 LEU 63 HB2 0.09 -0.21 0.19 -0.04 1.64 1.67 2d8sA5 LEU 63 HB3 0.06 0.10 0.03 -0.04 1.64 1.79 2d8sA5 LEU 63 HG 0.08 -0.08 -0.08 -0.04 1.64 1.52 2d8sA5 LEU 63 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 2d8sA5 LEU 63 HD23 0.05 0.04 -0.03 -0.04 0.89 0.90 2d8sA5 CYS 64 H 0.14 0.02 0.10 -0.55 8.50 8.20 2d8sA5 CYS 64 HA 0.06 0.19 0.37 -0.75 4.58 4.45 2d8sA5 CYS 64 HB2 0.08 0.09 0.09 -0.04 2.97 3.19 2d8sA5 CYS 64 HB3 0.43 -0.02 0.12 -0.04 2.97 3.46 2d8sA5 LYS 65 H 0.08 -0.16 -0.87 -0.55 8.42 6.92 2d8sA5 LYS 65 HA -0.00 0.35 0.05 -0.75 4.32 3.96 2d8sA5 LYS 65 HB2 0.02 0.14 -0.22 -0.04 1.87 1.77 2d8sA5 LYS 65 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 2d8sA5 LYS 65 HG2 0.04 0.09 -0.48 -0.04 1.46 1.07 2d8sA5 LYS 65 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 2d8sA5 LYS 65 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 2d8sA5 LYS 65 HD3 0.04 0.21 -0.10 -0.04 1.68 1.79 2d8sA5 LYS 65 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2d8sA5 LYS 65 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2d8sA5 TYR 66 H 0.06 -0.10 -0.22 -0.55 8.29 7.48 2d8sA5 TYR 66 HA -0.06 0.24 0.83 -0.75 4.56 4.81 2d8sA5 TYR 66 HB2 0.03 0.05 -0.04 -0.04 3.06 3.05 2d8sA5 TYR 66 HB3 0.04 -0.15 0.07 -0.04 2.98 2.90 2d8sA5 TYR 66 HD2 0.07 -0.03 0.05 -0.04 7.15 7.20 2d8sA5 TYR 66 HE2 0.06 0.04 0.00 -0.04 6.85 6.91 2d8sA5 GLU 67 H -0.47 0.16 0.13 -0.55 8.60 7.88 2d8sA5 GLU 67 HA -0.38 -0.02 0.26 -0.75 4.29 3.40 2d8sA5 GLU 67 HB2 -0.26 -0.02 0.12 -0.04 2.09 1.88 2d8sA5 GLU 67 HB3 -0.36 0.02 0.02 -0.04 1.99 1.62 2d8sA5 GLU 67 HG2 -0.12 0.19 -0.10 -0.04 2.34 2.27 2d8sA5 GLU 67 HG3 -0.14 -0.08 -0.09 -0.04 2.34 2.00 2d8sA5 PHE 68 H -0.28 0.38 0.21 -0.55 8.34 8.10 2d8sA5 PHE 68 HA -0.04 0.27 0.66 -0.75 4.62 4.77 2d8sA5 PHE 68 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 2d8sA5 PHE 68 HB3 -0.02 -0.08 0.08 -0.04 3.06 3.00 2d8sA5 PHE 68 HD2 0.08 0.17 -0.09 -0.04 7.28 7.40 2d8sA5 PHE 68 HE2 -0.02 -0.04 -0.20 -0.04 7.38 7.08 2d8sA5 PHE 68 HZ -0.11 -0.23 -0.08 -0.04 7.32 6.86 2d8sA5 ILE 69 H 0.18 0.13 0.20 -0.55 8.25 8.21 2d8sA5 ILE 69 HA 0.05 0.02 0.39 -0.75 4.18 3.89 2d8sA5 ILE 69 HB 0.06 -0.05 0.12 -0.04 1.89 1.98 2d8sA5 ILE 69 HG12 0.09 0.00 0.04 -0.04 1.49 1.58 2d8sA5 ILE 69 HG13 0.14 0.08 0.15 -0.04 1.21 1.53 2d8sA5 ILE 69 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.79 2d8sA5 ILE 69 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.86 2d8sA5 MET 70 H 0.03 0.22 0.21 -0.55 8.47 8.39 2d8sA5 MET 70 HA 0.04 0.03 0.48 -0.75 4.52 4.31 2d8sA5 MET 70 HB2 0.07 0.18 -0.17 -0.04 2.15 2.20 2d8sA5 MET 70 HB3 0.04 0.03 -0.08 -0.04 2.03 1.99 2d8sA5 MET 70 HG2 0.03 -0.09 -0.29 -0.04 2.63 2.24 2d8sA5 MET 70 HG3 0.04 -0.07 -0.02 -0.04 2.56 2.47 2d8sA5 MET 70 HE3 0.08 0.01 -0.02 -0.04 2.10 2.13 2d8sA5 GLU 71 H 0.02 0.18 0.04 -0.55 8.60 8.30 2d8sA5 GLU 71 HA 0.01 0.22 0.98 -0.75 4.29 4.75 2d8sA5 GLU 71 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 2d8sA5 GLU 71 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2d8sA5 GLU 71 HG2 0.02 -0.05 -0.14 -0.04 2.34 2.13 2d8sA5 GLU 71 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2d8sA5 THR 72 H 0.01 0.31 0.01 -0.55 8.28 8.06 2d8sA5 THR 72 HA 0.01 0.19 0.83 -0.75 4.39 4.67 2d8sA5 THR 72 HB 0.01 0.02 -0.14 -0.04 4.32 4.17 2d8sA5 THR 72 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 2d8sA5 LYS 73 H 0.01 0.16 0.09 -0.55 8.42 8.12 2d8sA5 LYS 73 HA 0.00 0.11 0.58 -0.75 4.32 4.27 2d8sA5 LYS 73 HB2 0.00 -0.01 0.19 -0.04 1.87 2.01 2d8sA5 LYS 73 HB3 0.00 0.05 -0.02 -0.04 1.79 1.78 2d8sA5 LYS 73 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 2d8sA5 LYS 73 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 2d8sA5 LYS 73 HD2 0.01 -0.10 0.07 -0.04 1.69 1.62 2d8sA5 LYS 73 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2d8sA5 LYS 73 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2d8sA5 LYS 73 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2d8sA5 LEU 74 H 0.00 0.26 0.16 -0.55 8.37 8.24 2d8sA5 LEU 74 HA 0.00 0.03 0.49 -0.75 4.35 4.11 2d8sA5 LEU 74 HB2 -0.00 0.02 0.20 -0.04 1.64 1.82 2d8sA5 LEU 74 HB3 -0.00 0.03 0.07 -0.04 1.64 1.69 2d8sA5 LEU 74 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2d8sA5 LEU 74 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2d8sA5 LEU 74 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 2d8sA5 SER 75 H 0.00 0.32 0.21 -0.55 8.46 8.44 2d8sA5 SER 75 HA -0.00 0.10 0.49 -0.75 4.49 4.32 2d8sA5 SER 75 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2d8sA5 SER 75 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2d8sA5 GLY 76 H -0.00 -0.02 -0.07 -0.55 8.43 7.79 2d8sA5 GLY 76 HA2 -0.00 0.04 0.27 -0.51 4.01 3.80 2d8sA5 GLY 76 HA3 -0.00 0.18 0.76 -0.51 4.01 4.44 2d8sA5 PRO 77 HA -0.00 0.06 0.45 -0.51 4.44 4.44 2d8sA5 PRO 77 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.24 2d8sA5 PRO 77 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2d8sA5 PRO 77 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 2d8sA5 PRO 77 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 2d8sA5 PRO 77 HD2 -0.00 0.14 0.15 -0.04 3.68 3.93 2d8sA5 PRO 77 HD3 -0.00 0.01 0.13 -0.04 3.65 3.74 2d8sA5 SER 78 H -0.00 0.21 0.17 -0.55 8.46 8.29 2d8sA5 SER 78 HA -0.00 0.07 0.71 -0.75 4.49 4.51 2d8sA5 SER 78 HB2 -0.00 0.09 -0.22 -0.04 3.95 3.78 2d8sA5 SER 78 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 2d8sA5 SER 79 H -0.01 0.09 0.11 -0.55 8.46 8.11 2d8sA5 SER 79 HA -0.01 0.02 0.34 -0.75 4.49 4.09 2d8sA5 SER 79 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 2d8sA5 SER 79 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2d8sA5 GLY 80 H -0.01 0.18 0.11 -0.55 8.43 8.16 2d8sA5 GLY 80 HA2 -0.01 0.08 0.24 -0.51 4.01 3.81 2d8sA5 GLY 80 HA3 -0.01 0.15 0.27 -0.51 4.01 3.92