============================================================================= 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 -11.082 -1.725 1.242 -99.200 -91.000 HIS 36 0.900 8.653 -7.808 -0.589 -99.200 -91.000 HIS 42 0.900 1.361 -4.416 -0.977 -99.200 -91.000 PHE 43 1.000 -3.305 -7.888 -5.750 -99.200 -91.000 HIS 45 0.900 -8.064 1.944 -7.390 -99.200 -91.000 TRP 52 1.040 0.004 4.257 2.933 -99.200 -91.000 TRP6 52 1.020 2.354 4.317 2.729 -99.200 -91.000 TYR 66 0.840 10.605 -1.237 -4.663 -99.200 -91.000 PHE 68 1.000 4.903 1.955 -1.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA8 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 2d8sA8 GLY 1 HA3 -0.00 -0.04 0.22 -0.51 4.01 3.68 2d8sA8 SER 2 H -0.00 0.23 0.09 -0.55 8.46 8.24 2d8sA8 SER 2 HA -0.00 0.05 0.67 -0.75 4.49 4.45 2d8sA8 SER 2 HB2 -0.00 0.10 -0.29 -0.04 3.95 3.71 2d8sA8 SER 2 HB3 -0.00 0.00 -0.09 -0.04 3.93 3.80 2d8sA8 SER 3 H -0.00 0.05 0.12 -0.55 8.46 8.07 2d8sA8 SER 3 HA -0.00 0.16 0.63 -0.75 4.49 4.53 2d8sA8 SER 3 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.93 2d8sA8 SER 3 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2d8sA8 GLY 4 H -0.00 0.08 -0.10 -0.55 8.43 7.87 2d8sA8 GLY 4 HA2 -0.00 0.14 0.22 -0.51 4.01 3.86 2d8sA8 GLY 4 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 2d8sA8 SER 5 H 0.00 0.16 0.07 -0.55 8.46 8.15 2d8sA8 SER 5 HA 0.00 0.06 0.35 -0.75 4.49 4.15 2d8sA8 SER 5 HB2 0.00 -0.05 0.14 -0.04 3.95 4.00 2d8sA8 SER 5 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2d8sA8 SER 6 H 0.00 0.07 -0.23 -0.55 8.46 7.75 2d8sA8 SER 6 HA -0.00 0.20 0.96 -0.75 4.49 4.90 2d8sA8 SER 6 HB2 0.00 0.00 -0.06 -0.04 3.95 3.85 2d8sA8 SER 6 HB3 0.00 -0.04 0.14 -0.04 3.93 3.98 2d8sA8 GLY 7 H -0.00 0.22 0.02 -0.55 8.43 8.13 2d8sA8 GLY 7 HA2 -0.01 0.23 0.90 -0.51 4.01 4.63 2d8sA8 GLY 7 HA3 -0.00 -0.16 0.38 -0.51 4.01 3.72 2d8sA8 THR 8 H -0.01 0.12 0.16 -0.55 8.28 8.00 2d8sA8 THR 8 HA -0.01 0.19 0.99 -0.75 4.39 4.81 2d8sA8 THR 8 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 2d8sA8 THR 8 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 2d8sA8 SER 9 H -0.01 0.19 0.16 -0.55 8.46 8.25 2d8sA8 SER 9 HA -0.00 0.22 0.89 -0.75 4.49 4.84 2d8sA8 SER 9 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2d8sA8 SER 9 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.85 2d8sA8 ILE 10 H -0.00 0.20 0.12 -0.55 8.25 8.02 2d8sA8 ILE 10 HA -0.00 0.04 0.41 -0.75 4.18 3.87 2d8sA8 ILE 10 HB -0.00 0.00 0.24 -0.04 1.89 2.09 2d8sA8 ILE 10 HG12 -0.00 0.03 0.12 -0.04 1.49 1.60 2d8sA8 ILE 10 HG13 -0.00 0.02 0.07 -0.04 1.21 1.25 2d8sA8 ILE 10 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2d8sA8 ILE 10 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2d8sA8 THR 11 H -0.00 0.42 0.37 -0.55 8.28 8.52 2d8sA8 THR 11 HA -0.00 0.13 0.61 -0.75 4.39 4.38 2d8sA8 THR 11 HB -0.00 -0.03 -0.07 -0.04 4.32 4.17 2d8sA8 THR 11 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 2d8sA8 PRO 12 HA -0.00 0.07 0.44 -0.51 4.44 4.43 2d8sA8 PRO 12 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 2d8sA8 PRO 12 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2d8sA8 PRO 12 HG2 0.00 0.02 0.14 -0.04 2.03 2.16 2d8sA8 PRO 12 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2d8sA8 PRO 12 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 2d8sA8 PRO 12 HD3 -0.00 0.13 0.10 -0.04 3.65 3.84 2d8sA8 SER 13 H -0.00 0.32 0.33 -0.55 8.46 8.57 2d8sA8 SER 13 HA 0.00 0.11 0.77 -0.75 4.49 4.62 2d8sA8 SER 13 HB2 -0.00 0.03 0.20 -0.04 3.95 4.14 2d8sA8 SER 13 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2d8sA8 SER 14 H 0.01 0.21 0.08 -0.55 8.46 8.21 2d8sA8 SER 14 HA 0.02 0.19 0.84 -0.75 4.49 4.78 2d8sA8 SER 14 HB2 0.01 -0.01 0.21 -0.04 3.95 4.13 2d8sA8 SER 14 HB3 0.02 0.01 0.05 -0.04 3.93 3.98 2d8sA8 GLN 15 H 0.03 0.34 -0.02 -0.55 8.47 8.27 2d8sA8 GLN 15 HA 0.02 0.16 0.94 -0.75 4.36 4.73 2d8sA8 GLN 15 HB2 0.02 0.02 -0.02 -0.04 2.15 2.12 2d8sA8 GLN 15 HB3 0.03 0.02 -0.15 -0.04 2.02 1.88 2d8sA8 GLN 15 HG2 0.01 0.00 -0.09 -0.04 2.40 2.28 2d8sA8 GLN 15 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 2d8sA8 GLN 15 HE21 0.01 0.00 -0.05 -0.04 6.97 6.88 2d8sA8 GLN 15 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.52 2d8sA8 ASP 16 H 0.02 0.16 0.10 -0.55 8.40 8.13 2d8sA8 ASP 16 HA 0.21 0.16 0.76 -0.75 4.63 5.00 2d8sA8 ASP 16 HB2 -0.08 -0.04 0.20 -0.04 2.71 2.75 2d8sA8 ASP 16 HB3 -0.17 0.03 0.03 -0.04 2.70 2.55 2d8sA8 ILE 17 H 0.16 0.33 0.23 -0.55 8.25 8.42 2d8sA8 ILE 17 HA 0.08 0.07 0.76 -0.75 4.18 4.34 2d8sA8 ILE 17 HB 0.06 -0.04 -0.18 -0.04 1.89 1.69 2d8sA8 ILE 17 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.29 2d8sA8 ILE 17 HG13 0.08 0.03 -0.02 -0.04 1.21 1.26 2d8sA8 ILE 17 HG23 0.06 0.02 -0.38 -0.04 0.93 0.59 2d8sA8 ILE 17 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 2d8sA8 CYS 18 H -0.06 0.25 0.15 -0.55 8.50 8.29 2d8sA8 CYS 18 HA -0.21 0.42 0.55 -0.75 4.58 4.59 2d8sA8 CYS 18 HB2 -1.19 0.23 0.21 -0.04 2.97 2.18 2d8sA8 CYS 18 HB3 -0.34 -0.34 0.17 -0.04 2.97 2.41 2d8sA8 ARG 19 H -0.24 -0.07 0.27 -0.55 8.46 7.87 2d8sA8 ARG 19 HA -0.06 0.29 0.94 -0.75 4.34 4.75 2d8sA8 ARG 19 HB2 -0.06 -0.05 0.01 -0.04 1.90 1.76 2d8sA8 ARG 19 HB3 -0.12 0.41 -0.13 -0.04 1.80 1.91 2d8sA8 ARG 19 HG2 -0.25 -0.03 -0.04 -0.04 1.67 1.31 2d8sA8 ARG 19 HG3 -0.20 0.01 -0.36 -0.04 1.67 1.09 2d8sA8 ARG 19 HD2 -0.11 -0.06 -0.16 -0.04 3.22 2.85 2d8sA8 ARG 19 HD3 -0.25 0.04 -0.20 -0.04 3.22 2.77 2d8sA8 ILE 20 H -0.28 -0.14 0.21 -0.55 8.25 7.50 2d8sA8 ILE 20 HA -0.19 0.23 0.58 -0.75 4.18 4.04 2d8sA8 ILE 20 HB -0.14 -0.16 0.13 -0.04 1.89 1.68 2d8sA8 ILE 20 HG12 -0.07 0.10 -0.01 -0.04 1.49 1.48 2d8sA8 ILE 20 HG13 -0.21 -0.08 0.04 -0.04 1.21 0.92 2d8sA8 ILE 20 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.87 2d8sA8 ILE 20 HD13 -0.12 -0.00 -0.10 -0.04 0.88 0.62 2d8sA8 CYS 21 H -0.28 -0.21 -0.01 -0.55 8.50 7.46 2d8sA8 CYS 21 HA -0.10 0.31 0.84 -0.75 4.58 4.88 2d8sA8 CYS 21 HB2 -0.00 0.09 0.01 -0.04 2.97 3.03 2d8sA8 CYS 21 HB3 -0.04 -0.04 -0.04 -0.04 2.97 2.81 2d8sA8 HIS 22 H -0.29 -0.28 -0.31 -0.55 8.41 6.97 2d8sA8 HIS 22 HA -0.06 0.34 0.09 -0.75 4.63 4.26 2d8sA8 HIS 22 HB2 -0.01 0.25 -0.02 -0.04 3.26 3.44 2d8sA8 HIS 22 HB3 -0.01 -0.02 0.11 -0.04 3.20 3.24 2d8sA8 HIS 22 HD2 -0.04 0.28 0.12 -0.04 6.97 7.28 2d8sA8 HIS 22 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.59 2d8sA8 CYS 23 H -0.05 -0.04 -0.01 -0.55 8.50 7.86 2d8sA8 CYS 23 HA 0.08 0.24 0.83 -0.75 4.58 4.96 2d8sA8 CYS 23 HB2 0.17 -0.11 -0.07 -0.04 2.97 2.93 2d8sA8 CYS 23 HB3 0.11 0.03 0.03 -0.04 2.97 3.10 2d8sA8 GLU 24 H 0.08 0.13 0.11 -0.55 8.60 8.37 2d8sA8 GLU 24 HA 0.09 0.05 0.39 -0.75 4.29 4.07 2d8sA8 GLU 24 HB2 0.04 -0.03 0.10 -0.04 2.09 2.17 2d8sA8 GLU 24 HB3 0.04 0.11 -0.04 -0.04 1.99 2.05 2d8sA8 GLU 24 HG2 0.04 0.03 0.07 -0.04 2.34 2.43 2d8sA8 GLU 24 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 2d8sA8 GLY 25 H 0.09 0.13 0.21 -0.55 8.43 8.32 2d8sA8 GLY 25 HA2 0.14 0.10 0.52 -0.51 4.01 4.26 2d8sA8 GLY 25 HA3 0.07 -0.03 0.39 -0.51 4.01 3.93 2d8sA8 ASP 26 H -0.36 0.37 0.01 -0.55 8.40 7.87 2d8sA8 ASP 26 HA -0.07 0.20 0.61 -0.75 4.63 4.61 2d8sA8 ASP 26 HB2 -0.21 -0.14 0.04 -0.04 2.71 2.35 2d8sA8 ASP 26 HB3 -0.09 -0.08 0.11 -0.04 2.70 2.59 2d8sA8 ASP 27 H -0.05 0.16 0.13 -0.55 8.40 8.09 2d8sA8 ASP 27 HA -0.03 0.14 0.38 -0.75 4.63 4.37 2d8sA8 ASP 27 HB2 -0.02 0.04 0.13 -0.04 2.71 2.81 2d8sA8 ASP 27 HB3 -0.03 -0.07 0.13 -0.04 2.70 2.69 2d8sA8 GLU 28 H -0.05 -0.01 -0.09 -0.55 8.60 7.90 2d8sA8 GLU 28 HA -0.03 0.22 0.68 -0.75 4.29 4.41 2d8sA8 GLU 28 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.02 2d8sA8 GLU 28 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 2d8sA8 GLU 28 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2d8sA8 GLU 28 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 2d8sA8 SER 29 H -0.10 -0.12 -0.36 -0.55 8.46 7.33 2d8sA8 SER 29 HA -0.06 0.18 0.95 -0.75 4.49 4.80 2d8sA8 SER 29 HB2 -0.23 0.00 0.15 -0.04 3.95 3.83 2d8sA8 SER 29 HB3 -0.24 -0.11 0.26 -0.04 3.93 3.80 2d8sA8 PRO 30 HA -0.04 -0.06 0.39 -0.51 4.44 4.22 2d8sA8 PRO 30 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.20 2d8sA8 PRO 30 HB3 -0.02 0.12 0.02 -0.04 2.02 2.10 2d8sA8 PRO 30 HG2 -0.00 -0.04 -0.14 -0.04 2.03 1.80 2d8sA8 PRO 30 HG3 -0.01 0.13 -0.04 -0.04 2.03 2.07 2d8sA8 PRO 30 HD2 -0.03 0.19 -0.39 -0.04 3.68 3.41 2d8sA8 PRO 30 HD3 -0.05 0.11 -0.92 -0.04 3.65 2.75 2d8sA8 LEU 31 H 0.05 0.13 0.09 -0.55 8.37 8.09 2d8sA8 LEU 31 HA 0.14 0.24 0.50 -0.75 4.35 4.48 2d8sA8 LEU 31 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.73 2d8sA8 LEU 31 HB3 0.12 0.05 -0.13 -0.04 1.64 1.63 2d8sA8 LEU 31 HG 0.12 -0.14 0.08 -0.04 1.64 1.66 2d8sA8 LEU 31 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.76 2d8sA8 LEU 31 HD23 0.15 -0.00 -0.18 -0.04 0.89 0.82 2d8sA8 ILE 32 H 0.07 0.54 0.24 -0.55 8.25 8.54 2d8sA8 ILE 32 HA 0.04 0.17 0.88 -0.75 4.18 4.52 2d8sA8 ILE 32 HB 0.04 0.03 -0.05 -0.04 1.89 1.87 2d8sA8 ILE 32 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 2d8sA8 ILE 32 HG13 0.02 0.00 -0.09 -0.04 1.21 1.09 2d8sA8 ILE 32 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 2d8sA8 ILE 32 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 2d8sA8 THR 33 H 0.08 0.14 0.07 -0.55 8.28 8.02 2d8sA8 THR 33 HA 0.15 0.12 0.53 -0.75 4.39 4.44 2d8sA8 THR 33 HB 0.15 0.18 -0.03 -0.04 4.32 4.58 2d8sA8 THR 33 HG23 0.19 -0.00 -0.04 -0.04 1.22 1.33 2d8sA8 PRO 34 HA 0.11 -0.04 0.47 -0.51 4.44 4.47 2d8sA8 PRO 34 HB2 -0.34 0.02 -0.00 -0.04 2.28 1.91 2d8sA8 PRO 34 HB3 -0.41 0.02 0.11 -0.04 2.02 1.70 2d8sA8 PRO 34 HG2 -0.34 -0.04 0.08 -0.04 2.03 1.69 2d8sA8 PRO 34 HG3 -0.71 0.07 0.13 -0.04 2.03 1.48 2d8sA8 PRO 34 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 2d8sA8 PRO 34 HD3 -0.13 0.33 0.36 -0.04 3.65 4.17 2d8sA8 CYS 35 H 0.28 0.23 -0.10 -0.55 8.50 8.36 2d8sA8 CYS 35 HA 0.27 0.22 0.49 -0.75 4.58 4.81 2d8sA8 CYS 35 HB2 0.31 -0.17 0.16 -0.04 2.97 3.23 2d8sA8 CYS 35 HB3 0.58 0.25 -0.21 -0.04 2.97 3.55 2d8sA8 HIS 36 H 0.06 0.13 0.09 -0.55 8.41 8.14 2d8sA8 HIS 36 HA -0.06 0.14 0.34 -0.75 4.63 4.29 2d8sA8 HIS 36 HB2 -0.09 0.05 0.05 -0.04 3.26 3.23 2d8sA8 HIS 36 HB3 -0.19 0.03 0.13 -0.04 3.20 3.13 2d8sA8 HIS 36 HD2 -0.04 -0.02 0.09 -0.04 6.97 6.95 2d8sA8 HIS 36 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.67 2d8sA8 CYS 37 H -0.75 -0.03 -0.13 -0.55 8.50 7.04 2d8sA8 CYS 37 HA -0.81 -0.04 0.33 -0.75 4.58 3.30 2d8sA8 CYS 37 HB2 -0.74 0.03 0.02 -0.04 2.97 2.24 2d8sA8 CYS 37 HB3 -0.64 0.00 -0.01 -0.04 2.97 2.28 2d8sA8 THR 38 H -0.31 0.03 0.22 -0.55 8.28 7.67 2d8sA8 THR 38 HA -0.13 0.16 0.53 -0.75 4.39 4.20 2d8sA8 THR 38 HB -0.05 0.04 0.15 -0.04 4.32 4.41 2d8sA8 THR 38 HG23 -0.09 -0.04 0.08 -0.04 1.22 1.13 2d8sA8 GLY 39 H -0.25 -0.06 -0.06 -0.55 8.43 7.51 2d8sA8 GLY 39 HA2 -0.14 0.03 0.28 -0.51 4.01 3.66 2d8sA8 GLY 39 HA3 -0.21 -0.08 0.26 -0.51 4.01 3.47 2d8sA8 SER 40 H -0.15 -0.05 0.15 -0.55 8.46 7.87 2d8sA8 SER 40 HA -0.10 0.30 1.00 -0.75 4.49 4.94 2d8sA8 SER 40 HB2 -0.06 0.01 -0.02 -0.04 3.95 3.84 2d8sA8 SER 40 HB3 -0.07 -0.15 0.20 -0.04 3.93 3.87 2d8sA8 LEU 41 H -0.14 0.09 0.15 -0.55 8.37 7.92 2d8sA8 LEU 41 HA -0.25 0.24 0.75 -0.75 4.35 4.34 2d8sA8 LEU 41 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.55 2d8sA8 LEU 41 HB3 -0.02 0.22 0.10 -0.04 1.64 1.91 2d8sA8 LEU 41 HG 0.04 0.05 0.06 -0.04 1.64 1.75 2d8sA8 LEU 41 HD13 0.06 0.05 0.06 -0.04 0.93 1.07 2d8sA8 LEU 41 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2d8sA8 HIS 42 H -0.36 0.02 -0.47 -0.55 8.41 7.06 2d8sA8 HIS 42 HA -0.28 -0.04 0.22 -0.75 4.63 3.78 2d8sA8 HIS 42 HB2 -0.35 -0.04 -0.22 -0.04 3.26 2.62 2d8sA8 HIS 42 HB3 -0.37 0.10 -0.15 -0.04 3.20 2.73 2d8sA8 HIS 42 HD2 -0.08 0.04 -0.05 -0.04 6.97 6.83 2d8sA8 HIS 42 HE1 -0.12 -0.09 -0.02 -0.04 7.75 7.48 2d8sA8 PHE 43 H -1.19 0.06 -0.79 -0.55 8.34 5.88 2d8sA8 PHE 43 HA -0.06 0.10 0.19 -0.75 4.62 4.10 2d8sA8 PHE 43 HB2 -0.03 -0.02 -0.07 -0.04 3.15 3.00 2d8sA8 PHE 43 HB3 -0.01 -0.02 -0.19 -0.04 3.06 2.80 2d8sA8 PHE 43 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.11 2d8sA8 PHE 43 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 2d8sA8 PHE 43 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 2d8sA8 VAL 44 H -0.12 0.31 0.46 -0.55 8.24 8.35 2d8sA8 VAL 44 HA -0.19 -0.10 0.91 -0.75 4.13 4.00 2d8sA8 VAL 44 HB -0.23 -0.24 0.21 -0.04 2.12 1.82 2d8sA8 VAL 44 HG13 -0.40 0.03 0.00 -0.04 0.97 0.57 2d8sA8 VAL 44 HG23 -0.28 0.03 -0.04 -0.04 0.95 0.63 2d8sA8 HIS 45 H -0.12 -0.04 0.23 -0.55 8.41 7.93 2d8sA8 HIS 45 HA -0.03 0.50 0.68 -0.75 4.63 5.03 2d8sA8 HIS 45 HB2 -0.04 -0.16 0.26 -0.04 3.26 3.29 2d8sA8 HIS 45 HB3 -0.02 -0.10 0.15 -0.04 3.20 3.18 2d8sA8 HIS 45 HD2 -0.01 0.11 -0.33 -0.04 6.97 6.70 2d8sA8 HIS 45 HE1 0.00 0.04 -0.11 -0.04 7.75 7.63 2d8sA8 GLN 46 H 0.05 0.40 0.16 -0.55 8.47 8.54 2d8sA8 GLN 46 HA 0.00 0.13 0.33 -0.75 4.36 4.07 2d8sA8 GLN 46 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 2d8sA8 GLN 46 HB3 0.00 0.00 0.21 -0.04 2.02 2.20 2d8sA8 GLN 46 HG2 0.01 -0.05 -0.17 -0.04 2.40 2.15 2d8sA8 GLN 46 HG3 0.02 0.05 0.04 -0.04 2.39 2.46 2d8sA8 GLN 46 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2d8sA8 GLN 46 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2d8sA8 ALA 47 H 0.03 -0.00 -0.34 -0.55 8.40 7.54 2d8sA8 ALA 47 HA 0.02 0.16 0.54 -0.75 4.34 4.31 2d8sA8 ALA 47 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2d8sA8 CYS 48 H 0.08 0.03 0.02 -0.55 8.50 8.09 2d8sA8 CYS 48 HA 0.04 0.05 0.36 -0.75 4.58 4.27 2d8sA8 CYS 48 HB2 -0.00 -0.04 0.24 -0.04 2.97 3.13 2d8sA8 CYS 48 HB3 -0.03 0.02 0.05 -0.04 2.97 2.97 2d8sA8 LEU 49 H -0.02 0.61 -0.37 -0.55 8.37 8.04 2d8sA8 LEU 49 HA -0.13 -0.05 0.33 -0.75 4.35 3.75 2d8sA8 LEU 49 HB2 -0.20 -0.05 0.00 -0.04 1.64 1.36 2d8sA8 LEU 49 HB3 -0.05 0.25 0.03 -0.04 1.64 1.84 2d8sA8 LEU 49 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 2d8sA8 LEU 49 HD13 -0.80 -0.03 0.01 -0.04 0.93 0.07 2d8sA8 LEU 49 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 2d8sA8 GLN 50 H 0.04 0.56 -0.20 -0.55 8.47 8.32 2d8sA8 GLN 50 HA 0.10 0.02 0.41 -0.75 4.36 4.14 2d8sA8 GLN 50 HB2 0.04 0.01 0.16 -0.04 2.15 2.33 2d8sA8 GLN 50 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 2d8sA8 GLN 50 HG2 0.05 -0.07 0.08 -0.04 2.40 2.42 2d8sA8 GLN 50 HG3 0.04 0.14 0.23 -0.04 2.39 2.76 2d8sA8 GLN 50 HE21 0.03 0.02 0.03 -0.04 6.97 7.00 2d8sA8 GLN 50 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.59 2d8sA8 GLN 51 H 0.06 0.27 -0.06 -0.55 8.47 8.20 2d8sA8 GLN 51 HA 0.04 0.01 0.37 -0.75 4.36 4.02 2d8sA8 GLN 51 HB2 0.06 0.14 0.19 -0.04 2.15 2.50 2d8sA8 GLN 51 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.01 2d8sA8 GLN 51 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 2d8sA8 GLN 51 HG3 0.02 0.01 0.04 -0.04 2.39 2.43 2d8sA8 GLN 51 HE21 0.02 0.00 -0.05 -0.04 6.97 6.91 2d8sA8 GLN 51 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 2d8sA8 TRP 52 H 0.23 0.43 -0.28 -0.55 7.97 7.80 2d8sA8 TRP 52 HA -0.02 0.00 0.47 -0.75 4.62 4.31 2d8sA8 TRP 52 HB2 -0.08 -0.08 0.06 -0.04 3.23 3.09 2d8sA8 TRP 52 HB3 -0.09 0.19 0.15 -0.04 3.23 3.44 2d8sA8 TRP 52 HD1 -0.05 -0.02 0.00 -0.04 7.22 7.11 2d8sA8 TRP 52 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 2d8sA8 TRP 52 HE3 0.05 0.14 -0.36 -0.04 7.59 7.38 2d8sA8 TRP 52 HZ2 0.10 -0.08 -0.05 -0.04 7.44 7.37 2d8sA8 TRP 52 HZ3 0.36 0.22 -0.21 -0.04 7.13 7.46 2d8sA8 TRP 52 HH2 0.22 0.09 -0.17 -0.04 7.19 7.29 2d8sA8 ILE 53 H 0.38 0.59 -0.01 -0.55 8.25 8.66 2d8sA8 ILE 53 HA 0.41 0.20 0.42 -0.75 4.18 4.46 2d8sA8 ILE 53 HB 0.18 0.16 0.25 -0.04 1.89 2.43 2d8sA8 ILE 53 HG12 0.54 0.10 0.15 -0.04 1.49 2.24 2d8sA8 ILE 53 HG13 0.42 0.10 0.04 -0.04 1.21 1.72 2d8sA8 ILE 53 HG23 0.12 -0.01 -0.31 -0.04 0.93 0.69 2d8sA8 ILE 53 HD13 0.20 -0.05 -0.04 -0.04 0.88 0.94 2d8sA8 LYS 54 H 0.02 0.45 -0.21 -0.55 8.42 8.13 2d8sA8 LYS 54 HA -0.05 0.01 0.40 -0.75 4.32 3.93 2d8sA8 LYS 54 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 2d8sA8 LYS 54 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.71 2d8sA8 LYS 54 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 2d8sA8 LYS 54 HG3 0.02 0.15 0.02 -0.04 1.46 1.61 2d8sA8 LYS 54 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2d8sA8 LYS 54 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2d8sA8 LYS 54 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2d8sA8 LYS 54 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2d8sA8 SER 55 H -0.17 0.32 -0.26 -0.55 8.46 7.81 2d8sA8 SER 55 HA -0.16 -0.01 0.42 -0.75 4.49 3.99 2d8sA8 SER 55 HB2 -0.17 -0.01 0.16 -0.04 3.95 3.90 2d8sA8 SER 55 HB3 -0.52 0.17 0.30 -0.04 3.93 3.84 2d8sA8 SER 56 H -0.81 0.56 -0.02 -0.55 8.46 7.64 2d8sA8 SER 56 HA -0.30 0.08 0.54 -0.75 4.49 4.05 2d8sA8 SER 56 HB2 -0.91 -0.08 0.06 -0.04 3.95 2.98 2d8sA8 SER 56 HB3 -1.06 0.09 0.04 -0.04 3.93 2.96 2d8sA8 ASP 57 H -0.21 0.32 -1.21 -0.55 8.40 6.76 2d8sA8 ASP 57 HA -0.08 0.01 0.30 -0.75 4.63 4.10 2d8sA8 ASP 57 HB2 -0.05 -0.09 0.21 -0.04 2.71 2.74 2d8sA8 ASP 57 HB3 -0.07 0.02 0.09 -0.04 2.70 2.70 2d8sA8 THR 58 H -0.13 0.58 -0.33 -0.55 8.28 7.86 2d8sA8 THR 58 HA 0.02 -0.03 0.63 -0.75 4.39 4.25 2d8sA8 THR 58 HB -0.01 0.20 -0.17 -0.04 4.32 4.30 2d8sA8 THR 58 HG23 0.08 0.01 -0.18 -0.04 1.22 1.09 2d8sA8 ARG 59 H 0.06 0.07 0.12 -0.55 8.46 8.15 2d8sA8 ARG 59 HA 0.26 0.18 0.75 -0.75 4.34 4.78 2d8sA8 ARG 59 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 2d8sA8 ARG 59 HB3 0.05 -0.04 0.02 -0.04 1.80 1.78 2d8sA8 ARG 59 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 2d8sA8 ARG 59 HG3 0.10 0.03 -0.07 -0.04 1.67 1.69 2d8sA8 ARG 59 HD2 0.05 0.02 -0.38 -0.04 3.22 2.87 2d8sA8 ARG 59 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2d8sA8 CYS 60 H -0.00 -0.03 0.01 -0.55 8.50 7.93 2d8sA8 CYS 60 HA -0.49 0.10 0.13 -0.75 4.58 3.57 2d8sA8 CYS 60 HB2 -0.06 0.13 -0.16 -0.04 2.97 2.84 2d8sA8 CYS 60 HB3 -0.16 -0.12 -0.61 -0.04 2.97 2.04 2d8sA8 CYS 61 H -0.39 0.14 -0.08 -0.55 8.50 7.62 2d8sA8 CYS 61 HA 0.05 0.18 0.32 -0.75 4.58 4.38 2d8sA8 CYS 61 HB2 -0.06 0.30 0.15 -0.04 2.97 3.31 2d8sA8 CYS 61 HB3 0.06 -0.31 0.04 -0.04 2.97 2.71 2d8sA8 GLU 62 H 0.24 0.05 0.14 -0.55 8.60 8.48 2d8sA8 GLU 62 HA 0.18 0.30 0.66 -0.75 4.29 4.68 2d8sA8 GLU 62 HB2 0.40 0.09 0.04 -0.04 2.09 2.58 2d8sA8 GLU 62 HB3 0.22 -0.10 0.09 -0.04 1.99 2.16 2d8sA8 GLU 62 HG2 0.17 0.01 -0.01 -0.04 2.34 2.47 2d8sA8 GLU 62 HG3 0.12 -0.03 -0.16 -0.04 2.34 2.24 2d8sA8 LEU 63 H 0.13 -0.11 0.06 -0.55 8.37 7.90 2d8sA8 LEU 63 HA 0.07 0.31 0.78 -0.75 4.35 4.75 2d8sA8 LEU 63 HB2 0.09 -0.21 0.19 -0.04 1.64 1.67 2d8sA8 LEU 63 HB3 0.07 0.10 0.03 -0.04 1.64 1.79 2d8sA8 LEU 63 HG 0.09 -0.08 -0.04 -0.04 1.64 1.57 2d8sA8 LEU 63 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2d8sA8 LEU 63 HD23 0.05 0.04 -0.03 -0.04 0.89 0.91 2d8sA8 CYS 64 H 0.13 0.01 0.10 -0.55 8.50 8.19 2d8sA8 CYS 64 HA 0.06 0.18 0.39 -0.75 4.58 4.46 2d8sA8 CYS 64 HB2 0.04 0.10 0.08 -0.04 2.97 3.14 2d8sA8 CYS 64 HB3 0.39 -0.02 0.12 -0.04 2.97 3.42 2d8sA8 LYS 65 H 0.08 -0.17 -0.80 -0.55 8.42 6.97 2d8sA8 LYS 65 HA 0.01 0.35 0.03 -0.75 4.32 3.96 2d8sA8 LYS 65 HB2 0.03 0.15 -0.10 -0.04 1.87 1.91 2d8sA8 LYS 65 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2d8sA8 LYS 65 HG2 0.05 0.12 -0.56 -0.04 1.46 1.03 2d8sA8 LYS 65 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.27 2d8sA8 LYS 65 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.55 2d8sA8 LYS 65 HD3 0.07 0.10 -0.19 -0.04 1.68 1.61 2d8sA8 LYS 65 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 2d8sA8 LYS 65 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 2d8sA8 TYR 66 H 0.03 -0.06 -0.10 -0.55 8.29 7.60 2d8sA8 TYR 66 HA -0.08 0.24 0.96 -0.75 4.56 4.93 2d8sA8 TYR 66 HB2 -0.02 0.09 -0.06 -0.04 3.06 3.03 2d8sA8 TYR 66 HB3 -0.00 -0.19 0.06 -0.04 2.98 2.80 2d8sA8 TYR 66 HD2 -0.00 -0.07 0.04 -0.04 7.15 7.07 2d8sA8 TYR 66 HE2 0.05 0.05 0.03 -0.04 6.85 6.94 2d8sA8 GLU 67 H -0.57 0.13 0.13 -0.55 8.60 7.75 2d8sA8 GLU 67 HA -0.40 0.00 0.22 -0.75 4.29 3.35 2d8sA8 GLU 67 HB2 -0.55 -0.04 0.10 -0.04 2.09 1.56 2d8sA8 GLU 67 HB3 -0.31 0.14 -0.03 -0.04 1.99 1.76 2d8sA8 GLU 67 HG2 -0.15 -0.01 -0.00 -0.04 2.34 2.14 2d8sA8 GLU 67 HG3 -0.19 -0.02 0.05 -0.04 2.34 2.13 2d8sA8 PHE 68 H -0.12 0.11 0.12 -0.55 8.34 7.91 2d8sA8 PHE 68 HA -0.00 0.42 0.98 -0.75 4.62 5.26 2d8sA8 PHE 68 HB2 0.00 0.05 0.08 -0.04 3.15 3.23 2d8sA8 PHE 68 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 2d8sA8 PHE 68 HD2 0.06 0.20 -0.05 -0.04 7.28 7.45 2d8sA8 PHE 68 HE2 -0.18 -0.04 -0.24 -0.04 7.38 6.88 2d8sA8 PHE 68 HZ -0.30 -0.22 -0.08 -0.04 7.32 6.68 2d8sA8 ILE 69 H 0.22 0.17 0.19 -0.55 8.25 8.27 2d8sA8 ILE 69 HA 0.08 0.03 0.46 -0.75 4.18 4.00 2d8sA8 ILE 69 HB 0.07 -0.04 0.10 -0.04 1.89 1.97 2d8sA8 ILE 69 HG12 0.17 0.08 0.14 -0.04 1.49 1.84 2d8sA8 ILE 69 HG13 0.10 0.02 -0.03 -0.04 1.21 1.26 2d8sA8 ILE 69 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2d8sA8 ILE 69 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 2d8sA8 MET 70 H 0.05 0.24 0.28 -0.55 8.47 8.49 2d8sA8 MET 70 HA 0.04 0.16 0.81 -0.75 4.52 4.78 2d8sA8 MET 70 HB2 0.07 0.09 -0.18 -0.04 2.15 2.09 2d8sA8 MET 70 HB3 0.04 0.01 0.04 -0.04 2.03 2.09 2d8sA8 MET 70 HG2 0.04 0.01 -0.08 -0.04 2.63 2.56 2d8sA8 MET 70 HG3 0.03 -0.12 -0.23 -0.04 2.56 2.21 2d8sA8 MET 70 HE3 0.07 0.00 -0.03 -0.04 2.10 2.10 2d8sA8 GLU 71 H 0.03 0.23 0.02 -0.55 8.60 8.34 2d8sA8 GLU 71 HA 0.02 0.17 0.92 -0.75 4.29 4.64 2d8sA8 GLU 71 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 2d8sA8 GLU 71 HB3 0.01 -0.02 0.15 -0.04 1.99 2.10 2d8sA8 GLU 71 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 2d8sA8 GLU 71 HG3 0.02 0.02 -0.30 -0.04 2.34 2.04 2d8sA8 THR 72 H 0.02 0.21 -0.08 -0.55 8.28 7.88 2d8sA8 THR 72 HA 0.01 0.25 0.81 -0.75 4.39 4.71 2d8sA8 THR 72 HB 0.02 -0.00 -0.01 -0.04 4.32 4.29 2d8sA8 THR 72 HG23 0.01 0.00 -0.04 -0.04 1.22 1.16 2d8sA8 LYS 73 H 0.01 0.13 -0.46 -0.55 8.42 7.55 2d8sA8 LYS 73 HA 0.01 0.03 0.20 -0.75 4.32 3.80 2d8sA8 LYS 73 HB2 0.01 0.10 -0.25 -0.04 1.87 1.68 2d8sA8 LYS 73 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 2d8sA8 LYS 73 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2d8sA8 LYS 73 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 2d8sA8 LYS 73 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 2d8sA8 LYS 73 HD3 0.01 -0.11 -0.19 -0.04 1.68 1.34 2d8sA8 LYS 73 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2d8sA8 LYS 73 HE3 0.01 0.05 -0.12 -0.04 2.99 2.88 2d8sA8 LEU 74 H 0.01 -0.11 -0.47 -0.55 8.37 7.25 2d8sA8 LEU 74 HA 0.01 0.07 0.25 -0.75 4.35 3.92 2d8sA8 LEU 74 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2d8sA8 LEU 74 HB3 0.01 -0.04 0.10 -0.04 1.64 1.66 2d8sA8 LEU 74 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 2d8sA8 LEU 74 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 2d8sA8 LEU 74 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2d8sA8 SER 75 H 0.01 0.25 0.18 -0.55 8.46 8.34 2d8sA8 SER 75 HA 0.00 -0.05 0.54 -0.75 4.49 4.22 2d8sA8 SER 75 HB2 0.00 0.07 -0.18 -0.04 3.95 3.81 2d8sA8 SER 75 HB3 0.00 0.10 0.03 -0.04 3.93 4.03 2d8sA8 GLY 76 H 0.00 0.09 0.09 -0.55 8.43 8.07 2d8sA8 GLY 76 HA2 0.00 0.01 0.43 -0.51 4.01 3.94 2d8sA8 GLY 76 HA3 0.00 0.07 0.38 -0.51 4.01 3.96 2d8sA8 PRO 77 HA 0.00 0.15 0.33 -0.51 4.44 4.41 2d8sA8 PRO 77 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2d8sA8 PRO 77 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2d8sA8 PRO 77 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 2d8sA8 PRO 77 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2d8sA8 PRO 77 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2d8sA8 PRO 77 HD3 0.00 0.08 0.06 -0.04 3.65 3.75 2d8sA8 SER 78 H 0.00 -0.03 -0.90 -0.55 8.46 6.99 2d8sA8 SER 78 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2d8sA8 SER 78 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 2d8sA8 SER 78 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2d8sA8 SER 79 H 0.00 0.39 0.17 -0.55 8.46 8.47 2d8sA8 SER 79 HA 0.00 0.00 0.50 -0.75 4.49 4.24 2d8sA8 SER 79 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 2d8sA8 SER 79 HB3 0.00 0.18 -0.09 -0.04 3.93 3.98 2d8sA8 GLY 80 H 0.00 0.22 0.03 -0.55 8.43 8.13 2d8sA8 GLY 80 HA2 0.00 0.10 0.19 -0.51 4.01 3.78 2d8sA8 GLY 80 HA3 0.00 0.15 0.33 -0.51 4.01 3.98