============================================================================= 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 -11.354 -1.913 1.118 -99.200 -91.000 HIS 36 0.900 10.562 -6.217 -4.604 -99.200 -91.000 HIS 42 0.900 1.253 -4.614 -1.176 -99.200 -91.000 PHE 43 1.000 -3.512 -7.958 -5.895 -99.200 -91.000 HIS 45 0.900 -8.281 2.030 -7.156 -99.200 -91.000 TRP 52 1.040 -0.110 4.269 2.998 -99.200 -91.000 TRP6 52 1.020 2.240 4.262 2.778 -99.200 -91.000 TYR 66 0.840 10.487 -1.338 -4.767 -99.200 -91.000 PHE 68 1.000 5.047 1.982 -1.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA16 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2d8sA16 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2d8sA16 SER 2 H 0.00 0.13 0.10 -0.55 8.46 8.15 2d8sA16 SER 2 HA 0.00 0.20 0.97 -0.75 4.49 4.91 2d8sA16 SER 2 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 2d8sA16 SER 2 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2d8sA16 SER 3 H 0.00 0.29 0.13 -0.55 8.46 8.33 2d8sA16 SER 3 HA 0.00 0.03 0.47 -0.75 4.49 4.24 2d8sA16 SER 3 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 2d8sA16 SER 3 HB3 0.00 0.17 -0.13 -0.04 3.93 3.93 2d8sA16 GLY 4 H 0.00 0.11 0.03 -0.55 8.43 8.02 2d8sA16 GLY 4 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 2d8sA16 GLY 4 HA3 0.00 0.24 0.78 -0.51 4.01 4.52 2d8sA16 SER 5 H 0.00 0.10 0.13 -0.55 8.46 8.14 2d8sA16 SER 5 HA 0.00 0.01 0.40 -0.75 4.49 4.15 2d8sA16 SER 5 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 2d8sA16 SER 5 HB3 0.00 -0.01 0.12 -0.04 3.93 3.99 2d8sA16 SER 6 H 0.00 0.10 0.15 -0.55 8.46 8.16 2d8sA16 SER 6 HA 0.00 0.12 0.64 -0.75 4.49 4.50 2d8sA16 SER 6 HB2 0.00 -0.03 0.23 -0.04 3.95 4.11 2d8sA16 SER 6 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 2d8sA16 GLY 7 H 0.00 0.31 0.01 -0.55 8.43 8.21 2d8sA16 GLY 7 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 2d8sA16 GLY 7 HA3 0.00 0.15 0.54 -0.51 4.01 4.19 2d8sA16 THR 8 H 0.00 0.14 0.10 -0.55 8.28 7.97 2d8sA16 THR 8 HA 0.00 0.12 0.71 -0.75 4.39 4.47 2d8sA16 THR 8 HB 0.00 0.06 -0.04 -0.04 4.32 4.30 2d8sA16 THR 8 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2d8sA16 SER 9 H 0.00 0.15 0.13 -0.55 8.46 8.19 2d8sA16 SER 9 HA 0.00 0.03 0.33 -0.75 4.49 4.10 2d8sA16 SER 9 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2d8sA16 SER 9 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 2d8sA16 ILE 10 H 0.00 0.14 0.23 -0.55 8.25 8.07 2d8sA16 ILE 10 HA 0.00 -0.01 0.39 -0.75 4.18 3.80 2d8sA16 ILE 10 HB 0.00 -0.05 0.20 -0.04 1.89 2.00 2d8sA16 ILE 10 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 2d8sA16 ILE 10 HG13 0.00 0.13 0.18 -0.04 1.21 1.48 2d8sA16 ILE 10 HG23 0.00 0.01 -0.02 -0.04 0.93 0.87 2d8sA16 ILE 10 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 2d8sA16 THR 11 H 0.00 0.13 0.32 -0.55 8.28 8.17 2d8sA16 THR 11 HA 0.00 0.01 0.31 -0.75 4.39 3.95 2d8sA16 THR 11 HB 0.00 0.06 0.09 -0.04 4.32 4.43 2d8sA16 THR 11 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2d8sA16 PRO 12 HA 0.00 0.08 0.48 -0.51 4.44 4.49 2d8sA16 PRO 12 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 2d8sA16 PRO 12 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2d8sA16 PRO 12 HG2 0.00 0.01 0.06 -0.04 2.03 2.05 2d8sA16 PRO 12 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2d8sA16 PRO 12 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2d8sA16 PRO 12 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2d8sA16 SER 13 H 0.00 0.15 0.18 -0.55 8.46 8.25 2d8sA16 SER 13 HA 0.01 0.17 0.95 -0.75 4.49 4.86 2d8sA16 SER 13 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2d8sA16 SER 13 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 2d8sA16 SER 14 H 0.02 0.18 0.15 -0.55 8.46 8.26 2d8sA16 SER 14 HA 0.01 0.20 0.91 -0.75 4.49 4.86 2d8sA16 SER 14 HB2 0.02 0.02 -0.08 -0.04 3.95 3.87 2d8sA16 SER 14 HB3 0.03 0.00 -0.01 -0.04 3.93 3.92 2d8sA16 GLN 15 H 0.04 0.21 0.14 -0.55 8.47 8.32 2d8sA16 GLN 15 HA 0.04 0.17 0.93 -0.75 4.36 4.74 2d8sA16 GLN 15 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 2d8sA16 GLN 15 HB3 0.04 0.02 -0.13 -0.04 2.02 1.91 2d8sA16 GLN 15 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 2d8sA16 GLN 15 HG3 0.02 0.01 -0.41 -0.04 2.39 1.97 2d8sA16 GLN 15 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 2d8sA16 GLN 15 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 2d8sA16 ASP 16 H 0.04 0.16 0.09 -0.55 8.40 8.14 2d8sA16 ASP 16 HA 0.25 0.12 0.57 -0.75 4.63 4.81 2d8sA16 ASP 16 HB2 -0.04 -0.03 0.23 -0.04 2.71 2.82 2d8sA16 ASP 16 HB3 -0.15 0.03 0.07 -0.04 2.70 2.61 2d8sA16 ILE 17 H 0.17 0.37 0.32 -0.55 8.25 8.55 2d8sA16 ILE 17 HA 0.11 0.07 0.75 -0.75 4.18 4.36 2d8sA16 ILE 17 HB 0.08 -0.04 -0.16 -0.04 1.89 1.73 2d8sA16 ILE 17 HG12 0.07 -0.05 -0.18 -0.04 1.49 1.28 2d8sA16 ILE 17 HG13 0.09 0.15 -0.00 -0.04 1.21 1.41 2d8sA16 ILE 17 HG23 0.07 0.04 -0.32 -0.04 0.93 0.68 2d8sA16 ILE 17 HD13 0.14 0.01 -0.12 -0.04 0.88 0.87 2d8sA16 CYS 18 H -0.01 0.27 0.16 -0.55 8.50 8.37 2d8sA16 CYS 18 HA -0.18 0.40 0.56 -0.75 4.58 4.60 2d8sA16 CYS 18 HB2 -1.24 0.25 0.21 -0.04 2.97 2.14 2d8sA16 CYS 18 HB3 -0.40 -0.34 0.18 -0.04 2.97 2.36 2d8sA16 ARG 19 H -0.26 -0.05 0.29 -0.55 8.46 7.90 2d8sA16 ARG 19 HA -0.25 0.29 0.95 -0.75 4.34 4.58 2d8sA16 ARG 19 HB2 -0.10 -0.05 0.04 -0.04 1.90 1.75 2d8sA16 ARG 19 HB3 -0.14 0.39 -0.09 -0.04 1.80 1.93 2d8sA16 ARG 19 HG2 -0.25 0.03 -0.05 -0.04 1.67 1.37 2d8sA16 ARG 19 HG3 -0.22 0.00 -0.34 -0.04 1.67 1.08 2d8sA16 ARG 19 HD2 -0.14 -0.09 -0.22 -0.04 3.22 2.73 2d8sA16 ARG 19 HD3 -0.27 0.01 -0.08 -0.04 3.22 2.84 2d8sA16 ILE 20 H -0.30 -0.15 0.22 -0.55 8.25 7.47 2d8sA16 ILE 20 HA -0.18 0.25 0.65 -0.75 4.18 4.15 2d8sA16 ILE 20 HB -0.15 -0.15 0.15 -0.04 1.89 1.70 2d8sA16 ILE 20 HG12 -0.08 0.11 -0.00 -0.04 1.49 1.47 2d8sA16 ILE 20 HG13 -0.21 -0.09 0.04 -0.04 1.21 0.90 2d8sA16 ILE 20 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 2d8sA16 ILE 20 HD13 -0.10 0.00 -0.06 -0.04 0.88 0.69 2d8sA16 CYS 21 H -0.30 -0.21 0.03 -0.55 8.50 7.47 2d8sA16 CYS 21 HA -0.07 0.32 0.85 -0.75 4.58 4.92 2d8sA16 CYS 21 HB2 -0.00 0.09 0.03 -0.04 2.97 3.05 2d8sA16 CYS 21 HB3 -0.05 -0.04 -0.03 -0.04 2.97 2.81 2d8sA16 HIS 22 H -0.32 -0.29 -0.28 -0.55 8.41 6.98 2d8sA16 HIS 22 HA -0.06 0.35 0.12 -0.75 4.63 4.29 2d8sA16 HIS 22 HB2 -0.01 0.25 -0.06 -0.04 3.26 3.40 2d8sA16 HIS 22 HB3 -0.01 -0.02 0.13 -0.04 3.20 3.25 2d8sA16 HIS 22 HD2 -0.03 0.23 0.09 -0.04 6.97 7.22 2d8sA16 HIS 22 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 2d8sA16 CYS 23 H -0.07 -0.04 0.01 -0.55 8.50 7.85 2d8sA16 CYS 23 HA 0.09 0.24 0.83 -0.75 4.58 4.98 2d8sA16 CYS 23 HB2 0.23 -0.10 -0.06 -0.04 2.97 3.00 2d8sA16 CYS 23 HB3 0.13 0.02 0.06 -0.04 2.97 3.13 2d8sA16 GLU 24 H 0.09 0.13 0.11 -0.55 8.60 8.39 2d8sA16 GLU 24 HA 0.10 0.06 0.42 -0.75 4.29 4.11 2d8sA16 GLU 24 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2d8sA16 GLU 24 HB3 0.03 0.10 -0.03 -0.04 1.99 2.05 2d8sA16 GLU 24 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 2d8sA16 GLU 24 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2d8sA16 GLY 25 H 0.07 0.13 0.21 -0.55 8.43 8.30 2d8sA16 GLY 25 HA2 -0.11 0.23 0.62 -0.51 4.01 4.24 2d8sA16 GLY 25 HA3 0.03 -0.07 0.39 -0.51 4.01 3.84 2d8sA16 ASP 26 H -0.30 0.51 -0.11 -0.55 8.40 7.95 2d8sA16 ASP 26 HA -0.07 0.25 0.77 -0.75 4.63 4.83 2d8sA16 ASP 26 HB2 -0.16 -0.12 0.06 -0.04 2.71 2.45 2d8sA16 ASP 26 HB3 -0.08 -0.07 0.09 -0.04 2.70 2.61 2d8sA16 ASP 27 H -0.04 0.19 0.11 -0.55 8.40 8.11 2d8sA16 ASP 27 HA -0.03 0.12 0.33 -0.75 4.63 4.30 2d8sA16 ASP 27 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 2d8sA16 ASP 27 HB3 -0.03 -0.08 0.12 -0.04 2.70 2.68 2d8sA16 GLU 28 H -0.04 0.01 -0.16 -0.55 8.60 7.86 2d8sA16 GLU 28 HA -0.02 0.20 0.65 -0.75 4.29 4.36 2d8sA16 GLU 28 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.02 2d8sA16 GLU 28 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 2d8sA16 GLU 28 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2d8sA16 GLU 28 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2d8sA16 SER 29 H -0.10 -0.11 -0.41 -0.55 8.46 7.30 2d8sA16 SER 29 HA -0.07 0.06 0.97 -0.75 4.49 4.70 2d8sA16 SER 29 HB2 -0.33 0.00 0.20 -0.04 3.95 3.79 2d8sA16 SER 29 HB3 -0.31 -0.09 0.23 -0.04 3.93 3.72 2d8sA16 PRO 30 HA -0.05 -0.06 0.35 -0.51 4.44 4.18 2d8sA16 PRO 30 HB2 -0.01 0.00 -0.11 -0.04 2.28 2.13 2d8sA16 PRO 30 HB3 -0.03 0.07 -0.03 -0.04 2.02 2.00 2d8sA16 PRO 30 HG2 -0.00 -0.07 -0.07 -0.04 2.03 1.84 2d8sA16 PRO 30 HG3 -0.02 0.16 0.00 -0.04 2.03 2.13 2d8sA16 PRO 30 HD2 -0.03 0.16 -0.41 -0.04 3.68 3.36 2d8sA16 PRO 30 HD3 -0.05 0.17 -0.88 -0.04 3.65 2.85 2d8sA16 LEU 31 H 0.03 0.13 0.07 -0.55 8.37 8.05 2d8sA16 LEU 31 HA 0.14 0.30 0.56 -0.75 4.35 4.60 2d8sA16 LEU 31 HB2 -0.01 -0.01 0.18 -0.04 1.64 1.76 2d8sA16 LEU 31 HB3 0.13 0.05 -0.10 -0.04 1.64 1.68 2d8sA16 LEU 31 HG 0.10 -0.14 0.10 -0.04 1.64 1.65 2d8sA16 LEU 31 HD13 0.07 -0.06 -0.02 -0.04 0.93 0.87 2d8sA16 LEU 31 HD23 0.25 0.02 -0.18 -0.04 0.89 0.94 2d8sA16 ILE 32 H 0.07 0.47 0.12 -0.55 8.25 8.36 2d8sA16 ILE 32 HA 0.04 0.19 0.85 -0.75 4.18 4.50 2d8sA16 ILE 32 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 2d8sA16 ILE 32 HG12 0.03 -0.01 -0.36 -0.04 1.49 1.11 2d8sA16 ILE 32 HG13 0.03 0.01 -0.12 -0.04 1.21 1.08 2d8sA16 ILE 32 HG23 0.01 0.00 -0.26 -0.04 0.93 0.65 2d8sA16 ILE 32 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 2d8sA16 THR 33 H 0.07 0.14 0.08 -0.55 8.28 8.03 2d8sA16 THR 33 HA 0.15 0.13 0.66 -0.75 4.39 4.57 2d8sA16 THR 33 HB 0.13 0.21 -0.04 -0.04 4.32 4.59 2d8sA16 THR 33 HG23 0.22 -0.01 -0.08 -0.04 1.22 1.31 2d8sA16 PRO 34 HA 0.12 -0.02 0.48 -0.51 4.44 4.51 2d8sA16 PRO 34 HB2 -0.21 0.03 0.01 -0.04 2.28 2.07 2d8sA16 PRO 34 HB3 -0.28 0.02 0.11 -0.04 2.02 1.83 2d8sA16 PRO 34 HG2 -0.34 -0.04 0.12 -0.04 2.03 1.72 2d8sA16 PRO 34 HG3 -0.62 0.06 0.14 -0.04 2.03 1.56 2d8sA16 PRO 34 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 2d8sA16 PRO 34 HD3 -0.14 0.26 0.31 -0.04 3.65 4.04 2d8sA16 CYS 35 H 0.31 0.19 -0.05 -0.55 8.50 8.39 2d8sA16 CYS 35 HA 0.38 0.28 0.62 -0.75 4.58 5.11 2d8sA16 CYS 35 HB2 0.38 -0.17 0.16 -0.04 2.97 3.30 2d8sA16 CYS 35 HB3 0.58 0.21 -0.18 -0.04 2.97 3.54 2d8sA16 HIS 36 H 0.14 0.12 0.10 -0.55 8.41 8.22 2d8sA16 HIS 36 HA -0.09 0.14 0.37 -0.75 4.63 4.29 2d8sA16 HIS 36 HB2 -0.13 -0.10 0.11 -0.04 3.26 3.11 2d8sA16 HIS 36 HB3 -0.11 0.04 -0.00 -0.04 3.20 3.08 2d8sA16 HIS 36 HD2 -1.07 -0.04 0.07 -0.04 6.97 5.88 2d8sA16 HIS 36 HE1 -0.16 0.02 -0.01 -0.04 7.75 7.55 2d8sA16 CYS 37 H 0.06 -0.04 -0.10 -0.55 8.50 7.87 2d8sA16 CYS 37 HA -0.12 0.01 0.30 -0.75 4.58 4.02 2d8sA16 CYS 37 HB2 -0.25 -0.00 0.05 -0.04 2.97 2.73 2d8sA16 CYS 37 HB3 -0.27 0.02 -0.01 -0.04 2.97 2.67 2d8sA16 THR 38 H -0.15 0.11 0.11 -0.55 8.28 7.80 2d8sA16 THR 38 HA -0.23 0.13 0.89 -0.75 4.39 4.42 2d8sA16 THR 38 HB -0.02 0.02 0.13 -0.04 4.32 4.41 2d8sA16 THR 38 HG23 0.01 0.07 -0.05 -0.04 1.22 1.20 2d8sA16 GLY 39 H -0.35 0.13 -0.17 -0.55 8.43 7.49 2d8sA16 GLY 39 HA2 -0.10 0.17 0.50 -0.51 4.01 4.07 2d8sA16 GLY 39 HA3 -0.12 -0.09 0.36 -0.51 4.01 3.65 2d8sA16 SER 40 H -0.13 -0.04 0.10 -0.55 8.46 7.84 2d8sA16 SER 40 HA -0.09 0.32 0.90 -0.75 4.49 4.87 2d8sA16 SER 40 HB2 -0.04 0.06 -0.08 -0.04 3.95 3.84 2d8sA16 SER 40 HB3 -0.05 -0.12 0.15 -0.04 3.93 3.86 2d8sA16 LEU 41 H -0.12 0.11 0.13 -0.55 8.37 7.94 2d8sA16 LEU 41 HA -0.24 0.26 0.76 -0.75 4.35 4.37 2d8sA16 LEU 41 HB2 -0.05 -0.07 0.07 -0.04 1.64 1.56 2d8sA16 LEU 41 HB3 -0.02 0.25 0.12 -0.04 1.64 1.95 2d8sA16 LEU 41 HG 0.06 0.06 0.06 -0.04 1.64 1.79 2d8sA16 LEU 41 HD13 0.06 0.04 0.00 -0.04 0.93 0.99 2d8sA16 LEU 41 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 2d8sA16 HIS 42 H -0.34 -0.05 -0.44 -0.55 8.41 7.04 2d8sA16 HIS 42 HA -0.25 0.00 0.26 -0.75 4.63 3.90 2d8sA16 HIS 42 HB2 -0.30 -0.24 0.02 -0.04 3.26 2.71 2d8sA16 HIS 42 HB3 -0.34 0.12 -0.09 -0.04 3.20 2.85 2d8sA16 HIS 42 HD2 -0.03 0.02 0.00 -0.04 6.97 6.92 2d8sA16 HIS 42 HE1 -0.08 -0.07 0.00 -0.04 7.75 7.56 2d8sA16 PHE 43 H -1.15 0.02 -0.72 -0.55 8.34 5.92 2d8sA16 PHE 43 HA -0.04 0.18 0.19 -0.75 4.62 4.19 2d8sA16 PHE 43 HB2 -0.01 -0.02 -0.10 -0.04 3.15 2.99 2d8sA16 PHE 43 HB3 0.00 0.05 -0.23 -0.04 3.06 2.83 2d8sA16 PHE 43 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 2d8sA16 PHE 43 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 2d8sA16 PHE 43 HZ 0.01 0.01 -0.04 -0.04 7.32 7.27 2d8sA16 VAL 44 H -0.08 0.31 0.45 -0.55 8.24 8.37 2d8sA16 VAL 44 HA -0.16 -0.09 0.93 -0.75 4.13 4.05 2d8sA16 VAL 44 HB -0.21 -0.23 0.21 -0.04 2.12 1.85 2d8sA16 VAL 44 HG13 -0.38 0.03 0.02 -0.04 0.97 0.61 2d8sA16 VAL 44 HG23 -0.22 0.03 -0.05 -0.04 0.95 0.66 2d8sA16 HIS 45 H -0.09 -0.04 0.23 -0.55 8.41 7.96 2d8sA16 HIS 45 HA -0.02 0.51 0.65 -0.75 4.63 5.01 2d8sA16 HIS 45 HB2 -0.03 -0.14 0.28 -0.04 3.26 3.33 2d8sA16 HIS 45 HB3 -0.02 -0.12 0.15 -0.04 3.20 3.17 2d8sA16 HIS 45 HD2 -0.00 0.10 -0.32 -0.04 6.97 6.70 2d8sA16 HIS 45 HE1 0.00 -0.02 -0.11 -0.04 7.75 7.57 2d8sA16 GLN 46 H 0.05 0.43 0.18 -0.55 8.47 8.58 2d8sA16 GLN 46 HA 0.01 0.10 0.33 -0.75 4.36 4.05 2d8sA16 GLN 46 HB2 0.01 0.04 0.18 -0.04 2.15 2.34 2d8sA16 GLN 46 HB3 0.00 0.21 0.21 -0.04 2.02 2.40 2d8sA16 GLN 46 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 2d8sA16 GLN 46 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 2d8sA16 GLN 46 HE21 0.02 -0.09 -0.08 -0.04 6.97 6.78 2d8sA16 GLN 46 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2d8sA16 ALA 47 H 0.03 -0.03 -0.41 -0.55 8.40 7.44 2d8sA16 ALA 47 HA 0.02 0.17 0.61 -0.75 4.34 4.39 2d8sA16 ALA 47 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 2d8sA16 CYS 48 H 0.09 0.03 0.06 -0.55 8.50 8.12 2d8sA16 CYS 48 HA 0.04 0.06 0.38 -0.75 4.58 4.30 2d8sA16 CYS 48 HB2 0.01 -0.03 0.26 -0.04 2.97 3.16 2d8sA16 CYS 48 HB3 -0.03 0.02 0.07 -0.04 2.97 2.99 2d8sA16 LEU 49 H -0.01 0.58 -0.42 -0.55 8.37 7.98 2d8sA16 LEU 49 HA -0.09 -0.05 0.36 -0.75 4.35 3.81 2d8sA16 LEU 49 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.43 2d8sA16 LEU 49 HB3 -0.02 0.24 0.05 -0.04 1.64 1.88 2d8sA16 LEU 49 HG -0.02 0.01 -0.20 -0.04 1.64 1.39 2d8sA16 LEU 49 HD13 -0.72 -0.04 0.02 -0.04 0.93 0.16 2d8sA16 LEU 49 HD23 -0.04 0.00 0.01 -0.04 0.89 0.82 2d8sA16 GLN 50 H 0.04 0.56 -0.11 -0.55 8.47 8.41 2d8sA16 GLN 50 HA 0.09 0.02 0.40 -0.75 4.36 4.11 2d8sA16 GLN 50 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2d8sA16 GLN 50 HB3 0.04 -0.05 0.06 -0.04 2.02 2.04 2d8sA16 GLN 50 HG2 0.04 -0.04 0.11 -0.04 2.40 2.47 2d8sA16 GLN 50 HG3 0.04 0.13 0.26 -0.04 2.39 2.79 2d8sA16 GLN 50 HE21 0.03 -0.01 0.09 -0.04 6.97 7.04 2d8sA16 GLN 50 HE22 0.02 -0.05 0.05 -0.04 7.69 7.67 2d8sA16 GLN 51 H 0.06 0.34 -0.22 -0.55 8.47 8.11 2d8sA16 GLN 51 HA 0.04 0.04 0.44 -0.75 4.36 4.12 2d8sA16 GLN 51 HB2 0.03 -0.05 0.09 -0.04 2.15 2.19 2d8sA16 GLN 51 HB3 0.06 0.18 0.23 -0.04 2.02 2.46 2d8sA16 GLN 51 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 2d8sA16 GLN 51 HG3 0.05 0.02 -0.32 -0.04 2.39 2.09 2d8sA16 GLN 51 HE21 -0.02 0.02 0.05 -0.04 6.97 6.98 2d8sA16 GLN 51 HE22 -0.01 -0.06 0.13 -0.04 7.69 7.71 2d8sA16 TRP 52 H 0.22 0.45 -0.03 -0.55 7.97 8.06 2d8sA16 TRP 52 HA -0.03 0.02 0.48 -0.75 4.62 4.34 2d8sA16 TRP 52 HB2 -0.09 -0.06 0.09 -0.04 3.23 3.13 2d8sA16 TRP 52 HB3 -0.12 0.12 0.16 -0.04 3.23 3.34 2d8sA16 TRP 52 HD1 -0.06 -0.01 0.00 -0.04 7.22 7.11 2d8sA16 TRP 52 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.11 2d8sA16 TRP 52 HE3 -0.04 0.12 -0.38 -0.04 7.59 7.24 2d8sA16 TRP 52 HZ2 0.07 -0.06 -0.04 -0.04 7.44 7.38 2d8sA16 TRP 52 HZ3 0.36 0.24 -0.16 -0.04 7.13 7.54 2d8sA16 TRP 52 HH2 0.25 0.05 -0.12 -0.04 7.19 7.32 2d8sA16 ILE 53 H 0.36 0.72 -0.05 -0.55 8.25 8.72 2d8sA16 ILE 53 HA 0.40 0.17 0.35 -0.75 4.18 4.35 2d8sA16 ILE 53 HB 0.17 0.11 0.14 -0.04 1.89 2.26 2d8sA16 ILE 53 HG12 0.55 0.11 0.08 -0.04 1.49 2.19 2d8sA16 ILE 53 HG13 0.34 0.08 0.01 -0.04 1.21 1.60 2d8sA16 ILE 53 HG23 0.13 0.00 -0.28 -0.04 0.93 0.74 2d8sA16 ILE 53 HD13 0.20 -0.05 -0.10 -0.04 0.88 0.89 2d8sA16 LYS 54 H 0.01 0.36 -0.40 -0.55 8.42 7.84 2d8sA16 LYS 54 HA -0.05 0.04 0.47 -0.75 4.32 4.02 2d8sA16 LYS 54 HB2 -0.03 0.11 0.12 -0.04 1.87 2.02 2d8sA16 LYS 54 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 2d8sA16 LYS 54 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.36 2d8sA16 LYS 54 HG3 0.02 0.30 0.11 -0.04 1.46 1.86 2d8sA16 LYS 54 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2d8sA16 LYS 54 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2d8sA16 LYS 54 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2d8sA16 LYS 54 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2d8sA16 SER 55 H -0.18 0.34 -0.11 -0.55 8.46 7.96 2d8sA16 SER 55 HA -0.16 0.02 0.46 -0.75 4.49 4.06 2d8sA16 SER 55 HB2 -0.15 -0.00 0.15 -0.04 3.95 3.91 2d8sA16 SER 55 HB3 -0.43 0.05 0.25 -0.04 3.93 3.76 2d8sA16 SER 56 H -0.83 0.76 -0.06 -0.55 8.46 7.78 2d8sA16 SER 56 HA -0.41 0.07 0.51 -0.75 4.49 3.90 2d8sA16 SER 56 HB2 -0.64 -0.01 0.09 -0.04 3.95 3.34 2d8sA16 SER 56 HB3 -1.03 -0.10 0.05 -0.04 3.93 2.80 2d8sA16 ASP 57 H -0.24 0.25 -1.16 -0.55 8.40 6.70 2d8sA16 ASP 57 HA -0.09 0.03 0.29 -0.75 4.63 4.10 2d8sA16 ASP 57 HB2 -0.06 -0.09 0.21 -0.04 2.71 2.73 2d8sA16 ASP 57 HB3 -0.08 0.02 0.07 -0.04 2.70 2.67 2d8sA16 THR 58 H -0.12 0.46 -0.43 -0.55 8.28 7.64 2d8sA16 THR 58 HA 0.02 -0.05 0.59 -0.75 4.39 4.19 2d8sA16 THR 58 HB 0.00 0.20 -0.20 -0.04 4.32 4.28 2d8sA16 THR 58 HG23 0.15 0.02 -0.18 -0.04 1.22 1.18 2d8sA16 ARG 59 H 0.06 0.09 0.10 -0.55 8.46 8.16 2d8sA16 ARG 59 HA 0.23 0.14 0.62 -0.75 4.34 4.58 2d8sA16 ARG 59 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 2d8sA16 ARG 59 HB3 0.06 -0.01 0.03 -0.04 1.80 1.84 2d8sA16 ARG 59 HG2 0.07 0.05 -0.11 -0.04 1.67 1.64 2d8sA16 ARG 59 HG3 0.03 0.00 -0.00 -0.04 1.67 1.66 2d8sA16 ARG 59 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 2d8sA16 ARG 59 HD3 0.03 0.01 -0.05 -0.04 3.22 3.16 2d8sA16 CYS 60 H 0.02 -0.01 -0.03 -0.55 8.50 7.93 2d8sA16 CYS 60 HA -0.44 0.12 0.24 -0.75 4.58 3.74 2d8sA16 CYS 60 HB2 -0.05 0.12 -0.16 -0.04 2.97 2.84 2d8sA16 CYS 60 HB3 -0.16 -0.11 -0.55 -0.04 2.97 2.11 2d8sA16 CYS 61 H -0.38 0.14 -0.10 -0.55 8.50 7.60 2d8sA16 CYS 61 HA 0.22 0.18 0.33 -0.75 4.58 4.56 2d8sA16 CYS 61 HB2 -0.12 0.30 0.15 -0.04 2.97 3.26 2d8sA16 CYS 61 HB3 0.03 -0.31 0.04 -0.04 2.97 2.69 2d8sA16 GLU 62 H 0.24 0.05 0.15 -0.55 8.60 8.50 2d8sA16 GLU 62 HA 0.15 0.30 0.68 -0.75 4.29 4.66 2d8sA16 GLU 62 HB2 0.30 0.11 0.04 -0.04 2.09 2.50 2d8sA16 GLU 62 HB3 0.21 -0.11 0.11 -0.04 1.99 2.16 2d8sA16 GLU 62 HG2 0.14 0.02 -0.02 -0.04 2.34 2.44 2d8sA16 GLU 62 HG3 0.10 -0.03 -0.21 -0.04 2.34 2.16 2d8sA16 LEU 63 H 0.11 -0.12 0.08 -0.55 8.37 7.89 2d8sA16 LEU 63 HA 0.05 0.31 0.79 -0.75 4.35 4.75 2d8sA16 LEU 63 HB2 0.05 -0.19 0.18 -0.04 1.64 1.64 2d8sA16 LEU 63 HB3 0.03 0.10 0.02 -0.04 1.64 1.74 2d8sA16 LEU 63 HG 0.08 -0.09 -0.03 -0.04 1.64 1.56 2d8sA16 LEU 63 HD13 0.04 0.01 0.01 -0.04 0.93 0.93 2d8sA16 LEU 63 HD23 0.04 0.04 -0.04 -0.04 0.89 0.89 2d8sA16 CYS 64 H 0.05 -0.00 0.10 -0.55 8.50 8.10 2d8sA16 CYS 64 HA -0.01 0.20 0.42 -0.75 4.58 4.44 2d8sA16 CYS 64 HB2 -0.04 0.10 0.08 -0.04 2.97 3.07 2d8sA16 CYS 64 HB3 0.01 -0.01 0.11 -0.04 2.97 3.03 2d8sA16 LYS 65 H 0.04 -0.16 -0.76 -0.55 8.42 6.99 2d8sA16 LYS 65 HA -0.00 0.35 0.04 -0.75 4.32 3.95 2d8sA16 LYS 65 HB2 0.01 0.15 -0.21 -0.04 1.87 1.77 2d8sA16 LYS 65 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 2d8sA16 LYS 65 HG2 0.03 0.06 -0.53 -0.04 1.46 0.97 2d8sA16 LYS 65 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 2d8sA16 LYS 65 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2d8sA16 LYS 65 HD3 0.05 0.16 -0.12 -0.04 1.68 1.73 2d8sA16 LYS 65 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 2d8sA16 LYS 65 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2d8sA16 TYR 66 H -0.00 -0.08 -0.15 -0.55 8.29 7.51 2d8sA16 TYR 66 HA -0.09 0.24 0.97 -0.75 4.56 4.93 2d8sA16 TYR 66 HB2 -0.05 0.11 -0.05 -0.04 3.06 3.02 2d8sA16 TYR 66 HB3 -0.02 -0.21 0.07 -0.04 2.98 2.78 2d8sA16 TYR 66 HD2 0.03 -0.08 0.04 -0.04 7.15 7.10 2d8sA16 TYR 66 HE2 0.09 0.05 0.03 -0.04 6.85 6.98 2d8sA16 GLU 67 H -0.58 0.14 0.13 -0.55 8.60 7.75 2d8sA16 GLU 67 HA -0.40 0.02 0.24 -0.75 4.29 3.40 2d8sA16 GLU 67 HB2 -0.54 -0.04 0.11 -0.04 2.09 1.58 2d8sA16 GLU 67 HB3 -0.30 0.16 -0.01 -0.04 1.99 1.80 2d8sA16 GLU 67 HG2 -0.14 0.00 -0.01 -0.04 2.34 2.14 2d8sA16 GLU 67 HG3 -0.19 -0.03 0.04 -0.04 2.34 2.11 2d8sA16 PHE 68 H -0.10 0.14 0.15 -0.55 8.34 7.97 2d8sA16 PHE 68 HA 0.02 0.46 0.96 -0.75 4.62 5.31 2d8sA16 PHE 68 HB2 0.02 0.06 0.07 -0.04 3.15 3.25 2d8sA16 PHE 68 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.02 2d8sA16 PHE 68 HD2 0.09 0.18 -0.15 -0.04 7.28 7.36 2d8sA16 PHE 68 HE2 0.08 -0.01 -0.26 -0.04 7.38 7.15 2d8sA16 PHE 68 HZ -0.19 -0.22 -0.07 -0.04 7.32 6.80 2d8sA16 ILE 69 H 0.22 0.13 0.22 -0.55 8.25 8.27 2d8sA16 ILE 69 HA 0.08 0.06 0.58 -0.75 4.18 4.14 2d8sA16 ILE 69 HB 0.07 -0.05 0.11 -0.04 1.89 1.97 2d8sA16 ILE 69 HG12 0.15 0.13 0.14 -0.04 1.49 1.87 2d8sA16 ILE 69 HG13 0.08 -0.01 -0.01 -0.04 1.21 1.24 2d8sA16 ILE 69 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 2d8sA16 ILE 69 HD13 0.11 -0.00 -0.08 -0.04 0.88 0.86 2d8sA16 MET 70 H 0.05 0.25 0.21 -0.55 8.47 8.43 2d8sA16 MET 70 HA 0.04 0.11 0.70 -0.75 4.52 4.62 2d8sA16 MET 70 HB2 0.08 0.05 -0.36 -0.04 2.15 1.88 2d8sA16 MET 70 HB3 0.05 -0.02 -0.06 -0.04 2.03 1.96 2d8sA16 MET 70 HG2 0.04 -0.00 0.01 -0.04 2.63 2.63 2d8sA16 MET 70 HG3 0.06 0.02 0.04 -0.04 2.56 2.63 2d8sA16 MET 70 HE3 0.08 -0.00 -0.06 -0.04 2.10 2.08 2d8sA16 GLU 71 H 0.03 0.17 0.12 -0.55 8.60 8.37 2d8sA16 GLU 71 HA 0.02 0.10 0.70 -0.75 4.29 4.35 2d8sA16 GLU 71 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 2d8sA16 GLU 71 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2d8sA16 GLU 71 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 2d8sA16 GLU 71 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2d8sA16 THR 72 H 0.01 0.27 0.25 -0.55 8.28 8.26 2d8sA16 THR 72 HA 0.01 0.16 0.82 -0.75 4.39 4.63 2d8sA16 THR 72 HB 0.01 -0.08 -0.02 -0.04 4.32 4.19 2d8sA16 THR 72 HG23 0.02 0.08 -0.28 -0.04 1.22 1.00 2d8sA16 LYS 73 H 0.01 0.22 0.05 -0.55 8.42 8.14 2d8sA16 LYS 73 HA 0.01 0.19 0.95 -0.75 4.32 4.72 2d8sA16 LYS 73 HB2 0.01 0.00 -0.02 -0.04 1.87 1.81 2d8sA16 LYS 73 HB3 0.01 0.02 0.17 -0.04 1.79 1.94 2d8sA16 LYS 73 HG2 0.00 0.04 -0.16 -0.04 1.46 1.30 2d8sA16 LYS 73 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2d8sA16 LYS 73 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2d8sA16 LYS 73 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2d8sA16 LYS 73 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2d8sA16 LYS 73 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2d8sA16 LEU 74 H 0.01 0.24 0.00 -0.55 8.37 8.07 2d8sA16 LEU 74 HA 0.00 0.05 0.28 -0.75 4.35 3.93 2d8sA16 LEU 74 HB2 0.00 0.07 -0.27 -0.04 1.64 1.41 2d8sA16 LEU 74 HB3 0.00 0.02 0.20 -0.04 1.64 1.82 2d8sA16 LEU 74 HG 0.00 0.02 0.05 -0.04 1.64 1.68 2d8sA16 LEU 74 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2d8sA16 LEU 74 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2d8sA16 SER 75 H 0.01 -0.07 -0.45 -0.55 8.46 7.40 2d8sA16 SER 75 HA 0.01 0.11 0.48 -0.75 4.49 4.33 2d8sA16 SER 75 HB2 0.01 0.07 -0.02 -0.04 3.95 3.96 2d8sA16 SER 75 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.76 2d8sA16 GLY 76 H 0.00 0.12 0.16 -0.55 8.43 8.16 2d8sA16 GLY 76 HA2 0.00 0.19 0.79 -0.51 4.01 4.48 2d8sA16 GLY 76 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 2d8sA16 PRO 77 HA 0.00 0.04 0.42 -0.51 4.44 4.40 2d8sA16 PRO 77 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 2d8sA16 PRO 77 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2d8sA16 PRO 77 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2d8sA16 PRO 77 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2d8sA16 PRO 77 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 2d8sA16 PRO 77 HD3 0.00 0.21 0.20 -0.04 3.65 4.03 2d8sA16 SER 78 H 0.00 0.24 0.20 -0.55 8.46 8.35 2d8sA16 SER 78 HA -0.00 0.05 0.42 -0.75 4.49 4.21 2d8sA16 SER 78 HB2 0.00 0.20 -0.38 -0.04 3.95 3.73 2d8sA16 SER 78 HB3 0.00 -0.04 -0.14 -0.04 3.93 3.71 2d8sA16 SER 79 H -0.00 0.24 0.10 -0.55 8.46 8.25 2d8sA16 SER 79 HA -0.00 0.13 0.90 -0.75 4.49 4.76 2d8sA16 SER 79 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2d8sA16 SER 79 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.90 2d8sA16 GLY 80 H -0.00 0.15 0.02 -0.55 8.43 8.05 2d8sA16 GLY 80 HA2 -0.00 0.12 0.25 -0.51 4.01 3.87 2d8sA16 GLY 80 HA3 -0.00 0.10 0.19 -0.51 4.01 3.79