============================================================================= 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 -11.238 -1.369 1.263 -99.200 -91.000 HIS 36 0.900 10.518 -6.090 -4.414 -99.200 -91.000 HIS 42 0.900 1.560 -5.904 -3.071 -99.200 -91.000 PHE 43 1.000 -3.797 -7.676 -5.463 -99.200 -91.000 HIS 45 0.900 -8.041 1.985 -7.431 -99.200 -91.000 TRP 52 1.040 0.328 4.153 2.795 -99.200 -91.000 TRP6 52 1.020 2.658 4.347 2.478 -99.200 -91.000 TYR 66 0.840 10.344 -1.498 -4.927 -99.200 -91.000 PHE 68 1.000 5.080 1.917 -1.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA12 GLY 1 HA2 0.01 -0.05 0.19 -0.51 4.01 3.64 2d8sA12 GLY 1 HA3 0.01 -0.06 0.12 -0.51 4.01 3.57 2d8sA12 SER 2 H 0.01 0.14 0.04 -0.55 8.46 8.10 2d8sA12 SER 2 HA 0.01 0.07 0.58 -0.75 4.49 4.40 2d8sA12 SER 2 HB2 0.01 -0.06 -0.10 -0.04 3.95 3.76 2d8sA12 SER 2 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 2d8sA12 SER 3 H 0.01 0.24 0.16 -0.55 8.46 8.32 2d8sA12 SER 3 HA 0.00 0.18 0.91 -0.75 4.49 4.83 2d8sA12 SER 3 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2d8sA12 SER 3 HB3 0.00 -0.04 0.00 -0.04 3.93 3.86 2d8sA12 GLY 4 H 0.00 0.12 0.04 -0.55 8.43 8.04 2d8sA12 GLY 4 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2d8sA12 GLY 4 HA3 0.00 0.26 0.92 -0.51 4.01 4.69 2d8sA12 SER 5 H 0.00 0.13 0.14 -0.55 8.46 8.18 2d8sA12 SER 5 HA 0.00 0.10 0.32 -0.75 4.49 4.16 2d8sA12 SER 5 HB2 0.00 0.08 0.04 -0.04 3.95 4.02 2d8sA12 SER 5 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2d8sA12 SER 6 H 0.00 -0.04 -0.34 -0.55 8.46 7.54 2d8sA12 SER 6 HA -0.00 0.07 0.35 -0.75 4.49 4.15 2d8sA12 SER 6 HB2 -0.00 -0.09 -0.04 -0.04 3.95 3.78 2d8sA12 SER 6 HB3 -0.00 0.07 -0.19 -0.04 3.93 3.77 2d8sA12 GLY 7 H -0.00 0.03 -0.31 -0.55 8.43 7.60 2d8sA12 GLY 7 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 2d8sA12 GLY 7 HA3 -0.00 0.19 0.79 -0.51 4.01 4.48 2d8sA12 THR 8 H -0.00 0.36 -0.21 -0.55 8.28 7.87 2d8sA12 THR 8 HA -0.01 0.13 0.94 -0.75 4.39 4.70 2d8sA12 THR 8 HB -0.01 0.02 -0.05 -0.04 4.32 4.24 2d8sA12 THR 8 HG23 -0.00 0.01 0.09 -0.04 1.22 1.27 2d8sA12 SER 9 H -0.00 0.09 0.06 -0.55 8.46 8.06 2d8sA12 SER 9 HA -0.00 0.23 0.87 -0.75 4.49 4.83 2d8sA12 SER 9 HB2 -0.00 -0.04 -0.20 -0.04 3.95 3.67 2d8sA12 SER 9 HB3 -0.00 -0.10 0.08 -0.04 3.93 3.87 2d8sA12 ILE 10 H -0.00 0.00 0.13 -0.55 8.25 7.83 2d8sA12 ILE 10 HA -0.00 -0.01 0.34 -0.75 4.18 3.76 2d8sA12 ILE 10 HB -0.00 -0.01 0.14 -0.04 1.89 1.97 2d8sA12 ILE 10 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.41 2d8sA12 ILE 10 HG13 -0.00 0.05 -0.25 -0.04 1.21 0.97 2d8sA12 ILE 10 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.89 2d8sA12 ILE 10 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2d8sA12 THR 11 H -0.00 0.06 0.09 -0.55 8.28 7.87 2d8sA12 THR 11 HA -0.01 0.26 0.97 -0.75 4.39 4.85 2d8sA12 THR 11 HB -0.00 0.03 0.10 -0.04 4.32 4.41 2d8sA12 THR 11 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 2d8sA12 PRO 12 HA -0.00 0.02 0.40 -0.51 4.44 4.35 2d8sA12 PRO 12 HB2 -0.01 0.09 0.00 -0.04 2.28 2.33 2d8sA12 PRO 12 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2d8sA12 PRO 12 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.97 2d8sA12 PRO 12 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 2d8sA12 PRO 12 HD2 -0.01 0.17 0.15 -0.04 3.68 3.95 2d8sA12 PRO 12 HD3 -0.01 0.08 -0.31 -0.04 3.65 3.37 2d8sA12 SER 13 H 0.00 0.12 0.12 -0.55 8.46 8.16 2d8sA12 SER 13 HA 0.00 0.23 0.83 -0.75 4.49 4.80 2d8sA12 SER 13 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2d8sA12 SER 13 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 2d8sA12 SER 14 H 0.01 0.13 0.10 -0.55 8.46 8.15 2d8sA12 SER 14 HA 0.02 0.03 0.36 -0.75 4.49 4.16 2d8sA12 SER 14 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 2d8sA12 SER 14 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2d8sA12 GLN 15 H 0.04 0.20 0.32 -0.55 8.47 8.48 2d8sA12 GLN 15 HA 0.03 0.13 0.89 -0.75 4.36 4.65 2d8sA12 GLN 15 HB2 0.03 0.09 0.09 -0.04 2.15 2.31 2d8sA12 GLN 15 HB3 0.04 -0.04 -0.11 -0.04 2.02 1.86 2d8sA12 GLN 15 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2d8sA12 GLN 15 HG3 0.02 0.10 -0.36 -0.04 2.39 2.10 2d8sA12 GLN 15 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2d8sA12 GLN 15 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2d8sA12 ASP 16 H 0.04 0.16 0.08 -0.55 8.40 8.13 2d8sA12 ASP 16 HA 0.22 0.18 0.81 -0.75 4.63 5.08 2d8sA12 ASP 16 HB2 -0.05 -0.03 0.21 -0.04 2.71 2.80 2d8sA12 ASP 16 HB3 -0.12 0.04 0.04 -0.04 2.70 2.62 2d8sA12 ILE 17 H 0.15 0.35 0.13 -0.55 8.25 8.33 2d8sA12 ILE 17 HA 0.09 0.11 0.81 -0.75 4.18 4.44 2d8sA12 ILE 17 HB 0.06 -0.05 -0.21 -0.04 1.89 1.65 2d8sA12 ILE 17 HG12 0.05 -0.01 -0.18 -0.04 1.49 1.31 2d8sA12 ILE 17 HG13 0.08 0.02 -0.06 -0.04 1.21 1.21 2d8sA12 ILE 17 HG23 0.06 0.01 -0.35 -0.04 0.93 0.61 2d8sA12 ILE 17 HD13 0.11 0.05 -0.14 -0.04 0.88 0.85 2d8sA12 CYS 18 H -0.05 0.29 0.14 -0.55 8.50 8.34 2d8sA12 CYS 18 HA -0.22 0.39 0.53 -0.75 4.58 4.52 2d8sA12 CYS 18 HB2 -1.02 0.29 0.25 -0.04 2.97 2.45 2d8sA12 CYS 18 HB3 -0.30 -0.33 0.21 -0.04 2.97 2.51 2d8sA12 ARG 19 H -0.22 0.02 0.27 -0.55 8.46 7.98 2d8sA12 ARG 19 HA -0.03 0.30 0.95 -0.75 4.34 4.80 2d8sA12 ARG 19 HB2 -0.08 -0.02 0.20 -0.04 1.90 1.96 2d8sA12 ARG 19 HB3 -0.15 0.13 0.11 -0.04 1.80 1.84 2d8sA12 ARG 19 HG2 -0.21 -0.12 -0.06 -0.04 1.67 1.24 2d8sA12 ARG 19 HG3 -0.17 0.00 -0.38 -0.04 1.67 1.08 2d8sA12 ARG 19 HD2 -0.14 0.21 0.04 -0.04 3.22 3.29 2d8sA12 ARG 19 HD3 -0.20 -0.08 -0.04 -0.04 3.22 2.86 2d8sA12 ILE 20 H -0.28 -0.20 0.18 -0.55 8.25 7.39 2d8sA12 ILE 20 HA -0.19 0.29 0.79 -0.75 4.18 4.32 2d8sA12 ILE 20 HB -0.14 -0.17 0.13 -0.04 1.89 1.67 2d8sA12 ILE 20 HG12 -0.05 0.13 -0.05 -0.04 1.49 1.48 2d8sA12 ILE 20 HG13 -0.17 -0.13 -0.05 -0.04 1.21 0.81 2d8sA12 ILE 20 HG23 -0.02 0.04 -0.04 -0.04 0.93 0.86 2d8sA12 ILE 20 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.63 2d8sA12 CYS 21 H -0.29 -0.22 0.09 -0.55 8.50 7.53 2d8sA12 CYS 21 HA -0.11 0.33 0.84 -0.75 4.58 4.88 2d8sA12 CYS 21 HB2 -0.01 0.11 0.03 -0.04 2.97 3.07 2d8sA12 CYS 21 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.85 2d8sA12 HIS 22 H -0.30 -0.29 -0.22 -0.55 8.41 7.06 2d8sA12 HIS 22 HA -0.05 0.30 0.14 -0.75 4.63 4.28 2d8sA12 HIS 22 HB2 -0.01 0.28 0.08 -0.04 3.26 3.57 2d8sA12 HIS 22 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.22 2d8sA12 HIS 22 HD2 -0.04 0.24 0.05 -0.04 6.97 7.17 2d8sA12 HIS 22 HE1 -0.01 -0.00 -0.11 -0.04 7.75 7.59 2d8sA12 CYS 23 H -0.03 -0.04 0.04 -0.55 8.50 7.92 2d8sA12 CYS 23 HA 0.08 0.22 0.82 -0.75 4.58 4.94 2d8sA12 CYS 23 HB2 0.15 -0.11 -0.05 -0.04 2.97 2.91 2d8sA12 CYS 23 HB3 0.10 0.03 0.03 -0.04 2.97 3.09 2d8sA12 GLU 24 H 0.07 0.14 0.12 -0.55 8.60 8.38 2d8sA12 GLU 24 HA 0.08 0.03 0.39 -0.75 4.29 4.04 2d8sA12 GLU 24 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 2d8sA12 GLU 24 HB3 0.03 0.12 -0.01 -0.04 1.99 2.09 2d8sA12 GLU 24 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 2d8sA12 GLU 24 HG3 0.04 -0.00 0.07 -0.04 2.34 2.40 2d8sA12 GLY 25 H 0.08 0.11 0.22 -0.55 8.43 8.30 2d8sA12 GLY 25 HA2 0.10 0.10 0.58 -0.51 4.01 4.28 2d8sA12 GLY 25 HA3 0.05 -0.02 0.40 -0.51 4.01 3.93 2d8sA12 ASP 26 H -0.35 0.34 0.00 -0.55 8.40 7.84 2d8sA12 ASP 26 HA -0.08 0.22 0.69 -0.75 4.63 4.71 2d8sA12 ASP 26 HB2 -0.22 -0.07 0.05 -0.04 2.71 2.42 2d8sA12 ASP 26 HB3 -0.10 -0.11 0.11 -0.04 2.70 2.56 2d8sA12 ASP 27 H -0.05 0.16 0.13 -0.55 8.40 8.09 2d8sA12 ASP 27 HA -0.04 0.15 0.41 -0.75 4.63 4.40 2d8sA12 ASP 27 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.71 2d8sA12 ASP 27 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 2d8sA12 GLU 28 H -0.05 -0.02 -0.06 -0.55 8.60 7.92 2d8sA12 GLU 28 HA -0.03 0.23 0.69 -0.75 4.29 4.43 2d8sA12 GLU 28 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 2d8sA12 GLU 28 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 2d8sA12 GLU 28 HG2 -0.02 0.08 -0.03 -0.04 2.34 2.32 2d8sA12 GLU 28 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 2d8sA12 SER 29 H -0.10 -0.13 -0.34 -0.55 8.46 7.34 2d8sA12 SER 29 HA -0.06 0.23 0.94 -0.75 4.49 4.84 2d8sA12 SER 29 HB2 -0.24 -0.00 0.17 -0.04 3.95 3.83 2d8sA12 SER 29 HB3 -0.17 -0.17 0.23 -0.04 3.93 3.78 2d8sA12 PRO 30 HA -0.05 -0.04 0.43 -0.51 4.44 4.27 2d8sA12 PRO 30 HB2 -0.02 0.03 -0.06 -0.04 2.28 2.20 2d8sA12 PRO 30 HB3 -0.03 0.12 0.05 -0.04 2.02 2.12 2d8sA12 PRO 30 HG2 -0.02 -0.02 -0.14 -0.04 2.03 1.81 2d8sA12 PRO 30 HG3 -0.03 0.13 -0.04 -0.04 2.03 2.06 2d8sA12 PRO 30 HD2 -0.04 0.23 -0.39 -0.04 3.68 3.44 2d8sA12 PRO 30 HD3 -0.05 0.08 -0.95 -0.04 3.65 2.69 2d8sA12 LEU 31 H 0.03 0.12 0.10 -0.55 8.37 8.08 2d8sA12 LEU 31 HA 0.11 0.11 0.40 -0.75 4.35 4.23 2d8sA12 LEU 31 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 2d8sA12 LEU 31 HB3 0.05 0.03 -0.12 -0.04 1.64 1.57 2d8sA12 LEU 31 HG 0.10 -0.12 0.09 -0.04 1.64 1.67 2d8sA12 LEU 31 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2d8sA12 LEU 31 HD23 0.15 -0.00 -0.20 -0.04 0.89 0.79 2d8sA12 ILE 32 H 0.02 0.42 0.22 -0.55 8.25 8.35 2d8sA12 ILE 32 HA -0.02 0.17 0.88 -0.75 4.18 4.46 2d8sA12 ILE 32 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 2d8sA12 ILE 32 HG12 -0.00 0.05 0.01 -0.04 1.49 1.50 2d8sA12 ILE 32 HG13 -0.03 -0.00 -0.08 -0.04 1.21 1.06 2d8sA12 ILE 32 HG23 -0.01 0.04 -0.22 -0.04 0.93 0.70 2d8sA12 ILE 32 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2d8sA12 THR 33 H 0.00 0.13 0.11 -0.55 8.28 7.98 2d8sA12 THR 33 HA -0.19 0.23 0.75 -0.75 4.39 4.43 2d8sA12 THR 33 HB 0.18 0.17 0.02 -0.04 4.32 4.64 2d8sA12 THR 33 HG23 0.22 0.00 0.01 -0.04 1.22 1.42 2d8sA12 PRO 34 HA 0.04 0.04 0.44 -0.51 4.44 4.46 2d8sA12 PRO 34 HB2 -0.53 0.00 -0.04 -0.04 2.28 1.67 2d8sA12 PRO 34 HB3 -0.43 0.03 0.06 -0.04 2.02 1.64 2d8sA12 PRO 34 HG2 -0.16 -0.04 0.09 -0.04 2.03 1.87 2d8sA12 PRO 34 HG3 -0.48 -0.04 0.05 -0.04 2.03 1.52 2d8sA12 PRO 34 HD2 -0.80 0.24 0.31 -0.04 3.68 3.38 2d8sA12 PRO 34 HD3 -0.32 0.29 0.34 -0.04 3.65 3.92 2d8sA12 CYS 35 H 0.27 0.22 -0.03 -0.55 8.50 8.41 2d8sA12 CYS 35 HA 0.12 0.25 0.62 -0.75 4.58 4.82 2d8sA12 CYS 35 HB2 0.21 -0.21 0.16 -0.04 2.97 3.08 2d8sA12 CYS 35 HB3 0.57 0.17 -0.15 -0.04 2.97 3.52 2d8sA12 HIS 36 H -0.26 0.09 0.11 -0.55 8.41 7.80 2d8sA12 HIS 36 HA -0.09 0.15 0.42 -0.75 4.63 4.36 2d8sA12 HIS 36 HB2 -0.12 -0.07 0.07 -0.04 3.26 3.10 2d8sA12 HIS 36 HB3 -0.12 0.05 0.04 -0.04 3.20 3.12 2d8sA12 HIS 36 HD2 -0.34 -0.07 0.07 -0.04 6.97 6.58 2d8sA12 HIS 36 HE1 -0.23 0.02 -0.01 -0.04 7.75 7.49 2d8sA12 CYS 37 H 0.04 -0.09 -0.09 -0.55 8.50 7.81 2d8sA12 CYS 37 HA -0.10 -0.01 0.32 -0.75 4.58 4.04 2d8sA12 CYS 37 HB2 -0.04 -0.02 -0.01 -0.04 2.97 2.87 2d8sA12 CYS 37 HB3 -0.11 0.05 -0.07 -0.04 2.97 2.80 2d8sA12 THR 38 H -0.16 0.11 0.19 -0.55 8.28 7.87 2d8sA12 THR 38 HA -0.38 0.15 0.95 -0.75 4.39 4.37 2d8sA12 THR 38 HB -0.09 0.17 0.02 -0.04 4.32 4.38 2d8sA12 THR 38 HG23 -0.05 -0.03 0.08 -0.04 1.22 1.18 2d8sA12 GLY 39 H -0.09 0.15 -0.04 -0.55 8.43 7.91 2d8sA12 GLY 39 HA2 -0.04 0.19 0.61 -0.51 4.01 4.27 2d8sA12 GLY 39 HA3 -0.06 -0.08 0.31 -0.51 4.01 3.67 2d8sA12 SER 40 H -0.09 0.06 0.06 -0.55 8.46 7.96 2d8sA12 SER 40 HA -0.02 0.29 0.97 -0.75 4.49 4.97 2d8sA12 SER 40 HB2 -0.05 -0.09 0.17 -0.04 3.95 3.93 2d8sA12 SER 40 HB3 -0.03 0.08 0.02 -0.04 3.93 3.97 2d8sA12 LEU 41 H -0.14 0.10 0.08 -0.55 8.37 7.86 2d8sA12 LEU 41 HA -0.43 0.29 0.78 -0.75 4.35 4.24 2d8sA12 LEU 41 HB2 -0.09 -0.02 0.20 -0.04 1.64 1.68 2d8sA12 LEU 41 HB3 -0.10 0.07 0.19 -0.04 1.64 1.76 2d8sA12 LEU 41 HG 0.02 0.08 0.07 -0.04 1.64 1.76 2d8sA12 LEU 41 HD13 0.01 0.06 -0.06 -0.04 0.93 0.90 2d8sA12 LEU 41 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 2d8sA12 HIS 42 H -0.88 0.29 -0.67 -0.55 8.41 6.60 2d8sA12 HIS 42 HA -0.32 0.11 0.51 -0.75 4.63 4.18 2d8sA12 HIS 42 HB2 -0.21 -0.13 -0.08 -0.04 3.26 2.80 2d8sA12 HIS 42 HB3 -0.32 0.03 0.02 -0.04 3.20 2.89 2d8sA12 HIS 42 HD2 -0.11 -0.14 -0.06 -0.04 6.97 6.63 2d8sA12 HIS 42 HE1 0.02 0.14 0.08 -0.04 7.75 7.95 2d8sA12 PHE 43 H -0.48 0.31 -0.94 -0.55 8.34 6.67 2d8sA12 PHE 43 HA -0.24 0.33 0.75 -0.75 4.62 4.72 2d8sA12 PHE 43 HB2 -0.07 -0.03 -0.10 -0.04 3.15 2.91 2d8sA12 PHE 43 HB3 -0.07 0.02 -0.18 -0.04 3.06 2.79 2d8sA12 PHE 43 HD2 -0.04 0.14 -0.30 -0.04 7.28 7.04 2d8sA12 PHE 43 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 2d8sA12 PHE 43 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2d8sA12 VAL 44 H -0.19 0.34 0.07 -0.55 8.24 7.91 2d8sA12 VAL 44 HA -0.20 -0.13 0.88 -0.75 4.13 3.93 2d8sA12 VAL 44 HB -0.21 -0.10 0.09 -0.04 2.12 1.86 2d8sA12 VAL 44 HG13 -0.32 0.01 -0.08 -0.04 0.97 0.54 2d8sA12 VAL 44 HG23 -0.26 0.05 -0.16 -0.04 0.95 0.54 2d8sA12 HIS 45 H -0.14 -0.04 0.21 -0.55 8.41 7.90 2d8sA12 HIS 45 HA -0.04 0.40 0.52 -0.75 4.63 4.75 2d8sA12 HIS 45 HB2 -0.04 -0.15 0.26 -0.04 3.26 3.30 2d8sA12 HIS 45 HB3 -0.03 -0.07 0.15 -0.04 3.20 3.21 2d8sA12 HIS 45 HD2 -0.02 0.07 -0.26 -0.04 6.97 6.72 2d8sA12 HIS 45 HE1 -0.00 0.12 -0.06 -0.04 7.75 7.77 2d8sA12 GLN 46 H 0.04 0.40 0.15 -0.55 8.47 8.51 2d8sA12 GLN 46 HA -0.01 0.12 0.32 -0.75 4.36 4.03 2d8sA12 GLN 46 HB2 -0.00 0.07 0.15 -0.04 2.15 2.33 2d8sA12 GLN 46 HB3 -0.01 -0.05 0.23 -0.04 2.02 2.15 2d8sA12 GLN 46 HG2 0.00 0.04 0.06 -0.04 2.40 2.47 2d8sA12 GLN 46 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 2d8sA12 GLN 46 HE21 0.01 0.19 0.00 -0.04 6.97 7.13 2d8sA12 GLN 46 HE22 0.01 -0.08 -0.08 -0.04 7.69 7.50 2d8sA12 ALA 47 H 0.02 -0.02 -0.37 -0.55 8.40 7.49 2d8sA12 ALA 47 HA 0.02 0.19 0.55 -0.75 4.34 4.35 2d8sA12 ALA 47 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2d8sA12 CYS 48 H 0.08 0.02 0.01 -0.55 8.50 8.06 2d8sA12 CYS 48 HA 0.04 0.05 0.35 -0.75 4.58 4.27 2d8sA12 CYS 48 HB2 0.01 -0.04 0.22 -0.04 2.97 3.13 2d8sA12 CYS 48 HB3 -0.02 0.01 0.04 -0.04 2.97 2.95 2d8sA12 LEU 49 H -0.01 0.62 -0.53 -0.55 8.37 7.90 2d8sA12 LEU 49 HA -0.09 -0.07 0.28 -0.75 4.35 3.72 2d8sA12 LEU 49 HB2 -0.16 -0.05 -0.08 -0.04 1.64 1.31 2d8sA12 LEU 49 HB3 -0.03 0.30 -0.00 -0.04 1.64 1.86 2d8sA12 LEU 49 HG 0.02 0.02 -0.27 -0.04 1.64 1.36 2d8sA12 LEU 49 HD13 -0.69 -0.03 -0.03 -0.04 0.93 0.14 2d8sA12 LEU 49 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 2d8sA12 GLN 50 H 0.05 0.60 -0.19 -0.55 8.47 8.39 2d8sA12 GLN 50 HA 0.11 0.02 0.39 -0.75 4.36 4.13 2d8sA12 GLN 50 HB2 0.05 0.01 0.16 -0.04 2.15 2.32 2d8sA12 GLN 50 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 2d8sA12 GLN 50 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 2d8sA12 GLN 50 HG3 0.04 0.13 0.21 -0.04 2.39 2.73 2d8sA12 GLN 50 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 2d8sA12 GLN 50 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2d8sA12 GLN 51 H 0.07 0.24 -0.08 -0.55 8.47 8.15 2d8sA12 GLN 51 HA 0.04 0.01 0.35 -0.75 4.36 4.01 2d8sA12 GLN 51 HB2 0.07 0.17 0.18 -0.04 2.15 2.52 2d8sA12 GLN 51 HB3 0.05 -0.00 -0.01 -0.04 2.02 2.02 2d8sA12 GLN 51 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2d8sA12 GLN 51 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 2d8sA12 GLN 51 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 2d8sA12 GLN 51 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2d8sA12 TRP 52 H 0.24 0.38 -0.33 -0.55 7.97 7.71 2d8sA12 TRP 52 HA -0.01 -0.00 0.47 -0.75 4.62 4.32 2d8sA12 TRP 52 HB2 -0.06 -0.08 0.06 -0.04 3.23 3.11 2d8sA12 TRP 52 HB3 -0.06 0.21 0.15 -0.04 3.23 3.48 2d8sA12 TRP 52 HD1 -0.03 -0.01 -0.01 -0.04 7.22 7.14 2d8sA12 TRP 52 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 2d8sA12 TRP 52 HE3 0.07 0.14 -0.32 -0.04 7.59 7.44 2d8sA12 TRP 52 HZ2 0.13 -0.09 -0.06 -0.04 7.44 7.37 2d8sA12 TRP 52 HZ3 0.34 0.18 -0.29 -0.04 7.13 7.33 2d8sA12 TRP 52 HH2 0.24 0.15 -0.21 -0.04 7.19 7.33 2d8sA12 ILE 53 H 0.40 0.59 0.02 -0.55 8.25 8.72 2d8sA12 ILE 53 HA 0.35 0.18 0.42 -0.75 4.18 4.37 2d8sA12 ILE 53 HB 0.16 0.12 0.22 -0.04 1.89 2.35 2d8sA12 ILE 53 HG12 0.57 0.06 0.10 -0.04 1.49 2.18 2d8sA12 ILE 53 HG13 0.37 0.21 -0.01 -0.04 1.21 1.74 2d8sA12 ILE 53 HG23 0.13 -0.06 -0.16 -0.04 0.93 0.81 2d8sA12 ILE 53 HD13 0.18 -0.05 -0.03 -0.04 0.88 0.94 2d8sA12 LYS 54 H 0.02 0.46 -0.22 -0.55 8.42 8.13 2d8sA12 LYS 54 HA -0.05 0.02 0.44 -0.75 4.32 3.98 2d8sA12 LYS 54 HB2 -0.02 0.11 0.07 -0.04 1.87 1.98 2d8sA12 LYS 54 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2d8sA12 LYS 54 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.36 2d8sA12 LYS 54 HG3 0.03 0.13 -0.01 -0.04 1.46 1.57 2d8sA12 LYS 54 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2d8sA12 LYS 54 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2d8sA12 LYS 54 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2d8sA12 LYS 54 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2d8sA12 SER 55 H -0.16 0.34 -0.22 -0.55 8.46 7.88 2d8sA12 SER 55 HA -0.14 0.00 0.45 -0.75 4.49 4.04 2d8sA12 SER 55 HB2 -0.40 0.11 0.32 -0.04 3.95 3.93 2d8sA12 SER 55 HB3 -0.25 -0.06 0.04 -0.04 3.93 3.61 2d8sA12 SER 56 H -0.80 0.64 0.00 -0.55 8.46 7.76 2d8sA12 SER 56 HA -0.32 0.08 0.53 -0.75 4.49 4.03 2d8sA12 SER 56 HB2 -1.75 0.10 0.06 -0.04 3.95 2.32 2d8sA12 SER 56 HB3 -0.48 -0.02 0.11 -0.04 3.93 3.49 2d8sA12 ASP 57 H -0.22 0.27 -1.23 -0.55 8.40 6.66 2d8sA12 ASP 57 HA -0.09 0.02 0.30 -0.75 4.63 4.10 2d8sA12 ASP 57 HB2 -0.08 0.06 0.03 -0.04 2.71 2.67 2d8sA12 ASP 57 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.51 2d8sA12 THR 58 H -0.17 0.54 -0.32 -0.55 8.28 7.79 2d8sA12 THR 58 HA 0.01 -0.01 0.65 -0.75 4.39 4.29 2d8sA12 THR 58 HB -0.02 0.20 -0.16 -0.04 4.32 4.29 2d8sA12 THR 58 HG23 0.05 0.02 -0.19 -0.04 1.22 1.05 2d8sA12 ARG 59 H 0.06 0.07 0.14 -0.55 8.46 8.18 2d8sA12 ARG 59 HA 0.24 0.18 0.78 -0.75 4.34 4.78 2d8sA12 ARG 59 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 2d8sA12 ARG 59 HB3 0.07 -0.01 0.05 -0.04 1.80 1.87 2d8sA12 ARG 59 HG2 0.07 0.06 -0.16 -0.04 1.67 1.60 2d8sA12 ARG 59 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 2d8sA12 ARG 59 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2d8sA12 ARG 59 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2d8sA12 CYS 60 H 0.02 -0.01 0.05 -0.55 8.50 8.02 2d8sA12 CYS 60 HA -0.53 0.08 0.45 -0.75 4.58 3.82 2d8sA12 CYS 60 HB2 -0.07 0.12 -0.14 -0.04 2.97 2.84 2d8sA12 CYS 60 HB3 -0.20 -0.12 -0.70 -0.04 2.97 1.91 2d8sA12 CYS 61 H -0.55 0.24 -0.10 -0.55 8.50 7.54 2d8sA12 CYS 61 HA 0.13 0.16 0.29 -0.75 4.58 4.41 2d8sA12 CYS 61 HB2 -0.12 0.22 0.12 -0.04 2.97 3.15 2d8sA12 CYS 61 HB3 0.03 -0.28 -0.01 -0.04 2.97 2.66 2d8sA12 GLU 62 H 0.26 0.05 0.14 -0.55 8.60 8.51 2d8sA12 GLU 62 HA 0.17 0.30 0.66 -0.75 4.29 4.67 2d8sA12 GLU 62 HB2 0.35 0.10 0.05 -0.04 2.09 2.55 2d8sA12 GLU 62 HB3 0.24 -0.10 0.10 -0.04 1.99 2.18 2d8sA12 GLU 62 HG2 0.11 -0.04 -0.16 -0.04 2.34 2.21 2d8sA12 GLU 62 HG3 0.11 0.07 0.07 -0.04 2.34 2.55 2d8sA12 LEU 63 H 0.12 -0.12 0.05 -0.55 8.37 7.87 2d8sA12 LEU 63 HA 0.06 0.32 0.82 -0.75 4.35 4.80 2d8sA12 LEU 63 HB2 0.06 -0.20 0.18 -0.04 1.64 1.64 2d8sA12 LEU 63 HB3 0.04 0.10 0.02 -0.04 1.64 1.76 2d8sA12 LEU 63 HG 0.09 -0.10 -0.04 -0.04 1.64 1.56 2d8sA12 LEU 63 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 2d8sA12 LEU 63 HD23 0.05 0.05 -0.08 -0.04 0.89 0.87 2d8sA12 CYS 64 H 0.07 0.03 0.10 -0.55 8.50 8.15 2d8sA12 CYS 64 HA 0.04 0.20 0.38 -0.75 4.58 4.45 2d8sA12 CYS 64 HB2 0.08 0.09 0.11 -0.04 2.97 3.21 2d8sA12 CYS 64 HB3 0.06 0.00 0.12 -0.04 2.97 3.12 2d8sA12 LYS 65 H 0.06 -0.14 -0.94 -0.55 8.42 6.84 2d8sA12 LYS 65 HA -0.00 0.34 -0.01 -0.75 4.32 3.90 2d8sA12 LYS 65 HB2 0.03 0.11 -0.19 -0.04 1.87 1.78 2d8sA12 LYS 65 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2d8sA12 LYS 65 HG2 0.04 0.12 -0.49 -0.04 1.46 1.10 2d8sA12 LYS 65 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 2d8sA12 LYS 65 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2d8sA12 LYS 65 HD3 0.06 0.18 -0.16 -0.04 1.68 1.71 2d8sA12 LYS 65 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 2d8sA12 LYS 65 HE3 0.04 0.08 -0.01 -0.04 2.99 3.05 2d8sA12 TYR 66 H 0.02 -0.11 -0.30 -0.55 8.29 7.35 2d8sA12 TYR 66 HA -0.05 0.23 0.81 -0.75 4.56 4.80 2d8sA12 TYR 66 HB2 0.13 0.07 -0.02 -0.04 3.06 3.20 2d8sA12 TYR 66 HB3 -0.02 -0.17 0.07 -0.04 2.98 2.82 2d8sA12 TYR 66 HD2 0.05 -0.04 0.02 -0.04 7.15 7.15 2d8sA12 TYR 66 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 2d8sA12 GLU 67 H -0.45 0.19 0.15 -0.55 8.60 7.93 2d8sA12 GLU 67 HA -0.37 -0.03 0.32 -0.75 4.29 3.45 2d8sA12 GLU 67 HB2 -0.26 -0.00 0.15 -0.04 2.09 1.94 2d8sA12 GLU 67 HB3 -0.37 0.01 0.06 -0.04 1.99 1.64 2d8sA12 GLU 67 HG2 -0.12 0.12 -0.08 -0.04 2.34 2.22 2d8sA12 GLU 67 HG3 -0.13 -0.05 -0.03 -0.04 2.34 2.08 2d8sA12 PHE 68 H -0.30 0.23 0.19 -0.55 8.34 7.91 2d8sA12 PHE 68 HA -0.07 0.27 0.59 -0.75 4.62 4.66 2d8sA12 PHE 68 HB2 -0.01 0.08 0.10 -0.04 3.15 3.27 2d8sA12 PHE 68 HB3 -0.05 -0.03 -0.02 -0.04 3.06 2.92 2d8sA12 PHE 68 HD2 0.03 0.24 -0.12 -0.04 7.28 7.39 2d8sA12 PHE 68 HE2 -0.35 -0.03 -0.27 -0.04 7.38 6.69 2d8sA12 PHE 68 HZ -0.31 -0.19 -0.07 -0.04 7.32 6.71 2d8sA12 ILE 69 H 0.15 0.25 0.19 -0.55 8.25 8.29 2d8sA12 ILE 69 HA 0.03 0.02 0.61 -0.75 4.18 4.07 2d8sA12 ILE 69 HB 0.05 0.04 0.19 -0.04 1.89 2.13 2d8sA12 ILE 69 HG12 0.04 -0.03 0.01 -0.04 1.49 1.46 2d8sA12 ILE 69 HG13 0.09 0.10 0.08 -0.04 1.21 1.45 2d8sA12 ILE 69 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 2d8sA12 ILE 69 HD13 0.08 0.02 0.02 -0.04 0.88 0.96 2d8sA12 MET 70 H 0.04 0.19 0.23 -0.55 8.47 8.37 2d8sA12 MET 70 HA 0.04 0.22 0.68 -0.75 4.52 4.71 2d8sA12 MET 70 HB2 0.07 0.06 0.01 -0.04 2.15 2.24 2d8sA12 MET 70 HB3 0.04 -0.07 0.07 -0.04 2.03 2.03 2d8sA12 MET 70 HG2 0.03 -0.01 -0.17 -0.04 2.63 2.44 2d8sA12 MET 70 HG3 0.04 0.04 0.05 -0.04 2.56 2.64 2d8sA12 MET 70 HE3 0.07 0.00 -0.01 -0.04 2.10 2.12 2d8sA12 GLU 71 H 0.02 -0.01 0.03 -0.55 8.60 8.09 2d8sA12 GLU 71 HA 0.01 0.00 0.26 -0.75 4.29 3.81 2d8sA12 GLU 71 HB2 0.01 -0.01 -0.37 -0.04 2.09 1.69 2d8sA12 GLU 71 HB3 0.01 0.20 0.34 -0.04 1.99 2.49 2d8sA12 GLU 71 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 2d8sA12 GLU 71 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 2d8sA12 THR 72 H 0.01 0.03 -0.12 -0.55 8.28 7.66 2d8sA12 THR 72 HA 0.01 0.23 0.87 -0.75 4.39 4.74 2d8sA12 THR 72 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 2d8sA12 THR 72 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 2d8sA12 LYS 73 H 0.01 0.27 -0.16 -0.55 8.42 7.99 2d8sA12 LYS 73 HA 0.01 0.20 0.89 -0.75 4.32 4.66 2d8sA12 LYS 73 HB2 0.01 -0.04 -0.14 -0.04 1.87 1.66 2d8sA12 LYS 73 HB3 0.01 0.01 0.12 -0.04 1.79 1.88 2d8sA12 LYS 73 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 2d8sA12 LYS 73 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 2d8sA12 LYS 73 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2d8sA12 LYS 73 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2d8sA12 LYS 73 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2d8sA12 LYS 73 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2d8sA12 LEU 74 H 0.00 0.27 -0.02 -0.55 8.37 8.08 2d8sA12 LEU 74 HA 0.00 0.13 0.95 -0.75 4.35 4.68 2d8sA12 LEU 74 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 2d8sA12 LEU 74 HB3 0.00 0.12 -0.04 -0.04 1.64 1.68 2d8sA12 LEU 74 HG 0.00 0.01 -0.06 -0.04 1.64 1.56 2d8sA12 LEU 74 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 2d8sA12 LEU 74 HD23 0.00 0.04 -0.37 -0.04 0.89 0.53 2d8sA12 SER 75 H 0.00 0.11 0.11 -0.55 8.46 8.14 2d8sA12 SER 75 HA 0.00 0.07 0.44 -0.75 4.49 4.25 2d8sA12 SER 75 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2d8sA12 SER 75 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2d8sA12 GLY 76 H 0.00 0.13 0.04 -0.55 8.43 8.05 2d8sA12 GLY 76 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 2d8sA12 GLY 76 HA3 0.00 0.10 0.30 -0.51 4.01 3.90 2d8sA12 PRO 77 HA 0.00 0.07 0.46 -0.51 4.44 4.46 2d8sA12 PRO 77 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 2d8sA12 PRO 77 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2d8sA12 PRO 77 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2d8sA12 PRO 77 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 2d8sA12 PRO 77 HD2 0.00 0.15 0.18 -0.04 3.68 3.97 2d8sA12 PRO 77 HD3 0.00 0.10 0.07 -0.04 3.65 3.78 2d8sA12 SER 78 H 0.00 0.05 -0.17 -0.55 8.46 7.80 2d8sA12 SER 78 HA 0.00 0.17 0.79 -0.75 4.49 4.70 2d8sA12 SER 78 HB2 0.00 0.08 0.02 -0.04 3.95 4.00 2d8sA12 SER 78 HB3 0.00 -0.08 0.14 -0.04 3.93 3.94 2d8sA12 SER 79 H 0.00 0.05 0.11 -0.55 8.46 8.07 2d8sA12 SER 79 HA 0.00 0.06 0.32 -0.75 4.49 4.12 2d8sA12 SER 79 HB2 0.00 -0.00 0.07 -0.04 3.95 3.97 2d8sA12 SER 79 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2d8sA12 GLY 80 H 0.00 0.11 0.06 -0.55 8.43 8.06 2d8sA12 GLY 80 HA2 0.00 0.01 0.16 -0.51 4.01 3.67 2d8sA12 GLY 80 HA3 0.00 0.25 0.71 -0.51 4.01 4.47