============================================================================= 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 -10.934 -0.924 1.517 -99.200 -91.000 HIS 36 0.900 9.003 -7.693 -1.037 -99.200 -91.000 HIS 42 0.900 -0.653 -8.764 -3.181 -99.200 -91.000 PHE 43 1.000 -3.482 -7.590 -5.599 -99.200 -91.000 HIS 45 0.900 -8.105 2.125 -7.206 -99.200 -91.000 TRP 52 1.040 -0.020 4.299 3.174 -99.200 -91.000 TRP6 52 1.020 2.312 4.163 2.842 -99.200 -91.000 TYR 66 0.840 10.444 -1.476 -4.822 -99.200 -91.000 PHE 68 1.000 5.001 1.808 -1.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8sA4 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2d8sA4 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2d8sA4 SER 2 H 0.00 0.09 0.06 -0.55 8.46 8.07 2d8sA4 SER 2 HA 0.00 0.16 0.82 -0.75 4.49 4.71 2d8sA4 SER 2 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 2d8sA4 SER 2 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2d8sA4 SER 3 H 0.00 0.08 0.11 -0.55 8.46 8.11 2d8sA4 SER 3 HA 0.00 -0.05 0.32 -0.75 4.49 4.01 2d8sA4 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2d8sA4 SER 3 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2d8sA4 GLY 4 H 0.00 0.02 0.14 -0.55 8.43 8.05 2d8sA4 GLY 4 HA2 0.00 0.14 0.40 -0.51 4.01 4.04 2d8sA4 GLY 4 HA3 0.00 -0.07 0.44 -0.51 4.01 3.86 2d8sA4 SER 5 H 0.00 0.06 0.11 -0.55 8.46 8.08 2d8sA4 SER 5 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 2d8sA4 SER 5 HB2 0.00 0.29 0.01 -0.04 3.95 4.21 2d8sA4 SER 5 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 2d8sA4 SER 6 H 0.00 0.12 -0.06 -0.55 8.46 7.97 2d8sA4 SER 6 HA 0.00 0.05 0.42 -0.75 4.49 4.20 2d8sA4 SER 6 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 2d8sA4 SER 6 HB3 0.00 0.24 -0.08 -0.04 3.93 4.05 2d8sA4 GLY 7 H 0.00 0.21 0.15 -0.55 8.43 8.24 2d8sA4 GLY 7 HA2 0.00 0.19 0.77 -0.51 4.01 4.46 2d8sA4 GLY 7 HA3 0.00 0.02 0.29 -0.51 4.01 3.80 2d8sA4 THR 8 H 0.00 0.21 0.13 -0.55 8.28 8.07 2d8sA4 THR 8 HA 0.00 0.17 0.92 -0.75 4.39 4.73 2d8sA4 THR 8 HB 0.00 0.04 -0.11 -0.04 4.32 4.21 2d8sA4 THR 8 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2d8sA4 SER 9 H 0.00 0.27 0.10 -0.55 8.46 8.28 2d8sA4 SER 9 HA 0.00 0.07 0.68 -0.75 4.49 4.49 2d8sA4 SER 9 HB2 0.00 -0.06 -0.10 -0.04 3.95 3.75 2d8sA4 SER 9 HB3 0.00 0.11 -0.04 -0.04 3.93 3.96 2d8sA4 ILE 10 H 0.00 0.12 0.13 -0.55 8.25 7.96 2d8sA4 ILE 10 HA 0.00 0.20 0.83 -0.75 4.18 4.45 2d8sA4 ILE 10 HB 0.00 -0.03 0.06 -0.04 1.89 1.89 2d8sA4 ILE 10 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2d8sA4 ILE 10 HG13 0.00 0.04 -0.23 -0.04 1.21 0.98 2d8sA4 ILE 10 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 2d8sA4 ILE 10 HD13 0.00 0.01 -0.06 -0.04 0.88 0.78 2d8sA4 THR 11 H 0.00 0.14 0.08 -0.55 8.28 7.96 2d8sA4 THR 11 HA 0.01 0.23 0.96 -0.75 4.39 4.83 2d8sA4 THR 11 HB 0.01 0.08 0.07 -0.04 4.32 4.44 2d8sA4 THR 11 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 2d8sA4 PRO 12 HA 0.00 0.06 0.40 -0.51 4.44 4.39 2d8sA4 PRO 12 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2d8sA4 PRO 12 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2d8sA4 PRO 12 HG2 0.01 0.04 -0.07 -0.04 2.03 1.97 2d8sA4 PRO 12 HG3 0.01 0.04 -0.00 -0.04 2.03 2.03 2d8sA4 PRO 12 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 2d8sA4 PRO 12 HD3 0.01 0.12 -0.11 -0.04 3.65 3.62 2d8sA4 SER 13 H 0.00 0.16 0.14 -0.55 8.46 8.22 2d8sA4 SER 13 HA 0.01 0.20 0.91 -0.75 4.49 4.86 2d8sA4 SER 13 HB2 0.00 0.04 -0.06 -0.04 3.95 3.89 2d8sA4 SER 13 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2d8sA4 SER 14 H 0.01 0.24 0.01 -0.55 8.46 8.18 2d8sA4 SER 14 HA 0.01 0.11 0.73 -0.75 4.49 4.58 2d8sA4 SER 14 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 2d8sA4 SER 14 HB3 0.02 0.06 -0.07 -0.04 3.93 3.90 2d8sA4 GLN 15 H 0.00 0.14 0.03 -0.55 8.47 8.10 2d8sA4 GLN 15 HA -0.01 -0.02 0.34 -0.75 4.36 3.92 2d8sA4 GLN 15 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 2d8sA4 GLN 15 HB3 0.00 0.05 -0.03 -0.04 2.02 2.00 2d8sA4 GLN 15 HG2 0.00 -0.02 0.07 -0.04 2.40 2.41 2d8sA4 GLN 15 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2d8sA4 GLN 15 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 2d8sA4 GLN 15 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2d8sA4 ASP 16 H -0.02 0.04 0.24 -0.55 8.40 8.12 2d8sA4 ASP 16 HA 0.03 0.06 0.42 -0.75 4.63 4.39 2d8sA4 ASP 16 HB2 -0.22 -0.01 0.04 -0.04 2.71 2.48 2d8sA4 ASP 16 HB3 -0.16 0.05 0.16 -0.04 2.70 2.70 2d8sA4 ILE 17 H 0.07 0.24 0.30 -0.55 8.25 8.30 2d8sA4 ILE 17 HA 0.01 0.05 0.72 -0.75 4.18 4.21 2d8sA4 ILE 17 HB 0.04 -0.12 -0.15 -0.04 1.89 1.62 2d8sA4 ILE 17 HG12 0.04 -0.06 -0.10 -0.04 1.49 1.33 2d8sA4 ILE 17 HG13 0.04 0.10 0.10 -0.04 1.21 1.42 2d8sA4 ILE 17 HG23 0.03 0.04 -0.26 -0.04 0.93 0.69 2d8sA4 ILE 17 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.77 2d8sA4 CYS 18 H -0.09 0.31 0.15 -0.55 8.50 8.32 2d8sA4 CYS 18 HA -0.26 0.42 0.53 -0.75 4.58 4.52 2d8sA4 CYS 18 HB2 -0.91 0.27 0.27 -0.04 2.97 2.56 2d8sA4 CYS 18 HB3 -0.25 -0.36 0.22 -0.04 2.97 2.53 2d8sA4 ARG 19 H -0.24 -0.09 0.29 -0.55 8.46 7.87 2d8sA4 ARG 19 HA -0.03 0.30 0.95 -0.75 4.34 4.80 2d8sA4 ARG 19 HB2 -0.10 -0.03 0.17 -0.04 1.90 1.90 2d8sA4 ARG 19 HB3 -0.17 0.11 0.06 -0.04 1.80 1.76 2d8sA4 ARG 19 HG2 -0.23 -0.19 -0.02 -0.04 1.67 1.19 2d8sA4 ARG 19 HG3 -0.19 0.01 -0.33 -0.04 1.67 1.11 2d8sA4 ARG 19 HD2 -0.19 0.01 0.04 -0.04 3.22 3.04 2d8sA4 ARG 19 HD3 -0.26 -0.07 0.05 -0.04 3.22 2.91 2d8sA4 ILE 20 H -0.27 -0.20 0.21 -0.55 8.25 7.44 2d8sA4 ILE 20 HA -0.17 0.24 0.62 -0.75 4.18 4.11 2d8sA4 ILE 20 HB -0.13 -0.20 0.18 -0.04 1.89 1.70 2d8sA4 ILE 20 HG12 -0.11 0.12 -0.01 -0.04 1.49 1.44 2d8sA4 ILE 20 HG13 -0.20 -0.12 0.03 -0.04 1.21 0.88 2d8sA4 ILE 20 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 2d8sA4 ILE 20 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 2d8sA4 CYS 21 H -0.27 -0.18 0.09 -0.55 8.50 7.58 2d8sA4 CYS 21 HA -0.11 0.31 0.81 -0.75 4.58 4.84 2d8sA4 CYS 21 HB2 0.02 0.10 0.02 -0.04 2.97 3.06 2d8sA4 CYS 21 HB3 -0.01 -0.03 0.02 -0.04 2.97 2.91 2d8sA4 HIS 22 H -0.31 -0.27 -0.17 -0.55 8.41 7.11 2d8sA4 HIS 22 HA -0.04 0.25 0.07 -0.75 4.63 4.15 2d8sA4 HIS 22 HB2 0.00 0.20 0.32 -0.04 3.26 3.74 2d8sA4 HIS 22 HB3 -0.01 0.00 0.07 -0.04 3.20 3.22 2d8sA4 HIS 22 HD2 -0.04 0.10 -0.06 -0.04 6.97 6.93 2d8sA4 HIS 22 HE1 0.00 -0.01 -0.12 -0.04 7.75 7.58 2d8sA4 CYS 23 H 0.02 -0.08 0.07 -0.55 8.50 7.96 2d8sA4 CYS 23 HA 0.09 0.26 0.90 -0.75 4.58 5.07 2d8sA4 CYS 23 HB2 0.22 -0.11 0.01 -0.04 2.97 3.05 2d8sA4 CYS 23 HB3 0.10 0.04 0.06 -0.04 2.97 3.13 2d8sA4 GLU 24 H 0.07 0.12 0.13 -0.55 8.60 8.37 2d8sA4 GLU 24 HA 0.07 0.07 0.39 -0.75 4.29 4.07 2d8sA4 GLU 24 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 2d8sA4 GLU 24 HB3 0.02 0.12 -0.00 -0.04 1.99 2.10 2d8sA4 GLU 24 HG2 0.02 0.03 0.08 -0.04 2.34 2.44 2d8sA4 GLU 24 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2d8sA4 GLY 25 H 0.07 0.14 0.21 -0.55 8.43 8.30 2d8sA4 GLY 25 HA2 0.23 0.08 0.60 -0.51 4.01 4.41 2d8sA4 GLY 25 HA3 0.08 0.00 0.38 -0.51 4.01 3.97 2d8sA4 ASP 26 H -0.14 0.26 -0.03 -0.55 8.40 7.95 2d8sA4 ASP 26 HA -0.05 0.25 0.69 -0.75 4.63 4.75 2d8sA4 ASP 26 HB2 -0.20 0.13 0.04 -0.04 2.71 2.65 2d8sA4 ASP 26 HB3 -0.11 -0.33 -0.03 -0.04 2.70 2.19 2d8sA4 ASP 27 H -0.04 0.12 0.13 -0.55 8.40 8.06 2d8sA4 ASP 27 HA -0.02 0.21 0.56 -0.75 4.63 4.63 2d8sA4 ASP 27 HB2 -0.01 0.07 0.01 -0.04 2.71 2.73 2d8sA4 ASP 27 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 2d8sA4 GLU 28 H -0.03 -0.02 0.07 -0.55 8.60 8.07 2d8sA4 GLU 28 HA -0.01 0.24 0.68 -0.75 4.29 4.45 2d8sA4 GLU 28 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.06 2d8sA4 GLU 28 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2d8sA4 GLU 28 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2d8sA4 GLU 28 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2d8sA4 SER 29 H -0.05 -0.10 -0.25 -0.55 8.46 7.51 2d8sA4 SER 29 HA 0.00 0.24 0.93 -0.75 4.49 4.91 2d8sA4 SER 29 HB2 -0.06 0.05 -0.00 -0.04 3.95 3.89 2d8sA4 SER 29 HB3 -0.22 0.01 0.24 -0.04 3.93 3.92 2d8sA4 PRO 30 HA 0.04 -0.01 0.41 -0.51 4.44 4.38 2d8sA4 PRO 30 HB2 0.01 0.02 -0.03 -0.04 2.28 2.23 2d8sA4 PRO 30 HB3 0.00 0.25 0.08 -0.04 2.02 2.31 2d8sA4 PRO 30 HG2 0.02 -0.02 -0.19 -0.04 2.03 1.81 2d8sA4 PRO 30 HG3 0.00 0.16 -0.07 -0.04 2.03 2.09 2d8sA4 PRO 30 HD2 0.01 0.25 -0.45 -0.04 3.68 3.45 2d8sA4 PRO 30 HD3 -0.01 0.06 -1.07 -0.04 3.65 2.59 2d8sA4 LEU 31 H 0.03 0.16 0.07 -0.55 8.37 8.08 2d8sA4 LEU 31 HA 0.06 0.08 0.39 -0.75 4.35 4.13 2d8sA4 LEU 31 HB2 -0.09 0.02 0.13 -0.04 1.64 1.65 2d8sA4 LEU 31 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.52 2d8sA4 LEU 31 HG 0.05 -0.13 0.05 -0.04 1.64 1.57 2d8sA4 LEU 31 HD13 -0.07 0.02 -0.14 -0.04 0.93 0.71 2d8sA4 LEU 31 HD23 -0.00 -0.00 -0.23 -0.04 0.89 0.62 2d8sA4 ILE 32 H 0.04 0.35 0.12 -0.55 8.25 8.22 2d8sA4 ILE 32 HA 0.03 0.20 0.85 -0.75 4.18 4.51 2d8sA4 ILE 32 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 2d8sA4 ILE 32 HG12 0.04 0.03 -0.00 -0.04 1.49 1.51 2d8sA4 ILE 32 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 2d8sA4 ILE 32 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 2d8sA4 ILE 32 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2d8sA4 THR 33 H 0.07 0.14 0.10 -0.55 8.28 8.04 2d8sA4 THR 33 HA 0.10 0.32 0.98 -0.75 4.39 5.03 2d8sA4 THR 33 HB 0.09 0.18 0.02 -0.04 4.32 4.57 2d8sA4 THR 33 HG23 0.25 0.04 -0.04 -0.04 1.22 1.43 2d8sA4 PRO 34 HA 0.07 0.02 0.46 -0.51 4.44 4.48 2d8sA4 PRO 34 HB2 -0.84 0.02 -0.02 -0.04 2.28 1.40 2d8sA4 PRO 34 HB3 -0.46 0.02 0.08 -0.04 2.02 1.62 2d8sA4 PRO 34 HG2 -0.20 -0.03 0.09 -0.04 2.03 1.85 2d8sA4 PRO 34 HG3 -0.40 -0.04 0.04 -0.04 2.03 1.60 2d8sA4 PRO 34 HD2 -0.03 0.33 0.34 -0.04 3.68 4.27 2d8sA4 PRO 34 HD3 -0.09 0.16 0.21 -0.04 3.65 3.89 2d8sA4 CYS 35 H 0.07 0.23 -0.05 -0.55 8.50 8.20 2d8sA4 CYS 35 HA 0.11 0.25 0.58 -0.75 4.58 4.76 2d8sA4 CYS 35 HB2 0.21 -0.21 0.16 -0.04 2.97 3.08 2d8sA4 CYS 35 HB3 0.63 0.19 -0.14 -0.04 2.97 3.60 2d8sA4 HIS 36 H -0.00 0.10 0.10 -0.55 8.41 8.07 2d8sA4 HIS 36 HA -0.11 0.16 0.40 -0.75 4.63 4.33 2d8sA4 HIS 36 HB2 -0.12 0.06 0.04 -0.04 3.26 3.20 2d8sA4 HIS 36 HB3 -0.23 0.03 0.10 -0.04 3.20 3.06 2d8sA4 HIS 36 HD2 -0.09 -0.05 0.10 -0.04 6.97 6.89 2d8sA4 HIS 36 HE1 -0.04 0.04 -0.05 -0.04 7.75 7.66 2d8sA4 CYS 37 H -0.62 -0.07 -0.11 -0.55 8.50 7.15 2d8sA4 CYS 37 HA -0.64 -0.01 0.29 -0.75 4.58 3.47 2d8sA4 CYS 37 HB2 -0.19 -0.00 0.04 -0.04 2.97 2.77 2d8sA4 CYS 37 HB3 -0.23 0.01 -0.03 -0.04 2.97 2.67 2d8sA4 THR 38 H -0.34 0.08 0.08 -0.55 8.28 7.55 2d8sA4 THR 38 HA -1.23 0.17 0.92 -0.75 4.39 3.49 2d8sA4 THR 38 HB -0.30 0.02 0.13 -0.04 4.32 4.12 2d8sA4 THR 38 HG23 -0.16 0.04 -0.01 -0.04 1.22 1.05 2d8sA4 GLY 39 H -0.50 0.12 -0.21 -0.55 8.43 7.29 2d8sA4 GLY 39 HA2 -0.11 0.22 0.72 -0.51 4.01 4.33 2d8sA4 GLY 39 HA3 -0.10 -0.10 0.31 -0.51 4.01 3.62 2d8sA4 SER 40 H 0.01 -0.00 0.04 -0.55 8.46 7.96 2d8sA4 SER 40 HA 0.07 0.32 0.93 -0.75 4.49 5.06 2d8sA4 SER 40 HB2 -0.00 0.03 -0.06 -0.04 3.95 3.88 2d8sA4 SER 40 HB3 -0.03 -0.12 0.13 -0.04 3.93 3.88 2d8sA4 LEU 41 H -0.11 0.09 0.07 -0.55 8.37 7.88 2d8sA4 LEU 41 HA -0.38 0.30 0.79 -0.75 4.35 4.31 2d8sA4 LEU 41 HB2 -0.10 -0.03 0.19 -0.04 1.64 1.66 2d8sA4 LEU 41 HB3 -0.11 0.07 0.17 -0.04 1.64 1.73 2d8sA4 LEU 41 HG 0.01 0.06 0.04 -0.04 1.64 1.72 2d8sA4 LEU 41 HD13 0.02 0.08 -0.06 -0.04 0.93 0.92 2d8sA4 LEU 41 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 2d8sA4 HIS 42 H -1.25 0.32 -0.59 -0.55 8.41 6.34 2d8sA4 HIS 42 HA -0.39 0.09 0.54 -0.75 4.63 4.11 2d8sA4 HIS 42 HB2 -0.30 0.15 0.23 -0.04 3.26 3.30 2d8sA4 HIS 42 HB3 -0.32 -0.20 -0.01 -0.04 3.20 2.63 2d8sA4 HIS 42 HD2 0.02 0.04 -0.03 -0.04 6.97 6.95 2d8sA4 HIS 42 HE1 -0.02 0.22 -0.35 -0.04 7.75 7.56 2d8sA4 PHE 43 H -0.55 0.21 -1.01 -0.55 8.34 6.44 2d8sA4 PHE 43 HA -0.13 0.47 0.89 -0.75 4.62 5.09 2d8sA4 PHE 43 HB2 -0.17 -0.02 -0.05 -0.04 3.15 2.87 2d8sA4 PHE 43 HB3 -0.13 0.02 -0.19 -0.04 3.06 2.72 2d8sA4 PHE 43 HD2 -0.18 0.10 -0.21 -0.04 7.28 6.95 2d8sA4 PHE 43 HE2 -0.24 0.06 -0.05 -0.04 7.38 7.11 2d8sA4 PHE 43 HZ -0.36 0.04 -0.07 -0.04 7.32 6.89 2d8sA4 VAL 44 H -0.10 0.37 0.07 -0.55 8.24 8.03 2d8sA4 VAL 44 HA -0.22 -0.11 0.95 -0.75 4.13 3.99 2d8sA4 VAL 44 HB -0.19 -0.12 0.07 -0.04 2.12 1.84 2d8sA4 VAL 44 HG13 -0.29 0.01 -0.11 -0.04 0.97 0.54 2d8sA4 VAL 44 HG23 -0.20 0.06 -0.16 -0.04 0.95 0.60 2d8sA4 HIS 45 H -0.20 -0.05 0.21 -0.55 8.41 7.83 2d8sA4 HIS 45 HA -0.02 0.42 0.44 -0.75 4.63 4.73 2d8sA4 HIS 45 HB2 -0.03 -0.18 0.27 -0.04 3.26 3.29 2d8sA4 HIS 45 HB3 -0.01 -0.05 0.17 -0.04 3.20 3.26 2d8sA4 HIS 45 HD2 -0.01 0.13 -0.11 -0.04 6.97 6.94 2d8sA4 HIS 45 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2d8sA4 GLN 46 H 0.09 0.36 0.15 -0.55 8.47 8.52 2d8sA4 GLN 46 HA 0.03 0.12 0.33 -0.75 4.36 4.08 2d8sA4 GLN 46 HB2 0.03 0.09 0.17 -0.04 2.15 2.40 2d8sA4 GLN 46 HB3 0.03 -0.06 0.19 -0.04 2.02 2.13 2d8sA4 GLN 46 HG2 0.03 -0.04 -0.14 -0.04 2.40 2.21 2d8sA4 GLN 46 HG3 0.03 0.02 0.05 -0.04 2.39 2.46 2d8sA4 GLN 46 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.88 2d8sA4 GLN 46 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2d8sA4 ALA 47 H 0.06 -0.03 -0.42 -0.55 8.40 7.46 2d8sA4 ALA 47 HA 0.04 0.19 0.61 -0.75 4.34 4.43 2d8sA4 ALA 47 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2d8sA4 CYS 48 H 0.10 0.02 0.02 -0.55 8.50 8.08 2d8sA4 CYS 48 HA 0.06 0.04 0.36 -0.75 4.58 4.29 2d8sA4 CYS 48 HB2 0.04 -0.01 0.22 -0.04 2.97 3.18 2d8sA4 CYS 48 HB3 -0.00 -0.00 0.07 -0.04 2.97 3.00 2d8sA4 LEU 49 H 0.02 0.56 -0.64 -0.55 8.37 7.76 2d8sA4 LEU 49 HA -0.05 -0.05 0.30 -0.75 4.35 3.80 2d8sA4 LEU 49 HB2 -0.10 -0.05 -0.05 -0.04 1.64 1.39 2d8sA4 LEU 49 HB3 0.02 0.26 0.01 -0.04 1.64 1.89 2d8sA4 LEU 49 HG 0.11 0.03 -0.24 -0.04 1.64 1.50 2d8sA4 LEU 49 HD13 -0.50 -0.03 0.02 -0.04 0.93 0.37 2d8sA4 LEU 49 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2d8sA4 GLN 50 H 0.08 0.59 -0.13 -0.55 8.47 8.46 2d8sA4 GLN 50 HA 0.14 0.07 0.43 -0.75 4.36 4.24 2d8sA4 GLN 50 HB2 0.06 -0.04 0.13 -0.04 2.15 2.27 2d8sA4 GLN 50 HB3 0.06 -0.03 0.03 -0.04 2.02 2.05 2d8sA4 GLN 50 HG2 0.07 -0.00 0.07 -0.04 2.40 2.50 2d8sA4 GLN 50 HG3 0.07 0.10 0.22 -0.04 2.39 2.74 2d8sA4 GLN 50 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2d8sA4 GLN 50 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 2d8sA4 GLN 51 H 0.08 0.23 -0.08 -0.55 8.47 8.16 2d8sA4 GLN 51 HA 0.05 0.02 0.33 -0.75 4.36 4.01 2d8sA4 GLN 51 HB2 0.06 -0.06 0.12 -0.04 2.15 2.23 2d8sA4 GLN 51 HB3 0.10 0.06 0.06 -0.04 2.02 2.20 2d8sA4 GLN 51 HG2 0.04 -0.00 0.06 -0.04 2.40 2.46 2d8sA4 GLN 51 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 2d8sA4 GLN 51 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 2d8sA4 GLN 51 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2d8sA4 TRP 52 H 0.27 0.42 -0.37 -0.55 7.97 7.73 2d8sA4 TRP 52 HA 0.01 0.02 0.49 -0.75 4.62 4.39 2d8sA4 TRP 52 HB2 -0.02 -0.08 0.06 -0.04 3.23 3.15 2d8sA4 TRP 52 HB3 -0.01 0.17 0.12 -0.04 3.23 3.47 2d8sA4 TRP 52 HD1 -0.00 -0.01 -0.00 -0.04 7.22 7.16 2d8sA4 TRP 52 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.14 2d8sA4 TRP 52 HE3 0.13 0.12 -0.16 -0.04 7.59 7.64 2d8sA4 TRP 52 HZ2 0.09 -0.06 -0.05 -0.04 7.44 7.37 2d8sA4 TRP 52 HZ3 0.38 0.28 -0.17 -0.04 7.13 7.58 2d8sA4 TRP 52 HH2 0.17 0.05 -0.15 -0.04 7.19 7.21 2d8sA4 ILE 53 H 0.41 0.52 0.03 -0.55 8.25 8.65 2d8sA4 ILE 53 HA 0.07 0.24 0.37 -0.75 4.18 4.11 2d8sA4 ILE 53 HB 0.19 0.05 0.23 -0.04 1.89 2.31 2d8sA4 ILE 53 HG12 0.55 0.24 0.18 -0.04 1.49 2.42 2d8sA4 ILE 53 HG13 0.61 0.06 0.10 -0.04 1.21 1.95 2d8sA4 ILE 53 HG23 0.09 -0.06 -0.32 -0.04 0.93 0.60 2d8sA4 ILE 53 HD13 0.27 -0.06 -0.06 -0.04 0.88 0.98 2d8sA4 LYS 54 H 0.01 0.56 -0.30 -0.55 8.42 8.14 2d8sA4 LYS 54 HA -0.06 0.04 0.49 -0.75 4.32 4.03 2d8sA4 LYS 54 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 2d8sA4 LYS 54 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.69 2d8sA4 LYS 54 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 2d8sA4 LYS 54 HG3 0.03 0.14 -0.07 -0.04 1.46 1.51 2d8sA4 LYS 54 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 2d8sA4 LYS 54 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2d8sA4 LYS 54 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 2d8sA4 LYS 54 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.88 2d8sA4 SER 55 H -0.12 0.40 -0.11 -0.55 8.46 8.08 2d8sA4 SER 55 HA -0.11 -0.03 0.39 -0.75 4.49 4.00 2d8sA4 SER 55 HB2 -0.33 0.15 0.30 -0.04 3.95 4.02 2d8sA4 SER 55 HB3 -0.19 -0.06 0.03 -0.04 3.93 3.67 2d8sA4 SER 56 H -0.57 0.48 -0.21 -0.55 8.46 7.61 2d8sA4 SER 56 HA -0.21 0.17 0.81 -0.75 4.49 4.51 2d8sA4 SER 56 HB2 -0.53 -0.06 -0.01 -0.04 3.95 3.31 2d8sA4 SER 56 HB3 -0.63 0.01 0.03 -0.04 3.93 3.31 2d8sA4 ASP 57 H -0.20 0.42 -0.62 -0.55 8.40 7.45 2d8sA4 ASP 57 HA -0.10 0.02 0.38 -0.75 4.63 4.18 2d8sA4 ASP 57 HB2 -0.08 0.02 -0.14 -0.04 2.71 2.46 2d8sA4 ASP 57 HB3 -0.06 -0.09 0.19 -0.04 2.70 2.70 2d8sA4 THR 58 H -0.25 0.54 -0.22 -0.55 8.28 7.80 2d8sA4 THR 58 HA -0.04 0.05 0.93 -0.75 4.39 4.57 2d8sA4 THR 58 HB -0.37 -0.09 -0.01 -0.04 4.32 3.80 2d8sA4 THR 58 HG23 0.17 -0.08 -0.18 -0.04 1.22 1.09 2d8sA4 ARG 59 H 0.01 0.13 0.07 -0.55 8.46 8.13 2d8sA4 ARG 59 HA 0.16 0.10 0.50 -0.75 4.34 4.35 2d8sA4 ARG 59 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.88 2d8sA4 ARG 59 HB3 0.02 0.01 0.00 -0.04 1.80 1.80 2d8sA4 ARG 59 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 2d8sA4 ARG 59 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 2d8sA4 ARG 59 HD2 0.03 0.01 -0.05 -0.04 3.22 3.16 2d8sA4 ARG 59 HD3 0.07 0.01 -0.09 -0.04 3.22 3.17 2d8sA4 CYS 60 H -0.04 0.03 -0.03 -0.55 8.50 7.90 2d8sA4 CYS 60 HA -0.55 0.11 0.40 -0.75 4.58 3.78 2d8sA4 CYS 60 HB2 -0.09 0.09 -0.17 -0.04 2.97 2.75 2d8sA4 CYS 60 HB3 -0.20 -0.13 -0.85 -0.04 2.97 1.75 2d8sA4 CYS 61 H -0.48 0.25 -0.09 -0.55 8.50 7.62 2d8sA4 CYS 61 HA 0.05 0.18 0.31 -0.75 4.58 4.36 2d8sA4 CYS 61 HB2 -0.00 0.25 0.14 -0.04 2.97 3.31 2d8sA4 CYS 61 HB3 0.05 -0.31 0.04 -0.04 2.97 2.71 2d8sA4 GLU 62 H 0.19 0.07 0.16 -0.55 8.60 8.47 2d8sA4 GLU 62 HA 0.16 0.31 0.70 -0.75 4.29 4.71 2d8sA4 GLU 62 HB2 0.40 0.10 0.04 -0.04 2.09 2.59 2d8sA4 GLU 62 HB3 0.21 -0.08 0.08 -0.04 1.99 2.15 2d8sA4 GLU 62 HG2 0.12 -0.03 -0.13 -0.04 2.34 2.25 2d8sA4 GLU 62 HG3 0.13 0.06 0.10 -0.04 2.34 2.58 2d8sA4 LEU 63 H 0.10 -0.16 0.04 -0.55 8.37 7.80 2d8sA4 LEU 63 HA 0.06 0.34 0.89 -0.75 4.35 4.89 2d8sA4 LEU 63 HB2 0.05 -0.16 0.14 -0.04 1.64 1.63 2d8sA4 LEU 63 HB3 0.04 0.09 0.01 -0.04 1.64 1.74 2d8sA4 LEU 63 HG 0.06 -0.10 -0.11 -0.04 1.64 1.45 2d8sA4 LEU 63 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2d8sA4 LEU 63 HD23 0.04 0.04 -0.07 -0.04 0.89 0.87 2d8sA4 CYS 64 H 0.10 -0.03 0.10 -0.55 8.50 8.13 2d8sA4 CYS 64 HA 0.10 0.26 0.53 -0.75 4.58 4.72 2d8sA4 CYS 64 HB2 0.19 0.10 0.11 -0.04 2.97 3.34 2d8sA4 CYS 64 HB3 0.42 -0.00 0.09 -0.04 2.97 3.44 2d8sA4 LYS 65 H 0.06 -0.12 -0.68 -0.55 8.42 7.13 2d8sA4 LYS 65 HA -0.01 0.38 0.04 -0.75 4.32 3.97 2d8sA4 LYS 65 HB2 0.02 0.11 -0.38 -0.04 1.87 1.58 2d8sA4 LYS 65 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 2d8sA4 LYS 65 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2d8sA4 LYS 65 HG3 0.02 0.15 -0.15 -0.04 1.46 1.44 2d8sA4 LYS 65 HD2 0.05 -0.19 -0.77 -0.04 1.69 0.73 2d8sA4 LYS 65 HD3 0.04 0.03 -0.44 -0.04 1.68 1.27 2d8sA4 LYS 65 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2d8sA4 LYS 65 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 2d8sA4 TYR 66 H 0.06 -0.13 -0.35 -0.55 8.29 7.32 2d8sA4 TYR 66 HA -0.07 0.22 0.77 -0.75 4.56 4.73 2d8sA4 TYR 66 HB2 0.02 0.06 -0.01 -0.04 3.06 3.10 2d8sA4 TYR 66 HB3 0.03 -0.17 0.08 -0.04 2.98 2.88 2d8sA4 TYR 66 HD2 0.06 -0.02 -0.03 -0.04 7.15 7.12 2d8sA4 TYR 66 HE2 0.06 0.06 0.02 -0.04 6.85 6.95 2d8sA4 GLU 67 H -0.49 0.18 0.16 -0.55 8.60 7.90 2d8sA4 GLU 67 HA -0.34 -0.04 0.30 -0.75 4.29 3.46 2d8sA4 GLU 67 HB2 -0.27 -0.03 0.15 -0.04 2.09 1.90 2d8sA4 GLU 67 HB3 -0.35 0.03 0.08 -0.04 1.99 1.71 2d8sA4 GLU 67 HG2 -0.10 0.18 -0.08 -0.04 2.34 2.30 2d8sA4 GLU 67 HG3 -0.13 -0.08 -0.06 -0.04 2.34 2.03 2d8sA4 PHE 68 H -0.25 0.26 0.19 -0.55 8.34 7.98 2d8sA4 PHE 68 HA 0.06 0.26 0.56 -0.75 4.62 4.75 2d8sA4 PHE 68 HB2 0.07 0.10 0.08 -0.04 3.15 3.36 2d8sA4 PHE 68 HB3 0.05 -0.08 0.13 -0.04 3.06 3.11 2d8sA4 PHE 68 HD2 0.16 0.25 -0.09 -0.04 7.28 7.56 2d8sA4 PHE 68 HE2 -0.11 -0.05 -0.21 -0.04 7.38 6.97 2d8sA4 PHE 68 HZ -0.22 -0.22 -0.05 -0.04 7.32 6.79 2d8sA4 ILE 69 H 0.23 0.10 0.19 -0.55 8.25 8.21 2d8sA4 ILE 69 HA 0.08 0.08 0.53 -0.75 4.18 4.12 2d8sA4 ILE 69 HB 0.09 -0.04 0.12 -0.04 1.89 2.01 2d8sA4 ILE 69 HG12 0.17 0.06 0.11 -0.04 1.49 1.80 2d8sA4 ILE 69 HG13 0.10 -0.00 0.03 -0.04 1.21 1.30 2d8sA4 ILE 69 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.84 2d8sA4 ILE 69 HD13 0.11 0.01 -0.01 -0.04 0.88 0.94 2d8sA4 MET 70 H 0.05 0.23 0.15 -0.55 8.47 8.35 2d8sA4 MET 70 HA 0.06 0.06 0.63 -0.75 4.52 4.51 2d8sA4 MET 70 HB2 0.09 0.08 -0.30 -0.04 2.15 1.98 2d8sA4 MET 70 HB3 0.05 -0.00 -0.08 -0.04 2.03 1.96 2d8sA4 MET 70 HG2 0.04 0.16 -0.34 -0.04 2.63 2.45 2d8sA4 MET 70 HG3 0.06 -0.06 0.00 -0.04 2.56 2.52 2d8sA4 MET 70 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 2d8sA4 GLU 71 H 0.04 0.13 0.07 -0.55 8.60 8.29 2d8sA4 GLU 71 HA 0.02 0.00 0.52 -0.75 4.29 4.08 2d8sA4 GLU 71 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 2d8sA4 GLU 71 HB3 0.02 0.18 0.05 -0.04 1.99 2.20 2d8sA4 GLU 71 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 2d8sA4 GLU 71 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2d8sA4 THR 72 H 0.02 0.10 0.21 -0.55 8.28 8.06 2d8sA4 THR 72 HA 0.01 0.06 0.33 -0.75 4.39 4.04 2d8sA4 THR 72 HB 0.01 0.01 0.01 -0.04 4.32 4.31 2d8sA4 THR 72 HG23 0.01 0.01 0.10 -0.04 1.22 1.30 2d8sA4 LYS 73 H 0.01 0.03 -0.24 -0.55 8.42 7.67 2d8sA4 LYS 73 HA 0.01 0.20 0.89 -0.75 4.32 4.67 2d8sA4 LYS 73 HB2 0.01 -0.05 -0.05 -0.04 1.87 1.74 2d8sA4 LYS 73 HB3 0.01 0.06 -0.09 -0.04 1.79 1.73 2d8sA4 LYS 73 HG2 0.01 0.02 -0.26 -0.04 1.46 1.19 2d8sA4 LYS 73 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 2d8sA4 LYS 73 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 2d8sA4 LYS 73 HD3 0.01 0.07 0.11 -0.04 1.68 1.83 2d8sA4 LYS 73 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2d8sA4 LYS 73 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2d8sA4 LEU 74 H 0.01 0.07 0.10 -0.55 8.37 8.00 2d8sA4 LEU 74 HA 0.01 0.21 0.88 -0.75 4.35 4.70 2d8sA4 LEU 74 HB2 0.01 0.06 -0.02 -0.04 1.64 1.66 2d8sA4 LEU 74 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 2d8sA4 LEU 74 HG 0.01 -0.02 -0.13 -0.04 1.64 1.47 2d8sA4 LEU 74 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 2d8sA4 LEU 74 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2d8sA4 SER 75 H 0.01 0.03 0.13 -0.55 8.46 8.08 2d8sA4 SER 75 HA 0.01 0.01 0.48 -0.75 4.49 4.23 2d8sA4 SER 75 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2d8sA4 SER 75 HB3 0.00 0.11 0.00 -0.04 3.93 4.00 2d8sA4 GLY 76 H 0.00 0.06 0.20 -0.55 8.43 8.15 2d8sA4 GLY 76 HA2 0.00 0.13 0.35 -0.51 4.01 3.99 2d8sA4 GLY 76 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 2d8sA4 PRO 77 HA 0.00 0.16 0.38 -0.51 4.44 4.47 2d8sA4 PRO 77 HB2 0.00 0.04 0.04 -0.04 2.28 2.33 2d8sA4 PRO 77 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2d8sA4 PRO 77 HG2 0.00 0.03 -0.04 -0.04 2.03 1.98 2d8sA4 PRO 77 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 2d8sA4 PRO 77 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2d8sA4 PRO 77 HD3 0.01 0.17 0.13 -0.04 3.65 3.91 2d8sA4 SER 78 H 0.00 -0.07 -0.99 -0.55 8.46 6.85 2d8sA4 SER 78 HA 0.00 -0.01 0.27 -0.75 4.49 3.99 2d8sA4 SER 78 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 2d8sA4 SER 78 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.88 2d8sA4 SER 79 H 0.00 0.06 -0.22 -0.55 8.46 7.76 2d8sA4 SER 79 HA 0.00 0.15 0.82 -0.75 4.49 4.71 2d8sA4 SER 79 HB2 0.00 -0.02 0.09 -0.04 3.95 3.99 2d8sA4 SER 79 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2d8sA4 GLY 80 H 0.00 0.09 0.05 -0.55 8.43 8.02 2d8sA4 GLY 80 HA2 0.00 0.28 0.73 -0.51 4.01 4.52 2d8sA4 GLY 80 HA3 0.00 0.05 0.15 -0.51 4.01 3.71