============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 22 0.840 -0.667 -3.463 -2.355 -99.200 -91.000 TRP 27 1.040 -5.151 -0.629 -0.679 -99.200 -91.000 TRP6 27 1.020 -4.372 -0.587 1.548 -99.200 -91.000 HIS 28 0.900 -10.670 5.820 1.602 -99.200 -91.000 PHE 32 1.000 -1.178 1.943 -2.420 -99.200 -91.000 PHE 46 1.000 3.315 1.776 -4.411 -99.200 -91.000 PHE 52 1.000 3.413 -5.583 6.150 -99.200 -91.000 TYR 54 0.840 7.939 -1.322 4.046 -99.200 -91.000 PHE 59 1.000 14.677 -0.840 -1.641 -99.200 -91.000 TYR 63 0.840 13.665 -4.039 4.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8zA16 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 2d8zA16 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.61 2d8zA16 SER 2 H -0.01 0.11 0.04 -0.55 8.46 8.06 2d8zA16 SER 2 HA -0.01 0.06 0.62 -0.75 4.49 4.41 2d8zA16 SER 2 HB2 -0.01 0.08 -0.08 -0.04 3.95 3.90 2d8zA16 SER 2 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2d8zA16 SER 3 H -0.00 0.16 0.19 -0.55 8.46 8.26 2d8zA16 SER 3 HA -0.00 0.12 0.52 -0.75 4.49 4.38 2d8zA16 SER 3 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2d8zA16 SER 3 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2d8zA16 GLY 4 H -0.00 0.08 0.05 -0.55 8.43 8.01 2d8zA16 GLY 4 HA2 -0.00 0.18 0.91 -0.51 4.01 4.59 2d8zA16 GLY 4 HA3 -0.00 0.01 0.20 -0.51 4.01 3.71 2d8zA16 SER 5 H -0.01 0.10 0.08 -0.55 8.46 8.09 2d8zA16 SER 5 HA -0.02 0.23 0.80 -0.75 4.49 4.74 2d8zA16 SER 5 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.92 2d8zA16 SER 5 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.94 2d8zA16 SER 6 H -0.02 0.05 0.10 -0.55 8.46 8.04 2d8zA16 SER 6 HA -0.05 0.09 0.42 -0.75 4.49 4.20 2d8zA16 SER 6 HB2 -0.02 0.00 0.19 -0.04 3.95 4.09 2d8zA16 SER 6 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 2d8zA16 GLY 7 H -0.08 0.29 0.28 -0.55 8.43 8.37 2d8zA16 GLY 7 HA2 -0.10 -0.06 0.95 -0.51 4.01 4.29 2d8zA16 GLY 7 HA3 -0.09 0.09 0.09 -0.51 4.01 3.60 2d8zA16 CYS 8 H -0.32 0.31 0.13 -0.55 8.50 8.08 2d8zA16 CYS 8 HA -0.47 -0.02 0.07 -0.75 4.58 3.42 2d8zA16 CYS 8 HB2 -1.42 -0.02 0.04 -0.04 2.97 1.53 2d8zA16 CYS 8 HB3 -0.57 0.06 0.11 -0.04 2.97 2.54 2d8zA16 VAL 9 H -0.80 0.27 0.20 -0.55 8.24 7.36 2d8zA16 VAL 9 HA -0.31 0.25 0.77 -0.75 4.13 4.08 2d8zA16 VAL 9 HB -0.34 0.02 0.08 -0.04 2.12 1.84 2d8zA16 VAL 9 HG13 -0.26 0.03 0.06 -0.04 0.97 0.75 2d8zA16 VAL 9 HG23 -1.33 -0.06 0.06 -0.04 0.95 -0.43 2d8zA16 GLN 10 H -0.88 -0.08 0.08 -0.55 8.47 7.05 2d8zA16 GLN 10 HA -0.28 0.17 0.42 -0.75 4.36 3.92 2d8zA16 GLN 10 HB2 -0.33 0.01 0.13 -0.04 2.15 1.92 2d8zA16 GLN 10 HB3 -0.07 -0.24 0.18 -0.04 2.02 1.85 2d8zA16 GLN 10 HG2 0.27 0.02 0.05 -0.04 2.40 2.70 2d8zA16 GLN 10 HG3 0.08 0.06 -0.17 -0.04 2.39 2.32 2d8zA16 GLN 10 HE21 0.40 0.13 0.06 -0.04 6.97 7.51 2d8zA16 GLN 10 HE22 0.34 -0.01 0.02 -0.04 7.69 8.00 2d8zA16 CYS 11 H -0.10 -0.07 -0.04 -0.55 8.50 7.74 2d8zA16 CYS 11 HA -0.02 0.24 0.62 -0.75 4.58 4.67 2d8zA16 CYS 11 HB2 0.03 0.09 0.01 -0.04 2.97 3.05 2d8zA16 CYS 11 HB3 0.05 -0.01 0.02 -0.04 2.97 2.98 2d8zA16 LYS 12 H -0.16 -0.19 -0.63 -0.55 8.42 6.88 2d8zA16 LYS 12 HA -0.13 0.36 0.24 -0.75 4.32 4.03 2d8zA16 LYS 12 HB2 -0.04 0.17 0.33 -0.04 1.87 2.29 2d8zA16 LYS 12 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.77 2d8zA16 LYS 12 HG2 -0.07 -0.04 -0.89 -0.04 1.46 0.43 2d8zA16 LYS 12 HG3 -0.05 -0.06 -0.13 -0.04 1.46 1.19 2d8zA16 LYS 12 HD2 -0.16 -0.08 -0.07 -0.04 1.69 1.35 2d8zA16 LYS 12 HD3 -0.10 0.10 -0.02 -0.04 1.68 1.62 2d8zA16 LYS 12 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 2d8zA16 LYS 12 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.87 2d8zA16 LYS 13 H -0.09 -0.10 -0.07 -0.55 8.42 7.61 2d8zA16 LYS 13 HA 0.01 0.29 0.86 -0.75 4.32 4.73 2d8zA16 LYS 13 HB2 0.20 -0.19 -0.07 -0.04 1.87 1.76 2d8zA16 LYS 13 HB3 0.15 0.11 0.01 -0.04 1.79 2.01 2d8zA16 LYS 13 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.31 2d8zA16 LYS 13 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 2d8zA16 LYS 13 HD2 0.00 0.30 -0.26 -0.04 1.69 1.69 2d8zA16 LYS 13 HD3 0.01 -0.17 -1.03 -0.04 1.68 0.46 2d8zA16 LYS 13 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 2d8zA16 LYS 13 HE3 -0.00 0.10 -0.06 -0.04 2.99 2.98 2d8zA16 PRO 14 HA -0.01 0.09 0.37 -0.51 4.44 4.39 2d8zA16 PRO 14 HB2 0.02 0.01 -0.13 -0.04 2.28 2.14 2d8zA16 PRO 14 HB3 0.00 0.09 0.01 -0.04 2.02 2.09 2d8zA16 PRO 14 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2d8zA16 PRO 14 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2d8zA16 PRO 14 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2d8zA16 PRO 14 HD3 0.01 0.23 0.16 -0.04 3.65 4.00 2d8zA16 ILE 15 H 0.01 0.37 0.14 -0.55 8.25 8.23 2d8zA16 ILE 15 HA 0.22 0.12 0.92 -0.75 4.18 4.68 2d8zA16 ILE 15 HB 0.01 0.15 0.09 -0.04 1.89 2.10 2d8zA16 ILE 15 HG12 -0.37 -0.01 -0.19 -0.04 1.49 0.88 2d8zA16 ILE 15 HG13 -0.14 -0.08 -0.02 -0.04 1.21 0.93 2d8zA16 ILE 15 HG23 0.13 -0.03 -0.24 -0.04 0.93 0.75 2d8zA16 ILE 15 HD13 -0.19 -0.01 -0.28 -0.04 0.88 0.35 2d8zA16 THR 16 H 0.06 0.14 0.05 -0.55 8.28 7.98 2d8zA16 THR 16 HA 0.02 0.21 0.81 -0.75 4.39 4.68 2d8zA16 THR 16 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 2d8zA16 THR 16 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2d8zA16 THR 17 H 0.02 0.12 0.15 -0.55 8.28 8.03 2d8zA16 THR 17 HA 0.02 0.20 0.92 -0.75 4.39 4.78 2d8zA16 THR 17 HB 0.01 -0.00 0.07 -0.04 4.32 4.36 2d8zA16 THR 17 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2d8zA16 GLY 18 H 0.03 0.16 0.11 -0.55 8.43 8.18 2d8zA16 GLY 18 HA2 0.04 0.05 0.41 -0.51 4.01 4.01 2d8zA16 GLY 18 HA3 0.04 0.08 0.50 -0.51 4.01 4.11 2d8zA16 GLY 19 H 0.05 0.21 0.14 -0.55 8.43 8.28 2d8zA16 GLY 19 HA2 0.11 0.01 0.84 -0.51 4.01 4.47 2d8zA16 GLY 19 HA3 0.07 0.05 0.20 -0.51 4.01 3.83 2d8zA16 VAL 20 H 0.06 0.63 0.34 -0.55 8.24 8.72 2d8zA16 VAL 20 HA 0.01 0.17 0.72 -0.75 4.13 4.28 2d8zA16 VAL 20 HB -0.05 0.01 0.15 -0.04 2.12 2.19 2d8zA16 VAL 20 HG13 0.08 0.07 -0.34 -0.04 0.97 0.74 2d8zA16 VAL 20 HG23 -0.24 0.05 -0.27 -0.04 0.95 0.45 2d8zA16 THR 21 H -0.07 0.24 0.19 -0.55 8.28 8.09 2d8zA16 THR 21 HA 0.11 0.29 0.92 -0.75 4.39 4.95 2d8zA16 THR 21 HB 0.01 -0.03 -0.10 -0.04 4.32 4.17 2d8zA16 THR 21 HG23 0.04 -0.06 -0.26 -0.04 1.22 0.90 2d8zA16 TYR 22 H 0.24 0.76 0.17 -0.55 8.29 8.91 2d8zA16 TYR 22 HA -0.04 0.02 0.59 -0.75 4.56 4.37 2d8zA16 TYR 22 HB2 -0.67 0.09 -0.07 -0.04 3.06 2.37 2d8zA16 TYR 22 HB3 -0.83 0.01 -0.12 -0.04 2.98 1.99 2d8zA16 TYR 22 HD2 0.25 0.01 -0.07 -0.04 7.15 7.30 2d8zA16 TYR 22 HE2 0.10 -0.00 -0.09 -0.04 6.85 6.82 2d8zA16 ARG 23 H -0.27 0.15 0.10 -0.55 8.46 7.89 2d8zA16 ARG 23 HA -0.23 0.04 0.33 -0.75 4.34 3.73 2d8zA16 ARG 23 HB2 -0.46 0.17 -0.34 -0.04 1.90 1.24 2d8zA16 ARG 23 HB3 -0.11 0.04 0.26 -0.04 1.80 1.95 2d8zA16 ARG 23 HG2 -0.32 0.06 -0.01 -0.04 1.67 1.36 2d8zA16 ARG 23 HG3 -0.25 0.01 0.04 -0.04 1.67 1.43 2d8zA16 ARG 23 HD2 -0.58 -0.05 0.03 -0.04 3.22 2.58 2d8zA16 ARG 23 HD3 -2.60 -0.05 -0.18 -0.04 3.22 0.35 2d8zA16 GLU 24 H -0.04 0.01 -0.09 -0.55 8.60 7.93 2d8zA16 GLU 24 HA -0.00 -0.02 0.23 -0.75 4.29 3.74 2d8zA16 GLU 24 HB2 -0.01 0.28 0.01 -0.04 2.09 2.32 2d8zA16 GLU 24 HB3 -0.01 -0.00 0.19 -0.04 1.99 2.13 2d8zA16 GLU 24 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2d8zA16 GLU 24 HG3 -0.04 -0.08 -0.25 -0.04 2.34 1.94 2d8zA16 GLN 25 H 0.10 -0.09 -0.49 -0.55 8.47 7.44 2d8zA16 GLN 25 HA 0.01 0.19 0.73 -0.75 4.36 4.54 2d8zA16 GLN 25 HB2 0.37 0.18 -0.01 -0.04 2.15 2.65 2d8zA16 GLN 25 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2d8zA16 GLN 25 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 2d8zA16 GLN 25 HG3 0.06 0.14 -0.63 -0.04 2.39 1.92 2d8zA16 GLN 25 HE21 0.01 0.00 0.02 -0.04 6.97 6.95 2d8zA16 GLN 25 HE22 0.07 -0.04 0.00 -0.04 7.69 7.68 2d8zA16 PRO 26 HA 0.00 0.18 0.53 -0.51 4.44 4.65 2d8zA16 PRO 26 HB2 -0.19 -0.08 -0.39 -0.04 2.28 1.58 2d8zA16 PRO 26 HB3 -0.08 0.02 -0.09 -0.04 2.02 1.83 2d8zA16 PRO 26 HG2 -0.25 0.13 -0.06 -0.04 2.03 1.81 2d8zA16 PRO 26 HG3 -0.12 -0.01 -0.06 -0.04 2.03 1.80 2d8zA16 PRO 26 HD2 -0.13 0.15 0.21 -0.04 3.68 3.88 2d8zA16 PRO 26 HD3 -0.06 0.14 0.10 -0.04 3.65 3.79 2d8zA16 TRP 27 H 0.03 0.70 0.29 -0.55 7.97 8.45 2d8zA16 TRP 27 HA -0.13 -0.10 0.71 -0.75 4.62 4.34 2d8zA16 TRP 27 HB2 -0.43 0.00 -0.31 -0.04 3.23 2.45 2d8zA16 TRP 27 HB3 -0.12 -0.02 -0.12 -0.04 3.23 2.93 2d8zA16 TRP 27 HD1 -0.12 0.13 -0.41 -0.04 7.22 6.78 2d8zA16 TRP 27 HE1 0.21 0.17 -0.07 -0.04 10.20 10.47 2d8zA16 TRP 27 HE3 0.09 -0.14 -0.22 -0.04 7.59 7.29 2d8zA16 TRP 27 HZ2 0.09 0.07 -0.05 -0.04 7.44 7.50 2d8zA16 TRP 27 HZ3 0.03 0.09 -0.03 -0.04 7.13 7.18 2d8zA16 TRP 27 HH2 0.03 0.05 -0.03 -0.04 7.19 7.20 2d8zA16 HIS 28 H 0.09 0.07 0.18 -0.55 8.41 8.20 2d8zA16 HIS 28 HA 0.07 0.24 0.64 -0.75 4.63 4.82 2d8zA16 HIS 28 HB2 0.08 -0.04 0.23 -0.04 3.26 3.49 2d8zA16 HIS 28 HB3 0.06 -0.04 0.12 -0.04 3.20 3.30 2d8zA16 HIS 28 HD2 0.01 0.08 0.06 -0.04 6.97 7.08 2d8zA16 HIS 28 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.58 2d8zA16 LYS 29 H 0.18 0.48 0.25 -0.55 8.42 8.77 2d8zA16 LYS 29 HA 0.14 0.08 0.27 -0.75 4.32 4.07 2d8zA16 LYS 29 HB2 0.08 0.16 -0.06 -0.04 1.87 2.01 2d8zA16 LYS 29 HB3 0.06 0.04 -0.03 -0.04 1.79 1.82 2d8zA16 LYS 29 HG2 0.06 -0.03 0.03 -0.04 1.46 1.48 2d8zA16 LYS 29 HG3 0.08 0.01 -0.04 -0.04 1.46 1.46 2d8zA16 LYS 29 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 2d8zA16 LYS 29 HD3 0.04 0.02 -0.04 -0.04 1.68 1.67 2d8zA16 LYS 29 HE2 0.06 -0.00 -0.19 -0.04 2.99 2.82 2d8zA16 LYS 29 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 2d8zA16 GLU 30 H 0.16 -0.14 -0.76 -0.55 8.60 7.31 2d8zA16 GLU 30 HA 0.05 0.23 0.82 -0.75 4.29 4.63 2d8zA16 GLU 30 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 2d8zA16 GLU 30 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 2d8zA16 GLU 30 HG2 0.02 0.06 -0.28 -0.04 2.34 2.11 2d8zA16 GLU 30 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2d8zA16 CYS 31 H 0.24 -0.05 -0.12 -0.55 8.50 8.02 2d8zA16 CYS 31 HA 0.17 0.24 0.67 -0.75 4.58 4.91 2d8zA16 CYS 31 HB2 0.35 -0.19 0.22 -0.04 2.97 3.31 2d8zA16 CYS 31 HB3 0.34 0.05 0.10 -0.04 2.97 3.41 2d8zA16 PHE 32 H 0.34 0.54 -0.08 -0.55 8.34 8.59 2d8zA16 PHE 32 HA -0.28 0.15 0.40 -0.75 4.62 4.14 2d8zA16 PHE 32 HB2 0.09 -0.04 -0.11 -0.04 3.15 3.05 2d8zA16 PHE 32 HB3 -0.11 -0.05 -0.01 -0.04 3.06 2.84 2d8zA16 PHE 32 HD2 -0.84 -0.00 -0.12 -0.04 7.28 6.29 2d8zA16 PHE 32 HE2 -1.02 0.04 -0.10 -0.04 7.38 6.25 2d8zA16 PHE 32 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 2d8zA16 VAL 33 H -0.05 0.64 -0.76 -0.55 8.24 7.51 2d8zA16 VAL 33 HA -0.24 -0.04 0.63 -0.75 4.13 3.72 2d8zA16 VAL 33 HB -0.09 -0.30 -0.89 -0.04 2.12 0.80 2d8zA16 VAL 33 HG13 -0.02 0.01 -0.44 -0.04 0.97 0.48 2d8zA16 VAL 33 HG23 -0.03 0.12 -0.14 -0.04 0.95 0.86 2d8zA16 CYS 34 H -0.16 0.26 0.16 -0.55 8.50 8.21 2d8zA16 CYS 34 HA -0.28 0.15 0.34 -0.75 4.58 4.03 2d8zA16 CYS 34 HB2 -0.09 0.21 0.23 -0.04 2.97 3.27 2d8zA16 CYS 34 HB3 -0.06 -0.31 0.21 -0.04 2.97 2.77 2d8zA16 THR 35 H -0.26 0.20 0.32 -0.55 8.28 8.00 2d8zA16 THR 35 HA -0.13 0.29 0.85 -0.75 4.39 4.65 2d8zA16 THR 35 HB -0.69 0.02 0.13 -0.04 4.32 3.74 2d8zA16 THR 35 HG23 -0.19 0.01 0.12 -0.04 1.22 1.12 2d8zA16 ALA 36 H 0.00 -0.27 0.08 -0.55 8.40 7.66 2d8zA16 ALA 36 HA 0.03 0.35 0.94 -0.75 4.34 4.90 2d8zA16 ALA 36 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 2d8zA16 CYS 37 H -0.00 -0.30 0.10 -0.55 8.50 7.76 2d8zA16 CYS 37 HA -0.01 0.36 0.86 -0.75 4.58 5.03 2d8zA16 CYS 37 HB2 -0.01 0.11 0.04 -0.04 2.97 3.07 2d8zA16 CYS 37 HB3 0.00 0.06 -0.06 -0.04 2.97 2.93 2d8zA16 ARG 38 H -0.04 -0.26 -0.20 -0.55 8.46 7.41 2d8zA16 ARG 38 HA -0.06 0.37 0.21 -0.75 4.34 4.09 2d8zA16 ARG 38 HB2 -0.02 0.22 0.08 -0.04 1.90 2.14 2d8zA16 ARG 38 HB3 -0.02 0.01 0.11 -0.04 1.80 1.87 2d8zA16 ARG 38 HG2 -0.02 -0.15 -0.59 -0.04 1.67 0.86 2d8zA16 ARG 38 HG3 -0.01 0.04 -0.20 -0.04 1.67 1.45 2d8zA16 ARG 38 HD2 -0.04 0.25 -0.02 -0.04 3.22 3.37 2d8zA16 ARG 38 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.06 2d8zA16 LYS 39 H -0.07 -0.15 -0.01 -0.55 8.42 7.64 2d8zA16 LYS 39 HA -0.03 0.28 0.74 -0.75 4.32 4.56 2d8zA16 LYS 39 HB2 -0.04 -0.19 0.05 -0.04 1.87 1.65 2d8zA16 LYS 39 HB3 -0.03 0.12 -0.16 -0.04 1.79 1.68 2d8zA16 LYS 39 HG2 -0.01 0.11 -0.04 -0.04 1.46 1.47 2d8zA16 LYS 39 HG3 -0.01 0.01 -0.18 -0.04 1.46 1.24 2d8zA16 LYS 39 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2d8zA16 LYS 39 HD3 -0.00 0.08 -0.04 -0.04 1.68 1.68 2d8zA16 LYS 39 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.94 2d8zA16 LYS 39 HE3 0.00 -0.16 -0.03 -0.04 2.99 2.77 2d8zA16 GLN 40 H -0.03 0.23 0.10 -0.55 8.47 8.23 2d8zA16 GLN 40 HA -0.06 0.05 0.22 -0.75 4.36 3.82 2d8zA16 GLN 40 HB2 -0.01 -0.00 0.18 -0.04 2.15 2.29 2d8zA16 GLN 40 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2d8zA16 GLN 40 HG2 0.01 0.06 0.08 -0.04 2.40 2.51 2d8zA16 GLN 40 HG3 -0.01 -0.01 0.14 -0.04 2.39 2.48 2d8zA16 GLN 40 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 2d8zA16 GLN 40 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2d8zA16 LEU 41 H -0.23 0.36 0.32 -0.55 8.37 8.27 2d8zA16 LEU 41 HA -0.10 0.04 0.25 -0.75 4.35 3.79 2d8zA16 LEU 41 HB2 -0.92 0.20 -0.03 -0.04 1.64 0.85 2d8zA16 LEU 41 HB3 -0.50 -0.06 -0.11 -0.04 1.64 0.93 2d8zA16 LEU 41 HG -0.40 0.12 0.05 -0.04 1.64 1.37 2d8zA16 LEU 41 HD13 -0.94 -0.02 -0.38 -0.04 0.93 -0.45 2d8zA16 LEU 41 HD23 -0.11 -0.07 -0.10 -0.04 0.89 0.56 2d8zA16 SER 42 H -0.03 0.03 -0.47 -0.55 8.46 7.45 2d8zA16 SER 42 HA 0.14 0.07 0.35 -0.75 4.49 4.30 2d8zA16 SER 42 HB2 0.08 0.01 -0.06 -0.04 3.95 3.95 2d8zA16 SER 42 HB3 0.13 -0.05 0.02 -0.04 3.93 3.99 2d8zA16 GLY 43 H 0.03 0.12 -0.23 -0.55 8.43 7.81 2d8zA16 GLY 43 HA2 0.05 0.13 0.59 -0.51 4.01 4.27 2d8zA16 GLY 43 HA3 0.03 -0.03 0.34 -0.51 4.01 3.85 2d8zA16 GLN 44 H 0.07 0.61 -0.71 -0.55 8.47 7.90 2d8zA16 GLN 44 HA 0.05 0.02 0.35 -0.75 4.36 4.02 2d8zA16 GLN 44 HB2 0.04 -0.17 0.17 -0.04 2.15 2.16 2d8zA16 GLN 44 HB3 0.03 0.21 -0.04 -0.04 2.02 2.18 2d8zA16 GLN 44 HG2 0.01 0.05 -0.33 -0.04 2.40 2.09 2d8zA16 GLN 44 HG3 0.04 0.06 -0.31 -0.04 2.39 2.14 2d8zA16 GLN 44 HE21 0.00 0.13 -0.17 -0.04 6.97 6.89 2d8zA16 GLN 44 HE22 -0.00 -0.14 -0.17 -0.04 7.69 7.33 2d8zA16 ARG 45 H 0.06 0.08 0.17 -0.55 8.46 8.22 2d8zA16 ARG 45 HA 0.13 0.22 0.87 -0.75 4.34 4.81 2d8zA16 ARG 45 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 2d8zA16 ARG 45 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 2d8zA16 ARG 45 HG2 0.05 -0.07 0.16 -0.04 1.67 1.78 2d8zA16 ARG 45 HG3 0.04 -0.05 -0.07 -0.04 1.67 1.54 2d8zA16 ARG 45 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2d8zA16 ARG 45 HD3 0.03 0.03 0.04 -0.04 3.22 3.27 2d8zA16 PHE 46 H -0.03 0.29 0.24 -0.55 8.34 8.29 2d8zA16 PHE 46 HA -0.03 -0.05 0.61 -0.75 4.62 4.40 2d8zA16 PHE 46 HB2 -0.13 -0.16 -0.06 -0.04 3.15 2.76 2d8zA16 PHE 46 HB3 -0.11 0.12 -0.36 -0.04 3.06 2.67 2d8zA16 PHE 46 HD2 -0.10 -0.02 -0.16 -0.04 7.28 6.96 2d8zA16 PHE 46 HE2 0.09 0.02 -0.10 -0.04 7.38 7.36 2d8zA16 PHE 46 HZ 0.42 0.02 -0.06 -0.04 7.32 7.66 2d8zA16 THR 47 H 0.18 0.19 0.07 -0.55 8.28 8.17 2d8zA16 THR 47 HA -0.40 0.07 0.51 -0.75 4.39 3.81 2d8zA16 THR 47 HB -0.21 0.16 -0.04 -0.04 4.32 4.19 2d8zA16 THR 47 HG23 -0.21 -0.03 -0.09 -0.04 1.22 0.85 2d8zA16 ALA 48 H -0.04 0.18 0.10 -0.55 8.40 8.10 2d8zA16 ALA 48 HA 0.17 0.03 0.78 -0.75 4.34 4.56 2d8zA16 ALA 48 HB3 0.17 0.05 -0.21 -0.04 1.41 1.39 2d8zA16 ARG 49 H 0.31 0.22 0.18 -0.55 8.46 8.61 2d8zA16 ARG 49 HA -0.00 0.18 0.63 -0.75 4.34 4.39 2d8zA16 ARG 49 HB2 0.19 0.01 0.07 -0.04 1.90 2.12 2d8zA16 ARG 49 HB3 0.28 -0.13 0.16 -0.04 1.80 2.07 2d8zA16 ARG 49 HG2 -0.33 -0.01 -0.02 -0.04 1.67 1.26 2d8zA16 ARG 49 HG3 -0.06 0.04 -0.24 -0.04 1.67 1.37 2d8zA16 ARG 49 HD2 -0.07 0.04 0.05 -0.04 3.22 3.20 2d8zA16 ARG 49 HD3 -0.11 -0.02 0.00 -0.04 3.22 3.06 2d8zA16 ASP 50 H 0.23 -0.06 0.09 -0.55 8.40 8.11 2d8zA16 ASP 50 HA 0.05 0.29 0.90 -0.75 4.63 5.11 2d8zA16 ASP 50 HB2 0.09 0.04 -0.08 -0.04 2.71 2.71 2d8zA16 ASP 50 HB3 0.18 -0.16 0.15 -0.04 2.70 2.82 2d8zA16 ASP 51 H 0.16 -0.13 0.22 -0.55 8.40 8.10 2d8zA16 ASP 51 HA -0.03 0.27 0.87 -0.75 4.63 4.99 2d8zA16 ASP 51 HB2 -0.43 -0.07 0.07 -0.04 2.71 2.25 2d8zA16 ASP 51 HB3 -0.49 0.04 -0.01 -0.04 2.70 2.19 2d8zA16 PHE 52 H 0.20 -0.13 0.21 -0.55 8.34 8.07 2d8zA16 PHE 52 HA -0.11 0.24 0.72 -0.75 4.62 4.72 2d8zA16 PHE 52 HB2 -0.15 -0.03 0.03 -0.04 3.15 2.95 2d8zA16 PHE 52 HB3 -0.28 0.06 0.14 -0.04 3.06 2.95 2d8zA16 PHE 52 HD2 0.10 -0.04 0.07 -0.04 7.28 7.37 2d8zA16 PHE 52 HE2 0.09 0.04 0.01 -0.04 7.38 7.48 2d8zA16 PHE 52 HZ 0.08 0.05 -0.00 -0.04 7.32 7.40 2d8zA16 ALA 53 H -0.31 0.21 0.14 -0.55 8.40 7.90 2d8zA16 ALA 53 HA -0.02 0.12 0.66 -0.75 4.34 4.35 2d8zA16 ALA 53 HB3 -0.45 0.02 -0.10 -0.04 1.41 0.85 2d8zA16 TYR 54 H 0.14 0.48 0.09 -0.55 8.29 8.45 2d8zA16 TYR 54 HA 0.01 -0.11 0.84 -0.75 4.56 4.55 2d8zA16 TYR 54 HB2 0.16 0.13 0.08 -0.04 3.06 3.38 2d8zA16 TYR 54 HB3 0.13 -0.03 -0.03 -0.04 2.98 3.01 2d8zA16 TYR 54 HD2 0.10 -0.10 -0.05 -0.04 7.15 7.06 2d8zA16 TYR 54 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.81 2d8zA16 CYS 55 H 0.09 0.02 0.17 -0.55 8.50 8.24 2d8zA16 CYS 55 HA 0.12 0.15 0.57 -0.75 4.58 4.67 2d8zA16 CYS 55 HB2 0.06 0.15 0.12 -0.04 2.97 3.25 2d8zA16 CYS 55 HB3 0.01 0.05 0.15 -0.04 2.97 3.14 2d8zA16 LEU 56 H 0.11 0.26 0.19 -0.55 8.37 8.39 2d8zA16 LEU 56 HA 0.27 0.10 0.32 -0.75 4.35 4.29 2d8zA16 LEU 56 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 2d8zA16 LEU 56 HB3 0.12 0.09 -0.06 -0.04 1.64 1.75 2d8zA16 LEU 56 HG 0.13 0.04 0.02 -0.04 1.64 1.78 2d8zA16 LEU 56 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 2d8zA16 LEU 56 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 2d8zA16 ASN 57 H 0.08 0.05 -0.35 -0.55 8.53 7.77 2d8zA16 ASN 57 HA 0.04 0.12 0.29 -0.75 4.76 4.46 2d8zA16 ASN 57 HB2 0.03 0.04 0.05 -0.04 2.88 2.96 2d8zA16 ASN 57 HB3 0.04 -0.13 0.02 -0.04 2.79 2.68 2d8zA16 ASN 57 HD21 0.03 -0.15 -0.22 -0.04 7.03 6.65 2d8zA16 ASN 57 HD22 0.01 0.06 -0.18 -0.04 7.74 7.59 2d8zA16 CYS 58 H 0.09 0.14 -0.16 -0.55 8.50 8.03 2d8zA16 CYS 58 HA 0.01 0.14 0.46 -0.75 4.58 4.44 2d8zA16 CYS 58 HB2 0.15 -0.06 0.16 -0.04 2.97 3.18 2d8zA16 CYS 58 HB3 0.10 0.01 -0.01 -0.04 2.97 3.02 2d8zA16 PHE 59 H 0.25 0.58 -0.21 -0.55 8.34 8.41 2d8zA16 PHE 59 HA 0.07 -0.05 0.34 -0.75 4.62 4.22 2d8zA16 PHE 59 HB2 0.12 0.02 -0.06 -0.04 3.15 3.20 2d8zA16 PHE 59 HB3 0.07 0.06 0.03 -0.04 3.06 3.18 2d8zA16 PHE 59 HD2 0.10 -0.04 -0.01 -0.04 7.28 7.29 2d8zA16 PHE 59 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 2d8zA16 PHE 59 HZ 0.00 0.02 -0.05 -0.04 7.32 7.26 2d8zA16 CYS 60 H 0.01 0.63 -0.36 -0.55 8.50 8.24 2d8zA16 CYS 60 HA -0.45 0.01 0.68 -0.75 4.58 4.07 2d8zA16 CYS 60 HB2 -0.04 0.10 0.07 -0.04 2.97 3.05 2d8zA16 CYS 60 HB3 -0.10 0.00 0.20 -0.04 2.97 3.03 2d8zA16 ASP 61 H -0.12 0.25 -0.66 -0.55 8.40 7.32 2d8zA16 ASP 61 HA -0.08 0.25 0.89 -0.75 4.63 4.94 2d8zA16 ASP 61 HB2 -0.04 0.21 -0.00 -0.04 2.71 2.84 2d8zA16 ASP 61 HB3 -0.06 -0.13 0.13 -0.04 2.70 2.60 2d8zA16 LEU 62 H -0.16 0.56 0.21 -0.55 8.37 8.43 2d8zA16 LEU 62 HA -0.22 0.09 0.45 -0.75 4.35 3.92 2d8zA16 LEU 62 HB2 -0.74 -0.10 0.12 -0.04 1.64 0.88 2d8zA16 LEU 62 HB3 -0.57 0.01 0.02 -0.04 1.64 1.06 2d8zA16 LEU 62 HG -0.16 0.09 0.09 -0.04 1.64 1.61 2d8zA16 LEU 62 HD13 -0.32 -0.05 -0.08 -0.04 0.93 0.44 2d8zA16 LEU 62 HD23 -0.14 0.01 -0.00 -0.04 0.89 0.72 2d8zA16 TYR 63 H -0.26 0.09 0.04 -0.55 8.29 7.61 2d8zA16 TYR 63 HA -0.08 0.15 0.64 -0.75 4.56 4.52 2d8zA16 TYR 63 HB2 -0.14 0.03 0.17 -0.04 3.06 3.08 2d8zA16 TYR 63 HB3 -0.06 0.00 0.01 -0.04 2.98 2.90 2d8zA16 TYR 63 HD2 0.00 0.08 0.04 -0.04 7.15 7.23 2d8zA16 TYR 63 HE2 -0.16 -0.03 -0.02 -0.04 6.85 6.59 2d8zA16 ALA 64 H -0.14 0.20 0.05 -0.55 8.40 7.96 2d8zA16 ALA 64 HA -0.08 0.02 0.42 -0.75 4.34 3.93 2d8zA16 ALA 64 HB3 -0.27 0.03 0.09 -0.04 1.41 1.22 2d8zA16 SER 65 H -0.05 0.16 0.11 -0.55 8.46 8.14 2d8zA16 SER 65 HA -0.05 0.22 0.79 -0.75 4.49 4.70 2d8zA16 SER 65 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 2d8zA16 SER 65 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 2d8zA16 GLY 66 H -0.05 0.05 -0.33 -0.55 8.43 7.55 2d8zA16 GLY 66 HA2 -0.03 -0.07 0.26 -0.51 4.01 3.65 2d8zA16 GLY 66 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2d8zA16 PRO 67 HA -0.01 0.03 0.39 -0.51 4.44 4.33 2d8zA16 PRO 67 HB2 -0.01 -0.11 0.02 -0.04 2.28 2.15 2d8zA16 PRO 67 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 2d8zA16 PRO 67 HG2 -0.01 0.10 -0.17 -0.04 2.03 1.90 2d8zA16 PRO 67 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2d8zA16 PRO 67 HD2 -0.02 0.15 0.13 -0.04 3.68 3.90 2d8zA16 PRO 67 HD3 -0.02 0.05 0.14 -0.04 3.65 3.79 2d8zA16 SER 68 H -0.01 0.02 0.14 -0.55 8.46 8.06 2d8zA16 SER 68 HA -0.01 0.25 0.63 -0.75 4.49 4.61 2d8zA16 SER 68 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2d8zA16 SER 68 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2d8zA16 SER 69 H -0.01 -0.00 0.02 -0.55 8.46 7.92 2d8zA16 SER 69 HA -0.01 0.13 0.62 -0.75 4.49 4.48 2d8zA16 SER 69 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2d8zA16 SER 69 HB3 -0.01 -0.02 0.20 -0.04 3.93 4.07 2d8zA16 GLY 70 H -0.01 0.38 0.04 -0.55 8.43 8.28 2d8zA16 GLY 70 HA2 -0.01 0.20 0.67 -0.51 4.01 4.36 2d8zA16 GLY 70 HA3 -0.01 0.13 0.04 -0.51 4.01 3.66