============================================================================= 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 -0.733 -3.524 -2.604 -99.200 -91.000 TRP 27 1.040 -5.142 -0.681 -0.846 -99.200 -91.000 TRP6 27 1.020 -4.310 -0.706 1.361 -99.200 -91.000 HIS 28 0.900 -10.642 5.684 1.719 -99.200 -91.000 PHE 32 1.000 -0.999 2.029 -2.450 -99.200 -91.000 PHE 46 1.000 3.487 2.095 -4.616 -99.200 -91.000 PHE 52 1.000 2.766 -4.893 6.236 -99.200 -91.000 TYR 54 0.840 7.959 -1.290 4.096 -99.200 -91.000 PHE 59 1.000 13.596 -1.388 -1.313 -99.200 -91.000 TYR 63 0.840 13.706 -4.171 4.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8zA12 GLY 1 HA2 -0.01 0.00 0.11 -0.51 4.01 3.61 2d8zA12 GLY 1 HA3 -0.01 -0.10 0.18 -0.51 4.01 3.58 2d8zA12 SER 2 H -0.01 0.09 0.06 -0.55 8.46 8.05 2d8zA12 SER 2 HA -0.01 0.13 0.56 -0.75 4.49 4.42 2d8zA12 SER 2 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 2d8zA12 SER 2 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 2d8zA12 SER 3 H -0.01 0.07 0.02 -0.55 8.46 8.00 2d8zA12 SER 3 HA -0.02 0.18 0.89 -0.75 4.49 4.79 2d8zA12 SER 3 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 2d8zA12 SER 3 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2d8zA12 GLY 4 H -0.02 0.24 0.01 -0.55 8.43 8.12 2d8zA12 GLY 4 HA2 -0.02 0.00 0.31 -0.51 4.01 3.79 2d8zA12 GLY 4 HA3 -0.01 0.15 0.57 -0.51 4.01 4.20 2d8zA12 SER 5 H -0.02 0.16 -0.18 -0.55 8.46 7.88 2d8zA12 SER 5 HA -0.01 0.01 0.29 -0.75 4.49 4.02 2d8zA12 SER 5 HB2 -0.01 0.16 0.07 -0.04 3.95 4.12 2d8zA12 SER 5 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.82 2d8zA12 SER 6 H -0.02 0.11 0.14 -0.55 8.46 8.14 2d8zA12 SER 6 HA -0.05 0.19 0.76 -0.75 4.49 4.65 2d8zA12 SER 6 HB2 -0.02 -0.01 0.20 -0.04 3.95 4.08 2d8zA12 SER 6 HB3 -0.04 -0.05 0.01 -0.04 3.93 3.81 2d8zA12 GLY 7 H -0.08 0.32 0.13 -0.55 8.43 8.26 2d8zA12 GLY 7 HA2 -0.09 -0.04 1.01 -0.51 4.01 4.38 2d8zA12 GLY 7 HA3 -0.09 0.06 0.08 -0.51 4.01 3.56 2d8zA12 CYS 8 H -0.32 0.32 0.15 -0.55 8.50 8.10 2d8zA12 CYS 8 HA -0.46 -0.01 0.08 -0.75 4.58 3.44 2d8zA12 CYS 8 HB2 -1.40 -0.01 0.05 -0.04 2.97 1.57 2d8zA12 CYS 8 HB3 -0.56 0.05 0.12 -0.04 2.97 2.54 2d8zA12 VAL 9 H -0.80 0.25 0.21 -0.55 8.24 7.36 2d8zA12 VAL 9 HA -0.31 0.25 0.79 -0.75 4.13 4.11 2d8zA12 VAL 9 HB -0.35 0.02 0.08 -0.04 2.12 1.83 2d8zA12 VAL 9 HG13 -0.25 0.02 0.05 -0.04 0.97 0.75 2d8zA12 VAL 9 HG23 -1.30 -0.06 0.07 -0.04 0.95 -0.38 2d8zA12 GLN 10 H -0.87 -0.08 0.10 -0.55 8.47 7.07 2d8zA12 GLN 10 HA -0.29 0.17 0.43 -0.75 4.36 3.92 2d8zA12 GLN 10 HB2 -0.34 0.03 0.13 -0.04 2.15 1.92 2d8zA12 GLN 10 HB3 -0.09 -0.24 0.19 -0.04 2.02 1.83 2d8zA12 GLN 10 HG2 0.22 -0.01 0.05 -0.04 2.40 2.62 2d8zA12 GLN 10 HG3 0.07 0.07 -0.21 -0.04 2.39 2.27 2d8zA12 GLN 10 HE21 0.36 -0.01 0.03 -0.04 6.97 7.30 2d8zA12 GLN 10 HE22 0.41 0.16 0.07 -0.04 7.69 8.29 2d8zA12 CYS 11 H -0.11 -0.08 -0.04 -0.55 8.50 7.73 2d8zA12 CYS 11 HA -0.02 0.24 0.64 -0.75 4.58 4.69 2d8zA12 CYS 11 HB2 0.03 0.08 0.02 -0.04 2.97 3.05 2d8zA12 CYS 11 HB3 0.05 -0.01 0.01 -0.04 2.97 2.98 2d8zA12 LYS 12 H -0.16 -0.19 -0.62 -0.55 8.42 6.89 2d8zA12 LYS 12 HA -0.13 0.37 0.24 -0.75 4.32 4.04 2d8zA12 LYS 12 HB2 -0.04 0.17 0.33 -0.04 1.87 2.29 2d8zA12 LYS 12 HB3 -0.06 -0.04 0.12 -0.04 1.79 1.76 2d8zA12 LYS 12 HG2 -0.07 -0.04 -0.88 -0.04 1.46 0.43 2d8zA12 LYS 12 HG3 -0.05 -0.06 -0.13 -0.04 1.46 1.18 2d8zA12 LYS 12 HD2 -0.16 -0.08 -0.07 -0.04 1.69 1.34 2d8zA12 LYS 12 HD3 -0.10 0.10 -0.03 -0.04 1.68 1.61 2d8zA12 LYS 12 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.83 2d8zA12 LYS 12 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 2d8zA12 LYS 13 H -0.09 -0.07 -0.06 -0.55 8.42 7.64 2d8zA12 LYS 13 HA 0.01 0.29 0.86 -0.75 4.32 4.71 2d8zA12 LYS 13 HB2 0.21 -0.19 -0.07 -0.04 1.87 1.77 2d8zA12 LYS 13 HB3 0.15 0.11 0.01 -0.04 1.79 2.03 2d8zA12 LYS 13 HG2 0.05 -0.06 -0.09 -0.04 1.46 1.31 2d8zA12 LYS 13 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 2d8zA12 LYS 13 HD2 0.00 0.28 -0.24 -0.04 1.69 1.69 2d8zA12 LYS 13 HD3 0.01 -0.25 -1.20 -0.04 1.68 0.20 2d8zA12 LYS 13 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.83 2d8zA12 LYS 13 HE3 0.00 0.10 -0.06 -0.04 2.99 2.99 2d8zA12 PRO 14 HA -0.01 0.09 0.44 -0.51 4.44 4.45 2d8zA12 PRO 14 HB2 0.03 0.02 -0.09 -0.04 2.28 2.20 2d8zA12 PRO 14 HB3 0.00 0.08 0.04 -0.04 2.02 2.11 2d8zA12 PRO 14 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2d8zA12 PRO 14 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2d8zA12 PRO 14 HD2 0.04 0.07 0.21 -0.04 3.68 3.97 2d8zA12 PRO 14 HD3 0.01 0.22 0.16 -0.04 3.65 4.00 2d8zA12 ILE 15 H 0.01 0.43 0.23 -0.55 8.25 8.37 2d8zA12 ILE 15 HA 0.21 0.11 0.94 -0.75 4.18 4.69 2d8zA12 ILE 15 HB 0.01 0.15 0.12 -0.04 1.89 2.12 2d8zA12 ILE 15 HG12 -0.35 -0.01 -0.17 -0.04 1.49 0.91 2d8zA12 ILE 15 HG13 -0.13 -0.08 -0.01 -0.04 1.21 0.94 2d8zA12 ILE 15 HG23 0.14 -0.03 -0.23 -0.04 0.93 0.77 2d8zA12 ILE 15 HD13 -0.19 -0.01 -0.27 -0.04 0.88 0.38 2d8zA12 THR 16 H 0.06 0.14 0.06 -0.55 8.28 8.00 2d8zA12 THR 16 HA 0.02 0.20 0.76 -0.75 4.39 4.62 2d8zA12 THR 16 HB 0.01 0.03 0.01 -0.04 4.32 4.33 2d8zA12 THR 16 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2d8zA12 THR 17 H 0.03 0.12 0.15 -0.55 8.28 8.03 2d8zA12 THR 17 HA 0.03 0.21 0.90 -0.75 4.39 4.76 2d8zA12 THR 17 HB 0.01 0.00 0.04 -0.04 4.32 4.33 2d8zA12 THR 17 HG23 0.02 -0.03 0.04 -0.04 1.22 1.21 2d8zA12 GLY 18 H 0.03 0.16 0.11 -0.55 8.43 8.19 2d8zA12 GLY 18 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 2d8zA12 GLY 18 HA3 0.04 0.06 0.47 -0.51 4.01 4.08 2d8zA12 GLY 19 H 0.05 0.21 0.13 -0.55 8.43 8.28 2d8zA12 GLY 19 HA2 0.12 0.01 0.86 -0.51 4.01 4.49 2d8zA12 GLY 19 HA3 0.08 0.06 0.20 -0.51 4.01 3.84 2d8zA12 VAL 20 H 0.07 0.66 0.34 -0.55 8.24 8.76 2d8zA12 VAL 20 HA 0.02 0.19 0.78 -0.75 4.13 4.36 2d8zA12 VAL 20 HB -0.06 0.00 0.17 -0.04 2.12 2.19 2d8zA12 VAL 20 HG13 0.08 -0.05 -0.37 -0.04 0.97 0.59 2d8zA12 VAL 20 HG23 -0.20 0.05 -0.25 -0.04 0.95 0.51 2d8zA12 THR 21 H -0.07 0.25 0.19 -0.55 8.28 8.10 2d8zA12 THR 21 HA 0.13 0.29 0.88 -0.75 4.39 4.93 2d8zA12 THR 21 HB 0.01 -0.04 -0.10 -0.04 4.32 4.15 2d8zA12 THR 21 HG23 0.04 -0.06 -0.27 -0.04 1.22 0.89 2d8zA12 TYR 22 H 0.25 0.78 0.18 -0.55 8.29 8.95 2d8zA12 TYR 22 HA -0.09 0.03 0.60 -0.75 4.56 4.35 2d8zA12 TYR 22 HB2 -0.69 0.08 -0.05 -0.04 3.06 2.37 2d8zA12 TYR 22 HB3 -0.90 -0.00 -0.13 -0.04 2.98 1.90 2d8zA12 TYR 22 HD2 0.17 0.00 -0.07 -0.04 7.15 7.21 2d8zA12 TYR 22 HE2 0.06 -0.01 -0.09 -0.04 6.85 6.77 2d8zA12 ARG 23 H -0.30 0.15 0.11 -0.55 8.46 7.87 2d8zA12 ARG 23 HA -0.25 0.04 0.32 -0.75 4.34 3.70 2d8zA12 ARG 23 HB2 -0.55 0.17 -0.36 -0.04 1.90 1.12 2d8zA12 ARG 23 HB3 -0.13 0.05 0.27 -0.04 1.80 1.94 2d8zA12 ARG 23 HG2 -0.39 0.05 -0.02 -0.04 1.67 1.28 2d8zA12 ARG 23 HG3 -0.25 0.02 0.04 -0.04 1.67 1.44 2d8zA12 ARG 23 HD2 -0.63 -0.10 0.06 -0.04 3.22 2.50 2d8zA12 ARG 23 HD3 -1.92 -0.00 -0.11 -0.04 3.22 1.15 2d8zA12 GLU 24 H -0.05 -0.01 -0.11 -0.55 8.60 7.89 2d8zA12 GLU 24 HA -0.01 -0.02 0.22 -0.75 4.29 3.74 2d8zA12 GLU 24 HB2 -0.02 0.30 0.10 -0.04 2.09 2.42 2d8zA12 GLU 24 HB3 -0.01 0.00 0.19 -0.04 1.99 2.12 2d8zA12 GLU 24 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2d8zA12 GLU 24 HG3 -0.05 -0.11 -0.31 -0.04 2.34 1.83 2d8zA12 GLN 25 H 0.10 -0.09 -0.43 -0.55 8.47 7.50 2d8zA12 GLN 25 HA 0.01 0.21 0.73 -0.75 4.36 4.57 2d8zA12 GLN 25 HB2 0.37 0.16 -0.02 -0.04 2.15 2.63 2d8zA12 GLN 25 HB3 0.00 0.00 0.03 -0.04 2.02 2.02 2d8zA12 GLN 25 HG2 0.01 -0.00 0.03 -0.04 2.40 2.39 2d8zA12 GLN 25 HG3 0.06 0.13 -0.65 -0.04 2.39 1.88 2d8zA12 GLN 25 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2d8zA12 GLN 25 HE22 0.07 -0.04 -0.00 -0.04 7.69 7.67 2d8zA12 PRO 26 HA 0.01 0.21 0.54 -0.51 4.44 4.69 2d8zA12 PRO 26 HB2 -0.18 -0.10 -0.39 -0.04 2.28 1.57 2d8zA12 PRO 26 HB3 -0.07 0.04 -0.07 -0.04 2.02 1.87 2d8zA12 PRO 26 HG2 -0.25 0.10 -0.04 -0.04 2.03 1.80 2d8zA12 PRO 26 HG3 -0.12 0.01 -0.02 -0.04 2.03 1.86 2d8zA12 PRO 26 HD2 -0.12 0.14 0.22 -0.04 3.68 3.88 2d8zA12 PRO 26 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 2d8zA12 TRP 27 H 0.05 0.67 0.25 -0.55 7.97 8.40 2d8zA12 TRP 27 HA -0.12 -0.10 0.71 -0.75 4.62 4.35 2d8zA12 TRP 27 HB2 -0.35 -0.00 -0.30 -0.04 3.23 2.53 2d8zA12 TRP 27 HB3 -0.09 -0.02 -0.11 -0.04 3.23 2.97 2d8zA12 TRP 27 HD1 -0.09 0.14 -0.42 -0.04 7.22 6.81 2d8zA12 TRP 27 HE1 0.20 0.16 -0.06 -0.04 10.20 10.46 2d8zA12 TRP 27 HE3 0.10 -0.13 -0.20 -0.04 7.59 7.32 2d8zA12 TRP 27 HZ2 0.05 0.07 -0.05 -0.04 7.44 7.47 2d8zA12 TRP 27 HZ3 0.03 0.09 -0.04 -0.04 7.13 7.17 2d8zA12 TRP 27 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 2d8zA12 HIS 28 H 0.09 0.06 0.19 -0.55 8.41 8.21 2d8zA12 HIS 28 HA 0.07 0.25 0.65 -0.75 4.63 4.84 2d8zA12 HIS 28 HB2 0.09 -0.05 0.24 -0.04 3.26 3.50 2d8zA12 HIS 28 HB3 0.07 -0.04 0.13 -0.04 3.20 3.31 2d8zA12 HIS 28 HD2 0.02 0.09 0.07 -0.04 6.97 7.11 2d8zA12 HIS 28 HE1 -0.03 0.02 -0.11 -0.04 7.75 7.59 2d8zA12 LYS 29 H 0.18 0.48 0.26 -0.55 8.42 8.79 2d8zA12 LYS 29 HA 0.15 0.08 0.28 -0.75 4.32 4.08 2d8zA12 LYS 29 HB2 0.09 0.16 -0.04 -0.04 1.87 2.04 2d8zA12 LYS 29 HB3 0.07 0.04 -0.03 -0.04 1.79 1.82 2d8zA12 LYS 29 HG2 0.07 -0.03 0.03 -0.04 1.46 1.49 2d8zA12 LYS 29 HG3 0.09 0.01 -0.05 -0.04 1.46 1.47 2d8zA12 LYS 29 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2d8zA12 LYS 29 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 2d8zA12 LYS 29 HE2 0.06 0.07 -0.06 -0.04 2.99 3.02 2d8zA12 LYS 29 HE3 0.06 -0.09 -0.17 -0.04 2.99 2.75 2d8zA12 GLU 30 H 0.16 -0.15 -0.76 -0.55 8.60 7.31 2d8zA12 GLU 30 HA 0.06 0.23 0.80 -0.75 4.29 4.64 2d8zA12 GLU 30 HB2 0.04 -0.03 -0.04 -0.04 2.09 2.02 2d8zA12 GLU 30 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 2d8zA12 GLU 30 HG2 0.03 0.06 -0.27 -0.04 2.34 2.12 2d8zA12 GLU 30 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.19 2d8zA12 CYS 31 H 0.25 -0.07 -0.11 -0.55 8.50 8.01 2d8zA12 CYS 31 HA 0.17 0.23 0.63 -0.75 4.58 4.85 2d8zA12 CYS 31 HB2 0.35 -0.18 0.24 -0.04 2.97 3.33 2d8zA12 CYS 31 HB3 0.34 0.05 0.10 -0.04 2.97 3.41 2d8zA12 PHE 32 H 0.35 0.55 -0.08 -0.55 8.34 8.60 2d8zA12 PHE 32 HA -0.25 0.14 0.42 -0.75 4.62 4.17 2d8zA12 PHE 32 HB2 0.09 -0.05 -0.09 -0.04 3.15 3.07 2d8zA12 PHE 32 HB3 -0.08 -0.05 0.01 -0.04 3.06 2.90 2d8zA12 PHE 32 HD2 -0.82 -0.01 -0.09 -0.04 7.28 6.32 2d8zA12 PHE 32 HE2 -0.97 0.04 -0.11 -0.04 7.38 6.30 2d8zA12 PHE 32 HZ -0.31 -0.01 -0.09 -0.04 7.32 6.87 2d8zA12 VAL 33 H -0.05 0.65 -0.72 -0.55 8.24 7.57 2d8zA12 VAL 33 HA -0.23 0.02 0.69 -0.75 4.13 3.85 2d8zA12 VAL 33 HB -0.08 -0.29 -0.80 -0.04 2.12 0.92 2d8zA12 VAL 33 HG13 -0.01 -0.05 -0.44 -0.04 0.97 0.43 2d8zA12 VAL 33 HG23 -0.03 0.11 -0.11 -0.04 0.95 0.88 2d8zA12 CYS 34 H -0.15 0.29 0.20 -0.55 8.50 8.28 2d8zA12 CYS 34 HA -0.27 0.21 0.42 -0.75 4.58 4.18 2d8zA12 CYS 34 HB2 -0.08 0.19 0.25 -0.04 2.97 3.29 2d8zA12 CYS 34 HB3 -0.05 -0.32 0.23 -0.04 2.97 2.79 2d8zA12 THR 35 H -0.17 0.15 0.36 -0.55 8.28 8.08 2d8zA12 THR 35 HA -0.12 0.31 0.88 -0.75 4.39 4.70 2d8zA12 THR 35 HB -0.34 -0.03 0.04 -0.04 4.32 3.94 2d8zA12 THR 35 HG23 -0.31 0.02 0.11 -0.04 1.22 0.99 2d8zA12 ALA 36 H 0.05 -0.25 0.14 -0.55 8.40 7.79 2d8zA12 ALA 36 HA 0.03 0.34 0.92 -0.75 4.34 4.88 2d8zA12 ALA 36 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 2d8zA12 CYS 37 H 0.01 -0.30 0.10 -0.55 8.50 7.76 2d8zA12 CYS 37 HA -0.00 0.35 0.85 -0.75 4.58 5.02 2d8zA12 CYS 37 HB2 -0.00 0.11 0.04 -0.04 2.97 3.08 2d8zA12 CYS 37 HB3 0.01 0.06 -0.08 -0.04 2.97 2.92 2d8zA12 ARG 38 H -0.03 -0.28 -0.21 -0.55 8.46 7.39 2d8zA12 ARG 38 HA -0.06 0.37 0.21 -0.75 4.34 4.11 2d8zA12 ARG 38 HB2 -0.01 0.19 0.12 -0.04 1.90 2.15 2d8zA12 ARG 38 HB3 -0.02 0.02 0.10 -0.04 1.80 1.87 2d8zA12 ARG 38 HG2 -0.02 -0.19 -0.68 -0.04 1.67 0.74 2d8zA12 ARG 38 HG3 -0.01 0.04 -0.23 -0.04 1.67 1.43 2d8zA12 ARG 38 HD2 -0.04 0.25 -0.02 -0.04 3.22 3.38 2d8zA12 ARG 38 HD3 -0.02 0.02 -0.14 -0.04 3.22 3.04 2d8zA12 LYS 39 H -0.06 -0.16 0.00 -0.55 8.42 7.66 2d8zA12 LYS 39 HA -0.02 0.29 0.73 -0.75 4.32 4.57 2d8zA12 LYS 39 HB2 -0.02 -0.19 0.04 -0.04 1.87 1.66 2d8zA12 LYS 39 HB3 -0.02 0.11 -0.15 -0.04 1.79 1.69 2d8zA12 LYS 39 HG2 -0.01 0.10 -0.03 -0.04 1.46 1.48 2d8zA12 LYS 39 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.26 2d8zA12 LYS 39 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 2d8zA12 LYS 39 HD3 0.01 0.08 -0.04 -0.04 1.68 1.69 2d8zA12 LYS 39 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 2d8zA12 LYS 39 HE3 0.01 -0.16 -0.04 -0.04 2.99 2.77 2d8zA12 GLN 40 H -0.02 0.22 0.11 -0.55 8.47 8.24 2d8zA12 GLN 40 HA -0.04 0.09 0.31 -0.75 4.36 3.96 2d8zA12 GLN 40 HB2 0.01 -0.00 0.19 -0.04 2.15 2.31 2d8zA12 GLN 40 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2d8zA12 GLN 40 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 2d8zA12 GLN 40 HG3 0.00 -0.01 0.13 -0.04 2.39 2.47 2d8zA12 GLN 40 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 2d8zA12 GLN 40 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.60 2d8zA12 LEU 41 H -0.20 0.41 0.36 -0.55 8.37 8.39 2d8zA12 LEU 41 HA -0.02 0.06 0.31 -0.75 4.35 3.95 2d8zA12 LEU 41 HB2 -0.84 0.13 -0.06 -0.04 1.64 0.83 2d8zA12 LEU 41 HB3 -0.23 -0.02 -0.11 -0.04 1.64 1.23 2d8zA12 LEU 41 HG -0.41 0.15 0.11 -0.04 1.64 1.45 2d8zA12 LEU 41 HD13 -0.98 -0.01 -0.35 -0.04 0.93 -0.45 2d8zA12 LEU 41 HD23 -0.11 -0.05 -0.07 -0.04 0.89 0.62 2d8zA12 SER 42 H 0.03 0.09 -0.30 -0.55 8.46 7.74 2d8zA12 SER 42 HA 0.23 0.07 0.33 -0.75 4.49 4.37 2d8zA12 SER 42 HB2 0.10 0.04 -0.03 -0.04 3.95 4.02 2d8zA12 SER 42 HB3 0.13 0.00 0.01 -0.04 3.93 4.03 2d8zA12 GLY 43 H 0.06 0.19 -0.60 -0.55 8.43 7.53 2d8zA12 GLY 43 HA2 0.07 0.19 0.82 -0.51 4.01 4.58 2d8zA12 GLY 43 HA3 0.05 -0.04 0.30 -0.51 4.01 3.81 2d8zA12 GLN 44 H 0.11 0.62 -0.33 -0.55 8.47 8.32 2d8zA12 GLN 44 HA 0.06 0.04 0.41 -0.75 4.36 4.12 2d8zA12 GLN 44 HB2 0.05 -0.16 0.18 -0.04 2.15 2.18 2d8zA12 GLN 44 HB3 0.04 0.18 -0.03 -0.04 2.02 2.17 2d8zA12 GLN 44 HG2 0.04 0.08 -0.15 -0.04 2.40 2.33 2d8zA12 GLN 44 HG3 0.08 0.09 -0.21 -0.04 2.39 2.30 2d8zA12 GLN 44 HE21 0.01 0.39 -0.21 -0.04 6.97 7.13 2d8zA12 GLN 44 HE22 0.01 -0.12 -0.18 -0.04 7.69 7.36 2d8zA12 ARG 45 H 0.06 0.07 0.17 -0.55 8.46 8.20 2d8zA12 ARG 45 HA 0.00 0.19 0.66 -0.75 4.34 4.44 2d8zA12 ARG 45 HB2 0.02 -0.06 0.13 -0.04 1.90 1.96 2d8zA12 ARG 45 HB3 -0.03 0.03 0.10 -0.04 1.80 1.86 2d8zA12 ARG 45 HG2 -0.02 0.07 0.02 -0.04 1.67 1.69 2d8zA12 ARG 45 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 2d8zA12 ARG 45 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2d8zA12 ARG 45 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2d8zA12 PHE 46 H -0.27 0.33 0.25 -0.55 8.34 8.10 2d8zA12 PHE 46 HA -0.03 -0.12 0.48 -0.75 4.62 4.20 2d8zA12 PHE 46 HB2 -0.14 -0.17 -0.13 -0.04 3.15 2.66 2d8zA12 PHE 46 HB3 -0.10 0.17 -0.34 -0.04 3.06 2.75 2d8zA12 PHE 46 HD2 -0.08 0.06 -0.28 -0.04 7.28 6.93 2d8zA12 PHE 46 HE2 0.16 0.03 -0.12 -0.04 7.38 7.41 2d8zA12 PHE 46 HZ 0.37 0.03 -0.07 -0.04 7.32 7.61 2d8zA12 THR 47 H 0.23 0.20 -0.01 -0.55 8.28 8.15 2d8zA12 THR 47 HA -0.07 0.08 0.51 -0.75 4.39 4.15 2d8zA12 THR 47 HB -0.19 0.14 -0.07 -0.04 4.32 4.15 2d8zA12 THR 47 HG23 -0.48 0.04 -0.06 -0.04 1.22 0.67 2d8zA12 ALA 48 H 0.07 0.20 0.09 -0.55 8.40 8.21 2d8zA12 ALA 48 HA 0.08 0.07 0.85 -0.75 4.34 4.59 2d8zA12 ALA 48 HB3 0.13 0.04 -0.25 -0.04 1.41 1.28 2d8zA12 ARG 49 H 0.31 0.17 0.19 -0.55 8.46 8.57 2d8zA12 ARG 49 HA -0.01 0.18 0.60 -0.75 4.34 4.36 2d8zA12 ARG 49 HB2 0.18 0.02 0.06 -0.04 1.90 2.12 2d8zA12 ARG 49 HB3 0.38 -0.11 0.14 -0.04 1.80 2.17 2d8zA12 ARG 49 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 2d8zA12 ARG 49 HG3 0.00 0.04 -0.25 -0.04 1.67 1.42 2d8zA12 ARG 49 HD2 -0.25 -0.02 0.01 -0.04 3.22 2.91 2d8zA12 ARG 49 HD3 -0.67 0.02 -0.01 -0.04 3.22 2.52 2d8zA12 ASP 50 H 0.23 -0.07 0.05 -0.55 8.40 8.06 2d8zA12 ASP 50 HA 0.07 0.28 0.86 -0.75 4.63 5.09 2d8zA12 ASP 50 HB2 0.22 -0.18 0.14 -0.04 2.71 2.85 2d8zA12 ASP 50 HB3 0.10 0.07 0.01 -0.04 2.70 2.84 2d8zA12 ASP 51 H 0.11 -0.12 0.21 -0.55 8.40 8.05 2d8zA12 ASP 51 HA -0.03 0.27 0.86 -0.75 4.63 4.98 2d8zA12 ASP 51 HB2 -0.61 -0.06 0.07 -0.04 2.71 2.06 2d8zA12 ASP 51 HB3 -0.41 0.05 0.00 -0.04 2.70 2.30 2d8zA12 PHE 52 H 0.06 -0.13 0.20 -0.55 8.34 7.92 2d8zA12 PHE 52 HA -0.24 0.24 0.69 -0.75 4.62 4.56 2d8zA12 PHE 52 HB2 -0.44 -0.05 0.01 -0.04 3.15 2.63 2d8zA12 PHE 52 HB3 -0.34 0.08 0.12 -0.04 3.06 2.88 2d8zA12 PHE 52 HD2 0.04 -0.04 0.06 -0.04 7.28 7.30 2d8zA12 PHE 52 HE2 0.07 0.04 0.01 -0.04 7.38 7.46 2d8zA12 PHE 52 HZ 0.06 0.05 -0.00 -0.04 7.32 7.38 2d8zA12 ALA 53 H -0.40 0.23 0.12 -0.55 8.40 7.80 2d8zA12 ALA 53 HA -0.16 0.11 0.59 -0.75 4.34 4.13 2d8zA12 ALA 53 HB3 -0.70 0.02 -0.12 -0.04 1.41 0.58 2d8zA12 TYR 54 H 0.05 0.61 0.07 -0.55 8.29 8.48 2d8zA12 TYR 54 HA -0.00 -0.07 1.01 -0.75 4.56 4.75 2d8zA12 TYR 54 HB2 0.13 0.18 0.18 -0.04 3.06 3.51 2d8zA12 TYR 54 HB3 0.19 -0.03 0.01 -0.04 2.98 3.11 2d8zA12 TYR 54 HD2 0.10 -0.11 0.03 -0.04 7.15 7.13 2d8zA12 TYR 54 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 2d8zA12 CYS 55 H 0.07 0.03 0.15 -0.55 8.50 8.20 2d8zA12 CYS 55 HA 0.13 0.13 0.52 -0.75 4.58 4.61 2d8zA12 CYS 55 HB2 0.06 0.19 0.10 -0.04 2.97 3.28 2d8zA12 CYS 55 HB3 0.01 0.01 0.14 -0.04 2.97 3.09 2d8zA12 LEU 56 H 0.11 0.25 0.10 -0.55 8.37 8.29 2d8zA12 LEU 56 HA 0.25 0.12 0.27 -0.75 4.35 4.23 2d8zA12 LEU 56 HB2 0.08 -0.06 0.11 -0.04 1.64 1.72 2d8zA12 LEU 56 HB3 0.10 0.10 -0.06 -0.04 1.64 1.73 2d8zA12 LEU 56 HG 0.06 0.05 -0.02 -0.04 1.64 1.68 2d8zA12 LEU 56 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 2d8zA12 LEU 56 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 2d8zA12 ASN 57 H 0.08 0.10 -0.18 -0.55 8.53 7.99 2d8zA12 ASN 57 HA 0.05 0.10 0.27 -0.75 4.76 4.42 2d8zA12 ASN 57 HB2 0.04 -0.01 0.05 -0.04 2.88 2.93 2d8zA12 ASN 57 HB3 0.04 -0.08 -0.04 -0.04 2.79 2.68 2d8zA12 ASN 57 HD21 0.02 -0.05 -0.35 -0.04 7.03 6.61 2d8zA12 ASN 57 HD22 0.01 0.13 -0.10 -0.04 7.74 7.74 2d8zA12 CYS 58 H 0.10 0.10 -0.38 -0.55 8.50 7.77 2d8zA12 CYS 58 HA 0.03 0.11 0.51 -0.75 4.58 4.48 2d8zA12 CYS 58 HB2 0.15 -0.00 0.15 -0.04 2.97 3.23 2d8zA12 CYS 58 HB3 0.11 0.01 -0.01 -0.04 2.97 3.04 2d8zA12 PHE 59 H 0.28 0.60 -0.10 -0.55 8.34 8.57 2d8zA12 PHE 59 HA 0.09 -0.07 0.26 -0.75 4.62 4.15 2d8zA12 PHE 59 HB2 0.16 0.06 -0.07 -0.04 3.15 3.25 2d8zA12 PHE 59 HB3 0.08 0.02 -0.07 -0.04 3.06 3.05 2d8zA12 PHE 59 HD2 0.10 -0.05 -0.06 -0.04 7.28 7.23 2d8zA12 PHE 59 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 2d8zA12 PHE 59 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 2d8zA12 CYS 60 H 0.08 0.49 -0.91 -0.55 8.50 7.61 2d8zA12 CYS 60 HA -0.20 -0.02 0.38 -0.75 4.58 3.99 2d8zA12 CYS 60 HB2 0.01 0.22 -0.05 -0.04 2.97 3.11 2d8zA12 CYS 60 HB3 -0.03 -0.05 -0.18 -0.04 2.97 2.67 2d8zA12 ASP 61 H -0.03 0.30 -0.03 -0.55 8.40 8.09 2d8zA12 ASP 61 HA -0.07 0.13 0.49 -0.75 4.63 4.43 2d8zA12 ASP 61 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 2d8zA12 ASP 61 HB3 -0.05 -0.09 0.09 -0.04 2.70 2.60 2d8zA12 LEU 62 H -0.09 0.44 0.06 -0.55 8.37 8.23 2d8zA12 LEU 62 HA -0.26 -0.03 0.29 -0.75 4.35 3.59 2d8zA12 LEU 62 HB2 -0.19 -0.07 -0.02 -0.04 1.64 1.32 2d8zA12 LEU 62 HB3 -0.78 -0.00 -0.05 -0.04 1.64 0.76 2d8zA12 LEU 62 HG -0.10 0.02 -0.10 -0.04 1.64 1.42 2d8zA12 LEU 62 HD13 -0.26 -0.06 -0.18 -0.04 0.93 0.39 2d8zA12 LEU 62 HD23 -0.22 0.00 -0.02 -0.04 0.89 0.62 2d8zA12 TYR 63 H -0.10 0.06 -0.25 -0.55 8.29 7.45 2d8zA12 TYR 63 HA -0.10 0.13 0.82 -0.75 4.56 4.65 2d8zA12 TYR 63 HB2 -0.28 -0.06 0.15 -0.04 3.06 2.83 2d8zA12 TYR 63 HB3 -0.11 -0.02 0.02 -0.04 2.98 2.83 2d8zA12 TYR 63 HD2 -0.08 0.07 0.01 -0.04 7.15 7.11 2d8zA12 TYR 63 HE2 -0.12 -0.05 -0.04 -0.04 6.85 6.61 2d8zA12 ALA 64 H -0.18 0.04 0.05 -0.55 8.40 7.76 2d8zA12 ALA 64 HA -0.09 -0.08 0.34 -0.75 4.34 3.76 2d8zA12 ALA 64 HB3 -0.20 -0.04 0.16 -0.04 1.41 1.29 2d8zA12 SER 65 H -0.06 0.06 0.21 -0.55 8.46 8.12 2d8zA12 SER 65 HA -0.05 0.23 0.90 -0.75 4.49 4.82 2d8zA12 SER 65 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 2d8zA12 SER 65 HB3 -0.04 0.10 -0.07 -0.04 3.93 3.88 2d8zA12 GLY 66 H -0.03 0.25 0.12 -0.55 8.43 8.22 2d8zA12 GLY 66 HA2 -0.02 0.07 0.41 -0.51 4.01 3.97 2d8zA12 GLY 66 HA3 -0.02 0.06 0.29 -0.51 4.01 3.84 2d8zA12 PRO 67 HA -0.01 0.08 0.41 -0.51 4.44 4.40 2d8zA12 PRO 67 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 2d8zA12 PRO 67 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2d8zA12 PRO 67 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 2d8zA12 PRO 67 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2d8zA12 PRO 67 HD2 -0.01 0.12 0.12 -0.04 3.68 3.87 2d8zA12 PRO 67 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 2d8zA12 SER 68 H -0.01 0.36 0.28 -0.55 8.46 8.53 2d8zA12 SER 68 HA -0.01 0.06 0.36 -0.75 4.49 4.14 2d8zA12 SER 68 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 2d8zA12 SER 68 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 2d8zA12 SER 69 H -0.01 0.48 0.24 -0.55 8.46 8.62 2d8zA12 SER 69 HA -0.01 0.10 0.87 -0.75 4.49 4.70 2d8zA12 SER 69 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 2d8zA12 SER 69 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2d8zA12 GLY 70 H -0.00 0.16 -0.04 -0.55 8.43 8.00 2d8zA12 GLY 70 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2d8zA12 GLY 70 HA3 0.00 0.26 0.76 -0.51 4.01 4.52