============================================================================= 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 -0.785 -3.401 -2.467 -99.200 -91.000 TRP 27 1.040 -5.299 -0.607 -0.762 -99.200 -91.000 TRP6 27 1.020 -4.352 -0.608 1.399 -99.200 -91.000 HIS 28 0.900 -10.630 5.788 1.736 -99.200 -91.000 PHE 32 1.000 -1.124 1.864 -2.382 -99.200 -91.000 PHE 46 1.000 3.087 1.312 -5.343 -99.200 -91.000 PHE 52 1.000 3.439 -5.273 6.254 -99.200 -91.000 TYR 54 0.840 7.872 -1.175 4.193 -99.200 -91.000 PHE 59 1.000 14.372 -0.670 -1.580 -99.200 -91.000 TYR 63 0.840 13.551 -3.969 4.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8zA2 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2d8zA2 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.61 2d8zA2 SER 2 H -0.01 0.20 -0.01 -0.55 8.46 8.09 2d8zA2 SER 2 HA -0.01 0.04 0.59 -0.75 4.49 4.36 2d8zA2 SER 2 HB2 -0.01 0.02 -0.00 -0.04 3.95 3.92 2d8zA2 SER 2 HB3 -0.01 0.08 -0.25 -0.04 3.93 3.71 2d8zA2 SER 3 H -0.01 0.12 0.08 -0.55 8.46 8.10 2d8zA2 SER 3 HA -0.01 -0.00 0.41 -0.75 4.49 4.14 2d8zA2 SER 3 HB2 -0.01 0.00 0.05 -0.04 3.95 3.96 2d8zA2 SER 3 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 2d8zA2 GLY 4 H -0.01 0.14 0.27 -0.55 8.43 8.28 2d8zA2 GLY 4 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.79 2d8zA2 GLY 4 HA3 -0.02 0.18 0.66 -0.51 4.01 4.32 2d8zA2 SER 5 H -0.02 0.26 0.15 -0.55 8.46 8.30 2d8zA2 SER 5 HA -0.02 0.10 0.52 -0.75 4.49 4.34 2d8zA2 SER 5 HB2 -0.02 -0.05 -0.15 -0.04 3.95 3.69 2d8zA2 SER 5 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 2d8zA2 SER 6 H -0.02 0.16 0.10 -0.55 8.46 8.16 2d8zA2 SER 6 HA -0.05 0.07 0.41 -0.75 4.49 4.17 2d8zA2 SER 6 HB2 -0.02 0.02 0.20 -0.04 3.95 4.11 2d8zA2 SER 6 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 2d8zA2 GLY 7 H -0.08 0.26 0.34 -0.55 8.43 8.40 2d8zA2 GLY 7 HA2 -0.10 -0.05 1.01 -0.51 4.01 4.37 2d8zA2 GLY 7 HA3 -0.09 0.07 0.15 -0.51 4.01 3.63 2d8zA2 CYS 8 H -0.32 0.32 0.16 -0.55 8.50 8.11 2d8zA2 CYS 8 HA -0.47 -0.01 0.08 -0.75 4.58 3.42 2d8zA2 CYS 8 HB2 -1.40 -0.01 0.05 -0.04 2.97 1.57 2d8zA2 CYS 8 HB3 -0.55 0.05 0.12 -0.04 2.97 2.55 2d8zA2 VAL 9 H -0.86 0.23 0.20 -0.55 8.24 7.26 2d8zA2 VAL 9 HA -0.32 0.25 0.80 -0.75 4.13 4.11 2d8zA2 VAL 9 HB -0.33 0.02 0.08 -0.04 2.12 1.85 2d8zA2 VAL 9 HG13 -0.23 0.03 0.04 -0.04 0.97 0.76 2d8zA2 VAL 9 HG23 -1.32 -0.06 0.06 -0.04 0.95 -0.41 2d8zA2 GLN 10 H -0.97 -0.09 0.10 -0.55 8.47 6.96 2d8zA2 GLN 10 HA -0.34 0.18 0.43 -0.75 4.36 3.87 2d8zA2 GLN 10 HB2 -0.51 0.02 0.12 -0.04 2.15 1.74 2d8zA2 GLN 10 HB3 -0.13 -0.23 0.18 -0.04 2.02 1.79 2d8zA2 GLN 10 HG2 0.23 0.01 0.04 -0.04 2.40 2.65 2d8zA2 GLN 10 HG3 0.06 0.06 -0.18 -0.04 2.39 2.28 2d8zA2 GLN 10 HE21 0.39 0.15 0.06 -0.04 6.97 7.53 2d8zA2 GLN 10 HE22 0.35 -0.01 0.02 -0.04 7.69 8.01 2d8zA2 CYS 11 H -0.13 -0.08 -0.05 -0.55 8.50 7.70 2d8zA2 CYS 11 HA -0.03 0.25 0.64 -0.75 4.58 4.69 2d8zA2 CYS 11 HB2 0.02 0.08 0.02 -0.04 2.97 3.05 2d8zA2 CYS 11 HB3 0.04 -0.01 0.01 -0.04 2.97 2.97 2d8zA2 LYS 12 H -0.18 -0.19 -0.65 -0.55 8.42 6.84 2d8zA2 LYS 12 HA -0.14 0.37 0.24 -0.75 4.32 4.04 2d8zA2 LYS 12 HB2 -0.05 0.19 0.28 -0.04 1.87 2.26 2d8zA2 LYS 12 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.77 2d8zA2 LYS 12 HG2 -0.08 -0.02 -0.76 -0.04 1.46 0.56 2d8zA2 LYS 12 HG3 -0.05 -0.05 -0.12 -0.04 1.46 1.20 2d8zA2 LYS 12 HD2 -0.16 -0.07 -0.02 -0.04 1.69 1.39 2d8zA2 LYS 12 HD3 -0.10 0.10 -0.00 -0.04 1.68 1.63 2d8zA2 LYS 12 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.84 2d8zA2 LYS 12 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.87 2d8zA2 LYS 13 H -0.10 -0.07 -0.07 -0.55 8.42 7.63 2d8zA2 LYS 13 HA 0.00 0.28 0.86 -0.75 4.32 4.71 2d8zA2 LYS 13 HB2 0.20 -0.19 -0.08 -0.04 1.87 1.75 2d8zA2 LYS 13 HB3 0.14 0.11 0.01 -0.04 1.79 2.01 2d8zA2 LYS 13 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.31 2d8zA2 LYS 13 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2d8zA2 LYS 13 HD2 -0.00 0.28 -0.26 -0.04 1.69 1.66 2d8zA2 LYS 13 HD3 0.00 -0.27 -1.23 -0.04 1.68 0.14 2d8zA2 LYS 13 HE2 0.01 -0.10 -0.11 -0.04 2.99 2.75 2d8zA2 LYS 13 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.81 2d8zA2 PRO 14 HA -0.01 0.09 0.42 -0.51 4.44 4.43 2d8zA2 PRO 14 HB2 0.02 0.02 -0.11 -0.04 2.28 2.18 2d8zA2 PRO 14 HB3 0.00 0.07 0.02 -0.04 2.02 2.07 2d8zA2 PRO 14 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 2d8zA2 PRO 14 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2d8zA2 PRO 14 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 2d8zA2 PRO 14 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 2d8zA2 ILE 15 H 0.01 0.39 0.18 -0.55 8.25 8.28 2d8zA2 ILE 15 HA 0.21 0.11 0.94 -0.75 4.18 4.68 2d8zA2 ILE 15 HB -0.00 0.16 0.13 -0.04 1.89 2.13 2d8zA2 ILE 15 HG12 -0.37 -0.01 -0.17 -0.04 1.49 0.90 2d8zA2 ILE 15 HG13 -0.15 -0.09 0.00 -0.04 1.21 0.94 2d8zA2 ILE 15 HG23 0.13 -0.03 -0.25 -0.04 0.93 0.74 2d8zA2 ILE 15 HD13 -0.20 -0.01 -0.25 -0.04 0.88 0.38 2d8zA2 THR 16 H 0.06 0.14 0.06 -0.55 8.28 8.00 2d8zA2 THR 16 HA 0.02 0.19 0.75 -0.75 4.39 4.60 2d8zA2 THR 16 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 2d8zA2 THR 16 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2d8zA2 THR 17 H 0.02 0.12 0.15 -0.55 8.28 8.03 2d8zA2 THR 17 HA 0.02 0.20 0.86 -0.75 4.39 4.72 2d8zA2 THR 17 HB 0.01 0.00 0.03 -0.04 4.32 4.32 2d8zA2 THR 17 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 2d8zA2 GLY 18 H 0.02 0.16 0.11 -0.55 8.43 8.18 2d8zA2 GLY 18 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 2d8zA2 GLY 18 HA3 0.03 0.06 0.48 -0.51 4.01 4.07 2d8zA2 GLY 19 H 0.04 0.20 0.13 -0.55 8.43 8.25 2d8zA2 GLY 19 HA2 0.10 0.01 0.87 -0.51 4.01 4.48 2d8zA2 GLY 19 HA3 0.06 0.05 0.22 -0.51 4.01 3.83 2d8zA2 VAL 20 H 0.04 0.64 0.34 -0.55 8.24 8.72 2d8zA2 VAL 20 HA -0.02 0.17 0.72 -0.75 4.13 4.25 2d8zA2 VAL 20 HB -0.12 0.02 0.16 -0.04 2.12 2.14 2d8zA2 VAL 20 HG13 0.03 -0.05 -0.40 -0.04 0.97 0.51 2d8zA2 VAL 20 HG23 -0.22 0.05 -0.28 -0.04 0.95 0.46 2d8zA2 THR 21 H -0.14 0.26 0.19 -0.55 8.28 8.04 2d8zA2 THR 21 HA 0.08 0.28 0.89 -0.75 4.39 4.89 2d8zA2 THR 21 HB -0.02 -0.03 -0.10 -0.04 4.32 4.13 2d8zA2 THR 21 HG23 0.03 -0.06 -0.26 -0.04 1.22 0.88 2d8zA2 TYR 22 H 0.16 0.75 0.18 -0.55 8.29 8.83 2d8zA2 TYR 22 HA -0.14 0.02 0.58 -0.75 4.56 4.27 2d8zA2 TYR 22 HB2 -0.97 0.12 -0.04 -0.04 3.06 2.12 2d8zA2 TYR 22 HB3 -1.12 -0.01 -0.14 -0.04 2.98 1.67 2d8zA2 TYR 22 HD2 0.15 0.01 -0.07 -0.04 7.15 7.20 2d8zA2 TYR 22 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 2d8zA2 ARG 23 H -0.30 0.16 0.11 -0.55 8.46 7.87 2d8zA2 ARG 23 HA -0.24 0.04 0.32 -0.75 4.34 3.71 2d8zA2 ARG 23 HB2 -0.50 0.17 -0.35 -0.04 1.90 1.18 2d8zA2 ARG 23 HB3 -0.12 0.04 0.26 -0.04 1.80 1.94 2d8zA2 ARG 23 HG2 -0.36 0.05 -0.03 -0.04 1.67 1.29 2d8zA2 ARG 23 HG3 -0.24 0.02 0.04 -0.04 1.67 1.44 2d8zA2 ARG 23 HD2 -0.57 -0.07 0.06 -0.04 3.22 2.59 2d8zA2 ARG 23 HD3 -2.20 -0.02 -0.13 -0.04 3.22 0.84 2d8zA2 GLU 24 H -0.06 -0.00 -0.11 -0.55 8.60 7.89 2d8zA2 GLU 24 HA -0.01 -0.02 0.22 -0.75 4.29 3.73 2d8zA2 GLU 24 HB2 -0.01 0.30 0.08 -0.04 2.09 2.42 2d8zA2 GLU 24 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 2d8zA2 GLU 24 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.23 2d8zA2 GLU 24 HG3 -0.04 -0.09 -0.30 -0.04 2.34 1.87 2d8zA2 GLN 25 H 0.09 -0.09 -0.43 -0.55 8.47 7.49 2d8zA2 GLN 25 HA 0.03 0.19 0.72 -0.75 4.36 4.55 2d8zA2 GLN 25 HB2 0.35 0.20 -0.04 -0.04 2.15 2.62 2d8zA2 GLN 25 HB3 0.09 0.01 0.01 -0.04 2.02 2.08 2d8zA2 GLN 25 HG2 0.02 0.00 0.08 -0.04 2.40 2.46 2d8zA2 GLN 25 HG3 0.07 0.14 -0.39 -0.04 2.39 2.16 2d8zA2 GLN 25 HE21 0.33 0.08 -0.02 -0.04 6.97 7.33 2d8zA2 GLN 25 HE22 0.20 -0.06 -0.01 -0.04 7.69 7.79 2d8zA2 PRO 26 HA 0.03 0.22 0.55 -0.51 4.44 4.72 2d8zA2 PRO 26 HB2 -0.17 -0.08 -0.36 -0.04 2.28 1.63 2d8zA2 PRO 26 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.88 2d8zA2 PRO 26 HG2 -0.22 0.16 -0.09 -0.04 2.03 1.84 2d8zA2 PRO 26 HG3 -0.11 -0.04 -0.05 -0.04 2.03 1.80 2d8zA2 PRO 26 HD2 -0.09 0.15 0.21 -0.04 3.68 3.92 2d8zA2 PRO 26 HD3 -0.04 0.14 0.11 -0.04 3.65 3.82 2d8zA2 TRP 27 H 0.04 0.62 0.25 -0.55 7.97 8.33 2d8zA2 TRP 27 HA -0.15 -0.13 0.65 -0.75 4.62 4.25 2d8zA2 TRP 27 HB2 -0.41 0.01 -0.34 -0.04 3.23 2.45 2d8zA2 TRP 27 HB3 -0.12 -0.02 -0.11 -0.04 3.23 2.94 2d8zA2 TRP 27 HD1 -0.13 0.15 -0.56 -0.04 7.22 6.64 2d8zA2 TRP 27 HE1 0.17 0.14 -0.07 -0.04 10.20 10.40 2d8zA2 TRP 27 HE3 0.11 -0.13 -0.22 -0.04 7.59 7.31 2d8zA2 TRP 27 HZ2 0.08 0.07 -0.06 -0.04 7.44 7.49 2d8zA2 TRP 27 HZ3 0.04 0.10 -0.05 -0.04 7.13 7.18 2d8zA2 TRP 27 HH2 0.02 0.05 -0.04 -0.04 7.19 7.18 2d8zA2 HIS 28 H 0.07 0.06 0.19 -0.55 8.41 8.18 2d8zA2 HIS 28 HA 0.06 0.25 0.66 -0.75 4.63 4.84 2d8zA2 HIS 28 HB2 0.07 -0.05 0.23 -0.04 3.26 3.47 2d8zA2 HIS 28 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 2d8zA2 HIS 28 HD2 0.01 0.10 0.07 -0.04 6.97 7.09 2d8zA2 HIS 28 HE1 -0.04 0.02 -0.11 -0.04 7.75 7.58 2d8zA2 LYS 29 H 0.17 0.48 0.25 -0.55 8.42 8.77 2d8zA2 LYS 29 HA 0.13 0.10 0.28 -0.75 4.32 4.07 2d8zA2 LYS 29 HB2 0.07 0.15 -0.05 -0.04 1.87 2.00 2d8zA2 LYS 29 HB3 0.06 0.04 -0.02 -0.04 1.79 1.83 2d8zA2 LYS 29 HG2 0.05 -0.06 0.08 -0.04 1.46 1.49 2d8zA2 LYS 29 HG3 0.06 0.03 -0.04 -0.04 1.46 1.47 2d8zA2 LYS 29 HD2 0.03 0.03 -0.01 -0.04 1.69 1.71 2d8zA2 LYS 29 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2d8zA2 LYS 29 HE2 0.04 0.05 -0.05 -0.04 2.99 2.99 2d8zA2 LYS 29 HE3 0.04 -0.06 -0.14 -0.04 2.99 2.80 2d8zA2 GLU 30 H 0.16 -0.14 -0.76 -0.55 8.60 7.31 2d8zA2 GLU 30 HA 0.06 0.22 0.82 -0.75 4.29 4.64 2d8zA2 GLU 30 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 2d8zA2 GLU 30 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2d8zA2 GLU 30 HG2 0.03 0.06 -0.27 -0.04 2.34 2.11 2d8zA2 GLU 30 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2d8zA2 CYS 31 H 0.24 -0.03 -0.13 -0.55 8.50 8.03 2d8zA2 CYS 31 HA 0.18 0.24 0.69 -0.75 4.58 4.94 2d8zA2 CYS 31 HB2 0.33 -0.18 0.23 -0.04 2.97 3.30 2d8zA2 CYS 31 HB3 0.31 0.04 0.08 -0.04 2.97 3.37 2d8zA2 PHE 32 H 0.36 0.52 -0.06 -0.55 8.34 8.61 2d8zA2 PHE 32 HA -0.17 0.15 0.40 -0.75 4.62 4.24 2d8zA2 PHE 32 HB2 0.09 -0.06 -0.10 -0.04 3.15 3.04 2d8zA2 PHE 32 HB3 -0.10 -0.05 -0.04 -0.04 3.06 2.82 2d8zA2 PHE 32 HD2 -0.91 -0.01 -0.15 -0.04 7.28 6.17 2d8zA2 PHE 32 HE2 -1.52 0.05 -0.07 -0.04 7.38 5.80 2d8zA2 PHE 32 HZ -0.55 -0.03 -0.07 -0.04 7.32 6.63 2d8zA2 VAL 33 H -0.00 0.67 -0.71 -0.55 8.24 7.65 2d8zA2 VAL 33 HA -0.17 0.08 0.51 -0.75 4.13 3.80 2d8zA2 VAL 33 HB -0.05 -0.31 -0.92 -0.04 2.12 0.80 2d8zA2 VAL 33 HG13 0.01 0.01 -0.43 -0.04 0.97 0.52 2d8zA2 VAL 33 HG23 -0.00 0.13 -0.16 -0.04 0.95 0.88 2d8zA2 CYS 34 H -0.10 0.19 0.08 -0.55 8.50 8.12 2d8zA2 CYS 34 HA -0.20 0.22 0.40 -0.75 4.58 4.25 2d8zA2 CYS 34 HB2 -0.04 0.23 0.24 -0.04 2.97 3.35 2d8zA2 CYS 34 HB3 -0.03 -0.29 0.20 -0.04 2.97 2.81 2d8zA2 THR 35 H -0.21 0.14 0.37 -0.55 8.28 8.02 2d8zA2 THR 35 HA -0.11 0.31 0.87 -0.75 4.39 4.71 2d8zA2 THR 35 HB -0.63 -0.05 0.06 -0.04 4.32 3.66 2d8zA2 THR 35 HG23 -0.22 0.02 0.11 -0.04 1.22 1.08 2d8zA2 ALA 36 H 0.03 -0.25 0.13 -0.55 8.40 7.76 2d8zA2 ALA 36 HA 0.03 0.35 0.95 -0.75 4.34 4.91 2d8zA2 ALA 36 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 2d8zA2 CYS 37 H 0.02 -0.25 0.12 -0.55 8.50 7.84 2d8zA2 CYS 37 HA 0.00 0.36 0.85 -0.75 4.58 5.04 2d8zA2 CYS 37 HB2 0.01 0.11 0.07 -0.04 2.97 3.12 2d8zA2 CYS 37 HB3 0.02 0.03 -0.03 -0.04 2.97 2.94 2d8zA2 ARG 38 H -0.02 -0.22 -0.26 -0.55 8.46 7.42 2d8zA2 ARG 38 HA -0.04 0.37 0.19 -0.75 4.34 4.10 2d8zA2 ARG 38 HB2 -0.00 0.18 0.00 -0.04 1.90 2.04 2d8zA2 ARG 38 HB3 -0.00 0.02 0.10 -0.04 1.80 1.88 2d8zA2 ARG 38 HG2 -0.01 -0.13 -0.56 -0.04 1.67 0.93 2d8zA2 ARG 38 HG3 0.00 0.03 -0.18 -0.04 1.67 1.48 2d8zA2 ARG 38 HD2 -0.02 0.31 -0.01 -0.04 3.22 3.46 2d8zA2 ARG 38 HD3 -0.01 0.01 -0.13 -0.04 3.22 3.05 2d8zA2 LYS 39 H -0.03 -0.14 -0.03 -0.55 8.42 7.66 2d8zA2 LYS 39 HA -0.01 0.27 0.84 -0.75 4.32 4.66 2d8zA2 LYS 39 HB2 -0.01 -0.19 0.07 -0.04 1.87 1.70 2d8zA2 LYS 39 HB3 -0.01 0.13 -0.05 -0.04 1.79 1.82 2d8zA2 LYS 39 HG2 0.00 0.09 -0.00 -0.04 1.46 1.50 2d8zA2 LYS 39 HG3 0.00 0.07 -0.21 -0.04 1.46 1.28 2d8zA2 LYS 39 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2d8zA2 LYS 39 HD3 0.01 -0.14 -0.01 -0.04 1.68 1.50 2d8zA2 LYS 39 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2d8zA2 LYS 39 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2d8zA2 GLN 40 H -0.01 0.20 0.14 -0.55 8.47 8.26 2d8zA2 GLN 40 HA -0.03 0.07 0.21 -0.75 4.36 3.85 2d8zA2 GLN 40 HB2 0.00 -0.04 0.17 -0.04 2.15 2.24 2d8zA2 GLN 40 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2d8zA2 GLN 40 HG2 0.02 0.09 0.12 -0.04 2.40 2.59 2d8zA2 GLN 40 HG3 0.01 -0.01 0.16 -0.04 2.39 2.50 2d8zA2 GLN 40 HE21 0.03 0.02 0.05 -0.04 6.97 7.02 2d8zA2 GLN 40 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2d8zA2 LEU 41 H -0.13 0.45 0.13 -0.55 8.37 8.27 2d8zA2 LEU 41 HA -0.07 0.14 0.72 -0.75 4.35 4.38 2d8zA2 LEU 41 HB2 -0.80 0.23 0.05 -0.04 1.64 1.08 2d8zA2 LEU 41 HB3 -0.33 -0.07 0.00 -0.04 1.64 1.21 2d8zA2 LEU 41 HG -0.27 0.04 -0.09 -0.04 1.64 1.28 2d8zA2 LEU 41 HD13 -0.47 -0.01 -0.51 -0.04 0.93 -0.10 2d8zA2 LEU 41 HD23 -0.06 -0.05 -0.13 -0.04 0.89 0.61 2d8zA2 SER 42 H 0.00 -0.03 -0.32 -0.55 8.46 7.56 2d8zA2 SER 42 HA 0.07 0.19 0.65 -0.75 4.49 4.64 2d8zA2 SER 42 HB2 0.05 -0.08 0.10 -0.04 3.95 3.98 2d8zA2 SER 42 HB3 0.05 0.04 -0.04 -0.04 3.93 3.95 2d8zA2 GLY 43 H 0.03 -0.03 0.01 -0.55 8.43 7.89 2d8zA2 GLY 43 HA2 0.04 0.14 0.56 -0.51 4.01 4.24 2d8zA2 GLY 43 HA3 0.03 -0.03 0.29 -0.51 4.01 3.79 2d8zA2 GLN 44 H 0.03 -0.04 -0.09 -0.55 8.47 7.82 2d8zA2 GLN 44 HA 0.04 0.09 0.49 -0.75 4.36 4.23 2d8zA2 GLN 44 HB2 0.04 -0.07 0.14 -0.04 2.15 2.21 2d8zA2 GLN 44 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 2d8zA2 GLN 44 HG2 0.01 0.01 0.09 -0.04 2.40 2.46 2d8zA2 GLN 44 HG3 0.04 0.18 -0.27 -0.04 2.39 2.30 2d8zA2 GLN 44 HE21 0.02 -0.12 -0.02 -0.04 6.97 6.81 2d8zA2 GLN 44 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 2d8zA2 ARG 45 H 0.06 0.03 0.13 -0.55 8.46 8.12 2d8zA2 ARG 45 HA 0.14 0.19 0.48 -0.75 4.34 4.40 2d8zA2 ARG 45 HB2 0.04 -0.09 0.13 -0.04 1.90 1.94 2d8zA2 ARG 45 HB3 0.02 0.04 0.03 -0.04 1.80 1.84 2d8zA2 ARG 45 HG2 0.03 0.06 0.05 -0.04 1.67 1.78 2d8zA2 ARG 45 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2d8zA2 ARG 45 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2d8zA2 ARG 45 HD3 0.01 0.03 0.02 -0.04 3.22 3.25 2d8zA2 PHE 46 H 0.12 0.28 0.21 -0.55 8.34 8.40 2d8zA2 PHE 46 HA -0.05 -0.01 0.66 -0.75 4.62 4.46 2d8zA2 PHE 46 HB2 -0.18 -0.13 -0.06 -0.04 3.15 2.73 2d8zA2 PHE 46 HB3 -0.10 0.18 -0.28 -0.04 3.06 2.82 2d8zA2 PHE 46 HD2 -0.08 -0.05 -0.09 -0.04 7.28 7.02 2d8zA2 PHE 46 HE2 0.18 -0.01 -0.04 -0.04 7.38 7.47 2d8zA2 PHE 46 HZ 0.22 -0.02 -0.01 -0.04 7.32 7.47 2d8zA2 THR 47 H -0.01 0.20 0.02 -0.55 8.28 7.93 2d8zA2 THR 47 HA -0.49 0.10 0.61 -0.75 4.39 3.85 2d8zA2 THR 47 HB -0.29 0.11 -0.05 -0.04 4.32 4.05 2d8zA2 THR 47 HG23 -0.28 -0.04 -0.06 -0.04 1.22 0.80 2d8zA2 ALA 48 H -0.13 0.18 0.09 -0.55 8.40 7.99 2d8zA2 ALA 48 HA 0.12 -0.00 0.76 -0.75 4.34 4.46 2d8zA2 ALA 48 HB3 0.15 0.04 -0.13 -0.04 1.41 1.42 2d8zA2 ARG 49 H 0.28 0.16 0.18 -0.55 8.46 8.52 2d8zA2 ARG 49 HA -0.03 0.19 0.65 -0.75 4.34 4.39 2d8zA2 ARG 49 HB2 0.20 -0.02 0.10 -0.04 1.90 2.14 2d8zA2 ARG 49 HB3 0.17 -0.10 0.11 -0.04 1.80 1.94 2d8zA2 ARG 49 HG2 -0.18 0.05 0.05 -0.04 1.67 1.55 2d8zA2 ARG 49 HG3 -0.76 -0.02 0.01 -0.04 1.67 0.86 2d8zA2 ARG 49 HD2 -0.56 0.02 -0.04 -0.04 3.22 2.60 2d8zA2 ARG 49 HD3 -0.08 -0.06 -0.14 -0.04 3.22 2.90 2d8zA2 ASP 50 H 0.22 -0.10 0.10 -0.55 8.40 8.08 2d8zA2 ASP 50 HA 0.05 0.29 0.87 -0.75 4.63 5.08 2d8zA2 ASP 50 HB2 0.10 0.04 -0.10 -0.04 2.71 2.71 2d8zA2 ASP 50 HB3 0.19 -0.14 0.12 -0.04 2.70 2.83 2d8zA2 ASP 51 H 0.20 -0.15 0.21 -0.55 8.40 8.11 2d8zA2 ASP 51 HA -0.01 0.27 0.87 -0.75 4.63 5.00 2d8zA2 ASP 51 HB2 -0.11 0.05 -0.11 -0.04 2.71 2.50 2d8zA2 ASP 51 HB3 -0.63 -0.06 0.07 -0.04 2.70 2.04 2d8zA2 PHE 52 H 0.26 -0.11 0.20 -0.55 8.34 8.14 2d8zA2 PHE 52 HA -0.09 0.25 0.64 -0.75 4.62 4.66 2d8zA2 PHE 52 HB2 -0.15 -0.05 0.01 -0.04 3.15 2.91 2d8zA2 PHE 52 HB3 -0.28 0.05 0.14 -0.04 3.06 2.94 2d8zA2 PHE 52 HD2 0.11 -0.05 0.07 -0.04 7.28 7.38 2d8zA2 PHE 52 HE2 0.10 0.04 0.01 -0.04 7.38 7.48 2d8zA2 PHE 52 HZ 0.08 0.05 -0.00 -0.04 7.32 7.40 2d8zA2 ALA 53 H -0.26 0.24 0.13 -0.55 8.40 7.96 2d8zA2 ALA 53 HA -0.03 0.13 0.81 -0.75 4.34 4.51 2d8zA2 ALA 53 HB3 -0.34 0.04 -0.11 -0.04 1.41 0.96 2d8zA2 TYR 54 H 0.12 0.52 0.11 -0.55 8.29 8.49 2d8zA2 TYR 54 HA 0.03 -0.08 0.98 -0.75 4.56 4.74 2d8zA2 TYR 54 HB2 0.18 0.13 0.08 -0.04 3.06 3.41 2d8zA2 TYR 54 HB3 0.14 -0.04 -0.02 -0.04 2.98 3.02 2d8zA2 TYR 54 HD2 0.11 -0.07 -0.06 -0.04 7.15 7.09 2d8zA2 TYR 54 HE2 0.12 -0.00 -0.11 -0.04 6.85 6.81 2d8zA2 CYS 55 H 0.10 -0.00 0.17 -0.55 8.50 8.22 2d8zA2 CYS 55 HA 0.08 0.19 0.50 -0.75 4.58 4.60 2d8zA2 CYS 55 HB2 0.05 0.12 0.11 -0.04 2.97 3.21 2d8zA2 CYS 55 HB3 0.03 0.08 0.14 -0.04 2.97 3.18 2d8zA2 LEU 56 H 0.07 0.26 0.12 -0.55 8.37 8.29 2d8zA2 LEU 56 HA 0.23 0.11 0.30 -0.75 4.35 4.23 2d8zA2 LEU 56 HB2 0.07 -0.06 0.10 -0.04 1.64 1.72 2d8zA2 LEU 56 HB3 0.12 0.07 -0.05 -0.04 1.64 1.74 2d8zA2 LEU 56 HG 0.03 0.04 0.01 -0.04 1.64 1.69 2d8zA2 LEU 56 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 2d8zA2 LEU 56 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2d8zA2 ASN 57 H 0.09 0.04 -0.35 -0.55 8.53 7.76 2d8zA2 ASN 57 HA 0.06 0.11 0.28 -0.75 4.76 4.46 2d8zA2 ASN 57 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 2d8zA2 ASN 57 HB3 0.05 -0.18 0.07 -0.04 2.79 2.69 2d8zA2 ASN 57 HD21 0.03 -0.12 -0.10 -0.04 7.03 6.80 2d8zA2 ASN 57 HD22 0.01 0.07 -0.11 -0.04 7.74 7.68 2d8zA2 CYS 58 H 0.09 0.01 -0.07 -0.55 8.50 7.99 2d8zA2 CYS 58 HA 0.03 0.11 0.34 -0.75 4.58 4.30 2d8zA2 CYS 58 HB2 0.18 -0.06 0.14 -0.04 2.97 3.19 2d8zA2 CYS 58 HB3 0.12 0.03 0.01 -0.04 2.97 3.09 2d8zA2 PHE 59 H 0.27 0.67 -0.35 -0.55 8.34 8.37 2d8zA2 PHE 59 HA 0.12 -0.06 0.33 -0.75 4.62 4.27 2d8zA2 PHE 59 HB2 0.11 0.03 -0.11 -0.04 3.15 3.14 2d8zA2 PHE 59 HB3 0.06 0.12 -0.01 -0.04 3.06 3.18 2d8zA2 PHE 59 HD2 0.03 -0.03 -0.01 -0.04 7.28 7.23 2d8zA2 PHE 59 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.23 2d8zA2 PHE 59 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 2d8zA2 CYS 60 H 0.05 0.70 -0.25 -0.55 8.50 8.45 2d8zA2 CYS 60 HA -0.42 0.00 0.66 -0.75 4.58 4.06 2d8zA2 CYS 60 HB2 -0.01 0.17 0.13 -0.04 2.97 3.22 2d8zA2 CYS 60 HB3 -0.08 -0.12 0.24 -0.04 2.97 2.96 2d8zA2 ASP 61 H -0.09 0.31 -0.65 -0.55 8.40 7.42 2d8zA2 ASP 61 HA -0.07 0.16 0.82 -0.75 4.63 4.79 2d8zA2 ASP 61 HB2 -0.03 0.04 -0.17 -0.04 2.71 2.52 2d8zA2 ASP 61 HB3 -0.04 -0.09 0.13 -0.04 2.70 2.67 2d8zA2 LEU 62 H -0.12 0.56 0.25 -0.55 8.37 8.50 2d8zA2 LEU 62 HA -0.21 0.09 0.51 -0.75 4.35 3.99 2d8zA2 LEU 62 HB2 -0.65 -0.07 0.12 -0.04 1.64 1.00 2d8zA2 LEU 62 HB3 -0.52 0.01 0.05 -0.04 1.64 1.14 2d8zA2 LEU 62 HG -0.12 0.12 0.09 -0.04 1.64 1.69 2d8zA2 LEU 62 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.48 2d8zA2 LEU 62 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 2d8zA2 TYR 63 H -0.15 0.09 0.08 -0.55 8.29 7.77 2d8zA2 TYR 63 HA -0.10 0.14 0.70 -0.75 4.56 4.55 2d8zA2 TYR 63 HB2 -0.23 0.02 0.19 -0.04 3.06 3.00 2d8zA2 TYR 63 HB3 -0.10 -0.00 0.03 -0.04 2.98 2.87 2d8zA2 TYR 63 HD2 -0.07 0.10 0.08 -0.04 7.15 7.22 2d8zA2 TYR 63 HE2 -0.18 -0.04 -0.01 -0.04 6.85 6.58 2d8zA2 ALA 64 H -0.13 0.11 0.06 -0.55 8.40 7.89 2d8zA2 ALA 64 HA -0.07 0.15 0.51 -0.75 4.34 4.18 2d8zA2 ALA 64 HB3 -0.20 -0.01 0.09 -0.04 1.41 1.25 2d8zA2 SER 65 H -0.06 0.09 -0.03 -0.55 8.46 7.91 2d8zA2 SER 65 HA -0.05 0.30 0.82 -0.75 4.49 4.80 2d8zA2 SER 65 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.89 2d8zA2 SER 65 HB3 -0.03 -0.01 0.16 -0.04 3.93 4.01 2d8zA2 GLY 66 H -0.07 0.30 -0.13 -0.55 8.43 7.98 2d8zA2 GLY 66 HA2 -0.04 0.03 0.43 -0.51 4.01 3.93 2d8zA2 GLY 66 HA3 -0.03 0.07 0.50 -0.51 4.01 4.05 2d8zA2 PRO 67 HA -0.02 0.14 0.34 -0.51 4.44 4.39 2d8zA2 PRO 67 HB2 -0.01 0.09 0.05 -0.04 2.28 2.36 2d8zA2 PRO 67 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 2d8zA2 PRO 67 HG2 -0.01 0.05 -0.03 -0.04 2.03 1.99 2d8zA2 PRO 67 HG3 -0.05 0.02 0.04 -0.04 2.03 2.01 2d8zA2 PRO 67 HD2 -0.05 0.11 0.21 -0.04 3.68 3.92 2d8zA2 PRO 67 HD3 -0.07 -0.01 0.13 -0.04 3.65 3.66 2d8zA2 SER 68 H -0.01 -0.04 -0.85 -0.55 8.46 7.01 2d8zA2 SER 68 HA 0.00 -0.01 0.27 -0.75 4.49 4.00 2d8zA2 SER 68 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.87 2d8zA2 SER 68 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 2d8zA2 SER 69 H -0.01 0.12 -0.23 -0.55 8.46 7.80 2d8zA2 SER 69 HA -0.00 -0.01 0.39 -0.75 4.49 4.11 2d8zA2 SER 69 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.90 2d8zA2 SER 69 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2d8zA2 GLY 70 H -0.00 0.06 0.09 -0.55 8.43 8.03 2d8zA2 GLY 70 HA2 -0.00 0.31 0.76 -0.51 4.01 4.57 2d8zA2 GLY 70 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72