============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 16 0.840 12.947 -5.949 2.085 -99.200 -91.000 TRP 26 1.040 8.306 7.502 -1.266 -99.200 -91.000 TRP6 26 1.020 6.645 6.811 -2.793 -99.200 -91.000 PHE 31 1.000 4.146 -6.441 -1.710 -99.200 -91.000 HIS 40 0.900 -1.779 -8.338 9.769 -99.200 -91.000 HIS 42 0.900 -2.342 -7.731 2.545 -99.200 -91.000 PHE 48 1.000 1.084 1.920 -9.309 -99.200 -91.000 HIS 67 0.900 -6.649 11.881 6.965 -99.200 -91.000 HIS 68 0.900 -8.177 6.981 12.039 -99.200 -91.000 HIS 69 0.900 -12.016 9.967 13.027 -99.200 -91.000 HIS 70 0.900 -16.224 11.751 4.431 -99.200 -91.000 HIS 71 0.900 -20.182 14.685 8.243 -99.200 -91.000 HIS 72 0.900 -24.058 7.206 10.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA8 ALA 1 HA 0.00 -0.06 0.16 -0.75 4.34 3.68 2jyeA8 ALA 1 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2jyeA8 MET 2 H -0.00 0.04 0.07 -0.55 8.47 8.03 2jyeA8 MET 2 HA -0.01 0.23 0.86 -0.75 4.52 4.84 2jyeA8 MET 2 HB2 -0.01 0.07 0.07 -0.04 2.15 2.23 2jyeA8 MET 2 HB3 -0.01 -0.08 0.19 -0.04 2.03 2.08 2jyeA8 MET 2 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2jyeA8 MET 2 HG3 -0.01 -0.02 -0.29 -0.04 2.56 2.21 2jyeA8 MET 2 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2jyeA8 ASP 3 H -0.02 0.12 0.14 -0.55 8.40 8.09 2jyeA8 ASP 3 HA -0.01 0.18 0.88 -0.75 4.63 4.92 2jyeA8 ASP 3 HB2 -0.03 -0.03 -0.04 -0.04 2.71 2.57 2jyeA8 ASP 3 HB3 -0.04 0.01 -0.09 -0.04 2.70 2.54 2jyeA8 VAL 4 H -0.03 0.31 0.01 -0.55 8.24 7.98 2jyeA8 VAL 4 HA -0.04 0.08 0.95 -0.75 4.13 4.36 2jyeA8 VAL 4 HB -0.01 0.33 0.18 -0.04 2.12 2.58 2jyeA8 VAL 4 HG13 -0.05 -0.04 0.07 -0.04 0.97 0.91 2jyeA8 VAL 4 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 2jyeA8 LYS 5 H -0.09 0.15 0.11 -0.55 8.42 8.04 2jyeA8 LYS 5 HA -0.11 0.18 0.84 -0.75 4.32 4.48 2jyeA8 LYS 5 HB2 -0.11 0.02 0.03 -0.04 1.87 1.77 2jyeA8 LYS 5 HB3 -0.11 -0.09 0.18 -0.04 1.79 1.73 2jyeA8 LYS 5 HG2 -0.06 0.08 -0.11 -0.04 1.46 1.32 2jyeA8 LYS 5 HG3 -0.07 -0.03 -0.61 -0.04 1.46 0.71 2jyeA8 LYS 5 HD2 -0.05 0.05 -0.19 -0.04 1.69 1.46 2jyeA8 LYS 5 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 2jyeA8 LYS 5 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.82 2jyeA8 LYS 5 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 2jyeA8 CYS 6 H -0.23 -0.04 0.11 -0.55 8.50 7.79 2jyeA8 CYS 6 HA -0.44 0.22 0.68 -0.75 4.58 4.29 2jyeA8 CYS 6 HB2 -0.55 -0.01 -0.27 -0.04 2.97 2.09 2jyeA8 CYS 6 HB3 -1.56 -0.05 0.01 -0.04 2.97 1.33 2jyeA8 ASP 7 H -0.45 0.03 0.14 -0.55 8.40 7.57 2jyeA8 ASP 7 HA -0.14 0.32 0.89 -0.75 4.63 4.94 2jyeA8 ASP 7 HB2 -0.18 -0.05 0.00 -0.04 2.71 2.44 2jyeA8 ASP 7 HB3 0.11 0.01 0.12 -0.04 2.70 2.90 2jyeA8 MET 8 H -0.14 -0.00 -0.24 -0.55 8.47 7.54 2jyeA8 MET 8 HA -0.06 0.04 0.26 -0.75 4.52 4.00 2jyeA8 MET 8 HB2 -0.03 0.14 -0.30 -0.04 2.15 1.92 2jyeA8 MET 8 HB3 -0.02 0.05 0.22 -0.04 2.03 2.24 2jyeA8 MET 8 HG2 -0.04 0.03 0.01 -0.04 2.63 2.59 2jyeA8 MET 8 HG3 -0.06 -0.07 -0.05 -0.04 2.56 2.34 2jyeA8 MET 8 HE3 -0.04 0.00 -0.04 -0.04 2.10 1.98 2jyeA8 GLU 9 H -0.06 -0.30 -0.25 -0.55 8.60 7.45 2jyeA8 GLU 9 HA 0.00 0.25 0.81 -0.75 4.29 4.60 2jyeA8 GLU 9 HB2 0.06 -0.05 -0.12 -0.04 2.09 1.94 2jyeA8 GLU 9 HB3 0.07 -0.02 -0.08 -0.04 1.99 1.92 2jyeA8 GLU 9 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 2jyeA8 GLU 9 HG3 0.02 0.05 0.10 -0.04 2.34 2.47 2jyeA8 VAL 10 H -0.02 -0.21 0.10 -0.55 8.24 7.56 2jyeA8 VAL 10 HA 0.01 0.26 0.64 -0.75 4.13 4.28 2jyeA8 VAL 10 HB 0.10 -0.03 -0.03 -0.04 2.12 2.12 2jyeA8 VAL 10 HG13 -0.05 -0.06 -0.25 -0.04 0.97 0.58 2jyeA8 VAL 10 HG23 0.04 0.06 -0.18 -0.04 0.95 0.84 2jyeA8 SER 11 H -0.04 0.20 -0.00 -0.55 8.46 8.08 2jyeA8 SER 11 HA -0.06 0.18 0.82 -0.75 4.49 4.67 2jyeA8 SER 11 HB2 -0.06 0.00 0.07 -0.04 3.95 3.92 2jyeA8 SER 11 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 2jyeA8 CYS 12 H -0.06 0.37 0.03 -0.55 8.50 8.30 2jyeA8 CYS 12 HA -0.12 0.14 0.70 -0.75 4.58 4.54 2jyeA8 CYS 12 HB2 0.01 0.03 -0.14 -0.04 2.97 2.83 2jyeA8 CYS 12 HB3 0.14 -0.06 -0.48 -0.04 2.97 2.53 2jyeA8 PRO 13 HA -0.01 -0.06 0.50 -0.51 4.44 4.35 2jyeA8 PRO 13 HB2 -0.01 -0.10 0.21 -0.04 2.28 2.33 2jyeA8 PRO 13 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 2jyeA8 PRO 13 HG2 -0.36 0.11 -0.05 -0.04 2.03 1.70 2jyeA8 PRO 13 HG3 -0.34 0.04 0.05 -0.04 2.03 1.74 2jyeA8 PRO 13 HD2 -0.91 0.03 0.17 -0.04 3.68 2.92 2jyeA8 PRO 13 HD3 -0.33 0.46 0.17 -0.04 3.65 3.91 2jyeA8 ASP 14 H 0.06 0.14 0.14 -0.55 8.40 8.19 2jyeA8 ASP 14 HA 0.08 0.02 0.43 -0.75 4.63 4.41 2jyeA8 ASP 14 HB2 0.06 0.02 0.02 -0.04 2.71 2.77 2jyeA8 ASP 14 HB3 0.05 0.07 0.13 -0.04 2.70 2.91 2jyeA8 GLY 15 H 0.09 0.13 0.19 -0.55 8.43 8.29 2jyeA8 GLY 15 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2jyeA8 GLY 15 HA3 -0.00 0.12 0.59 -0.51 4.01 4.21 2jyeA8 TYR 16 H 0.34 0.39 -0.69 -0.55 8.29 7.78 2jyeA8 TYR 16 HA 0.04 0.28 0.38 -0.75 4.56 4.50 2jyeA8 TYR 16 HB2 0.00 0.01 -0.26 -0.04 3.06 2.78 2jyeA8 TYR 16 HB3 -0.01 -0.13 -0.16 -0.04 2.98 2.64 2jyeA8 TYR 16 HD2 0.00 0.05 -0.42 -0.04 7.15 6.74 2jyeA8 TYR 16 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 2jyeA8 THR 17 H 0.05 0.10 0.25 -0.55 8.28 8.13 2jyeA8 THR 17 HA 0.07 0.21 0.85 -0.75 4.39 4.77 2jyeA8 THR 17 HB 0.29 0.07 -0.16 -0.04 4.32 4.47 2jyeA8 THR 17 HG23 -0.22 0.01 -0.26 -0.04 1.22 0.72 2jyeA8 CYS 18 H -0.00 0.13 0.13 -0.55 8.50 8.21 2jyeA8 CYS 18 HA 0.10 0.49 1.02 -0.75 4.58 5.43 2jyeA8 CYS 18 HB2 -0.13 -0.13 -0.10 -0.04 2.97 2.57 2jyeA8 CYS 18 HB3 -0.10 0.01 -0.18 -0.04 2.97 2.66 2jyeA8 CYS 19 H 0.20 0.59 0.29 -0.55 8.50 9.03 2jyeA8 CYS 19 HA 0.35 0.26 0.99 -0.75 4.58 5.43 2jyeA8 CYS 19 HB2 0.04 -0.08 -0.11 -0.04 2.97 2.78 2jyeA8 CYS 19 HB3 0.03 0.02 0.06 -0.04 2.97 3.05 2jyeA8 ARG 20 H -0.12 0.22 0.14 -0.55 8.46 8.15 2jyeA8 ARG 20 HA -0.70 0.03 0.48 -0.75 4.34 3.40 2jyeA8 ARG 20 HB2 -0.47 0.09 0.13 -0.04 1.90 1.61 2jyeA8 ARG 20 HB3 -0.49 -0.11 0.01 -0.04 1.80 1.18 2jyeA8 ARG 20 HG2 -3.58 -0.04 -0.03 -0.04 1.67 -2.02 2jyeA8 ARG 20 HG3 -1.03 0.04 -0.00 -0.04 1.67 0.63 2jyeA8 ARG 20 HD2 -0.68 -0.13 -0.00 -0.04 3.22 2.36 2jyeA8 ARG 20 HD3 -1.68 -0.01 -0.24 -0.04 3.22 1.24 2jyeA8 LEU 21 H -0.28 0.45 0.32 -0.55 8.37 8.32 2jyeA8 LEU 21 HA -0.10 0.32 0.87 -0.75 4.35 4.69 2jyeA8 LEU 21 HB2 -0.08 -0.08 -0.03 -0.04 1.64 1.40 2jyeA8 LEU 21 HB3 -0.06 0.04 0.13 -0.04 1.64 1.71 2jyeA8 LEU 21 HG -0.04 0.03 -0.25 -0.04 1.64 1.34 2jyeA8 LEU 21 HD13 -0.00 0.01 -0.26 -0.04 0.93 0.64 2jyeA8 LEU 21 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 2jyeA8 GLN 22 H -0.24 0.09 -0.01 -0.55 8.47 7.76 2jyeA8 GLN 22 HA -0.15 0.02 0.35 -0.75 4.36 3.83 2jyeA8 GLN 22 HB2 -0.12 0.22 -0.37 -0.04 2.15 1.84 2jyeA8 GLN 22 HB3 -0.09 0.02 0.07 -0.04 2.02 1.97 2jyeA8 GLN 22 HG2 -0.12 0.04 -0.04 -0.04 2.40 2.25 2jyeA8 GLN 22 HG3 -0.08 -0.04 0.05 -0.04 2.39 2.28 2jyeA8 GLN 22 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 2jyeA8 GLN 22 HE22 -0.10 0.02 -0.07 -0.04 7.69 7.50 2jyeA8 SER 23 H -0.10 0.14 -1.20 -0.55 8.46 6.74 2jyeA8 SER 23 HA -0.05 0.16 0.43 -0.75 4.49 4.27 2jyeA8 SER 23 HB2 -0.06 0.05 0.01 -0.04 3.95 3.91 2jyeA8 SER 23 HB3 -0.04 -0.01 0.10 -0.04 3.93 3.93 2jyeA8 GLY 24 H -0.11 0.16 -1.47 -0.55 8.43 6.47 2jyeA8 GLY 24 HA2 -0.08 0.01 0.22 -0.51 4.01 3.64 2jyeA8 GLY 24 HA3 -0.04 0.12 0.39 -0.51 4.01 3.97 2jyeA8 ALA 25 H -0.13 -0.05 -0.58 -0.55 8.40 7.09 2jyeA8 ALA 25 HA 0.03 0.18 0.66 -0.75 4.34 4.45 2jyeA8 ALA 25 HB3 0.03 0.03 -0.08 -0.04 1.41 1.35 2jyeA8 TRP 26 H 0.29 0.14 0.09 -0.55 7.97 7.94 2jyeA8 TRP 26 HA -0.02 0.13 0.75 -0.75 4.62 4.73 2jyeA8 TRP 26 HB2 -0.02 -0.09 -0.04 -0.04 3.23 3.04 2jyeA8 TRP 26 HB3 -0.02 0.05 -0.11 -0.04 3.23 3.10 2jyeA8 TRP 26 HD1 -0.01 0.00 -0.08 -0.04 7.22 7.10 2jyeA8 TRP 26 HE1 -0.01 0.09 -0.12 -0.04 10.20 10.12 2jyeA8 TRP 26 HE3 -0.03 -0.03 -0.58 -0.04 7.59 6.91 2jyeA8 TRP 26 HZ2 -0.00 0.04 -0.09 -0.04 7.44 7.35 2jyeA8 TRP 26 HZ3 -0.04 0.32 -0.17 -0.04 7.13 7.20 2jyeA8 TRP 26 HH2 -0.01 -0.03 -0.10 -0.04 7.19 7.01 2jyeA8 GLY 27 H 0.24 0.36 0.13 -0.55 8.43 8.62 2jyeA8 GLY 27 HA2 0.08 0.16 0.92 -0.51 4.01 4.66 2jyeA8 GLY 27 HA3 0.05 0.13 0.27 -0.51 4.01 3.95 2jyeA8 CYS 28 H 0.06 0.18 0.13 -0.55 8.50 8.31 2jyeA8 CYS 28 HA 0.08 0.49 0.99 -0.75 4.58 5.40 2jyeA8 CYS 28 HB2 0.09 -0.01 0.11 -0.04 2.97 3.13 2jyeA8 CYS 28 HB3 0.30 0.03 -0.07 -0.04 2.97 3.19 2jyeA8 CYS 29 H -0.02 0.46 0.30 -0.55 8.50 8.69 2jyeA8 CYS 29 HA -0.14 0.29 0.92 -0.75 4.58 4.90 2jyeA8 CYS 29 HB2 -0.42 -0.08 0.02 -0.04 2.97 2.45 2jyeA8 CYS 29 HB3 -0.91 -0.03 -0.09 -0.04 2.97 1.90 2jyeA8 PRO 30 HA -0.56 0.25 0.12 -0.51 4.44 3.73 2jyeA8 PRO 30 HB2 -0.51 0.02 0.16 -0.04 2.28 1.91 2jyeA8 PRO 30 HB3 -2.02 -0.01 -0.03 -0.04 2.02 -0.08 2jyeA8 PRO 30 HG2 -0.18 0.02 0.06 -0.04 2.03 1.89 2jyeA8 PRO 30 HG3 -0.19 0.01 0.06 -0.04 2.03 1.87 2jyeA8 PRO 30 HD2 -0.15 0.11 0.13 -0.04 3.68 3.74 2jyeA8 PRO 30 HD3 -0.08 0.24 0.11 -0.04 3.65 3.88 2jyeA8 PHE 31 H 0.27 0.38 -0.16 -0.55 8.34 8.28 2jyeA8 PHE 31 HA -0.10 0.21 0.84 -0.75 4.62 4.81 2jyeA8 PHE 31 HB2 -0.08 -0.10 0.01 -0.04 3.15 2.94 2jyeA8 PHE 31 HB3 -0.08 0.09 -0.22 -0.04 3.06 2.80 2jyeA8 PHE 31 HD2 -0.04 0.12 -0.16 -0.04 7.28 7.16 2jyeA8 PHE 31 HE2 0.03 0.05 -0.14 -0.04 7.38 7.28 2jyeA8 PHE 31 HZ 0.04 0.04 -0.31 -0.04 7.32 7.04 2jyeA8 THR 32 H -0.21 0.14 -0.03 -0.55 8.28 7.63 2jyeA8 THR 32 HA -0.18 0.22 0.90 -0.75 4.39 4.58 2jyeA8 THR 32 HB -0.13 0.01 0.22 -0.04 4.32 4.38 2jyeA8 THR 32 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.05 2jyeA8 GLN 33 H -1.23 0.15 -0.28 -0.55 8.47 6.56 2jyeA8 GLN 33 HA -0.65 -0.03 0.35 -0.75 4.36 3.27 2jyeA8 GLN 33 HB2 -0.22 0.24 -0.04 -0.04 2.15 2.09 2jyeA8 GLN 33 HB3 -0.15 0.00 0.04 -0.04 2.02 1.87 2jyeA8 GLN 33 HG2 -0.14 -0.02 -0.09 -0.04 2.40 2.11 2jyeA8 GLN 33 HG3 -0.09 0.01 -0.09 -0.04 2.39 2.19 2jyeA8 GLN 33 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2jyeA8 GLN 33 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 2jyeA8 ALA 34 H -0.10 0.22 0.15 -0.55 8.40 8.13 2jyeA8 ALA 34 HA 0.01 0.09 0.43 -0.75 4.34 4.12 2jyeA8 ALA 34 HB3 0.20 0.00 -0.03 -0.04 1.41 1.55 2jyeA8 VAL 35 H 0.23 0.11 0.21 -0.55 8.24 8.24 2jyeA8 VAL 35 HA 0.17 0.20 0.92 -0.75 4.13 4.67 2jyeA8 VAL 35 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 2jyeA8 VAL 35 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.90 2jyeA8 VAL 35 HG23 0.06 0.06 -0.09 -0.04 0.95 0.94 2jyeA8 CYS 36 H 0.14 0.20 -0.22 -0.55 8.50 8.07 2jyeA8 CYS 36 HA 0.09 0.13 0.11 -0.75 4.58 4.15 2jyeA8 CYS 36 HB2 0.10 0.02 0.06 -0.04 2.97 3.11 2jyeA8 CYS 36 HB3 0.05 0.02 0.04 -0.04 2.97 3.05 2jyeA8 CYS 37 H 0.06 -0.09 -1.26 -0.55 8.50 6.66 2jyeA8 CYS 37 HA 0.00 0.06 0.39 -0.75 4.58 4.28 2jyeA8 CYS 37 HB2 -0.02 -0.05 -0.03 -0.04 2.97 2.83 2jyeA8 CYS 37 HB3 -0.05 0.04 -0.06 -0.04 2.97 2.86 2jyeA8 GLU 38 H -0.01 0.05 0.09 -0.55 8.60 8.18 2jyeA8 GLU 38 HA 0.01 0.03 0.31 -0.75 4.29 3.88 2jyeA8 GLU 38 HB2 -0.02 0.16 -0.11 -0.04 2.09 2.08 2jyeA8 GLU 38 HB3 0.04 -0.12 0.11 -0.04 1.99 1.99 2jyeA8 GLU 38 HG2 -0.08 -0.07 -0.27 -0.04 2.34 1.88 2jyeA8 GLU 38 HG3 -0.08 0.01 -0.08 -0.04 2.34 2.16 2jyeA8 ASP 39 H 0.07 0.12 0.03 -0.55 8.40 8.08 2jyeA8 ASP 39 HA 0.05 0.20 0.68 -0.75 4.63 4.81 2jyeA8 ASP 39 HB2 0.01 -0.06 -0.13 -0.04 2.71 2.49 2jyeA8 ASP 39 HB3 0.00 -0.00 0.13 -0.04 2.70 2.78 2jyeA8 HIS 40 H 0.15 0.14 0.02 -0.55 8.41 8.17 2jyeA8 HIS 40 HA 0.03 0.15 0.59 -0.75 4.63 4.65 2jyeA8 HIS 40 HB2 0.09 0.00 -0.30 -0.04 3.26 3.02 2jyeA8 HIS 40 HB3 0.12 -0.08 0.00 -0.04 3.20 3.20 2jyeA8 HIS 40 HD2 0.00 0.01 -0.09 -0.04 6.97 6.86 2jyeA8 HIS 40 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2jyeA8 ILE 41 H 0.19 -0.11 0.18 -0.55 8.25 7.97 2jyeA8 ILE 41 HA -0.00 0.13 0.44 -0.75 4.18 4.00 2jyeA8 ILE 41 HB 0.07 0.09 -0.35 -0.04 1.89 1.65 2jyeA8 ILE 41 HG12 -0.02 0.05 0.13 -0.04 1.49 1.60 2jyeA8 ILE 41 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 2jyeA8 ILE 41 HG23 -0.25 -0.04 -0.21 -0.04 0.93 0.40 2jyeA8 ILE 41 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 2jyeA8 HIS 42 H 0.10 -0.18 0.14 -0.55 8.41 7.93 2jyeA8 HIS 42 HA 0.21 -0.02 0.30 -0.75 4.63 4.38 2jyeA8 HIS 42 HB2 0.07 0.18 0.06 -0.04 3.26 3.53 2jyeA8 HIS 42 HB3 0.13 0.24 0.23 -0.04 3.20 3.75 2jyeA8 HIS 42 HD2 0.09 -0.04 0.07 -0.04 6.97 7.04 2jyeA8 HIS 42 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 2jyeA8 CYS 43 H 0.40 0.11 -0.08 -0.55 8.50 8.39 2jyeA8 CYS 43 HA 0.02 0.10 0.30 -0.75 4.58 4.25 2jyeA8 CYS 43 HB2 -1.00 -0.03 -0.34 -0.04 2.97 1.57 2jyeA8 CYS 43 HB3 -0.32 -0.04 -0.18 -0.04 2.97 2.39 2jyeA8 CYS 44 H 0.07 0.28 0.06 -0.55 8.50 8.35 2jyeA8 CYS 44 HA 0.27 0.29 0.85 -0.75 4.58 5.23 2jyeA8 CYS 44 HB2 0.16 -0.23 -0.01 -0.04 2.97 2.85 2jyeA8 CYS 44 HB3 0.24 0.19 -0.02 -0.04 2.97 3.33 2jyeA8 PRO 45 HA -0.03 0.04 0.50 -0.51 4.44 4.44 2jyeA8 PRO 45 HB2 -0.18 0.01 0.05 -0.04 2.28 2.12 2jyeA8 PRO 45 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2jyeA8 PRO 45 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2jyeA8 PRO 45 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 2jyeA8 PRO 45 HD2 0.23 0.14 0.28 -0.04 3.68 4.28 2jyeA8 PRO 45 HD3 0.24 0.08 0.17 -0.04 3.65 4.10 2jyeA8 ALA 46 H -0.22 0.05 0.26 -0.55 8.40 7.95 2jyeA8 ALA 46 HA -0.24 0.02 0.42 -0.75 4.34 3.78 2jyeA8 ALA 46 HB3 -0.74 0.00 -0.07 -0.04 1.41 0.56 2jyeA8 GLY 47 H 0.05 0.10 0.11 -0.55 8.43 8.15 2jyeA8 GLY 47 HA2 0.41 0.12 0.57 -0.51 4.01 4.60 2jyeA8 GLY 47 HA3 0.32 -0.04 0.43 -0.51 4.01 4.21 2jyeA8 PHE 48 H 0.14 0.69 -0.62 -0.55 8.34 8.00 2jyeA8 PHE 48 HA 0.06 0.27 0.53 -0.75 4.62 4.72 2jyeA8 PHE 48 HB2 0.09 0.10 -0.05 -0.04 3.15 3.25 2jyeA8 PHE 48 HB3 0.06 -0.13 -0.16 -0.04 3.06 2.79 2jyeA8 PHE 48 HD2 0.07 -0.06 -0.44 -0.04 7.28 6.81 2jyeA8 PHE 48 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.26 2jyeA8 PHE 48 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 2jyeA8 THR 49 H 0.12 0.52 0.41 -0.55 8.28 8.79 2jyeA8 THR 49 HA 0.07 0.15 0.81 -0.75 4.39 4.67 2jyeA8 THR 49 HB 0.02 0.21 -0.13 -0.04 4.32 4.39 2jyeA8 THR 49 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.16 2jyeA8 CYS 50 H 0.02 0.14 0.03 -0.55 8.50 8.15 2jyeA8 CYS 50 HA 0.01 0.09 0.24 -0.75 4.58 4.16 2jyeA8 CYS 50 HB2 -0.00 0.04 -0.00 -0.04 2.97 2.96 2jyeA8 CYS 50 HB3 -0.00 -0.04 -0.22 -0.04 2.97 2.66 2jyeA8 ASP 51 H -0.01 0.10 0.32 -0.55 8.40 8.26 2jyeA8 ASP 51 HA -0.01 0.21 1.02 -0.75 4.63 5.09 2jyeA8 ASP 51 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 2jyeA8 ASP 51 HB3 -0.01 -0.12 0.13 -0.04 2.70 2.65 2jyeA8 THR 52 H -0.01 0.35 0.26 -0.55 8.28 8.32 2jyeA8 THR 52 HA -0.01 0.08 0.40 -0.75 4.39 4.11 2jyeA8 THR 52 HB -0.01 -0.02 0.22 -0.04 4.32 4.47 2jyeA8 THR 52 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 2jyeA8 GLN 53 H -0.02 0.03 -0.67 -0.55 8.47 7.27 2jyeA8 GLN 53 HA -0.02 0.02 0.07 -0.75 4.36 3.68 2jyeA8 GLN 53 HB2 -0.02 -0.12 -0.54 -0.04 2.15 1.43 2jyeA8 GLN 53 HB3 -0.02 0.11 0.03 -0.04 2.02 2.10 2jyeA8 GLN 53 HG2 -0.03 -0.10 -0.24 -0.04 2.40 1.99 2jyeA8 GLN 53 HG3 -0.04 0.13 -0.26 -0.04 2.39 2.18 2jyeA8 GLN 53 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2jyeA8 GLN 53 HE22 -0.02 0.02 0.01 -0.04 7.69 7.67 2jyeA8 LYS 54 H -0.01 0.10 -0.88 -0.55 8.42 7.07 2jyeA8 LYS 54 HA -0.02 0.22 0.84 -0.75 4.32 4.61 2jyeA8 LYS 54 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 2jyeA8 LYS 54 HB3 -0.01 -0.16 0.12 -0.04 1.79 1.69 2jyeA8 LYS 54 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.18 2jyeA8 LYS 54 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 2jyeA8 LYS 54 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2jyeA8 LYS 54 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2jyeA8 LYS 54 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2jyeA8 LYS 54 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2jyeA8 GLY 55 H -0.01 0.11 0.15 -0.55 8.43 8.13 2jyeA8 GLY 55 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2jyeA8 GLY 55 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 2jyeA8 THR 56 H -0.01 0.29 0.27 -0.55 8.28 8.28 2jyeA8 THR 56 HA -0.02 0.17 0.69 -0.75 4.39 4.48 2jyeA8 THR 56 HB -0.02 -0.14 0.17 -0.04 4.32 4.29 2jyeA8 THR 56 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 2jyeA8 CYS 57 H -0.01 0.22 0.20 -0.55 8.50 8.36 2jyeA8 CYS 57 HA 0.03 0.50 0.58 -0.75 4.58 4.94 2jyeA8 CYS 57 HB2 0.06 0.01 0.16 -0.04 2.97 3.16 2jyeA8 CYS 57 HB3 0.11 0.02 0.00 -0.04 2.97 3.06 2jyeA8 GLU 58 H -0.04 0.49 0.42 -0.55 8.60 8.93 2jyeA8 GLU 58 HA -0.58 0.09 0.64 -0.75 4.29 3.68 2jyeA8 GLU 58 HB2 -0.12 -0.04 0.05 -0.04 2.09 1.94 2jyeA8 GLU 58 HB3 -0.16 0.03 -0.10 -0.04 1.99 1.71 2jyeA8 GLU 58 HG2 -0.06 -0.03 -0.31 -0.04 2.34 1.90 2jyeA8 GLU 58 HG3 -0.04 0.24 -0.09 -0.04 2.34 2.41 2jyeA8 GLN 59 H -0.15 0.08 0.11 -0.55 8.47 7.97 2jyeA8 GLN 59 HA 0.24 0.14 0.41 -0.75 4.36 4.40 2jyeA8 GLN 59 HB2 0.04 -0.01 0.20 -0.04 2.15 2.34 2jyeA8 GLN 59 HB3 0.12 -0.01 0.08 -0.04 2.02 2.18 2jyeA8 GLN 59 HG2 0.14 -0.00 0.05 -0.04 2.40 2.55 2jyeA8 GLN 59 HG3 0.11 -0.03 0.06 -0.04 2.39 2.49 2jyeA8 GLN 59 HE21 0.04 0.00 0.04 -0.04 6.97 7.01 2jyeA8 GLN 59 HE22 0.00 0.00 0.03 -0.04 7.69 7.69 2jyeA8 LYS 60 H 0.14 0.53 0.54 -0.55 8.42 9.08 2jyeA8 LYS 60 HA 0.05 0.00 0.36 -0.75 4.32 3.98 2jyeA8 LYS 60 HB2 0.06 -0.01 -0.37 -0.04 1.87 1.51 2jyeA8 LYS 60 HB3 0.03 -0.12 0.21 -0.04 1.79 1.88 2jyeA8 LYS 60 HG2 0.04 0.05 0.09 -0.04 1.46 1.60 2jyeA8 LYS 60 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 2jyeA8 LYS 60 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 2jyeA8 LYS 60 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2jyeA8 LYS 60 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2jyeA8 LYS 60 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jyeA8 LEU 61 H 0.02 0.01 0.11 -0.55 8.37 7.96 2jyeA8 LEU 61 HA 0.01 -0.09 0.38 -0.75 4.35 3.90 2jyeA8 LEU 61 HB2 0.00 0.34 -0.39 -0.04 1.64 1.56 2jyeA8 LEU 61 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.49 2jyeA8 LEU 61 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 2jyeA8 LEU 61 HD13 0.01 -0.05 0.04 -0.04 0.93 0.88 2jyeA8 LEU 61 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 2jyeA8 ALA 62 H 0.00 0.01 0.09 -0.55 8.40 7.96 2jyeA8 ALA 62 HA -0.01 0.20 0.67 -0.75 4.34 4.45 2jyeA8 ALA 62 HB3 -0.00 0.07 -0.11 -0.04 1.41 1.32 2jyeA8 ALA 63 H 0.00 0.13 0.13 -0.55 8.40 8.11 2jyeA8 ALA 63 HA 0.00 0.07 0.39 -0.75 4.34 4.05 2jyeA8 ALA 63 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.35 2jyeA8 ALA 64 H -0.01 0.22 0.43 -0.55 8.40 8.48 2jyeA8 ALA 64 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2jyeA8 ALA 64 HB3 -0.02 -0.04 -0.03 -0.04 1.41 1.28 2jyeA8 LEU 65 H -0.03 0.03 -0.38 -0.55 8.37 7.44 2jyeA8 LEU 65 HA -0.05 0.02 0.35 -0.75 4.35 3.93 2jyeA8 LEU 65 HB2 -0.02 -0.10 0.01 -0.04 1.64 1.49 2jyeA8 LEU 65 HB3 -0.03 0.05 -0.13 -0.04 1.64 1.50 2jyeA8 LEU 65 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 2jyeA8 LEU 65 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2jyeA8 LEU 65 HD23 -0.04 0.06 -0.05 -0.04 0.89 0.83 2jyeA8 GLU 66 H -0.05 0.08 0.08 -0.55 8.60 8.16 2jyeA8 GLU 66 HA -0.05 0.24 0.78 -0.75 4.29 4.51 2jyeA8 GLU 66 HB2 -0.03 -0.19 0.06 -0.04 2.09 1.90 2jyeA8 GLU 66 HB3 -0.32 0.11 -0.04 -0.04 1.99 1.70 2jyeA8 GLU 66 HG2 -0.01 0.11 -0.36 -0.04 2.34 2.03 2jyeA8 GLU 66 HG3 0.04 -0.14 -0.31 -0.04 2.34 1.89 2jyeA8 HIS 67 H 0.15 0.05 0.00 -0.55 8.41 8.07 2jyeA8 HIS 67 HA -0.05 0.21 0.63 -0.75 4.63 4.66 2jyeA8 HIS 67 HB2 0.02 0.00 0.11 -0.04 3.26 3.36 2jyeA8 HIS 67 HB3 -0.03 -0.14 0.15 -0.04 3.20 3.14 2jyeA8 HIS 67 HD2 -0.02 -0.00 -0.07 -0.04 6.97 6.83 2jyeA8 HIS 67 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.64 2jyeA8 HIS 68 H 0.10 -0.02 0.05 -0.55 8.41 8.00 2jyeA8 HIS 68 HA -0.16 0.27 0.85 -0.75 4.63 4.83 2jyeA8 HIS 68 HB2 -0.26 -0.03 -0.06 -0.04 3.26 2.86 2jyeA8 HIS 68 HB3 -1.38 0.02 0.02 -0.04 3.20 1.82 2jyeA8 HIS 68 HD2 -0.10 0.05 0.12 -0.04 6.97 6.99 2jyeA8 HIS 68 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2jyeA8 HIS 69 H -0.25 0.11 0.10 -0.55 8.41 7.82 2jyeA8 HIS 69 HA 0.07 0.13 0.80 -0.75 4.63 4.88 2jyeA8 HIS 69 HB2 0.01 0.09 -0.00 -0.04 3.26 3.32 2jyeA8 HIS 69 HB3 -0.01 0.07 -0.01 -0.04 3.20 3.21 2jyeA8 HIS 69 HD2 -0.18 0.07 -0.15 -0.04 6.97 6.67 2jyeA8 HIS 69 HE1 0.10 0.02 0.01 -0.04 7.75 7.84 2jyeA8 HIS 70 H 0.22 0.14 -0.03 -0.55 8.41 8.19 2jyeA8 HIS 70 HA 0.09 0.13 0.55 -0.75 4.63 4.65 2jyeA8 HIS 70 HB2 0.08 0.04 0.11 -0.04 3.26 3.46 2jyeA8 HIS 70 HB3 0.13 -0.46 0.26 -0.04 3.20 3.09 2jyeA8 HIS 70 HD2 0.08 -0.08 -0.01 -0.04 6.97 6.92 2jyeA8 HIS 70 HE1 0.06 0.03 -0.01 -0.04 7.75 7.78 2jyeA8 HIS 71 H 0.32 -0.07 0.11 -0.55 8.41 8.23 2jyeA8 HIS 71 HA 0.04 0.29 0.87 -0.75 4.63 5.08 2jyeA8 HIS 71 HB2 0.03 -0.09 0.06 -0.04 3.26 3.23 2jyeA8 HIS 71 HB3 0.04 0.05 -0.05 -0.04 3.20 3.19 2jyeA8 HIS 71 HD2 -0.33 -0.08 -0.19 -0.04 6.97 6.33 2jyeA8 HIS 71 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.66 2jyeA8 HIS 72 H 0.27 -0.03 0.09 -0.55 8.41 8.20 2jyeA8 HIS 72 HA 0.07 0.19 0.33 -0.75 4.63 4.46 2jyeA8 HIS 72 HB2 0.09 0.03 -0.40 -0.04 3.26 2.94 2jyeA8 HIS 72 HB3 0.06 0.00 0.02 -0.04 3.20 3.24 2jyeA8 HIS 72 HD2 0.03 -0.01 0.01 -0.04 6.97 6.94 2jyeA8 HIS 72 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74