============================================================================= 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 4 0.840 9.690 0.304 -8.029 -99.200 -91.000 TRP 20 1.040 12.243 4.220 -2.696 -99.200 -91.000 TRP6 20 1.020 11.726 2.854 -4.587 -99.200 -91.000 TRP 24 1.040 5.961 -9.928 -0.286 -99.200 -91.000 TRP6 24 1.020 4.015 -11.322 -0.060 -99.200 -91.000 HIS 35 0.900 -2.934 11.861 -0.973 -99.200 -91.000 TRP 36 1.040 -0.785 10.205 -3.652 -99.200 -91.000 TRP6 36 1.020 -2.095 10.073 -5.646 -99.200 -91.000 TRP 53 1.040 -5.530 -4.601 9.070 -99.200 -91.000 TRP6 53 1.020 -3.859 -5.706 7.758 -99.200 -91.000 PHE 79 1.000 -10.702 2.007 5.662 -99.200 -91.000 TYR 80 0.840 -6.636 8.911 8.825 -99.200 -91.000 TYR 84 0.840 2.049 -0.150 3.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA7 GLY 1 HA2 0.05 -0.01 0.10 -0.51 4.01 3.64 1wktA7 GLY 1 HA3 0.14 -0.02 0.04 -0.51 4.01 3.66 1wktA7 ASP 2 H 0.22 0.29 -0.09 -0.55 8.40 8.28 1wktA7 ASP 2 HA 0.08 -0.00 0.71 -0.75 4.63 4.66 1wktA7 ASP 2 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 1wktA7 ASP 2 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 1wktA7 GLY 3 H -0.14 -0.08 -0.07 -0.55 8.43 7.59 1wktA7 GLY 3 HA2 -0.20 0.11 0.04 -0.51 4.01 3.45 1wktA7 GLY 3 HA3 -0.03 0.17 0.65 -0.51 4.01 4.29 1wktA7 TYR 4 H -0.26 0.49 0.03 -0.55 8.29 7.99 1wktA7 TYR 4 HA 0.10 0.07 0.27 -0.75 4.56 4.25 1wktA7 TYR 4 HB2 0.22 -0.01 -0.05 -0.04 3.06 3.17 1wktA7 TYR 4 HB3 0.29 0.21 0.14 -0.04 2.98 3.58 1wktA7 TYR 4 HD2 0.07 0.08 -0.52 -0.04 7.15 6.74 1wktA7 TYR 4 HE2 0.11 0.13 -0.47 -0.04 6.85 6.57 1wktA7 LEU 5 H 0.22 0.26 0.09 -0.55 8.37 8.39 1wktA7 LEU 5 HA 0.07 0.14 0.68 -0.75 4.35 4.48 1wktA7 LEU 5 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.66 1wktA7 LEU 5 HB3 0.05 -0.10 0.09 -0.04 1.64 1.64 1wktA7 LEU 5 HG -0.01 0.17 -0.03 -0.04 1.64 1.74 1wktA7 LEU 5 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1wktA7 LEU 5 HD23 0.08 -0.03 -0.26 -0.04 0.89 0.65 1wktA7 ILE 6 H -0.06 0.67 0.32 -0.55 8.25 8.63 1wktA7 ILE 6 HA -0.10 0.21 0.76 -0.75 4.18 4.29 1wktA7 ILE 6 HB -0.60 -0.06 -0.13 -0.04 1.89 1.06 1wktA7 ILE 6 HG12 -0.40 -0.04 -0.11 -0.04 1.49 0.90 1wktA7 ILE 6 HG13 -0.36 -0.04 -0.21 -0.04 1.21 0.56 1wktA7 ILE 6 HG23 -0.77 0.02 -0.25 -0.04 0.93 -0.10 1wktA7 ILE 6 HD13 -1.67 -0.00 -0.23 -0.04 0.88 -1.07 1wktA7 MET 7 H -0.13 0.24 0.26 -0.55 8.47 8.29 1wktA7 MET 7 HA -0.11 0.08 0.67 -0.75 4.52 4.41 1wktA7 MET 7 HB2 -0.12 0.18 0.01 -0.04 2.15 2.18 1wktA7 MET 7 HB3 -0.28 -0.06 0.07 -0.04 2.03 1.73 1wktA7 MET 7 HG2 -0.20 -0.05 0.03 -0.04 2.63 2.37 1wktA7 MET 7 HG3 -0.05 -0.02 -0.03 -0.04 2.56 2.42 1wktA7 MET 7 HE3 -0.87 -0.02 -0.18 -0.04 2.10 0.99 1wktA7 CYS 8 H -0.00 0.81 0.26 -0.55 8.50 9.01 1wktA7 CYS 8 HA -0.05 0.21 0.92 -0.75 4.58 4.90 1wktA7 CYS 8 HB2 -0.04 0.08 -0.15 -0.04 2.97 2.82 1wktA7 CYS 8 HB3 -0.05 -0.05 -0.08 -0.04 2.97 2.74 1wktA7 LYS 9 H 0.02 0.57 0.23 -0.55 8.42 8.69 1wktA7 LYS 9 HA 0.11 -0.02 0.47 -0.75 4.32 4.12 1wktA7 LYS 9 HB2 0.09 0.10 -0.06 -0.04 1.87 1.96 1wktA7 LYS 9 HB3 0.05 0.05 0.19 -0.04 1.79 2.04 1wktA7 LYS 9 HG2 0.02 -0.17 0.14 -0.04 1.46 1.42 1wktA7 LYS 9 HG3 0.07 0.07 -0.14 -0.04 1.46 1.41 1wktA7 LYS 9 HD2 0.06 0.04 0.05 -0.04 1.69 1.80 1wktA7 LYS 9 HD3 0.04 -0.06 0.12 -0.04 1.68 1.73 1wktA7 LYS 9 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1wktA7 LYS 9 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 1wktA7 ASN 10 H -0.04 0.13 -0.11 -0.55 8.53 7.97 1wktA7 ASN 10 HA -0.33 0.19 0.71 -0.75 4.76 4.58 1wktA7 ASN 10 HB2 -0.27 -0.06 0.05 -0.04 2.88 2.56 1wktA7 ASN 10 HB3 -0.05 0.11 -0.06 -0.04 2.79 2.75 1wktA7 ASN 10 HD21 -0.19 -0.02 -0.14 -0.04 7.03 6.64 1wktA7 ASN 10 HD22 -0.10 0.08 -0.16 -0.04 7.74 7.53 1wktA7 CYS 11 H -1.15 0.20 0.03 -0.55 8.50 7.03 1wktA7 CYS 11 HA -0.64 0.10 0.06 -0.75 4.58 3.34 1wktA7 CYS 11 HB2 -2.94 0.03 0.02 -0.04 2.97 0.03 1wktA7 CYS 11 HB3 -0.95 0.02 -0.00 -0.04 2.97 1.99 1wktA7 ASP 12 H -0.28 0.06 -0.85 -0.55 8.40 6.78 1wktA7 ASP 12 HA -0.13 0.23 0.83 -0.75 4.63 4.81 1wktA7 ASP 12 HB2 -0.13 0.05 -0.05 -0.04 2.71 2.55 1wktA7 ASP 12 HB3 -0.10 -0.01 0.02 -0.04 2.70 2.57 1wktA7 PRO 13 HA 0.02 0.09 0.23 -0.51 4.44 4.27 1wktA7 PRO 13 HB2 0.17 0.08 -0.12 -0.04 2.28 2.36 1wktA7 PRO 13 HB3 0.07 0.01 -0.06 -0.04 2.02 2.00 1wktA7 PRO 13 HG2 0.06 0.01 0.01 -0.04 2.03 2.07 1wktA7 PRO 13 HG3 0.06 0.05 -0.04 -0.04 2.03 2.06 1wktA7 PRO 13 HD2 -0.04 0.09 0.22 -0.04 3.68 3.90 1wktA7 PRO 13 HD3 -0.06 0.25 -0.07 -0.04 3.65 3.72 1wktA7 ASN 14 H 0.02 0.05 -0.34 -0.55 8.53 7.71 1wktA7 ASN 14 HA 0.05 0.13 0.36 -0.75 4.76 4.54 1wktA7 ASN 14 HB2 0.01 0.01 0.04 -0.04 2.88 2.91 1wktA7 ASN 14 HB3 -0.00 -0.09 0.06 -0.04 2.79 2.72 1wktA7 ASN 14 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1wktA7 ASN 14 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1wktA7 THR 15 H -0.00 0.03 -0.15 -0.55 8.28 7.61 1wktA7 THR 15 HA 0.02 0.21 0.55 -0.75 4.39 4.41 1wktA7 THR 15 HB -0.00 0.01 0.12 -0.04 4.32 4.41 1wktA7 THR 15 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1wktA7 GLY 16 H 0.02 0.24 -0.48 -0.55 8.43 7.67 1wktA7 GLY 16 HA2 -0.00 -0.01 0.69 -0.51 4.01 4.18 1wktA7 GLY 16 HA3 -0.01 0.02 0.17 -0.51 4.01 3.68 1wktA7 SER 17 H 0.03 0.10 0.17 -0.55 8.46 8.22 1wktA7 SER 17 HA 0.09 0.12 0.70 -0.75 4.49 4.65 1wktA7 SER 17 HB2 0.05 0.04 0.03 -0.04 3.95 4.04 1wktA7 SER 17 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 1wktA7 CYS 18 H 0.12 0.30 0.18 -0.55 8.50 8.56 1wktA7 CYS 18 HA -0.10 0.23 0.97 -0.75 4.58 4.92 1wktA7 CYS 18 HB2 -0.24 0.04 0.04 -0.04 2.97 2.77 1wktA7 CYS 18 HB3 -0.68 -0.05 -0.19 -0.04 2.97 2.02 1wktA7 ASP 19 H -0.12 0.65 0.29 -0.55 8.40 8.67 1wktA7 ASP 19 HA 0.05 0.11 0.66 -0.75 4.63 4.70 1wktA7 ASP 19 HB2 0.08 0.00 0.05 -0.04 2.71 2.80 1wktA7 ASP 19 HB3 0.06 0.04 0.07 -0.04 2.70 2.84 1wktA7 TRP 20 H 0.19 0.52 0.10 -0.55 7.97 8.23 1wktA7 TRP 20 HA 0.02 0.09 0.57 -0.75 4.62 4.55 1wktA7 TRP 20 HB2 -0.01 0.03 0.20 -0.04 3.23 3.41 1wktA7 TRP 20 HB3 -0.02 -0.01 0.15 -0.04 3.23 3.30 1wktA7 TRP 20 HD1 -0.03 0.07 0.09 -0.04 7.22 7.31 1wktA7 TRP 20 HE1 -0.07 0.14 0.00 -0.04 10.20 10.23 1wktA7 TRP 20 HE3 -0.09 0.00 -0.06 -0.04 7.59 7.39 1wktA7 TRP 20 HZ2 -0.24 0.03 -0.12 -0.04 7.44 7.07 1wktA7 TRP 20 HZ3 -0.74 -0.04 -0.15 -0.04 7.13 6.15 1wktA7 TRP 20 HH2 -1.58 -0.02 -0.19 -0.04 7.19 5.36 1wktA7 LYS 21 H 0.13 0.55 -0.45 -0.55 8.42 8.10 1wktA7 LYS 21 HA 0.13 0.12 0.46 -0.75 4.32 4.28 1wktA7 LYS 21 HB2 0.09 -0.06 -0.09 -0.04 1.87 1.77 1wktA7 LYS 21 HB3 0.07 0.11 0.02 -0.04 1.79 1.96 1wktA7 LYS 21 HG2 0.10 0.08 -0.02 -0.04 1.46 1.57 1wktA7 LYS 21 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.47 1wktA7 LYS 21 HD2 0.06 -0.04 0.10 -0.04 1.69 1.76 1wktA7 LYS 21 HD3 0.07 0.03 0.14 -0.04 1.68 1.88 1wktA7 LYS 21 HE2 0.05 0.02 0.04 -0.04 2.99 3.06 1wktA7 LYS 21 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 1wktA7 GLN 22 H 0.08 0.12 0.10 -0.55 8.47 8.23 1wktA7 GLN 22 HA 0.14 0.07 0.60 -0.75 4.36 4.41 1wktA7 GLN 22 HB2 0.07 0.05 0.09 -0.04 2.15 2.32 1wktA7 GLN 22 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1wktA7 GLN 22 HG2 0.03 0.08 -0.07 -0.04 2.40 2.40 1wktA7 GLN 22 HG3 0.05 -0.07 -0.24 -0.04 2.39 2.09 1wktA7 GLN 22 HE21 0.21 -0.02 -0.03 -0.04 6.97 7.09 1wktA7 GLN 22 HE22 0.37 0.10 0.08 -0.04 7.69 8.19 1wktA7 ASN 23 H 0.17 -0.02 0.24 -0.55 8.53 8.37 1wktA7 ASN 23 HA 0.07 0.21 0.85 -0.75 4.76 5.14 1wktA7 ASN 23 HB2 0.23 0.04 0.17 -0.04 2.88 3.28 1wktA7 ASN 23 HB3 0.35 -0.06 0.05 -0.04 2.79 3.08 1wktA7 ASN 23 HD21 0.10 0.30 0.38 -0.04 7.03 7.76 1wktA7 ASN 23 HD22 0.06 0.36 0.30 -0.04 7.74 8.42 1wktA7 TRP 24 H 0.34 0.07 0.21 -0.55 7.97 8.05 1wktA7 TRP 24 HA 0.07 -0.01 0.44 -0.75 4.62 4.36 1wktA7 TRP 24 HB2 0.07 -0.09 0.14 -0.04 3.23 3.31 1wktA7 TRP 24 HB3 0.07 0.03 0.21 -0.04 3.23 3.50 1wktA7 TRP 24 HD1 0.05 0.03 0.05 -0.04 7.22 7.31 1wktA7 TRP 24 HE1 0.03 0.07 0.02 -0.04 10.20 10.28 1wktA7 TRP 24 HE3 0.06 0.07 -0.19 -0.04 7.59 7.49 1wktA7 TRP 24 HZ2 0.03 0.07 0.00 -0.04 7.44 7.50 1wktA7 TRP 24 HZ3 0.04 0.13 -0.45 -0.04 7.13 6.81 1wktA7 TRP 24 HH2 0.03 0.10 -0.06 -0.04 7.19 7.21 1wktA7 ASN 25 H 0.00 0.36 -0.64 -0.55 8.53 7.70 1wktA7 ASN 25 HA -0.27 0.12 0.54 -0.75 4.76 4.39 1wktA7 ASN 25 HB2 -0.29 -0.13 -0.53 -0.04 2.88 1.89 1wktA7 ASN 25 HB3 -0.17 -0.00 0.00 -0.04 2.79 2.58 1wktA7 ASN 25 HD21 -0.20 -0.01 0.11 -0.04 7.03 6.88 1wktA7 ASN 25 HD22 -0.29 -0.01 0.05 -0.04 7.74 7.46 1wktA7 THR 26 H -0.06 0.31 0.23 -0.55 8.28 8.20 1wktA7 THR 26 HA -0.10 0.13 0.74 -0.75 4.39 4.40 1wktA7 THR 26 HB -0.07 0.12 -0.13 -0.04 4.32 4.20 1wktA7 THR 26 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.88 1wktA7 CYS 27 H -0.13 0.16 0.08 -0.55 8.50 8.07 1wktA7 CYS 27 HA -0.21 0.13 0.60 -0.75 4.58 4.34 1wktA7 CYS 27 HB2 -0.19 0.01 0.07 -0.04 2.97 2.82 1wktA7 CYS 27 HB3 -0.14 -0.00 0.19 -0.04 2.97 2.97 1wktA7 VAL 28 H -0.35 0.57 0.35 -0.55 8.24 8.25 1wktA7 VAL 28 HA -0.11 0.08 0.72 -0.75 4.13 4.06 1wktA7 VAL 28 HB -1.02 0.03 0.15 -0.04 2.12 1.24 1wktA7 VAL 28 HG13 0.09 0.04 0.05 -0.04 0.97 1.10 1wktA7 VAL 28 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1wktA7 GLY 29 H 0.02 0.09 0.17 -0.55 8.43 8.17 1wktA7 GLY 29 HA2 0.08 0.10 0.61 -0.51 4.01 4.29 1wktA7 GLY 29 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1wktA7 ILE 30 H 0.11 0.78 0.27 -0.55 8.25 8.86 1wktA7 ILE 30 HA 0.11 0.08 0.55 -0.75 4.18 4.17 1wktA7 ILE 30 HB 0.03 -0.06 -0.29 -0.04 1.89 1.53 1wktA7 ILE 30 HG12 0.11 0.07 -0.29 -0.04 1.49 1.34 1wktA7 ILE 30 HG13 0.29 -0.10 -0.65 -0.04 1.21 0.70 1wktA7 ILE 30 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.75 1wktA7 ILE 30 HD13 0.07 -0.03 -0.22 -0.04 0.88 0.66 1wktA7 GLY 31 H 0.09 0.28 0.12 -0.55 8.43 8.38 1wktA7 GLY 31 HA2 0.15 0.07 0.22 -0.51 4.01 3.93 1wktA7 GLY 31 HA3 0.13 0.14 0.68 -0.51 4.01 4.45 1wktA7 ALA 32 H 0.11 0.17 0.15 -0.55 8.40 8.28 1wktA7 ALA 32 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 1wktA7 ALA 32 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1wktA7 ASN 33 H 0.08 0.10 0.08 -0.55 8.53 8.24 1wktA7 ASN 33 HA 0.12 0.02 0.29 -0.75 4.76 4.43 1wktA7 ASN 33 HB2 0.09 0.19 0.21 -0.04 2.88 3.33 1wktA7 ASN 33 HB3 0.11 -0.03 0.17 -0.04 2.79 3.00 1wktA7 ASN 33 HD21 0.07 0.00 0.04 -0.04 7.03 7.10 1wktA7 ASN 33 HD22 0.04 0.01 -0.02 -0.04 7.74 7.74 1wktA7 VAL 34 H 0.13 -0.04 -0.90 -0.55 8.24 6.88 1wktA7 VAL 34 HA 0.18 0.24 0.95 -0.75 4.13 4.75 1wktA7 VAL 34 HB 0.10 -0.19 0.05 -0.04 2.12 2.04 1wktA7 VAL 34 HG13 0.05 0.02 -0.24 -0.04 0.97 0.76 1wktA7 VAL 34 HG23 0.08 0.05 -0.10 -0.04 0.95 0.94 1wktA7 HIS 35 H 0.29 0.53 0.24 -0.55 8.41 8.93 1wktA7 HIS 35 HA -0.12 0.10 0.45 -0.75 4.63 4.31 1wktA7 HIS 35 HB2 -0.31 0.12 0.23 -0.04 3.26 3.25 1wktA7 HIS 35 HB3 -0.07 0.03 -0.11 -0.04 3.20 3.01 1wktA7 HIS 35 HD2 0.19 0.09 -0.22 -0.04 6.97 6.99 1wktA7 HIS 35 HE1 0.23 -0.03 -0.03 -0.04 7.75 7.87 1wktA7 TRP 36 H 0.14 0.34 0.09 -0.55 7.97 7.99 1wktA7 TRP 36 HA -0.12 0.24 0.99 -0.75 4.62 4.98 1wktA7 TRP 36 HB2 -0.16 0.09 -0.29 -0.04 3.23 2.83 1wktA7 TRP 36 HB3 -0.13 0.02 -0.28 -0.04 3.23 2.80 1wktA7 TRP 36 HD1 -0.54 0.26 -0.12 -0.04 7.22 6.78 1wktA7 TRP 36 HE1 -1.30 0.04 -0.03 -0.04 10.20 8.87 1wktA7 TRP 36 HE3 -0.10 0.07 -0.52 -0.04 7.59 7.00 1wktA7 TRP 36 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.34 1wktA7 TRP 36 HZ3 -0.05 0.05 -0.19 -0.04 7.13 6.90 1wktA7 TRP 36 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.11 1wktA7 MET 37 H 0.03 0.63 0.27 -0.55 8.47 8.85 1wktA7 MET 37 HA -0.08 0.11 0.98 -0.75 4.52 4.77 1wktA7 MET 37 HB2 -0.12 -0.03 0.02 -0.04 2.15 1.97 1wktA7 MET 37 HB3 -0.04 -0.03 0.04 -0.04 2.03 1.96 1wktA7 MET 37 HG2 -0.06 -0.06 -0.15 -0.04 2.63 2.32 1wktA7 MET 37 HG3 -0.06 0.13 -0.08 -0.04 2.56 2.52 1wktA7 MET 37 HE3 -0.19 -0.01 -0.16 -0.04 2.10 1.69 1wktA7 VAL 38 H -0.06 0.78 0.25 -0.55 8.24 8.67 1wktA7 VAL 38 HA 0.03 0.17 0.91 -0.75 4.13 4.49 1wktA7 VAL 38 HB -0.07 -0.03 -0.11 -0.04 2.12 1.87 1wktA7 VAL 38 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1wktA7 VAL 38 HG23 0.00 0.02 -0.42 -0.04 0.95 0.51 1wktA7 THR 39 H 0.02 0.53 0.28 -0.55 8.28 8.56 1wktA7 THR 39 HA 0.04 0.10 0.82 -0.75 4.39 4.60 1wktA7 THR 39 HB -0.03 -0.05 -0.07 -0.04 4.32 4.13 1wktA7 THR 39 HG23 -0.04 -0.05 -0.06 -0.04 1.22 1.04 1wktA7 GLY 40 H -0.55 0.74 0.26 -0.55 8.43 8.33 1wktA7 GLY 40 HA2 -0.27 0.15 0.59 -0.51 4.01 3.97 1wktA7 GLY 40 HA3 -1.12 0.04 0.23 -0.51 4.01 2.65 1wktA7 GLY 41 H -0.23 0.15 0.21 -0.55 8.43 8.02 1wktA7 GLY 41 HA2 -0.11 0.06 0.48 -0.51 4.01 3.93 1wktA7 GLY 41 HA3 -0.13 0.19 0.40 -0.51 4.01 3.96 1wktA7 SER 42 H -0.10 0.49 0.21 -0.55 8.46 8.51 1wktA7 SER 42 HA -0.03 0.09 0.42 -0.75 4.49 4.22 1wktA7 SER 42 HB2 -0.03 -0.13 -0.16 -0.04 3.95 3.59 1wktA7 SER 42 HB3 -0.02 -0.00 -0.10 -0.04 3.93 3.77 1wktA7 THR 43 H -0.03 0.45 0.55 -0.55 8.28 8.70 1wktA7 THR 43 HA -0.03 0.12 0.33 -0.75 4.39 4.06 1wktA7 THR 43 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1wktA7 THR 43 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1wktA7 ASP 44 H -0.02 0.17 0.23 -0.55 8.40 8.23 1wktA7 ASP 44 HA -0.03 0.08 0.04 -0.75 4.63 3.97 1wktA7 ASP 44 HB2 -0.02 0.05 0.22 -0.04 2.71 2.92 1wktA7 ASP 44 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1wktA7 GLY 45 H -0.05 0.31 -0.46 -0.55 8.43 7.69 1wktA7 GLY 45 HA2 -0.05 0.12 0.71 -0.51 4.01 4.29 1wktA7 GLY 45 HA3 -0.08 -0.09 0.45 -0.51 4.01 3.78 1wktA7 LYS 46 H -0.06 0.14 -0.01 -0.55 8.42 7.94 1wktA7 LYS 46 HA -0.06 -0.05 0.36 -0.75 4.32 3.81 1wktA7 LYS 46 HB2 -0.08 0.18 0.23 -0.04 1.87 2.16 1wktA7 LYS 46 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 1wktA7 LYS 46 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.30 1wktA7 LYS 46 HG3 -0.04 0.05 -0.49 -0.04 1.46 0.93 1wktA7 LYS 46 HD2 -0.04 0.04 -0.06 -0.04 1.69 1.59 1wktA7 LYS 46 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1wktA7 LYS 46 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1wktA7 LYS 46 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.93 1wktA7 GLN 47 H -0.06 0.06 0.11 -0.55 8.47 8.03 1wktA7 GLN 47 HA -0.07 -0.01 0.45 -0.75 4.36 3.97 1wktA7 GLN 47 HB2 -0.05 0.15 -0.18 -0.04 2.15 2.03 1wktA7 GLN 47 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.95 1wktA7 GLN 47 HG2 -0.06 -0.05 0.01 -0.04 2.40 2.25 1wktA7 GLN 47 HG3 -0.06 -0.02 -0.27 -0.04 2.39 2.00 1wktA7 GLN 47 HE21 -0.04 -0.03 -0.14 -0.04 6.97 6.72 1wktA7 GLN 47 HE22 -0.03 0.04 -0.09 -0.04 7.69 7.57 1wktA7 GLY 48 H -0.07 0.63 0.30 -0.55 8.43 8.75 1wktA7 GLY 48 HA2 -0.15 -0.07 0.85 -0.51 4.01 4.13 1wktA7 GLY 48 HA3 -0.10 0.06 0.33 -0.51 4.01 3.79 1wktA7 CYS 49 H -0.08 -0.04 0.25 -0.55 8.50 8.09 1wktA7 CYS 49 HA -0.02 0.35 0.80 -0.75 4.58 4.95 1wktA7 CYS 49 HB2 -0.02 -0.11 -0.10 -0.04 2.97 2.69 1wktA7 CYS 49 HB3 -0.02 0.10 -0.15 -0.04 2.97 2.86 1wktA7 ALA 50 H 0.01 0.79 0.28 -0.55 8.40 8.93 1wktA7 ALA 50 HA 0.13 -0.03 0.97 -0.75 4.34 4.65 1wktA7 ALA 50 HB3 0.19 0.04 -0.23 -0.04 1.41 1.38 1wktA7 THR 51 H 0.06 0.68 0.29 -0.55 8.28 8.77 1wktA7 THR 51 HA -0.28 0.18 1.02 -0.75 4.39 4.54 1wktA7 THR 51 HB -0.58 0.06 0.13 -0.04 4.32 3.89 1wktA7 THR 51 HG23 -1.65 0.00 -0.16 -0.04 1.22 -0.62 1wktA7 ILE 52 H -0.26 0.75 0.38 -0.55 8.25 8.57 1wktA7 ILE 52 HA 0.20 0.17 0.99 -0.75 4.18 4.79 1wktA7 ILE 52 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 1wktA7 ILE 52 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 1wktA7 ILE 52 HG13 -0.01 -0.02 -0.06 -0.04 1.21 1.08 1wktA7 ILE 52 HG23 0.13 0.03 -0.01 -0.04 0.93 1.04 1wktA7 ILE 52 HD13 0.08 0.00 -0.17 -0.04 0.88 0.75 1wktA7 TRP 53 H 0.37 0.76 0.34 -0.55 7.97 8.89 1wktA7 TRP 53 HA -0.04 0.27 1.01 -0.75 4.62 5.11 1wktA7 TRP 53 HB2 0.02 -0.10 -0.06 -0.04 3.23 3.05 1wktA7 TRP 53 HB3 -0.02 0.07 0.01 -0.04 3.23 3.25 1wktA7 TRP 53 HD1 -0.05 0.17 -0.65 -0.04 7.22 6.65 1wktA7 TRP 53 HE1 -0.02 0.01 -0.26 -0.04 10.20 9.89 1wktA7 TRP 53 HE3 0.04 -0.07 -0.33 -0.04 7.59 7.20 1wktA7 TRP 53 HZ2 -0.00 -0.00 -0.10 -0.04 7.44 7.30 1wktA7 TRP 53 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 1wktA7 TRP 53 HH2 0.02 -0.00 -0.06 -0.04 7.19 7.11 1wktA7 GLU 54 H 0.13 0.69 0.28 -0.55 8.60 9.15 1wktA7 GLU 54 HA 0.14 0.17 0.61 -0.75 4.29 4.45 1wktA7 GLU 54 HB2 -0.46 -0.01 -0.08 -0.04 2.09 1.50 1wktA7 GLU 54 HB3 -0.09 -0.22 0.18 -0.04 1.99 1.82 1wktA7 GLU 54 HG2 0.16 0.20 0.03 -0.04 2.34 2.69 1wktA7 GLU 54 HG3 -0.14 -0.05 -0.02 -0.04 2.34 2.08 1wktA7 GLY 55 H 0.14 0.40 0.22 -0.55 8.43 8.64 1wktA7 GLY 55 HA2 0.03 0.05 0.45 -0.51 4.01 4.03 1wktA7 GLY 55 HA3 0.02 -0.02 0.03 -0.51 4.01 3.53 1wktA7 SER 56 H 0.02 0.17 0.05 -0.55 8.46 8.15 1wktA7 SER 56 HA 0.03 0.13 0.38 -0.75 4.49 4.28 1wktA7 SER 56 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 1wktA7 SER 56 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 1wktA7 GLY 57 H -0.04 0.41 -0.32 -0.55 8.43 7.94 1wktA7 GLY 57 HA2 -0.10 0.09 0.19 -0.51 4.01 3.67 1wktA7 GLY 57 HA3 -0.10 0.13 0.44 -0.51 4.01 3.97 1wktA7 CYS 58 H -0.15 0.12 0.02 -0.55 8.50 7.95 1wktA7 CYS 58 HA -0.77 -0.00 0.19 -0.75 4.58 3.24 1wktA7 CYS 58 HB2 -1.94 0.01 0.07 -0.04 2.97 1.07 1wktA7 CYS 58 HB3 -0.65 -0.00 -0.06 -0.04 2.97 2.21 1wktA7 VAL 59 H -0.24 0.04 -0.33 -0.55 8.24 7.16 1wktA7 VAL 59 HA -0.23 0.22 0.63 -0.75 4.13 4.00 1wktA7 VAL 59 HB -0.06 -0.08 0.07 -0.04 2.12 2.01 1wktA7 VAL 59 HG13 -0.16 0.08 -0.13 -0.04 0.97 0.72 1wktA7 VAL 59 HG23 -0.08 -0.02 -0.29 -0.04 0.95 0.51 1wktA7 GLY 60 H 0.04 0.16 0.09 -0.55 8.43 8.19 1wktA7 GLY 60 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 1wktA7 GLY 60 HA3 0.06 -0.02 0.40 -0.51 4.01 3.94 1wktA7 ARG 61 H -0.01 0.06 0.22 -0.55 8.46 8.17 1wktA7 ARG 61 HA -0.08 0.12 0.47 -0.75 4.34 4.10 1wktA7 ARG 61 HB2 -0.11 0.00 0.13 -0.04 1.90 1.87 1wktA7 ARG 61 HB3 -0.30 -0.02 0.09 -0.04 1.80 1.53 1wktA7 ARG 61 HG2 -0.34 0.08 0.09 -0.04 1.67 1.46 1wktA7 ARG 61 HG3 -0.14 0.02 0.09 -0.04 1.67 1.60 1wktA7 ARG 61 HD2 -0.12 -0.00 0.01 -0.04 3.22 3.07 1wktA7 ARG 61 HD3 -0.33 -0.02 -0.03 -0.04 3.22 2.79 1wktA7 SER 62 H -0.24 0.22 0.23 -0.55 8.46 8.13 1wktA7 SER 62 HA -0.40 0.13 0.74 -0.75 4.49 4.21 1wktA7 SER 62 HB2 -0.73 -0.05 -0.00 -0.04 3.95 3.12 1wktA7 SER 62 HB3 -1.36 0.07 0.02 -0.04 3.93 2.63 1wktA7 THR 63 H -0.28 0.68 0.32 -0.55 8.28 8.46 1wktA7 THR 63 HA -0.09 0.10 0.62 -0.75 4.39 4.26 1wktA7 THR 63 HB 0.29 -0.06 -0.16 -0.04 4.32 4.36 1wktA7 THR 63 HG23 0.03 0.03 -0.25 -0.04 1.22 0.99 1wktA7 THR 64 H -0.08 0.17 0.15 -0.55 8.28 7.97 1wktA7 THR 64 HA -0.11 0.19 0.93 -0.75 4.39 4.64 1wktA7 THR 64 HB -0.08 0.00 0.09 -0.04 4.32 4.29 1wktA7 THR 64 HG23 -0.04 -0.00 0.00 -0.04 1.22 1.14 1wktA7 MET 65 H -0.05 0.82 0.33 -0.55 8.47 9.02 1wktA7 MET 65 HA -0.04 0.15 0.81 -0.75 4.52 4.69 1wktA7 MET 65 HB2 -0.04 -0.00 -0.08 -0.04 2.15 1.99 1wktA7 MET 65 HB3 -0.03 -0.04 0.14 -0.04 2.03 2.06 1wktA7 MET 65 HG2 -0.07 -0.03 -0.13 -0.04 2.63 2.36 1wktA7 MET 65 HG3 -0.06 0.08 -0.11 -0.04 2.56 2.43 1wktA7 MET 65 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.98 1wktA7 CYS 66 H -0.03 0.24 0.09 -0.55 8.50 8.25 1wktA7 CYS 66 HA -0.03 0.06 0.90 -0.75 4.58 4.75 1wktA7 CYS 66 HB2 -0.03 0.03 0.03 -0.04 2.97 2.96 1wktA7 CYS 66 HB3 -0.03 0.04 -0.14 -0.04 2.97 2.79 1wktA7 CYS 67 H -0.04 0.68 0.33 -0.55 8.50 8.92 1wktA7 CYS 67 HA -0.03 0.16 0.75 -0.75 4.58 4.71 1wktA7 CYS 67 HB2 -0.03 -0.02 -0.40 -0.04 2.97 2.48 1wktA7 CYS 67 HB3 -0.03 -0.04 -0.05 -0.04 2.97 2.81 1wktA7 PRO 68 HA -0.04 -0.02 0.50 -0.51 4.44 4.37 1wktA7 PRO 68 HB2 -0.03 0.08 -0.15 -0.04 2.28 2.14 1wktA7 PRO 68 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1wktA7 PRO 68 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.99 1wktA7 PRO 68 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 1wktA7 PRO 68 HD2 -0.02 0.14 0.18 -0.04 3.68 3.94 1wktA7 PRO 68 HD3 -0.02 0.14 0.09 -0.04 3.65 3.81 1wktA7 ALA 69 H -0.06 0.12 -0.07 -0.55 8.40 7.85 1wktA7 ALA 69 HA -0.10 0.16 -0.12 -0.75 4.34 3.53 1wktA7 ALA 69 HB3 -0.10 0.07 -0.34 -0.04 1.41 1.00 1wktA7 ASN 70 H -0.05 0.56 0.03 -0.55 8.53 8.53 1wktA7 ASN 70 HA -0.04 0.17 0.56 -0.75 4.76 4.70 1wktA7 ASN 70 HB2 -0.02 0.04 0.18 -0.04 2.88 3.04 1wktA7 ASN 70 HB3 -0.05 -0.21 0.29 -0.04 2.79 2.78 1wktA7 ASN 70 HD21 -0.02 0.05 -0.07 -0.04 7.03 6.94 1wktA7 ASN 70 HD22 -0.03 -0.04 -0.20 -0.04 7.74 7.43 1wktA7 THR 71 H -0.01 0.39 0.32 -0.55 8.28 8.43 1wktA7 THR 71 HA 0.01 0.09 0.23 -0.75 4.39 3.96 1wktA7 THR 71 HB -0.00 0.08 -0.10 -0.04 4.32 4.26 1wktA7 THR 71 HG23 0.01 0.03 -0.18 -0.04 1.22 1.03 1wktA7 CYS 72 H 0.04 0.20 0.18 -0.55 8.50 8.36 1wktA7 CYS 72 HA 0.08 0.15 0.92 -0.75 4.58 4.97 1wktA7 CYS 72 HB2 -0.04 0.05 0.10 -0.04 2.97 3.04 1wktA7 CYS 72 HB3 0.00 -0.02 0.20 -0.04 2.97 3.10 1wktA7 CYS 73 H 0.18 0.80 0.29 -0.55 8.50 9.22 1wktA7 CYS 73 HA 0.09 0.11 0.72 -0.75 4.58 4.75 1wktA7 CYS 73 HB2 -0.01 -0.09 -0.01 -0.04 2.97 2.82 1wktA7 CYS 73 HB3 -0.00 0.04 -0.05 -0.04 2.97 2.91 1wktA7 ASN 74 H -0.08 0.16 0.15 -0.55 8.53 8.22 1wktA7 ASN 74 HA -1.26 0.17 0.68 -0.75 4.76 3.60 1wktA7 ASN 74 HB2 -0.99 -0.02 0.08 -0.04 2.88 1.91 1wktA7 ASN 74 HB3 -0.39 -0.02 0.14 -0.04 2.79 2.48 1wktA7 ASN 74 HD21 -0.30 -0.00 -0.06 -0.04 7.03 6.63 1wktA7 ASN 74 HD22 -3.44 -0.02 0.03 -0.04 7.74 4.27 1wktA7 ILE 75 H -0.54 0.77 0.24 -0.55 8.25 8.17 1wktA7 ILE 75 HA -0.20 0.05 0.58 -0.75 4.18 3.85 1wktA7 ILE 75 HB -0.18 0.01 -0.10 -0.04 1.89 1.58 1wktA7 ILE 75 HG12 -0.15 -0.01 -0.18 -0.04 1.49 1.11 1wktA7 ILE 75 HG13 -0.13 -0.01 -0.13 -0.04 1.21 0.89 1wktA7 ILE 75 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1wktA7 ILE 75 HD13 -0.14 -0.02 -0.28 -0.04 0.88 0.40 1wktA7 ASN 76 H -0.21 0.35 -0.16 -0.55 8.53 7.96 1wktA7 ASN 76 HA -0.19 0.10 0.48 -0.75 4.76 4.39 1wktA7 ASN 76 HB2 -0.18 -0.04 0.04 -0.04 2.88 2.66 1wktA7 ASN 76 HB3 -0.14 0.05 0.10 -0.04 2.79 2.76 1wktA7 ASN 76 HD21 -0.16 -0.03 0.01 -0.04 7.03 6.80 1wktA7 ASN 76 HD22 -0.11 0.02 0.01 -0.04 7.74 7.61 1wktA7 THR 77 H -0.32 0.12 -0.10 -0.55 8.28 7.43 1wktA7 THR 77 HA -0.23 0.09 0.46 -0.75 4.39 3.96 1wktA7 THR 77 HB -1.00 -0.12 0.03 -0.04 4.32 3.19 1wktA7 THR 77 HG23 -0.18 -0.00 -0.07 -0.04 1.22 0.92 1wktA7 GLY 78 H -0.19 0.09 0.10 -0.55 8.43 7.88 1wktA7 GLY 78 HA2 -0.06 0.10 0.36 -0.51 4.01 3.89 1wktA7 GLY 78 HA3 0.04 -0.02 0.30 -0.51 4.01 3.83 1wktA7 PHE 79 H -1.03 -0.03 -0.41 -0.55 8.34 6.31 1wktA7 PHE 79 HA 0.03 0.15 0.64 -0.75 4.62 4.69 1wktA7 PHE 79 HB2 0.02 0.05 0.02 -0.04 3.15 3.20 1wktA7 PHE 79 HB3 0.01 0.01 -0.10 -0.04 3.06 2.94 1wktA7 PHE 79 HD2 -0.03 0.18 -0.25 -0.04 7.28 7.13 1wktA7 PHE 79 HE2 -0.06 0.02 -0.30 -0.04 7.38 7.01 1wktA7 PHE 79 HZ -0.08 -0.01 -0.26 -0.04 7.32 6.93 1wktA7 TYR 80 H 0.24 0.11 0.09 -0.55 8.29 8.17 1wktA7 TYR 80 HA -0.10 0.11 0.64 -0.75 4.56 4.45 1wktA7 TYR 80 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1wktA7 TYR 80 HB3 0.07 -0.03 0.13 -0.04 2.98 3.10 1wktA7 TYR 80 HD2 0.00 -0.06 0.03 -0.04 7.15 7.08 1wktA7 TYR 80 HE2 0.01 -0.07 0.04 -0.04 6.85 6.79 1wktA7 ILE 81 H -0.47 0.09 0.15 -0.55 8.25 7.47 1wktA7 ILE 81 HA -0.03 0.06 0.22 -0.75 4.18 3.67 1wktA7 ILE 81 HB -0.13 0.04 -0.07 -0.04 1.89 1.68 1wktA7 ILE 81 HG12 -0.20 -0.02 0.10 -0.04 1.49 1.33 1wktA7 ILE 81 HG13 -0.11 0.05 -0.00 -0.04 1.21 1.10 1wktA7 ILE 81 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.75 1wktA7 ILE 81 HD13 -0.23 0.04 0.01 -0.04 0.88 0.66 1wktA7 ARG 82 H 0.04 0.30 0.35 -0.55 8.46 8.59 1wktA7 ARG 82 HA -0.08 0.21 0.50 -0.75 4.34 4.21 1wktA7 ARG 82 HB2 0.01 0.13 -0.16 -0.04 1.90 1.83 1wktA7 ARG 82 HB3 0.05 -0.06 -0.39 -0.04 1.80 1.36 1wktA7 ARG 82 HG2 0.05 -0.12 0.06 -0.04 1.67 1.62 1wktA7 ARG 82 HG3 -0.02 0.14 0.25 -0.04 1.67 2.00 1wktA7 ARG 82 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.21 1wktA7 ARG 82 HD3 0.14 -0.10 0.03 -0.04 3.22 3.25 1wktA7 SER 83 H 0.18 0.44 0.32 -0.55 8.46 8.85 1wktA7 SER 83 HA 0.19 0.16 0.81 -0.75 4.49 4.89 1wktA7 SER 83 HB2 0.04 0.11 0.12 -0.04 3.95 4.18 1wktA7 SER 83 HB3 0.05 0.09 -0.10 -0.04 3.93 3.93 1wktA7 TYR 84 H 0.10 0.83 0.38 -0.55 8.29 9.05 1wktA7 TYR 84 HA 0.44 0.13 0.76 -0.75 4.56 5.13 1wktA7 TYR 84 HB2 0.14 -0.05 0.01 -0.04 3.06 3.13 1wktA7 TYR 84 HB3 0.12 0.01 -0.18 -0.04 2.98 2.89 1wktA7 TYR 84 HD2 0.10 -0.06 -0.34 -0.04 7.15 6.81 1wktA7 TYR 84 HE2 0.06 0.08 -0.12 -0.04 6.85 6.83 1wktA7 ARG 85 H 0.50 0.65 0.30 -0.55 8.46 9.36 1wktA7 ARG 85 HA 0.05 0.13 0.50 -0.75 4.34 4.26 1wktA7 ARG 85 HB2 0.01 0.11 0.06 -0.04 1.90 2.04 1wktA7 ARG 85 HB3 0.37 -0.04 0.03 -0.04 1.80 2.12 1wktA7 ARG 85 HG2 0.01 -0.00 0.27 -0.04 1.67 1.91 1wktA7 ARG 85 HG3 -0.03 -0.07 -0.17 -0.04 1.67 1.36 1wktA7 ARG 85 HD2 0.23 -0.02 -0.23 -0.04 3.22 3.16 1wktA7 ARG 85 HD3 0.18 -0.08 -0.07 -0.04 3.22 3.21 1wktA7 ARG 86 H 0.30 0.20 0.12 -0.55 8.46 8.53 1wktA7 ARG 86 HA 0.24 0.05 0.63 -0.75 4.34 4.51 1wktA7 ARG 86 HB2 0.69 0.02 0.13 -0.04 1.90 2.70 1wktA7 ARG 86 HB3 0.25 -0.31 0.13 -0.04 1.80 1.83 1wktA7 ARG 86 HG2 0.24 0.06 -0.11 -0.04 1.67 1.81 1wktA7 ARG 86 HG3 0.31 0.02 -0.05 -0.04 1.67 1.90 1wktA7 ARG 86 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1wktA7 ARG 86 HD3 0.04 0.12 -0.06 -0.04 3.22 3.28 1wktA7 VAL 87 H 0.16 0.53 0.44 -0.55 8.24 8.82 1wktA7 VAL 87 HA 0.34 0.26 0.80 -0.75 4.13 4.78 1wktA7 VAL 87 HB 0.11 0.03 0.05 -0.04 2.12 2.26 1wktA7 VAL 87 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 1wktA7 VAL 87 HG23 0.03 -0.04 -0.27 -0.04 0.95 0.63 1wktA7 GLU 88 H -0.02 0.17 0.12 -0.55 8.60 8.33 1wktA7 GLU 88 HA -0.46 0.19 0.24 -0.75 4.29 3.51 1wktA7 GLU 88 HB2 -0.20 0.08 0.07 -0.04 2.09 2.00 1wktA7 GLU 88 HB3 -0.07 0.13 0.06 -0.04 1.99 2.07 1wktA7 GLU 88 HG2 -0.03 -0.07 -0.34 -0.04 2.34 1.86 1wktA7 GLU 88 HG3 -0.10 -0.15 0.00 -0.04 2.34 2.05