============================================================================= 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 9.637 0.403 -7.094 -99.200 -91.000 TRP 20 1.040 11.818 4.009 -1.674 -99.200 -91.000 TRP6 20 1.020 11.748 2.835 -3.759 -99.200 -91.000 TRP 24 1.040 7.830 -9.684 0.729 -99.200 -91.000 TRP6 24 1.020 6.019 -10.539 -0.594 -99.200 -91.000 HIS 35 0.900 -2.861 12.143 -0.543 -99.200 -91.000 TRP 36 1.040 -0.926 10.513 -3.872 -99.200 -91.000 TRP6 36 1.020 -2.100 10.402 -5.954 -99.200 -91.000 TRP 53 1.040 -5.662 -4.698 9.042 -99.200 -91.000 TRP6 53 1.020 -3.930 -5.890 7.916 -99.200 -91.000 PHE 79 1.000 -10.672 2.254 6.342 -99.200 -91.000 TYR 80 0.840 -4.852 8.684 10.071 -99.200 -91.000 TYR 84 0.840 2.047 -0.868 3.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA8 GLY 1 HA2 0.02 -0.14 0.22 -0.51 4.01 3.60 1wktA8 GLY 1 HA3 0.04 0.03 0.19 -0.51 4.01 3.76 1wktA8 ASP 2 H 0.02 0.04 0.06 -0.55 8.40 7.98 1wktA8 ASP 2 HA 0.09 0.15 0.40 -0.75 4.63 4.50 1wktA8 ASP 2 HB2 0.01 -0.29 -0.01 -0.04 2.71 2.38 1wktA8 ASP 2 HB3 0.07 0.06 -0.03 -0.04 2.70 2.76 1wktA8 GLY 3 H -0.05 -0.02 -0.19 -0.55 8.43 7.62 1wktA8 GLY 3 HA2 -0.63 0.19 0.31 -0.51 4.01 3.38 1wktA8 GLY 3 HA3 -0.31 -0.21 0.30 -0.51 4.01 3.29 1wktA8 TYR 4 H -1.26 0.14 0.15 -0.55 8.29 6.77 1wktA8 TYR 4 HA -0.07 0.17 0.63 -0.75 4.56 4.54 1wktA8 TYR 4 HB2 -0.13 0.04 -0.15 -0.04 3.06 2.78 1wktA8 TYR 4 HB3 0.17 0.15 -0.14 -0.04 2.98 3.12 1wktA8 TYR 4 HD2 -0.03 0.13 -0.29 -0.04 7.15 6.92 1wktA8 TYR 4 HE2 0.05 0.05 -0.13 -0.04 6.85 6.78 1wktA8 LEU 5 H -0.04 0.34 0.10 -0.55 8.37 8.22 1wktA8 LEU 5 HA -0.12 0.23 0.79 -0.75 4.35 4.50 1wktA8 LEU 5 HB2 -0.18 -0.08 -0.03 -0.04 1.64 1.31 1wktA8 LEU 5 HB3 -0.14 -0.03 0.08 -0.04 1.64 1.51 1wktA8 LEU 5 HG -0.17 0.12 -0.04 -0.04 1.64 1.51 1wktA8 LEU 5 HD13 -0.14 -0.02 -0.22 -0.04 0.93 0.52 1wktA8 LEU 5 HD23 -0.23 0.01 -0.28 -0.04 0.89 0.35 1wktA8 ILE 6 H -0.15 0.67 0.31 -0.55 8.25 8.53 1wktA8 ILE 6 HA -0.11 0.17 0.63 -0.75 4.18 4.12 1wktA8 ILE 6 HB -0.51 0.01 -0.04 -0.04 1.89 1.31 1wktA8 ILE 6 HG12 -0.34 0.06 -0.08 -0.04 1.49 1.09 1wktA8 ILE 6 HG13 -0.41 -0.00 -0.33 -0.04 1.21 0.43 1wktA8 ILE 6 HG23 -0.72 -0.01 -0.24 -0.04 0.93 -0.08 1wktA8 ILE 6 HD13 -1.76 -0.01 -0.18 -0.04 0.88 -1.11 1wktA8 MET 7 H -0.07 0.19 0.25 -0.55 8.47 8.30 1wktA8 MET 7 HA -0.07 0.25 0.83 -0.75 4.52 4.77 1wktA8 MET 7 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 1wktA8 MET 7 HB3 -0.04 0.05 -0.01 -0.04 2.03 1.99 1wktA8 MET 7 HG2 -0.27 -0.02 -0.24 -0.04 2.63 2.06 1wktA8 MET 7 HG3 0.13 0.01 0.00 -0.04 2.56 2.66 1wktA8 MET 7 HE3 -0.08 -0.01 -0.19 -0.04 2.10 1.78 1wktA8 CYS 8 H 0.07 0.70 0.36 -0.55 8.50 9.08 1wktA8 CYS 8 HA 0.03 0.17 0.83 -0.75 4.58 4.86 1wktA8 CYS 8 HB2 0.07 0.11 -0.13 -0.04 2.97 2.98 1wktA8 CYS 8 HB3 0.00 -0.07 -0.05 -0.04 2.97 2.81 1wktA8 LYS 9 H 0.05 0.33 0.17 -0.55 8.42 8.43 1wktA8 LYS 9 HA 0.20 0.26 0.82 -0.75 4.32 4.84 1wktA8 LYS 9 HB2 0.03 -0.12 0.21 -0.04 1.87 1.95 1wktA8 LYS 9 HB3 0.06 0.00 0.12 -0.04 1.79 1.93 1wktA8 LYS 9 HG2 0.09 0.15 0.15 -0.04 1.46 1.80 1wktA8 LYS 9 HG3 0.08 0.02 0.12 -0.04 1.46 1.64 1wktA8 LYS 9 HD2 0.05 0.01 0.08 -0.04 1.69 1.79 1wktA8 LYS 9 HD3 0.05 -0.05 0.22 -0.04 1.68 1.86 1wktA8 LYS 9 HE2 0.02 -0.00 0.13 -0.04 2.99 3.10 1wktA8 LYS 9 HE3 0.04 0.02 0.09 -0.04 2.99 3.09 1wktA8 ASN 10 H -0.09 0.15 -0.11 -0.55 8.53 7.94 1wktA8 ASN 10 HA -1.28 0.17 0.62 -0.75 4.76 3.50 1wktA8 ASN 10 HB2 -0.47 -0.08 0.02 -0.04 2.88 2.31 1wktA8 ASN 10 HB3 -0.23 0.16 -0.26 -0.04 2.79 2.41 1wktA8 ASN 10 HD21 -0.21 -0.04 -0.18 -0.04 7.03 6.55 1wktA8 ASN 10 HD22 -0.12 0.29 -0.21 -0.04 7.74 7.67 1wktA8 CYS 11 H -1.14 0.21 0.03 -0.55 8.50 7.06 1wktA8 CYS 11 HA -0.30 0.09 0.24 -0.75 4.58 3.86 1wktA8 CYS 11 HB2 -1.55 0.01 0.06 -0.04 2.97 1.44 1wktA8 CYS 11 HB3 -0.54 0.03 0.04 -0.04 2.97 2.46 1wktA8 ASP 12 H -0.25 0.13 -0.90 -0.55 8.40 6.84 1wktA8 ASP 12 HA -0.07 0.21 0.54 -0.75 4.63 4.56 1wktA8 ASP 12 HB2 -0.12 0.10 -0.17 -0.04 2.71 2.48 1wktA8 ASP 12 HB3 -0.10 -0.02 -0.04 -0.04 2.70 2.49 1wktA8 PRO 13 HA 0.03 0.19 0.48 -0.51 4.44 4.63 1wktA8 PRO 13 HB2 0.17 0.08 -0.05 -0.04 2.28 2.44 1wktA8 PRO 13 HB3 0.03 0.02 -0.00 -0.04 2.02 2.03 1wktA8 PRO 13 HG2 0.07 0.03 0.01 -0.04 2.03 2.10 1wktA8 PRO 13 HG3 0.08 0.08 -0.02 -0.04 2.03 2.13 1wktA8 PRO 13 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 1wktA8 PRO 13 HD3 0.00 0.17 -0.01 -0.04 3.65 3.78 1wktA8 ASN 14 H 0.01 0.07 -0.19 -0.55 8.53 7.88 1wktA8 ASN 14 HA 0.02 0.12 0.31 -0.75 4.76 4.46 1wktA8 ASN 14 HB2 0.01 -0.00 0.09 -0.04 2.88 2.93 1wktA8 ASN 14 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 1wktA8 ASN 14 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 1wktA8 ASN 14 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1wktA8 THR 15 H -0.02 -0.02 -0.34 -0.55 8.28 7.36 1wktA8 THR 15 HA -0.01 0.20 0.62 -0.75 4.39 4.45 1wktA8 THR 15 HB -0.03 0.02 0.10 -0.04 4.32 4.37 1wktA8 THR 15 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1wktA8 GLY 16 H 0.00 0.07 -0.67 -0.55 8.43 7.29 1wktA8 GLY 16 HA2 -0.00 0.06 0.85 -0.51 4.01 4.41 1wktA8 GLY 16 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 1wktA8 SER 17 H 0.04 0.14 0.13 -0.55 8.46 8.22 1wktA8 SER 17 HA 0.10 0.12 0.68 -0.75 4.49 4.63 1wktA8 SER 17 HB2 0.06 0.00 0.09 -0.04 3.95 4.07 1wktA8 SER 17 HB3 0.07 0.04 0.11 -0.04 3.93 4.10 1wktA8 CYS 18 H 0.22 0.19 0.26 -0.55 8.50 8.62 1wktA8 CYS 18 HA 0.01 0.12 0.96 -0.75 4.58 4.91 1wktA8 CYS 18 HB2 0.08 -0.02 0.08 -0.04 2.97 3.07 1wktA8 CYS 18 HB3 -0.39 0.05 0.03 -0.04 2.97 2.62 1wktA8 ASP 19 H -0.07 0.63 0.27 -0.55 8.40 8.69 1wktA8 ASP 19 HA 0.12 0.15 0.87 -0.75 4.63 5.02 1wktA8 ASP 19 HB2 0.09 0.02 0.06 -0.04 2.71 2.83 1wktA8 ASP 19 HB3 0.07 0.07 0.03 -0.04 2.70 2.83 1wktA8 TRP 20 H 0.34 0.35 -0.02 -0.55 7.97 8.09 1wktA8 TRP 20 HA 0.03 0.11 0.49 -0.75 4.62 4.50 1wktA8 TRP 20 HB2 -0.01 0.01 0.15 -0.04 3.23 3.35 1wktA8 TRP 20 HB3 -0.01 0.03 0.16 -0.04 3.23 3.36 1wktA8 TRP 20 HD1 -0.02 0.20 -0.02 -0.04 7.22 7.34 1wktA8 TRP 20 HE1 -0.08 0.03 0.01 -0.04 10.20 10.12 1wktA8 TRP 20 HE3 -0.08 0.03 -0.05 -0.04 7.59 7.45 1wktA8 TRP 20 HZ2 -0.28 0.00 -0.07 -0.04 7.44 7.06 1wktA8 TRP 20 HZ3 -0.59 0.03 -0.10 -0.04 7.13 6.43 1wktA8 TRP 20 HH2 -1.18 0.00 -0.08 -0.04 7.19 5.89 1wktA8 LYS 21 H 0.12 0.44 -0.65 -0.55 8.42 7.77 1wktA8 LYS 21 HA 0.11 0.05 0.44 -0.75 4.32 4.17 1wktA8 LYS 21 HB2 0.09 -0.03 0.01 -0.04 1.87 1.89 1wktA8 LYS 21 HB3 0.06 0.27 -0.05 -0.04 1.79 2.03 1wktA8 LYS 21 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1wktA8 LYS 21 HG3 0.05 -0.10 0.15 -0.04 1.46 1.52 1wktA8 LYS 21 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1wktA8 LYS 21 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.65 1wktA8 LYS 21 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1wktA8 LYS 21 HE3 0.03 0.02 0.04 -0.04 2.99 3.05 1wktA8 GLN 22 H 0.07 0.12 0.15 -0.55 8.47 8.26 1wktA8 GLN 22 HA 0.12 0.11 0.80 -0.75 4.36 4.63 1wktA8 GLN 22 HB2 0.09 0.05 0.13 -0.04 2.15 2.38 1wktA8 GLN 22 HB3 0.07 0.00 0.04 -0.04 2.02 2.09 1wktA8 GLN 22 HG2 0.12 0.06 -0.08 -0.04 2.40 2.45 1wktA8 GLN 22 HG3 0.19 -0.15 -0.14 -0.04 2.39 2.25 1wktA8 GLN 22 HE21 0.20 -0.16 0.16 -0.04 6.97 7.12 1wktA8 GLN 22 HE22 0.28 0.07 0.06 -0.04 7.69 8.06 1wktA8 ASN 23 H 0.11 0.06 0.16 -0.55 8.53 8.31 1wktA8 ASN 23 HA 0.13 0.19 0.63 -0.75 4.76 4.96 1wktA8 ASN 23 HB2 -0.05 -0.11 0.05 -0.04 2.88 2.74 1wktA8 ASN 23 HB3 0.16 -0.03 0.04 -0.04 2.79 2.92 1wktA8 ASN 23 HD21 0.27 -0.12 -0.05 -0.04 7.03 7.09 1wktA8 ASN 23 HD22 0.07 0.06 0.14 -0.04 7.74 7.97 1wktA8 TRP 24 H 0.23 -0.09 0.13 -0.55 7.97 7.70 1wktA8 TRP 24 HA 0.08 0.06 0.34 -0.75 4.62 4.35 1wktA8 TRP 24 HB2 0.05 -0.03 0.12 -0.04 3.23 3.34 1wktA8 TRP 24 HB3 0.04 0.05 0.11 -0.04 3.23 3.40 1wktA8 TRP 24 HD1 0.05 0.03 0.05 -0.04 7.22 7.31 1wktA8 TRP 24 HE1 0.04 0.06 0.02 -0.04 10.20 10.28 1wktA8 TRP 24 HE3 0.06 0.24 -0.11 -0.04 7.59 7.74 1wktA8 TRP 24 HZ2 0.03 0.06 -0.01 -0.04 7.44 7.48 1wktA8 TRP 24 HZ3 0.04 -0.00 -0.59 -0.04 7.13 6.54 1wktA8 TRP 24 HH2 0.02 -0.04 -0.04 -0.04 7.19 7.09 1wktA8 ASN 25 H 0.45 0.08 0.12 -0.55 8.53 8.63 1wktA8 ASN 25 HA 0.18 0.12 0.53 -0.75 4.76 4.84 1wktA8 ASN 25 HB2 -0.05 -0.05 0.19 -0.04 2.88 2.93 1wktA8 ASN 25 HB3 0.01 0.04 0.17 -0.04 2.79 2.96 1wktA8 ASN 25 HD21 -0.33 -0.01 0.07 -0.04 7.03 6.71 1wktA8 ASN 25 HD22 -0.34 0.02 0.06 -0.04 7.74 7.44 1wktA8 THR 26 H 0.16 0.66 0.24 -0.55 8.28 8.79 1wktA8 THR 26 HA 0.01 0.12 0.50 -0.75 4.39 4.28 1wktA8 THR 26 HB 0.07 0.01 -0.25 -0.04 4.32 4.11 1wktA8 THR 26 HG23 0.06 -0.01 -0.47 -0.04 1.22 0.77 1wktA8 CYS 27 H -0.07 0.14 -0.06 -0.55 8.50 7.96 1wktA8 CYS 27 HA -0.16 0.23 0.82 -0.75 4.58 4.72 1wktA8 CYS 27 HB2 -0.19 0.04 -0.25 -0.04 2.97 2.53 1wktA8 CYS 27 HB3 -0.13 -0.03 0.04 -0.04 2.97 2.81 1wktA8 VAL 28 H -0.22 0.43 0.13 -0.55 8.24 8.03 1wktA8 VAL 28 HA -0.09 0.04 0.37 -0.75 4.13 3.68 1wktA8 VAL 28 HB -0.43 -0.03 0.08 -0.04 2.12 1.70 1wktA8 VAL 28 HG13 -0.06 0.05 -0.00 -0.04 0.97 0.91 1wktA8 VAL 28 HG23 -0.19 0.04 0.00 -0.04 0.95 0.76 1wktA8 GLY 29 H -0.04 0.09 0.22 -0.55 8.43 8.16 1wktA8 GLY 29 HA2 -0.02 0.28 0.85 -0.51 4.01 4.61 1wktA8 GLY 29 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 1wktA8 ILE 30 H 0.03 0.64 0.26 -0.55 8.25 8.63 1wktA8 ILE 30 HA 0.10 0.12 0.71 -0.75 4.18 4.37 1wktA8 ILE 30 HB 0.13 -0.07 -0.52 -0.04 1.89 1.39 1wktA8 ILE 30 HG12 0.03 0.07 -0.83 -0.04 1.49 0.72 1wktA8 ILE 30 HG13 0.30 -0.07 -0.35 -0.04 1.21 1.05 1wktA8 ILE 30 HG23 0.19 0.01 -0.15 -0.04 0.93 0.94 1wktA8 ILE 30 HD13 0.17 0.03 -0.15 -0.04 0.88 0.88 1wktA8 GLY 31 H 0.15 0.24 0.18 -0.55 8.43 8.44 1wktA8 GLY 31 HA2 0.26 0.10 0.33 -0.51 4.01 4.19 1wktA8 GLY 31 HA3 0.32 0.11 0.86 -0.51 4.01 4.78 1wktA8 ALA 32 H 0.12 0.15 0.15 -0.55 8.40 8.27 1wktA8 ALA 32 HA 0.03 -0.05 0.44 -0.75 4.34 4.01 1wktA8 ALA 32 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 1wktA8 ASN 33 H 0.01 0.10 0.08 -0.55 8.53 8.18 1wktA8 ASN 33 HA 0.03 0.01 0.26 -0.75 4.76 4.31 1wktA8 ASN 33 HB2 0.04 0.00 0.15 -0.04 2.88 3.03 1wktA8 ASN 33 HB3 0.03 -0.06 -0.07 -0.04 2.79 2.65 1wktA8 ASN 33 HD21 0.07 0.53 0.00 -0.04 7.03 7.59 1wktA8 ASN 33 HD22 0.06 -0.07 -0.02 -0.04 7.74 7.67 1wktA8 VAL 34 H 0.11 0.05 -1.04 -0.55 8.24 6.81 1wktA8 VAL 34 HA 0.23 0.15 0.71 -0.75 4.13 4.46 1wktA8 VAL 34 HB 0.13 0.29 0.03 -0.04 2.12 2.52 1wktA8 VAL 34 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.86 1wktA8 VAL 34 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.77 1wktA8 HIS 35 H 0.41 0.35 0.19 -0.55 8.41 8.82 1wktA8 HIS 35 HA -0.03 0.07 0.39 -0.75 4.63 4.30 1wktA8 HIS 35 HB2 -0.15 0.10 0.26 -0.04 3.26 3.43 1wktA8 HIS 35 HB3 0.01 0.02 -0.07 -0.04 3.20 3.12 1wktA8 HIS 35 HD2 0.29 0.08 -0.13 -0.04 6.97 7.17 1wktA8 HIS 35 HE1 0.22 -0.03 -0.01 -0.04 7.75 7.89 1wktA8 TRP 36 H 0.20 0.38 0.17 -0.55 7.97 8.18 1wktA8 TRP 36 HA -0.13 0.17 0.86 -0.75 4.62 4.76 1wktA8 TRP 36 HB2 -0.11 0.02 -0.19 -0.04 3.23 2.91 1wktA8 TRP 36 HB3 -0.12 0.04 -0.31 -0.04 3.23 2.80 1wktA8 TRP 36 HD1 -0.40 0.01 -0.44 -0.04 7.22 6.36 1wktA8 TRP 36 HE1 -1.04 0.05 -0.06 -0.04 10.20 9.11 1wktA8 TRP 36 HE3 -0.11 0.01 -0.30 -0.04 7.59 7.15 1wktA8 TRP 36 HZ2 -0.12 0.03 -0.02 -0.04 7.44 7.29 1wktA8 TRP 36 HZ3 -0.08 0.03 -0.10 -0.04 7.13 6.94 1wktA8 TRP 36 HH2 -0.07 0.03 -0.02 -0.04 7.19 7.10 1wktA8 MET 37 H -0.08 0.75 0.27 -0.55 8.47 8.87 1wktA8 MET 37 HA -0.08 0.12 1.02 -0.75 4.52 4.83 1wktA8 MET 37 HB2 -0.18 -0.06 0.02 -0.04 2.15 1.89 1wktA8 MET 37 HB3 -0.13 0.05 0.05 -0.04 2.03 1.95 1wktA8 MET 37 HG2 -0.14 0.00 -0.23 -0.04 2.63 2.23 1wktA8 MET 37 HG3 -0.24 0.08 -0.06 -0.04 2.56 2.30 1wktA8 MET 37 HE3 -0.39 -0.01 -0.15 -0.04 2.10 1.51 1wktA8 VAL 38 H -0.09 0.79 0.32 -0.55 8.24 8.71 1wktA8 VAL 38 HA 0.01 0.19 0.82 -0.75 4.13 4.40 1wktA8 VAL 38 HB -0.05 -0.03 -0.08 -0.04 2.12 1.92 1wktA8 VAL 38 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1wktA8 VAL 38 HG23 0.05 0.00 -0.41 -0.04 0.95 0.56 1wktA8 THR 39 H -0.03 0.69 0.30 -0.55 8.28 8.69 1wktA8 THR 39 HA -0.14 0.20 0.91 -0.75 4.39 4.60 1wktA8 THR 39 HB -0.12 -0.02 -0.27 -0.04 4.32 3.86 1wktA8 THR 39 HG23 -0.09 0.02 -0.20 -0.04 1.22 0.90 1wktA8 GLY 40 H -0.43 0.72 0.35 -0.55 8.43 8.52 1wktA8 GLY 40 HA2 -0.34 -0.03 0.44 -0.51 4.01 3.56 1wktA8 GLY 40 HA3 -0.19 -0.06 0.52 -0.51 4.01 3.77 1wktA8 GLY 41 H -0.20 0.01 0.12 -0.55 8.43 7.81 1wktA8 GLY 41 HA2 -0.01 0.26 0.68 -0.51 4.01 4.42 1wktA8 GLY 41 HA3 -0.04 0.08 0.11 -0.51 4.01 3.65 1wktA8 SER 42 H -0.06 0.04 0.05 -0.55 8.46 7.95 1wktA8 SER 42 HA -0.03 0.08 0.26 -0.75 4.49 4.04 1wktA8 SER 42 HB2 -0.00 0.41 0.33 -0.04 3.95 4.64 1wktA8 SER 42 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 1wktA8 THR 43 H -0.00 0.24 0.18 -0.55 8.28 8.15 1wktA8 THR 43 HA 0.00 0.12 0.34 -0.75 4.39 4.10 1wktA8 THR 43 HB -0.00 0.12 0.27 -0.04 4.32 4.67 1wktA8 THR 43 HG23 0.02 0.09 0.11 -0.04 1.22 1.40 1wktA8 ASP 44 H -0.01 -0.01 -0.23 -0.55 8.40 7.61 1wktA8 ASP 44 HA -0.02 -0.06 0.13 -0.75 4.63 3.92 1wktA8 ASP 44 HB2 -0.00 0.10 0.08 -0.04 2.71 2.85 1wktA8 ASP 44 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 1wktA8 GLY 45 H -0.03 0.28 -0.30 -0.55 8.43 7.83 1wktA8 GLY 45 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 1wktA8 GLY 45 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.73 1wktA8 LYS 46 H -0.03 -0.10 -0.23 -0.55 8.42 7.51 1wktA8 LYS 46 HA -0.03 -0.03 0.21 -0.75 4.32 3.72 1wktA8 LYS 46 HB2 -0.01 0.24 0.39 -0.04 1.87 2.46 1wktA8 LYS 46 HB3 -0.01 -0.13 0.20 -0.04 1.79 1.80 1wktA8 LYS 46 HG2 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1wktA8 LYS 46 HG3 -0.01 0.14 -0.53 -0.04 1.46 1.02 1wktA8 LYS 46 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 1wktA8 LYS 46 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1wktA8 LYS 46 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1wktA8 LYS 46 HE3 0.00 0.14 -0.03 -0.04 2.99 3.07 1wktA8 GLN 47 H -0.02 0.11 0.06 -0.55 8.47 8.08 1wktA8 GLN 47 HA -0.05 0.01 0.23 -0.75 4.36 3.79 1wktA8 GLN 47 HB2 -0.04 0.12 -0.32 -0.04 2.15 1.87 1wktA8 GLN 47 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 1wktA8 GLN 47 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 1wktA8 GLN 47 HG3 -0.02 -0.06 -0.24 -0.04 2.39 2.03 1wktA8 GLN 47 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 1wktA8 GLN 47 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 1wktA8 GLY 48 H -0.07 0.63 0.24 -0.55 8.43 8.68 1wktA8 GLY 48 HA2 -0.06 -0.18 0.82 -0.51 4.01 4.07 1wktA8 GLY 48 HA3 -0.11 0.07 0.30 -0.51 4.01 3.76 1wktA8 CYS 49 H -0.02 -0.22 0.22 -0.55 8.50 7.93 1wktA8 CYS 49 HA -0.05 0.37 0.95 -0.75 4.58 5.09 1wktA8 CYS 49 HB2 0.01 -0.11 -0.06 -0.04 2.97 2.76 1wktA8 CYS 49 HB3 -0.02 0.13 -0.10 -0.04 2.97 2.93 1wktA8 ALA 50 H -0.04 0.81 0.28 -0.55 8.40 8.91 1wktA8 ALA 50 HA 0.09 0.04 1.06 -0.75 4.34 4.79 1wktA8 ALA 50 HB3 0.03 0.03 -0.18 -0.04 1.41 1.25 1wktA8 THR 51 H 0.09 0.74 0.30 -0.55 8.28 8.85 1wktA8 THR 51 HA -0.25 0.08 0.86 -0.75 4.39 4.33 1wktA8 THR 51 HB -0.34 0.02 0.17 -0.04 4.32 4.13 1wktA8 THR 51 HG23 -1.36 0.02 -0.14 -0.04 1.22 -0.30 1wktA8 ILE 52 H -0.17 0.67 0.23 -0.55 8.25 8.44 1wktA8 ILE 52 HA 0.25 0.14 0.95 -0.75 4.18 4.77 1wktA8 ILE 52 HB -0.04 0.08 0.16 -0.04 1.89 2.05 1wktA8 ILE 52 HG12 0.06 0.01 -0.00 -0.04 1.49 1.52 1wktA8 ILE 52 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.05 1wktA8 ILE 52 HG23 0.12 0.02 -0.05 -0.04 0.93 0.99 1wktA8 ILE 52 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.68 1wktA8 TRP 53 H 0.42 0.79 0.25 -0.55 7.97 8.88 1wktA8 TRP 53 HA 0.10 0.19 0.78 -0.75 4.62 4.93 1wktA8 TRP 53 HB2 0.03 -0.09 -0.05 -0.04 3.23 3.07 1wktA8 TRP 53 HB3 -0.01 0.10 -0.06 -0.04 3.23 3.21 1wktA8 TRP 53 HD1 -0.02 0.14 -0.72 -0.04 7.22 6.58 1wktA8 TRP 53 HE1 0.00 0.01 -0.26 -0.04 10.20 9.91 1wktA8 TRP 53 HE3 0.06 -0.09 -0.41 -0.04 7.59 7.11 1wktA8 TRP 53 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.33 1wktA8 TRP 53 HZ3 0.06 0.01 -0.07 -0.04 7.13 7.10 1wktA8 TRP 53 HH2 0.04 -0.02 -0.05 -0.04 7.19 7.12 1wktA8 GLU 54 H 0.12 0.73 0.21 -0.55 8.60 9.11 1wktA8 GLU 54 HA 0.12 0.10 0.67 -0.75 4.29 4.42 1wktA8 GLU 54 HB2 -1.40 0.01 0.08 -0.04 2.09 0.73 1wktA8 GLU 54 HB3 -0.27 -0.14 0.31 -0.04 1.99 1.85 1wktA8 GLU 54 HG2 -0.20 0.02 -0.25 -0.04 2.34 1.87 1wktA8 GLU 54 HG3 -0.45 0.04 0.01 -0.04 2.34 1.90 1wktA8 GLY 55 H 0.07 0.40 0.15 -0.55 8.43 8.51 1wktA8 GLY 55 HA2 -0.07 0.05 0.03 -0.51 4.01 3.50 1wktA8 GLY 55 HA3 -0.04 -0.03 -0.17 -0.51 4.01 3.27 1wktA8 SER 56 H -0.07 0.14 0.02 -0.55 8.46 8.00 1wktA8 SER 56 HA -0.07 0.17 0.33 -0.75 4.49 4.16 1wktA8 SER 56 HB2 -0.05 0.01 0.23 -0.04 3.95 4.10 1wktA8 SER 56 HB3 -0.05 0.07 0.14 -0.04 3.93 4.05 1wktA8 GLY 57 H -0.12 0.39 0.16 -0.55 8.43 8.32 1wktA8 GLY 57 HA2 -0.15 0.10 0.16 -0.51 4.01 3.62 1wktA8 GLY 57 HA3 -0.14 0.14 0.68 -0.51 4.01 4.18 1wktA8 CYS 58 H -0.27 0.13 0.06 -0.55 8.50 7.87 1wktA8 CYS 58 HA -0.98 0.01 0.20 -0.75 4.58 3.06 1wktA8 CYS 58 HB2 -2.97 -0.00 0.06 -0.04 2.97 0.02 1wktA8 CYS 58 HB3 -0.98 -0.02 -0.03 -0.04 2.97 1.90 1wktA8 VAL 59 H -0.28 0.14 -0.29 -0.55 8.24 7.25 1wktA8 VAL 59 HA -0.14 0.22 0.59 -0.75 4.13 4.04 1wktA8 VAL 59 HB -0.07 -0.07 0.01 -0.04 2.12 1.95 1wktA8 VAL 59 HG13 -0.15 0.10 -0.23 -0.04 0.97 0.65 1wktA8 VAL 59 HG23 -0.11 -0.05 -0.51 -0.04 0.95 0.23 1wktA8 GLY 60 H 0.03 0.18 0.09 -0.55 8.43 8.19 1wktA8 GLY 60 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 1wktA8 GLY 60 HA3 -0.02 -0.05 0.53 -0.51 4.01 3.96 1wktA8 ARG 61 H -0.15 0.05 0.23 -0.55 8.46 8.04 1wktA8 ARG 61 HA 0.00 0.14 0.66 -0.75 4.34 4.38 1wktA8 ARG 61 HB2 -0.41 -0.06 0.10 -0.04 1.90 1.49 1wktA8 ARG 61 HB3 -0.04 0.12 0.01 -0.04 1.80 1.85 1wktA8 ARG 61 HG2 -0.02 0.05 0.07 -0.04 1.67 1.72 1wktA8 ARG 61 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.52 1wktA8 ARG 61 HD2 -0.14 -0.03 0.02 -0.04 3.22 3.03 1wktA8 ARG 61 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.21 1wktA8 SER 62 H -0.05 0.21 0.20 -0.55 8.46 8.27 1wktA8 SER 62 HA -0.20 0.15 0.82 -0.75 4.49 4.51 1wktA8 SER 62 HB2 -0.91 0.01 0.03 -0.04 3.95 3.04 1wktA8 SER 62 HB3 -1.72 0.06 -0.07 -0.04 3.93 2.16 1wktA8 THR 63 H -0.20 0.71 0.13 -0.55 8.28 8.37 1wktA8 THR 63 HA -0.07 0.11 0.75 -0.75 4.39 4.44 1wktA8 THR 63 HB -0.11 0.04 -0.08 -0.04 4.32 4.12 1wktA8 THR 63 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 1wktA8 THR 64 H -0.10 0.18 0.08 -0.55 8.28 7.89 1wktA8 THR 64 HA -0.13 0.12 0.79 -0.75 4.39 4.42 1wktA8 THR 64 HB -0.10 0.00 0.12 -0.04 4.32 4.30 1wktA8 THR 64 HG23 -0.06 -0.00 0.10 -0.04 1.22 1.22 1wktA8 MET 65 H -0.09 0.70 0.43 -0.55 8.47 8.96 1wktA8 MET 65 HA -0.09 0.15 0.91 -0.75 4.52 4.74 1wktA8 MET 65 HB2 -0.10 0.02 -0.05 -0.04 2.15 1.97 1wktA8 MET 65 HB3 -0.10 -0.07 0.12 -0.04 2.03 1.94 1wktA8 MET 65 HG2 -0.13 -0.05 -0.09 -0.04 2.63 2.33 1wktA8 MET 65 HG3 -0.11 0.12 -0.15 -0.04 2.56 2.39 1wktA8 MET 65 HE3 -0.12 0.03 -0.01 -0.04 2.10 1.97 1wktA8 CYS 66 H -0.07 0.23 0.09 -0.55 8.50 8.20 1wktA8 CYS 66 HA -0.06 0.04 0.89 -0.75 4.58 4.70 1wktA8 CYS 66 HB2 -0.05 0.04 0.03 -0.04 2.97 2.95 1wktA8 CYS 66 HB3 -0.04 0.01 -0.08 -0.04 2.97 2.82 1wktA8 CYS 67 H -0.06 0.63 0.24 -0.55 8.50 8.75 1wktA8 CYS 67 HA -0.05 0.12 0.29 -0.75 4.58 4.18 1wktA8 CYS 67 HB2 -0.08 0.04 -0.27 -0.04 2.97 2.62 1wktA8 CYS 67 HB3 -0.08 -0.06 -0.06 -0.04 2.97 2.73 1wktA8 PRO 68 HA -0.04 -0.10 0.40 -0.51 4.44 4.19 1wktA8 PRO 68 HB2 -0.03 0.17 -0.05 -0.04 2.28 2.34 1wktA8 PRO 68 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1wktA8 PRO 68 HG2 -0.03 0.11 -0.05 -0.04 2.03 2.03 1wktA8 PRO 68 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 1wktA8 PRO 68 HD2 -0.04 0.16 0.11 -0.04 3.68 3.87 1wktA8 PRO 68 HD3 -0.04 0.10 0.02 -0.04 3.65 3.69 1wktA8 ALA 69 H -0.05 -0.00 -0.06 -0.55 8.40 7.74 1wktA8 ALA 69 HA -0.10 0.09 0.20 -0.75 4.34 3.77 1wktA8 ALA 69 HB3 -0.07 -0.00 -0.03 -0.04 1.41 1.27 1wktA8 ASN 70 H -0.09 0.36 0.45 -0.55 8.53 8.71 1wktA8 ASN 70 HA -0.01 0.09 0.32 -0.75 4.76 4.39 1wktA8 ASN 70 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 1wktA8 ASN 70 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.90 1wktA8 ASN 70 HD21 -0.02 -0.06 -0.19 -0.04 7.03 6.72 1wktA8 ASN 70 HD22 -0.02 0.39 -0.02 -0.04 7.74 8.05 1wktA8 THR 71 H -0.03 0.51 0.13 -0.55 8.28 8.34 1wktA8 THR 71 HA 0.00 0.08 0.75 -0.75 4.39 4.47 1wktA8 THR 71 HB -0.03 0.03 -0.11 -0.04 4.32 4.16 1wktA8 THR 71 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.15 1wktA8 CYS 72 H 0.03 0.18 0.13 -0.55 8.50 8.29 1wktA8 CYS 72 HA 0.08 0.11 0.85 -0.75 4.58 4.86 1wktA8 CYS 72 HB2 0.04 0.04 0.07 -0.04 2.97 3.08 1wktA8 CYS 72 HB3 0.06 0.01 0.16 -0.04 2.97 3.16 1wktA8 CYS 73 H 0.14 0.73 0.19 -0.55 8.50 9.01 1wktA8 CYS 73 HA -0.03 0.13 0.71 -0.75 4.58 4.63 1wktA8 CYS 73 HB2 -0.07 -0.11 0.05 -0.04 2.97 2.80 1wktA8 CYS 73 HB3 -0.08 0.04 -0.10 -0.04 2.97 2.79 1wktA8 ASN 74 H -0.24 0.16 0.10 -0.55 8.53 8.01 1wktA8 ASN 74 HA -1.41 0.08 0.61 -0.75 4.76 3.29 1wktA8 ASN 74 HB2 -1.48 -0.04 0.10 -0.04 2.88 1.41 1wktA8 ASN 74 HB3 -0.57 -0.02 0.12 -0.04 2.79 2.28 1wktA8 ASN 74 HD21 -1.67 0.32 0.26 -0.04 7.03 5.90 1wktA8 ASN 74 HD22 -0.76 -0.04 0.00 -0.04 7.74 6.90 1wktA8 ILE 75 H -0.56 0.55 0.31 -0.55 8.25 8.00 1wktA8 ILE 75 HA -0.22 0.04 0.59 -0.75 4.18 3.84 1wktA8 ILE 75 HB -0.17 0.02 -0.03 -0.04 1.89 1.67 1wktA8 ILE 75 HG12 -0.10 -0.02 -0.11 -0.04 1.49 1.21 1wktA8 ILE 75 HG13 -0.14 0.00 -0.06 -0.04 1.21 0.97 1wktA8 ILE 75 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.73 1wktA8 ILE 75 HD13 -0.18 -0.02 -0.18 -0.04 0.88 0.46 1wktA8 ASN 76 H -0.20 0.32 0.04 -0.55 8.53 8.15 1wktA8 ASN 76 HA -0.12 0.00 0.58 -0.75 4.76 4.47 1wktA8 ASN 76 HB2 -0.11 -0.02 0.01 -0.04 2.88 2.73 1wktA8 ASN 76 HB3 -0.11 0.05 0.06 -0.04 2.79 2.74 1wktA8 ASN 76 HD21 -0.13 -0.03 0.07 -0.04 7.03 6.90 1wktA8 ASN 76 HD22 -0.17 0.04 0.01 -0.04 7.74 7.58 1wktA8 THR 77 H -0.19 0.11 0.15 -0.55 8.28 7.79 1wktA8 THR 77 HA -0.23 0.23 0.78 -0.75 4.39 4.42 1wktA8 THR 77 HB -0.42 -0.02 -0.10 -0.04 4.32 3.74 1wktA8 THR 77 HG23 -1.52 -0.02 -0.16 -0.04 1.22 -0.52 1wktA8 GLY 78 H -0.13 -0.00 0.11 -0.55 8.43 7.86 1wktA8 GLY 78 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1wktA8 GLY 78 HA3 -0.02 0.14 0.52 -0.51 4.01 4.15 1wktA8 PHE 79 H -0.21 0.16 -0.18 -0.55 8.34 7.56 1wktA8 PHE 79 HA 0.05 0.09 0.21 -0.75 4.62 4.22 1wktA8 PHE 79 HB2 0.03 0.08 0.03 -0.04 3.15 3.25 1wktA8 PHE 79 HB3 0.02 0.09 0.11 -0.04 3.06 3.24 1wktA8 PHE 79 HD2 0.01 0.12 -0.41 -0.04 7.28 6.96 1wktA8 PHE 79 HE2 -0.00 0.02 -0.31 -0.04 7.38 7.05 1wktA8 PHE 79 HZ -0.03 -0.02 -0.42 -0.04 7.32 6.80 1wktA8 TYR 80 H 0.32 0.16 0.09 -0.55 8.29 8.31 1wktA8 TYR 80 HA 0.09 0.08 0.66 -0.75 4.56 4.63 1wktA8 TYR 80 HB2 0.06 -0.00 0.09 -0.04 3.06 3.17 1wktA8 TYR 80 HB3 0.09 -0.02 0.14 -0.04 2.98 3.15 1wktA8 TYR 80 HD2 0.05 -0.06 0.04 -0.04 7.15 7.14 1wktA8 TYR 80 HE2 0.04 -0.01 0.05 -0.04 6.85 6.90 1wktA8 ILE 81 H 0.27 0.13 0.18 -0.55 8.25 8.28 1wktA8 ILE 81 HA 0.18 0.15 0.60 -0.75 4.18 4.35 1wktA8 ILE 81 HB 0.14 0.06 -0.03 -0.04 1.89 2.02 1wktA8 ILE 81 HG12 0.17 -0.02 0.16 -0.04 1.49 1.76 1wktA8 ILE 81 HG13 0.08 -0.00 -0.03 -0.04 1.21 1.22 1wktA8 ILE 81 HG23 0.15 0.02 -0.21 -0.04 0.93 0.85 1wktA8 ILE 81 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 1wktA8 ARG 82 H 0.00 0.47 0.30 -0.55 8.46 8.69 1wktA8 ARG 82 HA -0.05 0.32 0.84 -0.75 4.34 4.70 1wktA8 ARG 82 HB2 -0.13 0.10 -0.17 -0.04 1.90 1.65 1wktA8 ARG 82 HB3 -0.10 -0.11 0.18 -0.04 1.80 1.74 1wktA8 ARG 82 HG2 -0.32 -0.07 -0.01 -0.04 1.67 1.23 1wktA8 ARG 82 HG3 -0.69 0.18 -0.35 -0.04 1.67 0.76 1wktA8 ARG 82 HD2 -1.43 -0.11 -0.26 -0.04 3.22 1.39 1wktA8 ARG 82 HD3 -0.50 0.16 -0.26 -0.04 3.22 2.57 1wktA8 SER 83 H 0.13 0.27 0.19 -0.55 8.46 8.51 1wktA8 SER 83 HA 0.08 0.22 0.32 -0.75 4.49 4.36 1wktA8 SER 83 HB2 -0.03 0.01 0.16 -0.04 3.95 4.04 1wktA8 SER 83 HB3 -0.04 0.20 0.26 -0.04 3.93 4.30 1wktA8 TYR 84 H -0.02 0.40 0.27 -0.55 8.29 8.39 1wktA8 TYR 84 HA 0.46 0.15 0.42 -0.75 4.56 4.84 1wktA8 TYR 84 HB2 0.12 0.01 0.02 -0.04 3.06 3.18 1wktA8 TYR 84 HB3 0.12 0.02 0.05 -0.04 2.98 3.13 1wktA8 TYR 84 HD2 0.08 -0.03 -0.34 -0.04 7.15 6.82 1wktA8 TYR 84 HE2 0.02 0.03 -0.07 -0.04 6.85 6.80 1wktA8 ARG 85 H 0.51 0.61 0.28 -0.55 8.46 9.31 1wktA8 ARG 85 HA 0.17 0.24 0.76 -0.75 4.34 4.75 1wktA8 ARG 85 HB2 0.42 0.11 0.13 -0.04 1.90 2.51 1wktA8 ARG 85 HB3 0.52 -0.17 0.20 -0.04 1.80 2.32 1wktA8 ARG 85 HG2 0.27 0.17 -0.06 -0.04 1.67 2.01 1wktA8 ARG 85 HG3 0.19 0.02 0.24 -0.04 1.67 2.08 1wktA8 ARG 85 HD2 0.45 0.01 -0.01 -0.04 3.22 3.62 1wktA8 ARG 85 HD3 0.26 -0.10 -0.11 -0.04 3.22 3.23 1wktA8 ARG 86 H 0.30 0.83 0.38 -0.55 8.46 9.43 1wktA8 ARG 86 HA 0.17 0.01 0.84 -0.75 4.34 4.61 1wktA8 ARG 86 HB2 0.09 0.08 0.01 -0.04 1.90 2.03 1wktA8 ARG 86 HB3 0.09 -0.08 -0.07 -0.04 1.80 1.70 1wktA8 ARG 86 HG2 -0.05 -0.16 -0.25 -0.04 1.67 1.16 1wktA8 ARG 86 HG3 -0.06 0.07 0.03 -0.04 1.67 1.66 1wktA8 ARG 86 HD2 -0.30 0.10 -0.09 -0.04 3.22 2.90 1wktA8 ARG 86 HD3 -0.90 0.04 -0.12 -0.04 3.22 2.20 1wktA8 VAL 87 H 0.14 0.56 0.43 -0.55 8.24 8.83 1wktA8 VAL 87 HA 0.26 0.20 0.70 -0.75 4.13 4.54 1wktA8 VAL 87 HB 0.11 0.03 -0.04 -0.04 2.12 2.17 1wktA8 VAL 87 HG13 0.11 0.03 -0.08 -0.04 0.97 0.99 1wktA8 VAL 87 HG23 0.06 -0.05 -0.27 -0.04 0.95 0.64 1wktA8 GLU 88 H 0.14 0.21 0.11 -0.55 8.60 8.51 1wktA8 GLU 88 HA 0.42 0.17 0.36 -0.75 4.29 4.49 1wktA8 GLU 88 HB2 0.10 0.09 0.04 -0.04 2.09 2.28 1wktA8 GLU 88 HB3 0.15 0.12 -0.04 -0.04 1.99 2.17 1wktA8 GLU 88 HG2 0.08 -0.05 -0.36 -0.04 2.34 1.98 1wktA8 GLU 88 HG3 0.05 -0.10 -0.03 -0.04 2.34 2.23