============================================================================= 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 9.659 1.933 -7.889 -99.200 -91.000 TRP 20 1.040 12.200 4.771 -1.767 -99.200 -91.000 TRP6 20 1.020 12.298 3.639 -3.874 -99.200 -91.000 TRP 24 1.040 6.147 -10.457 1.507 -99.200 -91.000 TRP6 24 1.020 4.695 -11.171 -0.261 -99.200 -91.000 HIS 35 0.900 -3.334 10.851 -0.425 -99.200 -91.000 TRP 36 1.040 -0.891 10.082 -3.472 -99.200 -91.000 TRP6 36 1.020 -2.071 10.052 -5.549 -99.200 -91.000 TRP 53 1.040 -5.537 -4.315 9.232 -99.200 -91.000 TRP6 53 1.020 -3.805 -5.320 7.932 -99.200 -91.000 PHE 79 1.000 -10.547 1.760 5.591 -99.200 -91.000 TYR 80 0.840 -5.624 8.917 8.218 -99.200 -91.000 TYR 84 0.840 1.754 -0.557 2.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA9 GLY 1 HA2 -0.02 0.11 0.23 -0.51 4.01 3.83 1wktA9 GLY 1 HA3 -0.02 -0.11 0.26 -0.51 4.01 3.64 1wktA9 ASP 2 H -0.02 0.23 -0.04 -0.55 8.40 8.02 1wktA9 ASP 2 HA 0.00 0.07 0.66 -0.75 4.63 4.61 1wktA9 ASP 2 HB2 0.03 -0.07 -0.06 -0.04 2.71 2.57 1wktA9 ASP 2 HB3 0.01 0.10 -0.09 -0.04 2.70 2.67 1wktA9 GLY 3 H 0.00 0.66 0.11 -0.55 8.43 8.66 1wktA9 GLY 3 HA2 0.03 0.05 0.06 -0.51 4.01 3.64 1wktA9 GLY 3 HA3 -0.15 0.09 -0.19 -0.51 4.01 3.25 1wktA9 TYR 4 H -0.76 0.04 0.04 -0.55 8.29 7.06 1wktA9 TYR 4 HA 0.08 0.28 0.85 -0.75 4.56 5.01 1wktA9 TYR 4 HB2 -0.18 -0.01 0.08 -0.04 3.06 2.90 1wktA9 TYR 4 HB3 0.33 0.14 -0.04 -0.04 2.98 3.37 1wktA9 TYR 4 HD2 0.03 0.09 -0.13 -0.04 7.15 7.11 1wktA9 TYR 4 HE2 0.06 0.06 -0.17 -0.04 6.85 6.76 1wktA9 LEU 5 H 0.12 0.26 0.02 -0.55 8.37 8.24 1wktA9 LEU 5 HA 0.05 0.20 0.62 -0.75 4.35 4.47 1wktA9 LEU 5 HB2 0.03 -0.06 -0.05 -0.04 1.64 1.53 1wktA9 LEU 5 HB3 0.11 -0.01 0.13 -0.04 1.64 1.83 1wktA9 LEU 5 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 1wktA9 LEU 5 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1wktA9 LEU 5 HD23 0.17 0.01 -0.18 -0.04 0.89 0.85 1wktA9 ILE 6 H -0.02 0.43 0.23 -0.55 8.25 8.35 1wktA9 ILE 6 HA -0.02 0.26 0.84 -0.75 4.18 4.50 1wktA9 ILE 6 HB -0.46 0.07 -0.05 -0.04 1.89 1.40 1wktA9 ILE 6 HG12 -0.35 0.02 0.05 -0.04 1.49 1.16 1wktA9 ILE 6 HG13 -0.39 0.01 -0.32 -0.04 1.21 0.48 1wktA9 ILE 6 HG23 -0.75 -0.01 -0.05 -0.04 0.93 0.08 1wktA9 ILE 6 HD13 -1.86 -0.01 -0.10 -0.04 0.88 -1.13 1wktA9 MET 7 H -0.03 0.26 0.26 -0.55 8.47 8.41 1wktA9 MET 7 HA -0.05 0.23 0.53 -0.75 4.52 4.47 1wktA9 MET 7 HB2 -0.08 0.01 -0.16 -0.04 2.15 1.88 1wktA9 MET 7 HB3 -0.20 -0.01 -0.08 -0.04 2.03 1.70 1wktA9 MET 7 HG2 0.08 -0.01 -0.03 -0.04 2.63 2.63 1wktA9 MET 7 HG3 0.02 0.01 -0.15 -0.04 2.56 2.39 1wktA9 MET 7 HE3 -0.14 -0.00 -0.29 -0.04 2.10 1.62 1wktA9 CYS 8 H 0.06 0.65 0.29 -0.55 8.50 8.95 1wktA9 CYS 8 HA 0.03 0.19 0.89 -0.75 4.58 4.94 1wktA9 CYS 8 HB2 0.07 0.20 -0.10 -0.04 2.97 3.11 1wktA9 CYS 8 HB3 -0.00 -0.10 -0.10 -0.04 2.97 2.73 1wktA9 LYS 9 H 0.06 0.49 0.20 -0.55 8.42 8.62 1wktA9 LYS 9 HA 0.26 0.14 0.80 -0.75 4.32 4.77 1wktA9 LYS 9 HB2 0.12 0.03 0.04 -0.04 1.87 2.01 1wktA9 LYS 9 HB3 0.12 0.07 -0.09 -0.04 1.79 1.85 1wktA9 LYS 9 HG2 0.06 0.24 0.19 -0.04 1.46 1.90 1wktA9 LYS 9 HG3 0.02 -0.09 0.10 -0.04 1.46 1.45 1wktA9 LYS 9 HD2 0.06 0.08 0.06 -0.04 1.69 1.84 1wktA9 LYS 9 HD3 0.03 -0.12 0.09 -0.04 1.68 1.65 1wktA9 LYS 9 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1wktA9 LYS 9 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1wktA9 ASN 10 H -0.07 0.11 -0.04 -0.55 8.53 7.98 1wktA9 ASN 10 HA -0.92 0.26 0.56 -0.75 4.76 3.91 1wktA9 ASN 10 HB2 -0.42 -0.08 0.13 -0.04 2.88 2.46 1wktA9 ASN 10 HB3 -0.21 0.12 0.01 -0.04 2.79 2.66 1wktA9 ASN 10 HD21 -0.11 0.01 -0.02 -0.04 7.03 6.87 1wktA9 ASN 10 HD22 -0.07 0.32 -0.37 -0.04 7.74 7.58 1wktA9 CYS 11 H -1.00 0.21 0.03 -0.55 8.50 7.19 1wktA9 CYS 11 HA -0.24 0.10 0.18 -0.75 4.58 3.87 1wktA9 CYS 11 HB2 -1.60 0.04 0.03 -0.04 2.97 1.39 1wktA9 CYS 11 HB3 -0.55 0.01 0.01 -0.04 2.97 2.41 1wktA9 ASP 12 H -0.23 0.06 -0.90 -0.55 8.40 6.78 1wktA9 ASP 12 HA -0.06 0.24 0.54 -0.75 4.63 4.60 1wktA9 ASP 12 HB2 -0.13 0.05 -0.22 -0.04 2.71 2.37 1wktA9 ASP 12 HB3 -0.11 0.01 -0.02 -0.04 2.70 2.53 1wktA9 PRO 13 HA 0.01 0.17 0.22 -0.51 4.44 4.33 1wktA9 PRO 13 HB2 0.02 0.06 -0.06 -0.04 2.28 2.26 1wktA9 PRO 13 HB3 -0.15 0.02 -0.05 -0.04 2.02 1.80 1wktA9 PRO 13 HG2 0.03 0.04 -0.05 -0.04 2.03 2.01 1wktA9 PRO 13 HG3 0.02 0.02 -0.08 -0.04 2.03 1.95 1wktA9 PRO 13 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1wktA9 PRO 13 HD3 0.00 0.25 -0.05 -0.04 3.65 3.81 1wktA9 ASN 14 H 0.02 0.00 -0.48 -0.55 8.53 7.52 1wktA9 ASN 14 HA 0.04 0.15 0.65 -0.75 4.76 4.85 1wktA9 ASN 14 HB2 0.03 0.02 0.03 -0.04 2.88 2.91 1wktA9 ASN 14 HB3 0.01 -0.08 0.02 -0.04 2.79 2.70 1wktA9 ASN 14 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1wktA9 ASN 14 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.65 1wktA9 THR 15 H -0.01 0.05 -0.19 -0.55 8.28 7.59 1wktA9 THR 15 HA -0.00 0.19 0.58 -0.75 4.39 4.41 1wktA9 THR 15 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1wktA9 THR 15 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.02 1wktA9 GLY 16 H 0.01 0.25 -0.30 -0.55 8.43 7.85 1wktA9 GLY 16 HA2 -0.00 0.09 0.75 -0.51 4.01 4.33 1wktA9 GLY 16 HA3 -0.02 -0.08 0.20 -0.51 4.01 3.60 1wktA9 SER 17 H 0.04 0.12 0.10 -0.55 8.46 8.17 1wktA9 SER 17 HA 0.10 0.11 0.60 -0.75 4.49 4.55 1wktA9 SER 17 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 1wktA9 SER 17 HB3 0.07 0.05 0.11 -0.04 3.93 4.11 1wktA9 CYS 18 H 0.18 0.25 0.28 -0.55 8.50 8.67 1wktA9 CYS 18 HA 0.01 0.11 1.06 -0.75 4.58 5.01 1wktA9 CYS 18 HB2 -0.03 -0.02 0.05 -0.04 2.97 2.93 1wktA9 CYS 18 HB3 -0.37 0.03 -0.07 -0.04 2.97 2.52 1wktA9 ASP 19 H -0.01 0.53 0.25 -0.55 8.40 8.61 1wktA9 ASP 19 HA 0.13 0.13 0.82 -0.75 4.63 4.95 1wktA9 ASP 19 HB2 0.10 0.02 0.05 -0.04 2.71 2.83 1wktA9 ASP 19 HB3 0.09 0.05 0.05 -0.04 2.70 2.85 1wktA9 TRP 20 H 0.33 0.36 0.07 -0.55 7.97 8.18 1wktA9 TRP 20 HA 0.06 0.07 0.60 -0.75 4.62 4.60 1wktA9 TRP 20 HB2 0.02 0.03 0.20 -0.04 3.23 3.44 1wktA9 TRP 20 HB3 0.02 0.00 0.17 -0.04 3.23 3.39 1wktA9 TRP 20 HD1 -0.00 0.16 0.07 -0.04 7.22 7.41 1wktA9 TRP 20 HE1 -0.07 0.10 0.04 -0.04 10.20 10.23 1wktA9 TRP 20 HE3 0.03 0.01 -0.01 -0.04 7.59 7.58 1wktA9 TRP 20 HZ2 -0.30 0.07 -0.05 -0.04 7.44 7.13 1wktA9 TRP 20 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.04 1wktA9 TRP 20 HH2 -0.83 -0.02 -0.06 -0.04 7.19 6.24 1wktA9 LYS 21 H 0.13 0.52 -0.53 -0.55 8.42 7.99 1wktA9 LYS 21 HA 0.13 0.14 0.72 -0.75 4.32 4.55 1wktA9 LYS 21 HB2 0.11 -0.05 -0.13 -0.04 1.87 1.76 1wktA9 LYS 21 HB3 0.09 0.07 -0.06 -0.04 1.79 1.84 1wktA9 LYS 21 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1wktA9 LYS 21 HG3 0.06 0.07 0.08 -0.04 1.46 1.63 1wktA9 LYS 21 HD2 0.07 -0.08 0.16 -0.04 1.69 1.80 1wktA9 LYS 21 HD3 0.08 0.05 0.08 -0.04 1.68 1.85 1wktA9 LYS 21 HE2 0.04 0.00 0.05 -0.04 2.99 3.04 1wktA9 LYS 21 HE3 0.05 0.00 0.05 -0.04 2.99 3.05 1wktA9 GLN 22 H 0.08 0.12 0.13 -0.55 8.47 8.25 1wktA9 GLN 22 HA 0.10 0.03 0.55 -0.75 4.36 4.29 1wktA9 GLN 22 HB2 0.08 0.04 0.13 -0.04 2.15 2.36 1wktA9 GLN 22 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 1wktA9 GLN 22 HG2 0.10 0.05 -0.19 -0.04 2.40 2.33 1wktA9 GLN 22 HG3 0.16 -0.18 0.16 -0.04 2.39 2.49 1wktA9 GLN 22 HE21 0.27 0.49 0.06 -0.04 6.97 7.75 1wktA9 GLN 22 HE22 0.19 -0.01 -0.01 -0.04 7.69 7.82 1wktA9 ASN 23 H 0.10 0.01 0.27 -0.55 8.53 8.36 1wktA9 ASN 23 HA -0.16 0.21 0.58 -0.75 4.76 4.64 1wktA9 ASN 23 HB2 -0.87 -0.02 0.11 -0.04 2.88 2.07 1wktA9 ASN 23 HB3 -0.16 0.14 -0.14 -0.04 2.79 2.59 1wktA9 ASN 23 HD21 0.13 0.19 0.07 -0.04 7.03 7.37 1wktA9 ASN 23 HD22 0.17 0.45 0.21 -0.04 7.74 8.53 1wktA9 TRP 24 H 0.24 0.14 0.16 -0.55 7.97 7.96 1wktA9 TRP 24 HA -0.01 -0.03 0.82 -0.75 4.62 4.65 1wktA9 TRP 24 HB2 0.01 -0.03 0.08 -0.04 3.23 3.25 1wktA9 TRP 24 HB3 0.01 0.03 0.18 -0.04 3.23 3.41 1wktA9 TRP 24 HD1 0.01 0.03 -0.17 -0.04 7.22 7.04 1wktA9 TRP 24 HE1 0.01 0.05 -0.09 -0.04 10.20 10.13 1wktA9 TRP 24 HE3 0.02 -0.08 -0.08 -0.04 7.59 7.41 1wktA9 TRP 24 HZ2 0.01 0.05 -0.04 -0.04 7.44 7.42 1wktA9 TRP 24 HZ3 0.02 -0.48 -0.28 -0.04 7.13 6.35 1wktA9 TRP 24 HH2 0.01 0.06 -0.05 -0.04 7.19 7.18 1wktA9 ASN 25 H -0.54 0.22 0.23 -0.55 8.53 7.89 1wktA9 ASN 25 HA -0.31 0.08 0.30 -0.75 4.76 4.08 1wktA9 ASN 25 HB2 -0.26 0.07 -0.26 -0.04 2.88 2.38 1wktA9 ASN 25 HB3 -0.21 0.02 0.14 -0.04 2.79 2.70 1wktA9 ASN 25 HD21 -0.17 0.01 0.00 -0.04 7.03 6.83 1wktA9 ASN 25 HD22 -0.53 0.00 -0.00 -0.04 7.74 7.17 1wktA9 THR 26 H -0.13 0.19 -0.29 -0.55 8.28 7.50 1wktA9 THR 26 HA -0.07 0.12 0.66 -0.75 4.39 4.34 1wktA9 THR 26 HB -0.00 0.08 -0.15 -0.04 4.32 4.21 1wktA9 THR 26 HG23 -0.04 0.00 -0.39 -0.04 1.22 0.75 1wktA9 CYS 27 H -0.10 0.16 0.06 -0.55 8.50 8.06 1wktA9 CYS 27 HA -0.26 0.10 0.66 -0.75 4.58 4.34 1wktA9 CYS 27 HB2 -0.19 -0.03 0.04 -0.04 2.97 2.75 1wktA9 CYS 27 HB3 -0.14 -0.02 0.16 -0.04 2.97 2.92 1wktA9 VAL 28 H -0.16 0.31 0.28 -0.55 8.24 8.12 1wktA9 VAL 28 HA -0.06 0.07 0.92 -0.75 4.13 4.30 1wktA9 VAL 28 HB -0.19 0.12 0.19 -0.04 2.12 2.19 1wktA9 VAL 28 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1wktA9 VAL 28 HG23 -0.07 -0.00 -0.25 -0.04 0.95 0.59 1wktA9 GLY 29 H -0.01 0.14 0.21 -0.55 8.43 8.22 1wktA9 GLY 29 HA2 0.03 0.16 0.86 -0.51 4.01 4.55 1wktA9 GLY 29 HA3 0.01 -0.02 0.33 -0.51 4.01 3.81 1wktA9 ILE 30 H 0.07 0.80 0.36 -0.55 8.25 8.93 1wktA9 ILE 30 HA 0.10 0.06 0.56 -0.75 4.18 4.14 1wktA9 ILE 30 HB 0.08 0.04 -0.27 -0.04 1.89 1.70 1wktA9 ILE 30 HG12 0.22 -0.05 -0.26 -0.04 1.49 1.36 1wktA9 ILE 30 HG13 0.17 -0.03 -0.16 -0.04 1.21 1.16 1wktA9 ILE 30 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1wktA9 ILE 30 HD13 0.25 0.07 -0.43 -0.04 0.88 0.74 1wktA9 GLY 31 H 0.10 0.28 0.18 -0.55 8.43 8.44 1wktA9 GLY 31 HA2 0.16 0.11 0.22 -0.51 4.01 4.00 1wktA9 GLY 31 HA3 0.11 0.07 0.50 -0.51 4.01 4.18 1wktA9 ALA 32 H 0.10 0.18 0.14 -0.55 8.40 8.28 1wktA9 ALA 32 HA 0.07 0.03 0.40 -0.75 4.34 4.09 1wktA9 ALA 32 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1wktA9 ASN 33 H 0.10 0.10 0.00 -0.55 8.53 8.18 1wktA9 ASN 33 HA 0.11 0.04 0.24 -0.75 4.76 4.40 1wktA9 ASN 33 HB2 0.11 0.13 0.18 -0.04 2.88 3.25 1wktA9 ASN 33 HB3 0.14 0.04 0.18 -0.04 2.79 3.10 1wktA9 ASN 33 HD21 0.05 0.03 0.03 -0.04 7.03 7.10 1wktA9 ASN 33 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 1wktA9 VAL 34 H 0.14 0.04 -1.19 -0.55 8.24 6.68 1wktA9 VAL 34 HA 0.19 0.03 -0.03 -0.75 4.13 3.56 1wktA9 VAL 34 HB 0.11 0.02 0.04 -0.04 2.12 2.25 1wktA9 VAL 34 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.74 1wktA9 VAL 34 HG23 0.10 0.03 -0.09 -0.04 0.95 0.94 1wktA9 HIS 35 H 0.35 0.36 0.42 -0.55 8.41 9.01 1wktA9 HIS 35 HA -0.09 0.01 0.50 -0.75 4.63 4.30 1wktA9 HIS 35 HB2 -0.16 0.13 0.23 -0.04 3.26 3.42 1wktA9 HIS 35 HB3 0.04 -0.03 -0.26 -0.04 3.20 2.91 1wktA9 HIS 35 HD2 0.34 0.31 0.11 -0.04 6.97 7.68 1wktA9 HIS 35 HE1 0.09 -0.06 0.01 -0.04 7.75 7.74 1wktA9 TRP 36 H 0.16 0.52 0.23 -0.55 7.97 8.34 1wktA9 TRP 36 HA -0.17 0.18 0.91 -0.75 4.62 4.78 1wktA9 TRP 36 HB2 -0.13 0.04 -0.24 -0.04 3.23 2.87 1wktA9 TRP 36 HB3 -0.13 -0.03 -0.33 -0.04 3.23 2.70 1wktA9 TRP 36 HD1 -0.38 -0.01 -0.41 -0.04 7.22 6.38 1wktA9 TRP 36 HE1 -1.15 0.07 -0.06 -0.04 10.20 9.02 1wktA9 TRP 36 HE3 -0.12 -0.01 -0.32 -0.04 7.59 7.11 1wktA9 TRP 36 HZ2 -0.08 0.03 -0.02 -0.04 7.44 7.33 1wktA9 TRP 36 HZ3 -0.07 0.00 -0.10 -0.04 7.13 6.92 1wktA9 TRP 36 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.09 1wktA9 MET 37 H -0.09 0.71 0.28 -0.55 8.47 8.82 1wktA9 MET 37 HA -0.06 0.13 0.94 -0.75 4.52 4.78 1wktA9 MET 37 HB2 -0.21 -0.04 -0.01 -0.04 2.15 1.85 1wktA9 MET 37 HB3 -0.10 0.01 0.04 -0.04 2.03 1.93 1wktA9 MET 37 HG2 -0.02 -0.03 -0.25 -0.04 2.63 2.29 1wktA9 MET 37 HG3 -0.07 0.10 -0.16 -0.04 2.56 2.38 1wktA9 MET 37 HE3 -0.03 0.01 -0.18 -0.04 2.10 1.85 1wktA9 VAL 38 H -0.00 0.71 0.21 -0.55 8.24 8.61 1wktA9 VAL 38 HA 0.07 0.21 0.89 -0.75 4.13 4.54 1wktA9 VAL 38 HB 0.06 -0.08 -0.03 -0.04 2.12 2.02 1wktA9 VAL 38 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 1wktA9 VAL 38 HG23 0.07 0.02 -0.44 -0.04 0.95 0.55 1wktA9 THR 39 H 0.02 0.76 0.24 -0.55 8.28 8.75 1wktA9 THR 39 HA -0.08 0.17 1.08 -0.75 4.39 4.81 1wktA9 THR 39 HB -0.01 0.01 0.13 -0.04 4.32 4.40 1wktA9 THR 39 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 1wktA9 GLY 40 H -0.83 0.48 0.15 -0.55 8.43 7.68 1wktA9 GLY 40 HA2 -0.39 0.18 0.60 -0.51 4.01 3.90 1wktA9 GLY 40 HA3 -1.52 -0.06 0.39 -0.51 4.01 2.31 1wktA9 GLY 41 H -0.25 -0.01 -0.54 -0.55 8.43 7.09 1wktA9 GLY 41 HA2 -0.08 0.05 0.23 -0.51 4.01 3.70 1wktA9 GLY 41 HA3 -0.09 0.22 0.44 -0.51 4.01 4.07 1wktA9 SER 42 H -0.17 0.19 -0.11 -0.55 8.46 7.83 1wktA9 SER 42 HA -0.03 0.05 -0.36 -0.75 4.49 3.40 1wktA9 SER 42 HB2 -0.02 0.02 -0.12 -0.04 3.95 3.79 1wktA9 SER 42 HB3 -0.01 -0.12 -0.14 -0.04 3.93 3.62 1wktA9 THR 43 H -0.04 0.09 -0.52 -0.55 8.28 7.26 1wktA9 THR 43 HA -0.04 0.17 0.31 -0.75 4.39 4.09 1wktA9 THR 43 HB -0.07 0.13 -0.27 -0.04 4.32 4.07 1wktA9 THR 43 HG23 -0.10 -0.04 -0.08 -0.04 1.22 0.96 1wktA9 ASP 44 H -0.03 -0.02 0.02 -0.55 8.40 7.82 1wktA9 ASP 44 HA -0.02 0.19 0.54 -0.75 4.63 4.59 1wktA9 ASP 44 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.64 1wktA9 ASP 44 HB3 0.00 0.05 -0.05 -0.04 2.70 2.66 1wktA9 GLY 45 H -0.01 0.14 0.19 -0.55 8.43 8.21 1wktA9 GLY 45 HA2 -0.02 0.14 0.48 -0.51 4.01 4.10 1wktA9 GLY 45 HA3 -0.01 0.04 0.32 -0.51 4.01 3.84 1wktA9 LYS 46 H -0.00 -0.07 -0.13 -0.55 8.42 7.66 1wktA9 LYS 46 HA -0.00 0.12 0.54 -0.75 4.32 4.22 1wktA9 LYS 46 HB2 0.01 -0.06 0.17 -0.04 1.87 1.94 1wktA9 LYS 46 HB3 0.00 0.02 0.10 -0.04 1.79 1.88 1wktA9 LYS 46 HG2 0.01 -0.13 0.05 -0.04 1.46 1.34 1wktA9 LYS 46 HG3 0.01 0.20 -0.12 -0.04 1.46 1.52 1wktA9 LYS 46 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1wktA9 LYS 46 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1wktA9 LYS 46 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1wktA9 LYS 46 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1wktA9 GLN 47 H 0.00 0.07 0.12 -0.55 8.47 8.11 1wktA9 GLN 47 HA 0.00 0.06 0.61 -0.75 4.36 4.28 1wktA9 GLN 47 HB2 0.00 0.15 -0.25 -0.04 2.15 2.01 1wktA9 GLN 47 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1wktA9 GLN 47 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1wktA9 GLN 47 HG3 0.01 -0.08 -0.36 -0.04 2.39 1.92 1wktA9 GLN 47 HE21 0.00 -0.07 -0.15 -0.04 6.97 6.72 1wktA9 GLN 47 HE22 -0.01 0.04 -0.11 -0.04 7.69 7.57 1wktA9 GLY 48 H 0.02 0.79 0.27 -0.55 8.43 8.96 1wktA9 GLY 48 HA2 0.06 0.00 0.55 -0.51 4.01 4.11 1wktA9 GLY 48 HA3 0.06 -0.04 0.32 -0.51 4.01 3.84 1wktA9 CYS 49 H 0.08 -0.23 0.26 -0.55 8.50 8.07 1wktA9 CYS 49 HA 0.02 0.37 1.04 -0.75 4.58 5.26 1wktA9 CYS 49 HB2 0.01 -0.08 -0.10 -0.04 2.97 2.76 1wktA9 CYS 49 HB3 -0.01 0.20 -0.11 -0.04 2.97 3.00 1wktA9 ALA 50 H 0.00 0.85 0.36 -0.55 8.40 9.07 1wktA9 ALA 50 HA 0.01 -0.02 0.92 -0.75 4.34 4.50 1wktA9 ALA 50 HB3 0.19 0.05 -0.17 -0.04 1.41 1.43 1wktA9 THR 51 H -0.03 0.80 0.34 -0.55 8.28 8.84 1wktA9 THR 51 HA -0.28 0.14 0.96 -0.75 4.39 4.45 1wktA9 THR 51 HB -0.41 0.02 0.15 -0.04 4.32 4.05 1wktA9 THR 51 HG23 -1.42 0.01 -0.16 -0.04 1.22 -0.38 1wktA9 ILE 52 H -0.27 0.73 0.40 -0.55 8.25 8.57 1wktA9 ILE 52 HA 0.23 0.21 1.02 -0.75 4.18 4.88 1wktA9 ILE 52 HB -0.01 -0.01 0.12 -0.04 1.89 1.94 1wktA9 ILE 52 HG12 0.08 0.07 0.02 -0.04 1.49 1.61 1wktA9 ILE 52 HG13 -0.02 -0.07 -0.15 -0.04 1.21 0.93 1wktA9 ILE 52 HG23 0.13 0.02 -0.04 -0.04 0.93 1.01 1wktA9 ILE 52 HD13 -0.12 -0.00 -0.05 -0.04 0.88 0.67 1wktA9 TRP 53 H 0.43 0.67 0.30 -0.55 7.97 8.82 1wktA9 TRP 53 HA -0.04 0.26 1.02 -0.75 4.62 5.10 1wktA9 TRP 53 HB2 -0.01 -0.09 -0.04 -0.04 3.23 3.06 1wktA9 TRP 53 HB3 -0.06 0.07 0.06 -0.04 3.23 3.26 1wktA9 TRP 53 HD1 -0.07 0.14 -0.78 -0.04 7.22 6.46 1wktA9 TRP 53 HE1 -0.05 -0.02 -0.25 -0.04 10.20 9.85 1wktA9 TRP 53 HE3 0.02 -0.05 -0.44 -0.04 7.59 7.09 1wktA9 TRP 53 HZ2 -0.05 -0.01 -0.10 -0.04 7.44 7.25 1wktA9 TRP 53 HZ3 -0.03 -0.06 -0.09 -0.04 7.13 6.91 1wktA9 TRP 53 HH2 -0.07 -0.01 -0.06 -0.04 7.19 7.01 1wktA9 GLU 54 H -0.05 0.64 0.27 -0.55 8.60 8.91 1wktA9 GLU 54 HA 0.09 0.24 0.72 -0.75 4.29 4.58 1wktA9 GLU 54 HB2 -0.90 -0.04 0.03 -0.04 2.09 1.15 1wktA9 GLU 54 HB3 -0.23 -0.16 0.15 -0.04 1.99 1.71 1wktA9 GLU 54 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1wktA9 GLU 54 HG3 0.08 0.21 0.09 -0.04 2.34 2.67 1wktA9 GLY 55 H 0.12 0.32 0.17 -0.55 8.43 8.49 1wktA9 GLY 55 HA2 0.02 0.12 0.52 -0.51 4.01 4.15 1wktA9 GLY 55 HA3 0.01 -0.04 -0.09 -0.51 4.01 3.37 1wktA9 SER 56 H -0.00 0.16 0.07 -0.55 8.46 8.15 1wktA9 SER 56 HA 0.01 0.13 0.08 -0.75 4.49 3.96 1wktA9 SER 56 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.11 1wktA9 SER 56 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 1wktA9 GLY 57 H -0.06 0.35 0.09 -0.55 8.43 8.26 1wktA9 GLY 57 HA2 -0.09 0.03 0.18 -0.51 4.01 3.62 1wktA9 GLY 57 HA3 -0.14 0.14 0.57 -0.51 4.01 4.07 1wktA9 CYS 58 H -0.31 0.05 -0.18 -0.55 8.50 7.51 1wktA9 CYS 58 HA -0.84 0.02 0.14 -0.75 4.58 3.14 1wktA9 CYS 58 HB2 -2.61 -0.01 0.07 -0.04 2.97 0.38 1wktA9 CYS 58 HB3 -0.73 0.16 0.36 -0.04 2.97 2.73 1wktA9 VAL 59 H -0.30 0.28 -0.06 -0.55 8.24 7.61 1wktA9 VAL 59 HA -0.21 0.26 0.67 -0.75 4.13 4.09 1wktA9 VAL 59 HB -0.07 -0.03 0.03 -0.04 2.12 2.01 1wktA9 VAL 59 HG13 -0.18 0.03 -0.26 -0.04 0.97 0.52 1wktA9 VAL 59 HG23 -0.10 -0.06 -0.40 -0.04 0.95 0.36 1wktA9 GLY 60 H 0.03 0.15 0.10 -0.55 8.43 8.16 1wktA9 GLY 60 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 1wktA9 GLY 60 HA3 0.03 -0.04 0.45 -0.51 4.01 3.94 1wktA9 ARG 61 H -0.07 0.04 0.25 -0.55 8.46 8.13 1wktA9 ARG 61 HA -0.10 0.12 0.56 -0.75 4.34 4.16 1wktA9 ARG 61 HB2 -0.19 0.03 0.13 -0.04 1.90 1.82 1wktA9 ARG 61 HB3 -0.47 -0.08 0.12 -0.04 1.80 1.33 1wktA9 ARG 61 HG2 -0.55 0.01 -0.18 -0.04 1.67 0.91 1wktA9 ARG 61 HG3 -0.20 0.05 0.08 -0.04 1.67 1.56 1wktA9 ARG 61 HD2 -0.18 0.02 0.01 -0.04 3.22 3.02 1wktA9 ARG 61 HD3 -0.68 -0.04 -0.05 -0.04 3.22 2.41 1wktA9 SER 62 H -0.21 0.26 0.25 -0.55 8.46 8.21 1wktA9 SER 62 HA -0.36 0.10 0.65 -0.75 4.49 4.14 1wktA9 SER 62 HB2 -1.00 -0.00 0.03 -0.04 3.95 2.94 1wktA9 SER 62 HB3 -1.83 0.04 -0.02 -0.04 3.93 2.09 1wktA9 THR 63 H -0.20 0.62 0.34 -0.55 8.28 8.49 1wktA9 THR 63 HA -0.10 0.13 0.62 -0.75 4.39 4.29 1wktA9 THR 63 HB 0.17 -0.01 -0.13 -0.04 4.32 4.31 1wktA9 THR 63 HG23 0.01 0.00 -0.19 -0.04 1.22 1.01 1wktA9 THR 64 H -0.09 0.18 0.16 -0.55 8.28 7.97 1wktA9 THR 64 HA -0.14 0.22 1.03 -0.75 4.39 4.74 1wktA9 THR 64 HB -0.07 -0.00 0.12 -0.04 4.32 4.33 1wktA9 THR 64 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 1wktA9 MET 65 H -0.07 0.71 0.34 -0.55 8.47 8.89 1wktA9 MET 65 HA -0.07 0.14 0.84 -0.75 4.52 4.67 1wktA9 MET 65 HB2 -0.09 -0.01 -0.01 -0.04 2.15 1.99 1wktA9 MET 65 HB3 -0.06 -0.04 0.10 -0.04 2.03 1.99 1wktA9 MET 65 HG2 -0.13 -0.03 -0.09 -0.04 2.63 2.34 1wktA9 MET 65 HG3 -0.09 0.00 -0.30 -0.04 2.56 2.14 1wktA9 MET 65 HE3 -0.15 -0.02 -0.03 -0.04 2.10 1.87 1wktA9 CYS 66 H -0.05 0.26 0.13 -0.55 8.50 8.29 1wktA9 CYS 66 HA -0.01 0.04 0.84 -0.75 4.58 4.69 1wktA9 CYS 66 HB2 -0.03 0.04 0.01 -0.04 2.97 2.95 1wktA9 CYS 66 HB3 -0.02 0.03 -0.13 -0.04 2.97 2.81 1wktA9 CYS 67 H -0.01 0.51 0.23 -0.55 8.50 8.69 1wktA9 CYS 67 HA -0.02 0.13 0.51 -0.75 4.58 4.44 1wktA9 CYS 67 HB2 -0.04 -0.03 -0.27 -0.04 2.97 2.59 1wktA9 CYS 67 HB3 -0.01 0.00 -0.02 -0.04 2.97 2.90 1wktA9 PRO 68 HA -0.00 -0.06 0.54 -0.51 4.44 4.40 1wktA9 PRO 68 HB2 -0.00 0.16 -0.07 -0.04 2.28 2.33 1wktA9 PRO 68 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1wktA9 PRO 68 HG2 -0.00 0.08 0.05 -0.04 2.03 2.12 1wktA9 PRO 68 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 1wktA9 PRO 68 HD2 -0.01 0.15 0.14 -0.04 3.68 3.93 1wktA9 PRO 68 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 1wktA9 ALA 69 H -0.01 0.15 0.03 -0.55 8.40 8.02 1wktA9 ALA 69 HA -0.03 -0.01 0.72 -0.75 4.34 4.27 1wktA9 ALA 69 HB3 -0.03 0.07 0.02 -0.04 1.41 1.43 1wktA9 ASN 70 H -0.07 0.05 0.08 -0.55 8.53 8.04 1wktA9 ASN 70 HA -0.05 -0.00 0.41 -0.75 4.76 4.36 1wktA9 ASN 70 HB2 -0.02 0.09 -0.20 -0.04 2.88 2.71 1wktA9 ASN 70 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.92 1wktA9 ASN 70 HD21 -0.06 -0.21 -0.22 -0.04 7.03 6.50 1wktA9 ASN 70 HD22 -0.06 0.18 -0.17 -0.04 7.74 7.65 1wktA9 THR 71 H -0.01 0.39 0.08 -0.55 8.28 8.19 1wktA9 THR 71 HA 0.03 0.10 0.48 -0.75 4.39 4.24 1wktA9 THR 71 HB 0.01 0.20 -0.41 -0.04 4.32 4.07 1wktA9 THR 71 HG23 0.01 -0.00 -0.36 -0.04 1.22 0.83 1wktA9 CYS 72 H 0.06 0.23 0.19 -0.55 8.50 8.43 1wktA9 CYS 72 HA 0.11 0.14 0.83 -0.75 4.58 4.90 1wktA9 CYS 72 HB2 0.08 0.15 0.09 -0.04 2.97 3.25 1wktA9 CYS 72 HB3 0.09 -0.04 0.15 -0.04 2.97 3.13 1wktA9 CYS 73 H 0.15 0.72 0.19 -0.55 8.50 9.01 1wktA9 CYS 73 HA -0.02 0.12 0.78 -0.75 4.58 4.70 1wktA9 CYS 73 HB2 -0.05 -0.07 0.12 -0.04 2.97 2.93 1wktA9 CYS 73 HB3 -0.08 0.03 -0.09 -0.04 2.97 2.79 1wktA9 ASN 74 H -0.24 0.16 0.07 -0.55 8.53 7.98 1wktA9 ASN 74 HA -1.96 0.13 0.60 -0.75 4.76 2.77 1wktA9 ASN 74 HB2 -1.12 -0.03 0.09 -0.04 2.88 1.78 1wktA9 ASN 74 HB3 -0.43 -0.04 0.17 -0.04 2.79 2.45 1wktA9 ASN 74 HD21 -1.75 0.07 -0.01 -0.04 7.03 5.30 1wktA9 ASN 74 HD22 -0.26 -0.01 -0.14 -0.04 7.74 7.29 1wktA9 ILE 75 H -0.69 0.50 0.36 -0.55 8.25 7.87 1wktA9 ILE 75 HA -0.27 -0.02 0.67 -0.75 4.18 3.81 1wktA9 ILE 75 HB -0.26 0.01 -0.10 -0.04 1.89 1.50 1wktA9 ILE 75 HG12 -0.25 -0.02 -0.11 -0.04 1.49 1.07 1wktA9 ILE 75 HG13 -0.21 -0.03 -0.04 -0.04 1.21 0.89 1wktA9 ILE 75 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1wktA9 ILE 75 HD13 -0.23 -0.03 -0.15 -0.04 0.88 0.43 1wktA9 ASN 76 H -0.23 0.13 -0.09 -0.55 8.53 7.79 1wktA9 ASN 76 HA -0.13 0.04 0.29 -0.75 4.76 4.20 1wktA9 ASN 76 HB2 -0.05 0.16 0.10 -0.04 2.88 3.05 1wktA9 ASN 76 HB3 -0.14 -0.04 -0.01 -0.04 2.79 2.55 1wktA9 ASN 76 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 1wktA9 ASN 76 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 1wktA9 THR 77 H -0.32 0.10 0.06 -0.55 8.28 7.57 1wktA9 THR 77 HA -0.34 0.08 0.61 -0.75 4.39 3.99 1wktA9 THR 77 HB -1.65 -0.14 0.03 -0.04 4.32 2.52 1wktA9 THR 77 HG23 -0.44 -0.01 -0.03 -0.04 1.22 0.70 1wktA9 GLY 78 H -0.29 0.07 0.13 -0.55 8.43 7.80 1wktA9 GLY 78 HA2 -0.07 0.12 0.39 -0.51 4.01 3.94 1wktA9 GLY 78 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.75 1wktA9 PHE 79 H -0.36 -0.06 -0.26 -0.55 8.34 7.11 1wktA9 PHE 79 HA 0.03 0.13 0.69 -0.75 4.62 4.71 1wktA9 PHE 79 HB2 0.02 0.10 -0.01 -0.04 3.15 3.22 1wktA9 PHE 79 HB3 0.01 -0.01 0.02 -0.04 3.06 3.04 1wktA9 PHE 79 HD2 -0.04 0.15 -0.32 -0.04 7.28 7.03 1wktA9 PHE 79 HE2 -0.06 0.02 -0.30 -0.04 7.38 7.01 1wktA9 PHE 79 HZ -0.11 -0.00 -0.23 -0.04 7.32 6.94 1wktA9 TYR 80 H 0.30 0.09 0.10 -0.55 8.29 8.23 1wktA9 TYR 80 HA 0.02 0.14 0.62 -0.75 4.56 4.58 1wktA9 TYR 80 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 1wktA9 TYR 80 HB3 0.08 -0.04 0.10 -0.04 2.98 3.09 1wktA9 TYR 80 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.07 1wktA9 TYR 80 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 1wktA9 ILE 81 H -0.54 0.13 0.13 -0.55 8.25 7.43 1wktA9 ILE 81 HA 0.01 0.07 0.43 -0.75 4.18 3.94 1wktA9 ILE 81 HB -0.16 0.04 -0.14 -0.04 1.89 1.59 1wktA9 ILE 81 HG12 -0.32 -0.00 0.09 -0.04 1.49 1.21 1wktA9 ILE 81 HG13 -0.12 0.06 -0.03 -0.04 1.21 1.08 1wktA9 ILE 81 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1wktA9 ILE 81 HD13 -0.15 0.01 -0.01 -0.04 0.88 0.70 1wktA9 ARG 82 H 0.02 0.46 0.40 -0.55 8.46 8.80 1wktA9 ARG 82 HA -0.08 0.21 0.71 -0.75 4.34 4.43 1wktA9 ARG 82 HB2 0.03 0.04 -0.48 -0.04 1.90 1.45 1wktA9 ARG 82 HB3 0.03 -0.15 -0.04 -0.04 1.80 1.60 1wktA9 ARG 82 HG2 0.01 0.09 -0.02 -0.04 1.67 1.71 1wktA9 ARG 82 HG3 -0.04 0.10 -0.37 -0.04 1.67 1.32 1wktA9 ARG 82 HD2 0.07 0.01 0.00 -0.04 3.22 3.26 1wktA9 ARG 82 HD3 0.08 -0.09 -0.01 -0.04 3.22 3.16 1wktA9 SER 83 H 0.17 0.37 0.33 -0.55 8.46 8.78 1wktA9 SER 83 HA 0.16 0.22 0.90 -0.75 4.49 5.02 1wktA9 SER 83 HB2 0.17 -0.12 -0.16 -0.04 3.95 3.80 1wktA9 SER 83 HB3 -0.01 0.44 -0.15 -0.04 3.93 4.16 1wktA9 TYR 84 H 0.22 0.66 0.39 -0.55 8.29 9.00 1wktA9 TYR 84 HA 0.45 0.10 0.56 -0.75 4.56 4.91 1wktA9 TYR 84 HB2 0.10 0.02 0.14 -0.04 3.06 3.29 1wktA9 TYR 84 HB3 0.10 0.01 -0.03 -0.04 2.98 3.02 1wktA9 TYR 84 HD2 0.06 -0.05 -0.17 -0.04 7.15 6.95 1wktA9 TYR 84 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 1wktA9 ARG 85 H 0.41 0.72 0.37 -0.55 8.46 9.41 1wktA9 ARG 85 HA -0.16 0.28 0.89 -0.75 4.34 4.60 1wktA9 ARG 85 HB2 0.16 0.06 -0.09 -0.04 1.90 1.99 1wktA9 ARG 85 HB3 0.43 -0.08 0.17 -0.04 1.80 2.28 1wktA9 ARG 85 HG2 -0.09 0.03 0.02 -0.04 1.67 1.60 1wktA9 ARG 85 HG3 -0.11 -0.10 0.14 -0.04 1.67 1.56 1wktA9 ARG 85 HD2 -0.13 0.06 -0.22 -0.04 3.22 2.88 1wktA9 ARG 85 HD3 0.16 -0.03 -0.09 -0.04 3.22 3.23 1wktA9 ARG 86 H -0.11 0.70 0.44 -0.55 8.46 8.94 1wktA9 ARG 86 HA 0.06 0.05 0.59 -0.75 4.34 4.28 1wktA9 ARG 86 HB2 0.15 0.15 0.06 -0.04 1.90 2.22 1wktA9 ARG 86 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.65 1wktA9 ARG 86 HG2 0.51 -0.06 -0.02 -0.04 1.67 2.07 1wktA9 ARG 86 HG3 0.19 -0.15 0.18 -0.04 1.67 1.85 1wktA9 ARG 86 HD2 0.25 0.12 -0.08 -0.04 3.22 3.46 1wktA9 ARG 86 HD3 0.23 -0.00 -0.07 -0.04 3.22 3.34 1wktA9 VAL 87 H -0.03 0.41 0.50 -0.55 8.24 8.57 1wktA9 VAL 87 HA -0.38 0.23 0.78 -0.75 4.13 4.02 1wktA9 VAL 87 HB -0.09 0.04 0.04 -0.04 2.12 2.07 1wktA9 VAL 87 HG13 -0.11 0.03 -0.11 -0.04 0.97 0.74 1wktA9 VAL 87 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.60 1wktA9 GLU 88 H 0.08 0.32 0.24 -0.55 8.60 8.70 1wktA9 GLU 88 HA 0.38 0.26 0.56 -0.75 4.29 4.73 1wktA9 GLU 88 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 1wktA9 GLU 88 HB3 0.10 0.10 -0.07 -0.04 1.99 2.08 1wktA9 GLU 88 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 1wktA9 GLU 88 HG3 0.07 -0.19 0.14 -0.04 2.34 2.32