============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 6 0.840 3.816 1.936 6.913 -99.200 -91.000 TYR 26 0.840 6.233 -1.451 -8.090 -99.200 -91.000 TYR 58 0.840 -1.866 -0.035 7.336 -99.200 -91.000 TYR 68 0.840 4.938 -5.038 12.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA15 MET 1 H 0.00 0.00 0.17 -0.55 8.47 8.09 1davA15 MET 1 HA -0.00 -0.11 0.18 -0.75 4.52 3.83 1davA15 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1davA15 MET 1 HB3 0.00 0.03 0.01 -0.04 2.03 2.03 1davA15 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.61 1davA15 MET 1 HG3 -0.00 -0.04 0.07 -0.04 2.56 2.55 1davA15 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.08 1davA15 SER 2 H -0.00 0.03 0.08 -0.55 8.46 8.03 1davA15 SER 2 HA -0.00 0.01 0.31 -0.75 4.49 4.06 1davA15 SER 2 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1davA15 SER 2 HB3 -0.00 0.15 0.02 -0.04 3.93 4.05 1davA15 THR 3 H 0.00 0.08 0.15 -0.55 8.28 7.96 1davA15 THR 3 HA 0.01 0.22 0.85 -0.75 4.39 4.72 1davA15 THR 3 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 1davA15 THR 3 HG23 0.01 0.09 -0.19 -0.04 1.22 1.08 1davA15 LYS 4 H 0.02 0.16 0.17 -0.55 8.42 8.22 1davA15 LYS 4 HA 0.04 0.11 0.84 -0.75 4.32 4.55 1davA15 LYS 4 HB2 0.04 -0.04 0.21 -0.04 1.87 2.04 1davA15 LYS 4 HB3 0.06 0.21 0.10 -0.04 1.79 2.12 1davA15 LYS 4 HG2 0.04 0.06 0.07 -0.04 1.46 1.59 1davA15 LYS 4 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 1davA15 LYS 4 HD2 0.02 -0.02 0.04 -0.04 1.69 1.70 1davA15 LYS 4 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1davA15 LYS 4 HE2 0.02 0.07 -0.30 -0.04 2.99 2.74 1davA15 LYS 4 HE3 0.01 -0.09 -0.21 -0.04 2.99 2.66 1davA15 LEU 5 H 0.05 0.31 0.23 -0.55 8.37 8.42 1davA15 LEU 5 HA 0.11 0.16 0.49 -0.75 4.35 4.36 1davA15 LEU 5 HB2 0.05 0.15 0.05 -0.04 1.64 1.85 1davA15 LEU 5 HB3 0.03 0.09 -0.50 -0.04 1.64 1.22 1davA15 LEU 5 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 1davA15 LEU 5 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1davA15 LEU 5 HD23 0.02 -0.03 -0.45 -0.04 0.89 0.39 1davA15 TYR 6 H 0.21 0.36 0.12 -0.55 8.29 8.44 1davA15 TYR 6 HA 0.04 0.11 0.77 -0.75 4.56 4.73 1davA15 TYR 6 HB2 0.10 0.03 -0.29 -0.04 3.06 2.86 1davA15 TYR 6 HB3 0.27 -0.09 0.05 -0.04 2.98 3.17 1davA15 TYR 6 HD2 0.01 0.12 -0.20 -0.04 7.15 7.03 1davA15 TYR 6 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.78 1davA15 GLY 7 H 0.09 0.14 0.09 -0.55 8.43 8.19 1davA15 GLY 7 HA2 0.10 0.04 0.05 -0.51 4.01 3.70 1davA15 GLY 7 HA3 0.22 0.25 0.62 -0.51 4.01 4.59 1davA15 ASP 8 H 0.04 0.17 -0.13 -0.55 8.40 7.92 1davA15 ASP 8 HA 0.03 0.08 0.40 -0.75 4.63 4.38 1davA15 ASP 8 HB2 0.02 0.15 -0.20 -0.04 2.71 2.64 1davA15 ASP 8 HB3 0.00 0.01 -0.08 -0.04 2.70 2.58 1davA15 VAL 9 H -0.01 0.30 0.09 -0.55 8.24 8.06 1davA15 VAL 9 HA -0.06 0.03 0.52 -0.75 4.13 3.87 1davA15 VAL 9 HB -0.03 -0.09 0.27 -0.04 2.12 2.23 1davA15 VAL 9 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1davA15 VAL 9 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 1davA15 ASN 10 H -0.02 0.05 0.08 -0.55 8.53 8.09 1davA15 ASN 10 HA -0.02 0.34 0.79 -0.75 4.76 5.12 1davA15 ASN 10 HB2 -0.01 0.12 0.17 -0.04 2.88 3.12 1davA15 ASN 10 HB3 -0.01 0.03 0.08 -0.04 2.79 2.84 1davA15 ASN 10 HD21 -0.01 0.08 0.03 -0.04 7.03 7.10 1davA15 ASN 10 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 1davA15 ASP 11 H -0.01 0.08 -0.92 -0.55 8.40 7.00 1davA15 ASP 11 HA -0.00 -0.03 0.07 -0.75 4.63 3.92 1davA15 ASP 11 HB2 -0.01 -0.01 -0.29 -0.04 2.71 2.36 1davA15 ASP 11 HB3 -0.00 0.16 0.07 -0.04 2.70 2.89 1davA15 ASP 12 H -0.00 -0.25 -0.35 -0.55 8.40 7.25 1davA15 ASP 12 HA 0.00 0.31 0.69 -0.75 4.63 4.88 1davA15 ASP 12 HB2 -0.00 0.10 -0.02 -0.04 2.71 2.75 1davA15 ASP 12 HB3 -0.00 -0.24 0.10 -0.04 2.70 2.51 1davA15 GLY 13 H 0.01 -0.20 0.10 -0.55 8.43 7.79 1davA15 GLY 13 HA2 0.02 0.25 0.50 -0.51 4.01 4.27 1davA15 GLY 13 HA3 0.01 0.10 0.27 -0.51 4.01 3.87 1davA15 LYS 14 H 0.01 0.09 0.21 -0.55 8.42 8.18 1davA15 LYS 14 HA 0.07 0.10 -0.12 -0.75 4.32 3.62 1davA15 LYS 14 HB2 0.08 0.23 0.23 -0.04 1.87 2.36 1davA15 LYS 14 HB3 0.07 0.18 -0.11 -0.04 1.79 1.88 1davA15 LYS 14 HG2 -0.04 -0.15 -0.42 -0.04 1.46 0.81 1davA15 LYS 14 HG3 -0.15 0.03 -0.16 -0.04 1.46 1.14 1davA15 LYS 14 HD2 -0.08 0.15 -0.16 -0.04 1.69 1.55 1davA15 LYS 14 HD3 -0.01 0.05 -0.49 -0.04 1.68 1.20 1davA15 LYS 14 HE2 -0.02 -0.18 -0.14 -0.04 2.99 2.60 1davA15 LYS 14 HE3 -0.05 0.02 -0.15 -0.04 2.99 2.78 1davA15 VAL 15 H 0.05 0.35 0.22 -0.55 8.24 8.31 1davA15 VAL 15 HA -0.00 -0.06 1.10 -0.75 4.13 4.41 1davA15 VAL 15 HB 0.01 0.04 0.04 -0.04 2.12 2.17 1davA15 VAL 15 HG13 0.07 0.06 0.26 -0.04 0.97 1.33 1davA15 VAL 15 HG23 0.00 -0.04 -0.19 -0.04 0.95 0.68 1davA15 ASN 16 H -0.02 0.05 0.13 -0.55 8.53 8.14 1davA15 ASN 16 HA -0.03 0.28 0.76 -0.75 4.76 5.02 1davA15 ASN 16 HB2 -0.05 -0.03 0.15 -0.04 2.88 2.91 1davA15 ASN 16 HB3 -0.08 0.16 -0.20 -0.04 2.79 2.63 1davA15 ASN 16 HD21 -0.03 -0.10 -0.37 -0.04 7.03 6.49 1davA15 ASN 16 HD22 -0.02 0.08 -0.09 -0.04 7.74 7.67 1davA15 SER 17 H -0.02 0.27 0.11 -0.55 8.46 8.27 1davA15 SER 17 HA -0.01 0.08 0.30 -0.75 4.49 4.11 1davA15 SER 17 HB2 -0.01 0.05 0.11 -0.04 3.95 4.05 1davA15 SER 17 HB3 -0.02 0.02 0.08 -0.04 3.93 3.98 1davA15 THR 18 H -0.02 -0.03 -0.64 -0.55 8.28 7.04 1davA15 THR 18 HA -0.01 0.18 0.46 -0.75 4.39 4.27 1davA15 THR 18 HB -0.02 -0.10 0.03 -0.04 4.32 4.19 1davA15 THR 18 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 1davA15 ASP 19 H -0.01 0.16 -0.03 -0.55 8.40 7.97 1davA15 ASP 19 HA -0.01 0.19 0.79 -0.75 4.63 4.85 1davA15 ASP 19 HB2 -0.01 -0.01 0.28 -0.04 2.71 2.93 1davA15 ASP 19 HB3 -0.02 -0.06 0.31 -0.04 2.70 2.89 1davA15 ALA 20 H -0.00 0.46 -0.89 -0.55 8.40 7.42 1davA15 ALA 20 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1davA15 ALA 20 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1davA15 VAL 21 H 0.00 0.11 -0.45 -0.55 8.24 7.35 1davA15 VAL 21 HA 0.01 0.19 0.55 -0.75 4.13 4.13 1davA15 VAL 21 HB 0.00 -0.03 0.15 -0.04 2.12 2.20 1davA15 VAL 21 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1davA15 VAL 21 HG23 0.00 0.03 0.02 -0.04 0.95 0.97 1davA15 ALA 22 H 0.00 0.13 -0.03 -0.55 8.40 7.96 1davA15 ALA 22 HA 0.02 0.14 0.36 -0.75 4.34 4.10 1davA15 ALA 22 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1davA15 LEU 23 H 0.02 0.17 -0.58 -0.55 8.37 7.43 1davA15 LEU 23 HA 0.11 0.07 0.42 -0.75 4.35 4.19 1davA15 LEU 23 HB2 0.01 0.01 0.02 -0.04 1.64 1.65 1davA15 LEU 23 HB3 0.03 -0.00 0.10 -0.04 1.64 1.72 1davA15 LEU 23 HG 0.05 -0.07 -0.07 -0.04 1.64 1.51 1davA15 LEU 23 HD13 0.05 0.04 -0.18 -0.04 0.93 0.80 1davA15 LEU 23 HD23 0.17 -0.04 -0.08 -0.04 0.89 0.90 1davA15 LYS 24 H 0.04 0.54 -0.17 -0.55 8.42 8.28 1davA15 LYS 24 HA 0.04 0.02 0.36 -0.75 4.32 3.98 1davA15 LYS 24 HB2 0.02 0.21 0.25 -0.04 1.87 2.32 1davA15 LYS 24 HB3 0.03 0.08 0.13 -0.04 1.79 1.98 1davA15 LYS 24 HG2 0.02 -0.04 0.11 -0.04 1.46 1.52 1davA15 LYS 24 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1davA15 LYS 24 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 1davA15 LYS 24 HD3 0.02 -0.00 -0.32 -0.04 1.68 1.34 1davA15 LYS 24 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1davA15 LYS 24 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1davA15 ARG 25 H 0.06 0.29 -0.67 -0.55 8.46 7.58 1davA15 ARG 25 HA 0.04 0.13 0.55 -0.75 4.34 4.31 1davA15 ARG 25 HB2 0.06 0.06 0.05 -0.04 1.90 2.02 1davA15 ARG 25 HB3 0.05 -0.05 -0.04 -0.04 1.80 1.72 1davA15 ARG 25 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 1davA15 ARG 25 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1davA15 ARG 25 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1davA15 ARG 25 HD3 0.03 -0.01 -0.10 -0.04 3.22 3.09 1davA15 TYR 26 H 0.18 0.31 -0.15 -0.55 8.29 8.08 1davA15 TYR 26 HA 0.01 -0.19 0.53 -0.75 4.56 4.15 1davA15 TYR 26 HB2 0.01 0.16 0.20 -0.04 3.06 3.39 1davA15 TYR 26 HB3 0.01 0.06 0.18 -0.04 2.98 3.19 1davA15 TYR 26 HD2 0.01 -0.12 -0.05 -0.04 7.15 6.95 1davA15 TYR 26 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1davA15 VAL 27 H 0.08 0.46 -0.23 -0.55 8.24 8.00 1davA15 VAL 27 HA -0.11 0.17 0.61 -0.75 4.13 4.04 1davA15 VAL 27 HB 0.01 0.06 -0.05 -0.04 2.12 2.11 1davA15 VAL 27 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1davA15 VAL 27 HG23 0.09 -0.03 -0.13 -0.04 0.95 0.84 1davA15 LEU 28 H 0.02 0.35 -0.09 -0.55 8.37 8.10 1davA15 LEU 28 HA -0.01 0.05 0.47 -0.75 4.35 4.11 1davA15 LEU 28 HB2 0.01 -0.04 0.16 -0.04 1.64 1.73 1davA15 LEU 28 HB3 0.02 0.01 0.25 -0.04 1.64 1.87 1davA15 LEU 28 HG 0.00 0.04 0.01 -0.04 1.64 1.64 1davA15 LEU 28 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1davA15 LEU 28 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1davA15 ARG 29 H -0.00 0.36 -0.36 -0.55 8.46 7.90 1davA15 ARG 29 HA -0.02 0.21 0.94 -0.75 4.34 4.72 1davA15 ARG 29 HB2 0.01 -0.06 -0.06 -0.04 1.90 1.74 1davA15 ARG 29 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 1davA15 ARG 29 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.61 1davA15 ARG 29 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 1davA15 ARG 29 HD2 0.03 -0.22 -0.15 -0.04 3.22 2.85 1davA15 ARG 29 HD3 0.00 0.07 -0.96 -0.04 3.22 2.29 1davA15 SER 30 H 0.01 0.27 0.27 -0.55 8.46 8.47 1davA15 SER 30 HA -0.18 -0.13 0.54 -0.75 4.49 3.97 1davA15 SER 30 HB2 -0.20 0.09 -0.28 -0.04 3.95 3.51 1davA15 SER 30 HB3 -0.13 0.03 0.53 -0.04 3.93 4.32 1davA15 GLY 31 H 0.09 0.00 -0.02 -0.55 8.43 7.95 1davA15 GLY 31 HA2 0.06 0.19 0.60 -0.51 4.01 4.35 1davA15 GLY 31 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 1davA15 ILE 32 H 0.19 0.17 0.06 -0.55 8.25 8.11 1davA15 ILE 32 HA 0.05 0.25 0.92 -0.75 4.18 4.65 1davA15 ILE 32 HB 0.03 0.03 0.01 -0.04 1.89 1.92 1davA15 ILE 32 HG12 0.10 0.17 -0.02 -0.04 1.49 1.70 1davA15 ILE 32 HG13 0.24 -0.19 -0.03 -0.04 1.21 1.19 1davA15 ILE 32 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1davA15 ILE 32 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1davA15 SER 33 H 0.01 0.17 0.13 -0.55 8.46 8.22 1davA15 SER 33 HA 0.01 0.17 0.85 -0.75 4.49 4.76 1davA15 SER 33 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 1davA15 SER 33 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 1davA15 ILE 34 H -0.03 0.30 0.27 -0.55 8.25 8.23 1davA15 ILE 34 HA -0.05 0.40 0.74 -0.75 4.18 4.51 1davA15 ILE 34 HB -0.13 -0.10 0.11 -0.04 1.89 1.73 1davA15 ILE 34 HG12 -0.27 0.10 -0.19 -0.04 1.49 1.09 1davA15 ILE 34 HG13 -0.19 -0.17 -0.18 -0.04 1.21 0.63 1davA15 ILE 34 HG23 -0.11 -0.01 -0.40 -0.04 0.93 0.38 1davA15 ILE 34 HD13 -0.66 0.00 -0.18 -0.04 0.88 -0.00 1davA15 ASN 35 H -0.05 0.39 0.19 -0.55 8.53 8.51 1davA15 ASN 35 HA -0.03 0.16 0.57 -0.75 4.76 4.71 1davA15 ASN 35 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 1davA15 ASN 35 HB3 -0.02 0.18 0.18 -0.04 2.79 3.08 1davA15 ASN 35 HD21 -0.05 -0.09 -0.37 -0.04 7.03 6.49 1davA15 ASN 35 HD22 -0.01 -0.06 -0.60 -0.04 7.74 7.03 1davA15 THR 36 H -0.05 0.48 -0.79 -0.55 8.28 7.37 1davA15 THR 36 HA -0.05 -0.01 0.24 -0.75 4.39 3.82 1davA15 THR 36 HB -0.03 -0.01 0.03 -0.04 4.32 4.28 1davA15 THR 36 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1davA15 ASP 37 H -0.01 -0.01 -0.75 -0.55 8.40 7.08 1davA15 ASP 37 HA -0.00 0.06 0.31 -0.75 4.63 4.24 1davA15 ASP 37 HB2 -0.02 -0.07 0.08 -0.04 2.71 2.66 1davA15 ASP 37 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 1davA15 ASN 38 H -0.03 0.13 -0.02 -0.55 8.53 8.06 1davA15 ASN 38 HA 0.01 0.32 0.91 -0.75 4.76 5.24 1davA15 ASN 38 HB2 -0.24 -0.05 0.24 -0.04 2.88 2.78 1davA15 ASN 38 HB3 -0.17 0.07 0.07 -0.04 2.79 2.72 1davA15 ASN 38 HD21 -0.26 -0.09 0.15 -0.04 7.03 6.79 1davA15 ASN 38 HD22 -0.10 0.04 0.03 -0.04 7.74 7.67 1davA15 ALA 39 H 0.03 0.46 -0.60 -0.55 8.40 7.75 1davA15 ALA 39 HA 0.05 -0.15 0.34 -0.75 4.34 3.83 1davA15 ALA 39 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.29 1davA15 ASP 40 H 0.06 0.28 0.10 -0.55 8.40 8.30 1davA15 ASP 40 HA 0.08 0.28 0.96 -0.75 4.63 5.21 1davA15 ASP 40 HB2 0.07 0.10 -0.29 -0.04 2.71 2.54 1davA15 ASP 40 HB3 0.07 0.12 -0.37 -0.04 2.70 2.49 1davA15 LEU 41 H 0.05 -0.03 0.20 -0.55 8.37 8.04 1davA15 LEU 41 HA 0.04 0.34 0.94 -0.75 4.35 4.92 1davA15 LEU 41 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1davA15 LEU 41 HB3 -0.04 0.09 0.05 -0.04 1.64 1.70 1davA15 LEU 41 HG -0.00 0.07 -0.02 -0.04 1.64 1.64 1davA15 LEU 41 HD13 0.21 0.08 -0.18 -0.04 0.93 1.00 1davA15 LEU 41 HD23 -0.05 -0.04 -0.16 -0.04 0.89 0.60 1davA15 ASN 42 H 0.04 -0.11 0.14 -0.55 8.53 8.05 1davA15 ASN 42 HA 0.02 0.22 0.37 -0.75 4.76 4.61 1davA15 ASN 42 HB2 0.04 -0.19 0.01 -0.04 2.88 2.70 1davA15 ASN 42 HB3 0.03 0.09 0.04 -0.04 2.79 2.91 1davA15 ASN 42 HD21 0.03 0.09 -0.00 -0.04 7.03 7.11 1davA15 ASN 42 HD22 0.04 0.18 -0.02 -0.04 7.74 7.90 1davA15 GLU 43 H 0.03 -0.09 -0.85 -0.55 8.60 7.16 1davA15 GLU 43 HA 0.03 0.07 0.10 -0.75 4.29 3.74 1davA15 GLU 43 HB2 0.01 0.17 -0.41 -0.04 2.09 1.82 1davA15 GLU 43 HB3 0.02 0.01 0.26 -0.04 1.99 2.23 1davA15 GLU 43 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 1davA15 GLU 43 HG3 0.01 0.07 -0.08 -0.04 2.34 2.30 1davA15 ASP 44 H 0.05 -0.27 -0.19 -0.55 8.40 7.44 1davA15 ASP 44 HA 0.03 0.39 0.89 -0.75 4.63 5.19 1davA15 ASP 44 HB2 0.05 -0.14 -0.20 -0.04 2.71 2.38 1davA15 ASP 44 HB3 0.03 0.13 -0.03 -0.04 2.70 2.79 1davA15 GLY 45 H 0.08 -0.16 -0.15 -0.55 8.43 7.67 1davA15 GLY 45 HA2 0.23 0.17 0.26 -0.51 4.01 4.16 1davA15 GLY 45 HA3 0.28 0.18 0.50 -0.51 4.01 4.46 1davA15 ARG 46 H 0.13 0.09 -0.17 -0.55 8.46 7.96 1davA15 ARG 46 HA 0.05 0.24 0.62 -0.75 4.34 4.50 1davA15 ARG 46 HB2 0.06 -0.10 0.00 -0.04 1.90 1.82 1davA15 ARG 46 HB3 0.00 0.05 -0.11 -0.04 1.80 1.70 1davA15 ARG 46 HG2 -0.14 0.02 -0.20 -0.04 1.67 1.31 1davA15 ARG 46 HG3 -0.08 0.03 -0.94 -0.04 1.67 0.65 1davA15 ARG 46 HD2 -0.97 0.07 -0.19 -0.04 3.22 2.08 1davA15 ARG 46 HD3 0.04 0.01 -0.15 -0.04 3.22 3.08 1davA15 VAL 47 H 0.07 0.28 -0.08 -0.55 8.24 7.97 1davA15 VAL 47 HA 0.04 -0.01 0.73 -0.75 4.13 4.14 1davA15 VAL 47 HB 0.02 -0.23 -0.05 -0.04 2.12 1.82 1davA15 VAL 47 HG13 0.03 0.01 -0.45 -0.04 0.97 0.52 1davA15 VAL 47 HG23 0.03 0.04 -0.08 -0.04 0.95 0.89 1davA15 ASN 48 H 0.04 0.06 0.04 -0.55 8.53 8.13 1davA15 ASN 48 HA 0.04 0.21 0.41 -0.75 4.76 4.67 1davA15 ASN 48 HB2 0.03 -0.11 0.11 -0.04 2.88 2.87 1davA15 ASN 48 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 1davA15 ASN 48 HD21 0.04 -0.22 -0.13 -0.04 7.03 6.68 1davA15 ASN 48 HD22 0.02 0.17 -0.05 -0.04 7.74 7.84 1davA15 SER 49 H 0.02 -0.30 -0.03 -0.55 8.46 7.61 1davA15 SER 49 HA 0.02 0.15 0.24 -0.75 4.49 4.14 1davA15 SER 49 HB2 0.01 -0.01 -0.45 -0.04 3.95 3.46 1davA15 SER 49 HB3 0.01 0.02 -0.11 -0.04 3.93 3.81 1davA15 THR 50 H 0.02 0.02 0.14 -0.55 8.28 7.91 1davA15 THR 50 HA 0.01 0.27 0.75 -0.75 4.39 4.68 1davA15 THR 50 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 1davA15 THR 50 HG23 0.02 0.04 -0.06 -0.04 1.22 1.17 1davA15 ASP 51 H 0.03 -0.02 0.13 -0.55 8.40 8.00 1davA15 ASP 51 HA 0.04 0.14 0.35 -0.75 4.63 4.41 1davA15 ASP 51 HB2 0.04 -0.22 0.24 -0.04 2.71 2.74 1davA15 ASP 51 HB3 0.04 0.07 0.19 -0.04 2.70 2.96 1davA15 LEU 52 H 0.02 -0.07 -0.37 -0.55 8.37 7.40 1davA15 LEU 52 HA 0.00 0.09 0.31 -0.75 4.35 3.99 1davA15 LEU 52 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.55 1davA15 LEU 52 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1davA15 LEU 52 HG 0.01 -0.28 -0.58 -0.04 1.64 0.75 1davA15 LEU 52 HD13 0.00 0.06 -0.04 -0.04 0.93 0.91 1davA15 LEU 52 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1davA15 GLY 53 H 0.01 0.23 -0.33 -0.55 8.43 7.79 1davA15 GLY 53 HA2 -0.01 0.02 0.32 -0.51 4.01 3.84 1davA15 GLY 53 HA3 0.00 0.08 0.35 -0.51 4.01 3.94 1davA15 ILE 54 H 0.03 0.26 0.03 -0.55 8.25 8.01 1davA15 ILE 54 HA 0.04 0.04 0.35 -0.75 4.18 3.86 1davA15 ILE 54 HB 0.06 0.01 0.11 -0.04 1.89 2.02 1davA15 ILE 54 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 1davA15 ILE 54 HG13 0.03 -0.02 0.00 -0.04 1.21 1.18 1davA15 ILE 54 HG23 0.13 -0.01 -0.24 -0.04 0.93 0.77 1davA15 ILE 54 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1davA15 LEU 55 H 0.03 0.84 -0.35 -0.55 8.37 8.35 1davA15 LEU 55 HA -0.13 -0.04 0.47 -0.75 4.35 3.90 1davA15 LEU 55 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 1davA15 LEU 55 HB3 -0.11 -0.01 0.11 -0.04 1.64 1.58 1davA15 LEU 55 HG 0.04 -0.00 -0.01 -0.04 1.64 1.63 1davA15 LEU 55 HD13 0.08 -0.01 0.11 -0.04 0.93 1.06 1davA15 LEU 55 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 1davA15 LYS 56 H -0.08 1.03 0.28 -0.55 8.42 9.10 1davA15 LYS 56 HA -0.15 -0.05 0.39 -0.75 4.32 3.76 1davA15 LYS 56 HB2 -0.06 -0.09 0.16 -0.04 1.87 1.84 1davA15 LYS 56 HB3 -0.05 0.08 0.06 -0.04 1.79 1.84 1davA15 LYS 56 HG2 -0.07 0.03 0.13 -0.04 1.46 1.51 1davA15 LYS 56 HG3 -0.05 -0.17 0.06 -0.04 1.46 1.26 1davA15 LYS 56 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1davA15 LYS 56 HD3 -0.03 0.07 0.01 -0.04 1.68 1.68 1davA15 LYS 56 HE2 -0.03 0.05 0.03 -0.04 2.99 3.00 1davA15 LYS 56 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 1davA15 ARG 57 H -0.08 0.15 -1.23 -0.55 8.46 6.75 1davA15 ARG 57 HA -0.03 0.14 0.71 -0.75 4.34 4.41 1davA15 ARG 57 HB2 0.01 0.07 -0.02 -0.04 1.90 1.91 1davA15 ARG 57 HB3 0.04 -0.00 0.09 -0.04 1.80 1.89 1davA15 ARG 57 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1davA15 ARG 57 HG3 -0.01 0.02 0.03 -0.04 1.67 1.68 1davA15 ARG 57 HD2 0.00 -0.07 -0.25 -0.04 3.22 2.86 1davA15 ARG 57 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1davA15 TYR 58 H -0.00 0.79 0.35 -0.55 8.29 8.88 1davA15 TYR 58 HA -0.03 0.13 0.79 -0.75 4.56 4.70 1davA15 TYR 58 HB2 -0.05 -0.30 0.23 -0.04 3.06 2.90 1davA15 TYR 58 HB3 -0.05 0.15 0.24 -0.04 2.98 3.27 1davA15 TYR 58 HD2 -0.05 -0.09 -0.25 -0.04 7.15 6.71 1davA15 TYR 58 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.66 1davA15 ILE 59 H -0.84 1.05 0.31 -0.55 8.25 8.22 1davA15 ILE 59 HA -0.34 -0.02 0.51 -0.75 4.18 3.57 1davA15 ILE 59 HB -0.32 -0.04 0.00 -0.04 1.89 1.49 1davA15 ILE 59 HG12 -0.30 -0.16 -0.69 -0.04 1.49 0.30 1davA15 ILE 59 HG13 -0.26 0.01 -0.11 -0.04 1.21 0.80 1davA15 ILE 59 HG23 -1.59 -0.10 0.07 -0.04 0.93 -0.73 1davA15 ILE 59 HD13 -0.12 -0.03 -0.24 -0.04 0.88 0.44 1davA15 LEU 60 H -0.16 0.13 -0.70 -0.55 8.37 7.09 1davA15 LEU 60 HA -0.06 0.14 0.61 -0.75 4.35 4.29 1davA15 LEU 60 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.54 1davA15 LEU 60 HB3 -0.05 0.13 0.04 -0.04 1.64 1.71 1davA15 LEU 60 HG -0.04 -0.04 0.08 -0.04 1.64 1.60 1davA15 LEU 60 HD13 -0.02 -0.00 0.10 -0.04 0.93 0.96 1davA15 LEU 60 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 1davA15 LYS 61 H -0.03 0.05 -0.90 -0.55 8.42 6.99 1davA15 LYS 61 HA 0.00 0.24 0.90 -0.75 4.32 4.71 1davA15 LYS 61 HB2 0.05 -0.05 0.30 -0.04 1.87 2.12 1davA15 LYS 61 HB3 0.03 -0.07 0.21 -0.04 1.79 1.91 1davA15 LYS 61 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1davA15 LYS 61 HG3 -0.00 0.19 -0.12 -0.04 1.46 1.49 1davA15 LYS 61 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1davA15 LYS 61 HD3 0.02 -0.10 0.07 -0.04 1.68 1.63 1davA15 LYS 61 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1davA15 LYS 61 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1davA15 GLU 62 H 0.06 0.07 0.18 -0.55 8.60 8.37 1davA15 GLU 62 HA 0.04 0.21 0.57 -0.75 4.29 4.35 1davA15 GLU 62 HB2 0.05 -0.06 0.13 -0.04 2.09 2.17 1davA15 GLU 62 HB3 0.06 -0.07 -0.04 -0.04 1.99 1.89 1davA15 GLU 62 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 1davA15 GLU 62 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 1davA15 ILE 63 H 0.11 0.37 -0.20 -0.55 8.25 7.97 1davA15 ILE 63 HA 0.31 -0.14 0.21 -0.75 4.18 3.80 1davA15 ILE 63 HB -0.01 0.21 0.13 -0.04 1.89 2.18 1davA15 ILE 63 HG12 0.05 0.04 -0.04 -0.04 1.49 1.51 1davA15 ILE 63 HG13 0.15 0.00 -0.21 -0.04 1.21 1.11 1davA15 ILE 63 HG23 0.04 0.10 -0.31 -0.04 0.93 0.72 1davA15 ILE 63 HD13 0.08 -0.06 -0.05 -0.04 0.88 0.81 1davA15 ASP 64 H 0.31 -0.08 -0.15 -0.55 8.40 7.93 1davA15 ASP 64 HA 0.21 0.02 0.19 -0.75 4.63 4.30 1davA15 ASP 64 HB2 0.09 0.31 -0.48 -0.04 2.71 2.59 1davA15 ASP 64 HB3 0.07 -0.06 -0.15 -0.04 2.70 2.52 1davA15 THR 65 H 0.05 0.03 -0.10 -0.55 8.28 7.72 1davA15 THR 65 HA -0.02 0.19 0.49 -0.75 4.39 4.30 1davA15 THR 65 HB 0.00 -0.15 0.14 -0.04 4.32 4.27 1davA15 THR 65 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.97 1davA15 LEU 66 H -0.21 -0.02 0.04 -0.55 8.37 7.63 1davA15 LEU 66 HA -0.51 0.00 0.35 -0.75 4.35 3.44 1davA15 LEU 66 HB2 -2.42 -0.08 -0.26 -0.04 1.64 -1.16 1davA15 LEU 66 HB3 -0.75 0.36 0.13 -0.04 1.64 1.34 1davA15 LEU 66 HG -0.39 -0.04 -0.09 -0.04 1.64 1.08 1davA15 LEU 66 HD13 -0.73 0.00 -0.06 -0.04 0.93 0.10 1davA15 LEU 66 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1davA15 PRO 67 HA -0.43 0.20 0.43 -0.51 4.44 4.13 1davA15 PRO 67 HB2 -0.13 0.04 0.16 -0.04 2.28 2.30 1davA15 PRO 67 HB3 -0.15 0.05 0.06 -0.04 2.02 1.94 1davA15 PRO 67 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 1davA15 PRO 67 HG3 -0.03 0.05 0.05 -0.04 2.03 2.05 1davA15 PRO 67 HD2 0.05 0.10 0.11 -0.04 3.68 3.90 1davA15 PRO 67 HD3 -0.01 -0.05 0.18 -0.04 3.65 3.73 1davA15 TYR 68 H -0.14 0.70 -0.21 -0.55 8.29 8.08 1davA15 TYR 68 HA -0.05 -0.14 0.28 -0.75 4.56 3.90 1davA15 TYR 68 HB2 -0.04 0.03 -0.04 -0.04 3.06 2.97 1davA15 TYR 68 HB3 -0.10 -0.02 0.09 -0.04 2.98 2.91 1davA15 TYR 68 HD2 -0.07 0.12 0.06 -0.04 7.15 7.21 1davA15 TYR 68 HE2 -0.02 0.01 0.03 -0.04 6.85 6.82 1davA15 LYS 69 H 0.06 0.04 0.24 -0.55 8.42 8.20 1davA15 LYS 69 HA 0.04 0.20 0.93 -0.75 4.32 4.73 1davA15 LYS 69 HB2 -0.03 0.20 -0.02 -0.04 1.87 1.98 1davA15 LYS 69 HB3 0.01 -0.10 0.03 -0.04 1.79 1.68 1davA15 LYS 69 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 1davA15 LYS 69 HG3 0.01 -0.17 0.18 -0.04 1.46 1.43 1davA15 LYS 69 HD2 -0.06 0.13 -0.02 -0.04 1.69 1.69 1davA15 LYS 69 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1davA15 LYS 69 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 1davA15 LYS 69 HE3 -0.03 0.08 0.06 -0.04 2.99 3.06 1davA15 ASN 70 H 0.03 0.11 0.11 -0.55 8.53 8.24 1davA15 ASN 70 HA 0.03 0.05 0.35 -0.75 4.76 4.43 1davA15 ASN 70 HB2 0.02 0.03 -0.45 -0.04 2.88 2.45 1davA15 ASN 70 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1davA15 ASN 70 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 1davA15 ASN 70 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1davA15 GLY 71 H 0.02 0.13 0.05 -0.55 8.43 8.09 1davA15 GLY 71 HA2 0.03 0.25 0.61 -0.51 4.01 4.38 1davA15 GLY 71 HA3 0.02 0.09 0.13 -0.51 4.01 3.74