============================================================================= 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 4.680 2.222 7.092 -99.200 -91.000 TYR 26 0.840 6.436 -0.924 -8.016 -99.200 -91.000 TYR 58 0.840 -1.850 0.286 7.271 -99.200 -91.000 TYR 68 0.840 4.435 -4.631 12.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA17 MET 1 H 0.01 0.00 0.10 -0.55 8.47 8.03 1davA17 MET 1 HA 0.01 -0.05 0.21 -0.75 4.52 3.94 1davA17 MET 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1davA17 MET 1 HB3 0.01 -0.00 0.03 -0.04 2.03 2.02 1davA17 MET 1 HG2 0.01 0.00 -0.05 -0.04 2.63 2.54 1davA17 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.54 1davA17 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1davA17 SER 2 H 0.01 0.27 0.18 -0.55 8.46 8.38 1davA17 SER 2 HA 0.01 0.09 0.44 -0.75 4.49 4.28 1davA17 SER 2 HB2 0.01 -0.06 -0.37 -0.04 3.95 3.49 1davA17 SER 2 HB3 0.01 0.00 -0.08 -0.04 3.93 3.82 1davA17 THR 3 H 0.02 0.33 0.22 -0.55 8.28 8.29 1davA17 THR 3 HA 0.02 0.09 0.49 -0.75 4.39 4.24 1davA17 THR 3 HB 0.02 0.16 -0.10 -0.04 4.32 4.35 1davA17 THR 3 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.01 1davA17 LYS 4 H 0.03 0.24 0.19 -0.55 8.42 8.33 1davA17 LYS 4 HA 0.04 0.15 1.04 -0.75 4.32 4.81 1davA17 LYS 4 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 1davA17 LYS 4 HB3 0.06 0.21 0.10 -0.04 1.79 2.12 1davA17 LYS 4 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 1davA17 LYS 4 HG3 0.02 -0.05 -0.19 -0.04 1.46 1.21 1davA17 LYS 4 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 1davA17 LYS 4 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 1davA17 LYS 4 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1davA17 LYS 4 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1davA17 LEU 5 H 0.08 0.31 0.20 -0.55 8.37 8.41 1davA17 LEU 5 HA 0.14 0.11 0.39 -0.75 4.35 4.23 1davA17 LEU 5 HB2 0.08 0.05 0.02 -0.04 1.64 1.75 1davA17 LEU 5 HB3 0.06 0.27 -0.02 -0.04 1.64 1.91 1davA17 LEU 5 HG 0.07 -0.04 -0.21 -0.04 1.64 1.42 1davA17 LEU 5 HD13 0.04 -0.03 -0.30 -0.04 0.93 0.60 1davA17 LEU 5 HD23 0.04 -0.03 -0.43 -0.04 0.89 0.44 1davA17 TYR 6 H 0.23 0.19 -0.04 -0.55 8.29 8.12 1davA17 TYR 6 HA 0.04 0.09 0.71 -0.75 4.56 4.65 1davA17 TYR 6 HB2 0.02 0.14 -0.12 -0.04 3.06 3.06 1davA17 TYR 6 HB3 0.05 -0.12 0.04 -0.04 2.98 2.92 1davA17 TYR 6 HD2 -0.11 -0.09 -0.01 -0.04 7.15 6.90 1davA17 TYR 6 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1davA17 GLY 7 H -0.02 0.03 0.01 -0.55 8.43 7.90 1davA17 GLY 7 HA2 -0.16 -0.07 -0.38 -0.51 4.01 2.90 1davA17 GLY 7 HA3 -0.25 0.29 0.95 -0.51 4.01 4.48 1davA17 ASP 8 H -0.01 0.11 0.01 -0.55 8.40 7.97 1davA17 ASP 8 HA -0.00 -0.04 0.37 -0.75 4.63 4.21 1davA17 ASP 8 HB2 0.02 0.16 -0.14 -0.04 2.71 2.71 1davA17 ASP 8 HB3 0.02 -0.02 -0.18 -0.04 2.70 2.48 1davA17 VAL 9 H -0.00 0.11 -0.01 -0.55 8.24 7.79 1davA17 VAL 9 HA 0.02 0.17 0.70 -0.75 4.13 4.27 1davA17 VAL 9 HB 0.00 -0.08 0.21 -0.04 2.12 2.21 1davA17 VAL 9 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1davA17 VAL 9 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 1davA17 ASN 10 H 0.01 0.00 0.11 -0.55 8.53 8.10 1davA17 ASN 10 HA 0.02 0.36 0.89 -0.75 4.76 5.27 1davA17 ASN 10 HB2 0.01 0.12 0.17 -0.04 2.88 3.14 1davA17 ASN 10 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 1davA17 ASN 10 HD21 0.01 0.08 0.04 -0.04 7.03 7.12 1davA17 ASN 10 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1davA17 ASP 11 H 0.01 -0.03 -0.59 -0.55 8.40 7.26 1davA17 ASP 11 HA 0.02 -0.04 0.10 -0.75 4.63 3.95 1davA17 ASP 11 HB2 0.02 -0.03 -0.28 -0.04 2.71 2.38 1davA17 ASP 11 HB3 0.01 0.20 0.07 -0.04 2.70 2.94 1davA17 ASP 12 H 0.01 -0.30 -0.29 -0.55 8.40 7.28 1davA17 ASP 12 HA 0.01 0.34 0.79 -0.75 4.63 5.01 1davA17 ASP 12 HB2 0.00 0.12 -0.04 -0.04 2.71 2.75 1davA17 ASP 12 HB3 0.00 -0.26 0.07 -0.04 2.70 2.47 1davA17 GLY 13 H 0.01 -0.24 0.08 -0.55 8.43 7.73 1davA17 GLY 13 HA2 0.02 0.28 0.57 -0.51 4.01 4.36 1davA17 GLY 13 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 1davA17 LYS 14 H -0.01 0.16 0.24 -0.55 8.42 8.26 1davA17 LYS 14 HA 0.02 0.05 0.08 -0.75 4.32 3.72 1davA17 LYS 14 HB2 0.02 0.08 0.01 -0.04 1.87 1.93 1davA17 LYS 14 HB3 0.03 0.28 -0.08 -0.04 1.79 1.98 1davA17 LYS 14 HG2 -0.06 -0.17 -0.37 -0.04 1.46 0.83 1davA17 LYS 14 HG3 -0.15 0.05 -0.21 -0.04 1.46 1.11 1davA17 LYS 14 HD2 -0.10 0.17 -0.15 -0.04 1.69 1.57 1davA17 LYS 14 HD3 -0.02 0.04 -0.67 -0.04 1.68 0.98 1davA17 LYS 14 HE2 -0.03 -0.22 -0.08 -0.04 2.99 2.62 1davA17 LYS 14 HE3 -0.06 -0.02 -0.13 -0.04 2.99 2.73 1davA17 VAL 15 H -0.01 0.50 0.17 -0.55 8.24 8.35 1davA17 VAL 15 HA -0.03 -0.07 0.88 -0.75 4.13 4.15 1davA17 VAL 15 HB -0.04 -0.03 -0.10 -0.04 2.12 1.91 1davA17 VAL 15 HG13 -0.05 -0.02 0.29 -0.04 0.97 1.15 1davA17 VAL 15 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.68 1davA17 ASN 16 H -0.03 0.12 0.09 -0.55 8.53 8.17 1davA17 ASN 16 HA -0.03 0.28 0.73 -0.75 4.76 4.98 1davA17 ASN 16 HB2 -0.05 -0.04 0.14 -0.04 2.88 2.89 1davA17 ASN 16 HB3 -0.07 0.14 -0.24 -0.04 2.79 2.57 1davA17 ASN 16 HD21 -0.04 -0.06 -0.45 -0.04 7.03 6.44 1davA17 ASN 16 HD22 -0.03 0.05 -0.07 -0.04 7.74 7.64 1davA17 SER 17 H -0.03 0.25 0.12 -0.55 8.46 8.26 1davA17 SER 17 HA -0.02 0.10 0.35 -0.75 4.49 4.16 1davA17 SER 17 HB2 -0.02 0.05 0.12 -0.04 3.95 4.07 1davA17 SER 17 HB3 -0.02 0.01 0.11 -0.04 3.93 4.00 1davA17 THR 18 H -0.02 0.08 -0.28 -0.55 8.28 7.50 1davA17 THR 18 HA -0.01 0.14 0.38 -0.75 4.39 4.15 1davA17 THR 18 HB -0.02 -0.09 0.02 -0.04 4.32 4.19 1davA17 THR 18 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1davA17 ASP 19 H -0.01 0.21 -0.29 -0.55 8.40 7.76 1davA17 ASP 19 HA 0.00 0.20 0.77 -0.75 4.63 4.85 1davA17 ASP 19 HB2 -0.01 0.02 0.23 -0.04 2.71 2.91 1davA17 ASP 19 HB3 0.00 -0.06 0.25 -0.04 2.70 2.85 1davA17 ALA 20 H -0.01 0.76 -0.59 -0.55 8.40 8.02 1davA17 ALA 20 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 1davA17 ALA 20 HB3 -0.00 -0.02 0.15 -0.04 1.41 1.50 1davA17 VAL 21 H 0.00 0.24 -0.17 -0.55 8.24 7.76 1davA17 VAL 21 HA 0.01 0.08 0.32 -0.75 4.13 3.79 1davA17 VAL 21 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1davA17 VAL 21 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 1davA17 VAL 21 HG23 0.00 0.02 0.06 -0.04 0.95 1.00 1davA17 ALA 22 H 0.02 0.10 -0.25 -0.55 8.40 7.73 1davA17 ALA 22 HA 0.04 0.08 0.38 -0.75 4.34 4.09 1davA17 ALA 22 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 1davA17 LEU 23 H 0.03 0.42 -0.16 -0.55 8.37 8.11 1davA17 LEU 23 HA 0.06 -0.03 0.33 -0.75 4.35 3.95 1davA17 LEU 23 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1davA17 LEU 23 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 1davA17 LEU 23 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 1davA17 LEU 23 HD13 -0.12 -0.05 -0.09 -0.04 0.93 0.63 1davA17 LEU 23 HD23 -0.07 0.03 -0.16 -0.04 0.89 0.65 1davA17 LYS 24 H 0.02 1.00 0.04 -0.55 8.42 8.93 1davA17 LYS 24 HA 0.03 -0.04 0.34 -0.75 4.32 3.89 1davA17 LYS 24 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1davA17 LYS 24 HB3 0.02 0.14 0.09 -0.04 1.79 2.00 1davA17 LYS 24 HG2 0.02 0.02 -0.07 -0.04 1.46 1.38 1davA17 LYS 24 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1davA17 LYS 24 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1davA17 LYS 24 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1davA17 LYS 24 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1davA17 LYS 24 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1davA17 ARG 25 H 0.05 0.35 -0.46 -0.55 8.46 7.85 1davA17 ARG 25 HA 0.03 0.01 0.47 -0.75 4.34 4.09 1davA17 ARG 25 HB2 0.04 0.14 0.25 -0.04 1.90 2.29 1davA17 ARG 25 HB3 0.01 -0.11 0.02 -0.04 1.80 1.67 1davA17 ARG 25 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1davA17 ARG 25 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1davA17 ARG 25 HD2 0.02 0.28 0.05 -0.04 3.22 3.52 1davA17 ARG 25 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.06 1davA17 TYR 26 H 0.17 0.60 0.18 -0.55 8.29 8.68 1davA17 TYR 26 HA -0.00 0.09 0.56 -0.75 4.56 4.46 1davA17 TYR 26 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 1davA17 TYR 26 HB3 -0.00 -0.05 0.10 -0.04 2.98 2.99 1davA17 TYR 26 HD2 -0.00 0.02 -0.27 -0.04 7.15 6.85 1davA17 TYR 26 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 1davA17 VAL 27 H 0.14 0.85 -0.08 -0.55 8.24 8.60 1davA17 VAL 27 HA 0.12 -0.03 0.33 -0.75 4.13 3.80 1davA17 VAL 27 HB 0.04 0.07 0.07 -0.04 2.12 2.26 1davA17 VAL 27 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1davA17 VAL 27 HG23 0.02 -0.07 -0.21 -0.04 0.95 0.64 1davA17 LEU 28 H 0.05 0.59 -0.01 -0.55 8.37 8.45 1davA17 LEU 28 HA 0.02 -0.06 0.38 -0.75 4.35 3.94 1davA17 LEU 28 HB2 0.02 0.28 0.26 -0.04 1.64 2.16 1davA17 LEU 28 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1davA17 LEU 28 HG 0.01 -0.02 0.10 -0.04 1.64 1.69 1davA17 LEU 28 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1davA17 LEU 28 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1davA17 ARG 29 H 0.03 0.68 -0.28 -0.55 8.46 8.34 1davA17 ARG 29 HA 0.00 0.10 0.50 -0.75 4.34 4.19 1davA17 ARG 29 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 1davA17 ARG 29 HB3 -0.01 0.07 -0.24 -0.04 1.80 1.58 1davA17 ARG 29 HG2 -0.05 -0.21 -0.38 -0.04 1.67 1.00 1davA17 ARG 29 HG3 -0.03 -0.04 -0.12 -0.04 1.67 1.44 1davA17 ARG 29 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1davA17 ARG 29 HD3 -0.01 -0.11 0.02 -0.04 3.22 3.08 1davA17 SER 30 H -0.06 0.14 0.07 -0.55 8.46 8.07 1davA17 SER 30 HA -0.39 0.18 0.91 -0.75 4.49 4.44 1davA17 SER 30 HB2 -0.08 -0.02 0.23 -0.04 3.95 4.04 1davA17 SER 30 HB3 -0.20 -0.01 0.14 -0.04 3.93 3.82 1davA17 GLY 31 H -0.16 0.16 -0.17 -0.55 8.43 7.71 1davA17 GLY 31 HA2 -0.09 0.20 0.88 -0.51 4.01 4.49 1davA17 GLY 31 HA3 -0.07 -0.02 0.19 -0.51 4.01 3.60 1davA17 ILE 32 H -0.12 0.02 0.04 -0.55 8.25 7.63 1davA17 ILE 32 HA -0.04 0.06 0.37 -0.75 4.18 3.82 1davA17 ILE 32 HB -0.02 0.01 0.06 -0.04 1.89 1.90 1davA17 ILE 32 HG12 0.01 0.08 -0.05 -0.04 1.49 1.49 1davA17 ILE 32 HG13 -0.00 0.01 0.09 -0.04 1.21 1.27 1davA17 ILE 32 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1davA17 ILE 32 HD13 0.04 0.03 0.04 -0.04 0.88 0.94 1davA17 SER 33 H -0.01 0.13 0.15 -0.55 8.46 8.18 1davA17 SER 33 HA -0.03 0.23 0.99 -0.75 4.49 4.93 1davA17 SER 33 HB2 -0.01 -0.02 0.12 -0.04 3.95 3.99 1davA17 SER 33 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 1davA17 ILE 34 H 0.05 0.30 0.19 -0.55 8.25 8.25 1davA17 ILE 34 HA 0.05 0.32 0.76 -0.75 4.18 4.56 1davA17 ILE 34 HB 0.08 -0.06 0.17 -0.04 1.89 2.04 1davA17 ILE 34 HG12 0.47 0.08 -0.17 -0.04 1.49 1.83 1davA17 ILE 34 HG13 0.23 -0.15 -0.25 -0.04 1.21 1.00 1davA17 ILE 34 HG23 0.11 -0.00 -0.43 -0.04 0.93 0.56 1davA17 ILE 34 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1davA17 ASN 35 H 0.04 0.35 0.15 -0.55 8.53 8.52 1davA17 ASN 35 HA 0.03 0.16 0.66 -0.75 4.76 4.86 1davA17 ASN 35 HB2 0.01 0.06 0.26 -0.04 2.88 3.17 1davA17 ASN 35 HB3 0.02 0.00 0.12 -0.04 2.79 2.90 1davA17 ASN 35 HD21 0.02 0.05 -0.15 -0.04 7.03 6.90 1davA17 ASN 35 HD22 0.02 0.04 -0.07 -0.04 7.74 7.69 1davA17 THR 36 H 0.08 0.54 -0.34 -0.55 8.28 8.01 1davA17 THR 36 HA -0.02 -0.00 0.29 -0.75 4.39 3.91 1davA17 THR 36 HB 0.23 0.00 -0.01 -0.04 4.32 4.49 1davA17 THR 36 HG23 0.11 0.05 -0.06 -0.04 1.22 1.28 1davA17 ASP 37 H 0.02 0.01 -0.71 -0.55 8.40 7.17 1davA17 ASP 37 HA 0.02 0.08 0.29 -0.75 4.63 4.27 1davA17 ASP 37 HB2 0.02 -0.04 0.04 -0.04 2.71 2.68 1davA17 ASP 37 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1davA17 ASN 38 H -0.02 0.14 -0.15 -0.55 8.53 7.94 1davA17 ASN 38 HA -0.06 0.33 0.93 -0.75 4.76 5.20 1davA17 ASN 38 HB2 -0.35 0.01 0.11 -0.04 2.88 2.61 1davA17 ASN 38 HB3 0.16 0.09 0.01 -0.04 2.79 3.01 1davA17 ASN 38 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.95 1davA17 ASN 38 HD22 0.08 0.02 0.04 -0.04 7.74 7.85 1davA17 ALA 39 H -0.08 0.47 -0.44 -0.55 8.40 7.81 1davA17 ALA 39 HA -0.16 0.10 0.81 -0.75 4.34 4.33 1davA17 ALA 39 HB3 -0.07 0.08 -0.16 -0.04 1.41 1.22 1davA17 ASP 40 H -0.09 0.31 -0.08 -0.55 8.40 7.98 1davA17 ASP 40 HA -0.08 0.16 0.96 -0.75 4.63 4.91 1davA17 ASP 40 HB2 -0.10 0.35 0.09 -0.04 2.71 3.01 1davA17 ASP 40 HB3 -0.05 0.12 0.22 -0.04 2.70 2.94 1davA17 LEU 41 H -0.05 0.23 -0.06 -0.55 8.37 7.95 1davA17 LEU 41 HA -0.02 0.27 0.86 -0.75 4.35 4.71 1davA17 LEU 41 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 1davA17 LEU 41 HB3 0.05 0.08 0.11 -0.04 1.64 1.84 1davA17 LEU 41 HG -0.03 0.06 -0.08 -0.04 1.64 1.55 1davA17 LEU 41 HD13 -0.09 0.04 -0.31 -0.04 0.93 0.53 1davA17 LEU 41 HD23 -0.22 -0.03 -0.40 -0.04 0.89 0.19 1davA17 ASN 42 H -0.02 -0.12 -0.28 -0.55 8.53 7.56 1davA17 ASN 42 HA -0.01 0.25 0.49 -0.75 4.76 4.73 1davA17 ASN 42 HB2 -0.01 -0.26 -0.13 -0.04 2.88 2.44 1davA17 ASN 42 HB3 0.00 0.06 -0.04 -0.04 2.79 2.77 1davA17 ASN 42 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.99 1davA17 ASN 42 HD22 0.04 0.05 -0.05 -0.04 7.74 7.74 1davA17 GLU 43 H -0.02 -0.15 0.01 -0.55 8.60 7.89 1davA17 GLU 43 HA -0.01 0.08 0.27 -0.75 4.29 3.87 1davA17 GLU 43 HB2 -0.01 0.00 -0.37 -0.04 2.09 1.67 1davA17 GLU 43 HB3 -0.01 0.13 0.41 -0.04 1.99 2.48 1davA17 GLU 43 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 1davA17 GLU 43 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1davA17 ASP 44 H -0.03 -0.23 -0.01 -0.55 8.40 7.59 1davA17 ASP 44 HA -0.01 0.38 0.92 -0.75 4.63 5.17 1davA17 ASP 44 HB2 -0.02 -0.15 -0.14 -0.04 2.71 2.36 1davA17 ASP 44 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.77 1davA17 GLY 45 H -0.06 -0.14 -0.07 -0.55 8.43 7.62 1davA17 GLY 45 HA2 -0.10 0.16 0.26 -0.51 4.01 3.83 1davA17 GLY 45 HA3 -0.11 0.16 0.55 -0.51 4.01 4.10 1davA17 ARG 46 H -0.12 0.00 -0.11 -0.55 8.46 7.68 1davA17 ARG 46 HA -0.15 0.28 0.60 -0.75 4.34 4.32 1davA17 ARG 46 HB2 -0.26 -0.05 -0.12 -0.04 1.90 1.43 1davA17 ARG 46 HB3 -0.15 0.02 -0.13 -0.04 1.80 1.50 1davA17 ARG 46 HG2 -0.21 -0.05 -0.13 -0.04 1.67 1.24 1davA17 ARG 46 HG3 -0.30 0.29 0.01 -0.04 1.67 1.63 1davA17 ARG 46 HD2 -0.55 -0.04 -0.17 -0.04 3.22 2.41 1davA17 ARG 46 HD3 -1.13 0.03 -0.17 -0.04 3.22 1.90 1davA17 VAL 47 H -0.09 0.23 -0.09 -0.55 8.24 7.74 1davA17 VAL 47 HA -0.03 0.00 0.69 -0.75 4.13 4.04 1davA17 VAL 47 HB -0.02 -0.11 0.02 -0.04 2.12 1.96 1davA17 VAL 47 HG13 -0.04 0.03 -0.38 -0.04 0.97 0.54 1davA17 VAL 47 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.80 1davA17 ASN 48 H -0.03 0.10 -0.03 -0.55 8.53 8.02 1davA17 ASN 48 HA -0.02 0.19 0.36 -0.75 4.76 4.53 1davA17 ASN 48 HB2 -0.01 0.16 0.02 -0.04 2.88 3.01 1davA17 ASN 48 HB3 -0.02 0.06 0.03 -0.04 2.79 2.83 1davA17 ASN 48 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 1davA17 ASN 48 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1davA17 SER 49 H -0.01 -0.30 -0.10 -0.55 8.46 7.50 1davA17 SER 49 HA -0.01 0.11 0.24 -0.75 4.49 4.08 1davA17 SER 49 HB2 -0.00 -0.03 -0.42 -0.04 3.95 3.46 1davA17 SER 49 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1davA17 THR 50 H 0.00 0.06 0.11 -0.55 8.28 7.90 1davA17 THR 50 HA 0.01 0.25 0.62 -0.75 4.39 4.51 1davA17 THR 50 HB 0.01 -0.07 0.10 -0.04 4.32 4.31 1davA17 THR 50 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 1davA17 ASP 51 H 0.00 -0.19 -0.00 -0.55 8.40 7.66 1davA17 ASP 51 HA 0.04 0.23 0.46 -0.75 4.63 4.61 1davA17 ASP 51 HB2 -0.00 -0.22 0.12 -0.04 2.71 2.57 1davA17 ASP 51 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 1davA17 LEU 52 H -0.00 -0.10 -0.27 -0.55 8.37 7.45 1davA17 LEU 52 HA -0.01 0.03 0.33 -0.75 4.35 3.94 1davA17 LEU 52 HB2 -0.01 -0.07 -0.03 -0.04 1.64 1.49 1davA17 LEU 52 HB3 -0.01 0.14 -0.01 -0.04 1.64 1.73 1davA17 LEU 52 HG -0.02 -0.14 0.03 -0.04 1.64 1.48 1davA17 LEU 52 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 1davA17 LEU 52 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 1davA17 GLY 53 H 0.01 0.25 -0.36 -0.55 8.43 7.78 1davA17 GLY 53 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 1davA17 GLY 53 HA3 0.01 0.13 0.26 -0.51 4.01 3.90 1davA17 ILE 54 H 0.04 0.37 0.01 -0.55 8.25 8.11 1davA17 ILE 54 HA 0.07 0.03 0.38 -0.75 4.18 3.90 1davA17 ILE 54 HB 0.07 0.15 0.24 -0.04 1.89 2.31 1davA17 ILE 54 HG12 0.05 0.13 0.19 -0.04 1.49 1.82 1davA17 ILE 54 HG13 0.07 0.07 0.07 -0.04 1.21 1.37 1davA17 ILE 54 HG23 0.16 -0.03 -0.05 -0.04 0.93 0.97 1davA17 ILE 54 HD13 0.06 -0.11 0.11 -0.04 0.88 0.90 1davA17 LEU 55 H 0.06 1.00 -0.39 -0.55 8.37 8.49 1davA17 LEU 55 HA 0.08 -0.05 0.54 -0.75 4.35 4.17 1davA17 LEU 55 HB2 -0.00 0.14 0.15 -0.04 1.64 1.89 1davA17 LEU 55 HB3 -0.08 -0.12 0.03 -0.04 1.64 1.42 1davA17 LEU 55 HG 0.03 0.05 0.02 -0.04 1.64 1.70 1davA17 LEU 55 HD13 0.09 0.01 0.07 -0.04 0.93 1.06 1davA17 LEU 55 HD23 0.18 -0.02 0.03 -0.04 0.89 1.04 1davA17 LYS 56 H -0.05 1.01 0.30 -0.55 8.42 9.13 1davA17 LYS 56 HA -0.12 -0.06 0.38 -0.75 4.32 3.76 1davA17 LYS 56 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.88 1davA17 LYS 56 HB3 -0.05 -0.11 0.15 -0.04 1.79 1.75 1davA17 LYS 56 HG2 -0.02 -0.11 -0.06 -0.04 1.46 1.22 1davA17 LYS 56 HG3 -0.02 0.29 -0.11 -0.04 1.46 1.58 1davA17 LYS 56 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 1davA17 LYS 56 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1davA17 LYS 56 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 1davA17 LYS 56 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 1davA17 ARG 57 H -0.02 0.20 -1.19 -0.55 8.46 6.90 1davA17 ARG 57 HA -0.01 0.14 0.69 -0.75 4.34 4.40 1davA17 ARG 57 HB2 0.04 0.03 -0.01 -0.04 1.90 1.92 1davA17 ARG 57 HB3 0.06 -0.04 0.01 -0.04 1.80 1.78 1davA17 ARG 57 HG2 0.00 0.01 -0.08 -0.04 1.67 1.56 1davA17 ARG 57 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.46 1davA17 ARG 57 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1davA17 ARG 57 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1davA17 TYR 58 H 0.09 0.71 0.35 -0.55 8.29 8.88 1davA17 TYR 58 HA -0.00 0.13 0.80 -0.75 4.56 4.73 1davA17 TYR 58 HB2 0.00 -0.15 0.25 -0.04 3.06 3.11 1davA17 TYR 58 HB3 0.00 0.20 0.30 -0.04 2.98 3.44 1davA17 TYR 58 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.05 1davA17 TYR 58 HE2 0.06 0.04 -0.01 -0.04 6.85 6.90 1davA17 ILE 59 H -0.70 1.13 0.33 -0.55 8.25 8.46 1davA17 ILE 59 HA -0.49 -0.03 0.53 -0.75 4.18 3.44 1davA17 ILE 59 HB -0.35 -0.05 0.00 -0.04 1.89 1.46 1davA17 ILE 59 HG12 -0.25 -0.17 -0.74 -0.04 1.49 0.29 1davA17 ILE 59 HG13 -0.23 0.05 -0.17 -0.04 1.21 0.82 1davA17 ILE 59 HG23 -1.40 -0.12 0.06 -0.04 0.93 -0.56 1davA17 ILE 59 HD13 -0.12 -0.03 -0.20 -0.04 0.88 0.49 1davA17 LEU 60 H -0.14 0.12 -0.76 -0.55 8.37 7.04 1davA17 LEU 60 HA -0.06 0.14 0.65 -0.75 4.35 4.33 1davA17 LEU 60 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 1davA17 LEU 60 HB3 -0.04 0.12 0.03 -0.04 1.64 1.71 1davA17 LEU 60 HG -0.03 -0.03 0.08 -0.04 1.64 1.61 1davA17 LEU 60 HD13 -0.02 -0.00 0.08 -0.04 0.93 0.95 1davA17 LEU 60 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.85 1davA17 LYS 61 H -0.03 0.06 -0.79 -0.55 8.42 7.11 1davA17 LYS 61 HA 0.00 0.24 0.90 -0.75 4.32 4.72 1davA17 LYS 61 HB2 0.05 -0.04 0.30 -0.04 1.87 2.13 1davA17 LYS 61 HB3 0.03 -0.07 0.21 -0.04 1.79 1.92 1davA17 LYS 61 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1davA17 LYS 61 HG3 0.00 0.05 -0.27 -0.04 1.46 1.20 1davA17 LYS 61 HD2 0.02 0.18 0.07 -0.04 1.69 1.92 1davA17 LYS 61 HD3 0.02 -0.09 0.05 -0.04 1.68 1.61 1davA17 LYS 61 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1davA17 LYS 61 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1davA17 GLU 62 H 0.07 0.08 0.19 -0.55 8.60 8.39 1davA17 GLU 62 HA 0.04 0.19 0.51 -0.75 4.29 4.27 1davA17 GLU 62 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 1davA17 GLU 62 HB3 0.06 -0.08 -0.07 -0.04 1.99 1.86 1davA17 GLU 62 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1davA17 GLU 62 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1davA17 ILE 63 H 0.12 0.45 -0.17 -0.55 8.25 8.10 1davA17 ILE 63 HA 0.27 -0.16 0.21 -0.75 4.18 3.74 1davA17 ILE 63 HB -0.05 0.22 0.10 -0.04 1.89 2.12 1davA17 ILE 63 HG12 0.01 -0.17 -0.02 -0.04 1.49 1.27 1davA17 ILE 63 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 1davA17 ILE 63 HG23 0.04 0.11 -0.20 -0.04 0.93 0.83 1davA17 ILE 63 HD13 0.11 0.01 -0.15 -0.04 0.88 0.82 1davA17 ASP 64 H 0.46 -0.13 -0.04 -0.55 8.40 8.14 1davA17 ASP 64 HA 0.20 -0.04 0.16 -0.75 4.63 4.20 1davA17 ASP 64 HB2 0.10 0.03 0.35 -0.04 2.71 3.15 1davA17 ASP 64 HB3 0.08 0.23 -0.35 -0.04 2.70 2.62 1davA17 THR 65 H 0.08 -0.03 -0.10 -0.55 8.28 7.68 1davA17 THR 65 HA -0.10 0.23 0.61 -0.75 4.39 4.38 1davA17 THR 65 HB 0.01 -0.13 0.07 -0.04 4.32 4.23 1davA17 THR 65 HG23 -0.08 0.03 -0.13 -0.04 1.22 1.00 1davA17 LEU 66 H -0.33 -0.13 0.03 -0.55 8.37 7.38 1davA17 LEU 66 HA -0.50 -0.02 0.43 -0.75 4.35 3.50 1davA17 LEU 66 HB2 -1.32 -0.07 -0.10 -0.04 1.64 0.10 1davA17 LEU 66 HB3 -0.14 0.20 -0.01 -0.04 1.64 1.65 1davA17 LEU 66 HG -0.28 -0.05 0.04 -0.04 1.64 1.32 1davA17 LEU 66 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1davA17 LEU 66 HD23 0.18 0.02 -0.04 -0.04 0.89 1.02 1davA17 PRO 67 HA -0.81 0.23 0.44 -0.51 4.44 3.79 1davA17 PRO 67 HB2 -0.25 0.00 0.04 -0.04 2.28 2.04 1davA17 PRO 67 HB3 -0.23 0.06 0.05 -0.04 2.02 1.86 1davA17 PRO 67 HG2 -0.06 0.04 0.03 -0.04 2.03 1.99 1davA17 PRO 67 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 1davA17 PRO 67 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1davA17 PRO 67 HD3 -0.03 -0.02 0.14 -0.04 3.65 3.71 1davA17 TYR 68 H -0.10 -0.05 -0.52 -0.55 8.29 7.08 1davA17 TYR 68 HA 0.02 -0.03 0.28 -0.75 4.56 4.08 1davA17 TYR 68 HB2 0.01 0.00 0.20 -0.04 3.06 3.23 1davA17 TYR 68 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1davA17 TYR 68 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.07 1davA17 TYR 68 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.75 1davA17 LYS 69 H -0.05 -0.09 -0.44 -0.55 8.42 7.29 1davA17 LYS 69 HA 0.06 0.21 0.88 -0.75 4.32 4.72 1davA17 LYS 69 HB2 -0.10 -0.04 -0.05 -0.04 1.87 1.63 1davA17 LYS 69 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.68 1davA17 LYS 69 HG2 0.04 0.13 0.03 -0.04 1.46 1.62 1davA17 LYS 69 HG3 -0.07 0.02 0.01 -0.04 1.46 1.39 1davA17 LYS 69 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1davA17 LYS 69 HD3 -0.00 -0.07 0.06 -0.04 1.68 1.63 1davA17 LYS 69 HE2 0.02 -0.06 0.05 -0.04 2.99 2.97 1davA17 LYS 69 HE3 0.04 0.05 0.09 -0.04 2.99 3.13 1davA17 ASN 70 H 0.02 0.08 0.07 -0.55 8.53 8.15 1davA17 ASN 70 HA 0.02 -0.05 0.39 -0.75 4.76 4.37 1davA17 ASN 70 HB2 0.01 -0.01 -0.45 -0.04 2.88 2.39 1davA17 ASN 70 HB3 0.02 0.06 0.06 -0.04 2.79 2.88 1davA17 ASN 70 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.95 1davA17 ASN 70 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 1davA17 GLY 71 H 0.02 0.06 0.03 -0.55 8.43 7.99 1davA17 GLY 71 HA2 0.03 0.22 0.43 -0.51 4.01 4.18 1davA17 GLY 71 HA3 0.02 0.06 0.16 -0.51 4.01 3.73