============================================================================= 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 4.439 1.358 6.800 -99.200 -91.000 TYR 26 0.840 6.450 -1.122 -7.494 -99.200 -91.000 TYR 58 0.840 -2.814 0.742 6.932 -99.200 -91.000 TYR 68 0.840 4.249 -5.113 11.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA3 MET 1 H 0.01 0.00 0.04 -0.55 8.47 7.97 1davA3 MET 1 HA 0.01 -0.08 0.18 -0.75 4.52 3.87 1davA3 MET 1 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 1davA3 MET 1 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 1davA3 MET 1 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.53 1davA3 MET 1 HG3 0.01 0.04 -0.35 -0.04 2.56 2.23 1davA3 MET 1 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1davA3 SER 2 H 0.01 0.11 0.09 -0.55 8.46 8.12 1davA3 SER 2 HA 0.01 0.12 0.64 -0.75 4.49 4.50 1davA3 SER 2 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 1davA3 SER 2 HB3 0.01 0.04 -0.08 -0.04 3.93 3.86 1davA3 THR 3 H 0.01 0.23 0.21 -0.55 8.28 8.18 1davA3 THR 3 HA 0.02 0.17 0.87 -0.75 4.39 4.69 1davA3 THR 3 HB 0.02 -0.03 -0.04 -0.04 4.32 4.23 1davA3 THR 3 HG23 0.01 0.06 -0.36 -0.04 1.22 0.89 1davA3 LYS 4 H 0.03 0.23 0.01 -0.55 8.42 8.14 1davA3 LYS 4 HA 0.03 0.15 0.79 -0.75 4.32 4.54 1davA3 LYS 4 HB2 0.02 -0.03 -0.20 -0.04 1.87 1.61 1davA3 LYS 4 HB3 0.03 -0.00 0.04 -0.04 1.79 1.82 1davA3 LYS 4 HG2 0.02 0.03 0.10 -0.04 1.46 1.57 1davA3 LYS 4 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1davA3 LYS 4 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.56 1davA3 LYS 4 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1davA3 LYS 4 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1davA3 LYS 4 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1davA3 LEU 5 H 0.06 0.37 0.12 -0.55 8.37 8.37 1davA3 LEU 5 HA 0.10 0.08 0.43 -0.75 4.35 4.21 1davA3 LEU 5 HB2 0.07 -0.01 -0.01 -0.04 1.64 1.65 1davA3 LEU 5 HB3 0.06 0.26 -0.10 -0.04 1.64 1.82 1davA3 LEU 5 HG 0.03 -0.06 -0.25 -0.04 1.64 1.33 1davA3 LEU 5 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1davA3 LEU 5 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.65 1davA3 TYR 6 H 0.18 0.21 0.00 -0.55 8.29 8.14 1davA3 TYR 6 HA 0.00 0.14 0.75 -0.75 4.56 4.70 1davA3 TYR 6 HB2 -0.04 0.13 -0.19 -0.04 3.06 2.91 1davA3 TYR 6 HB3 -0.09 -0.12 0.03 -0.04 2.98 2.76 1davA3 TYR 6 HD2 -0.05 -0.05 0.00 -0.04 7.15 7.02 1davA3 TYR 6 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 1davA3 GLY 7 H -0.18 0.15 0.20 -0.55 8.43 8.05 1davA3 GLY 7 HA2 -0.20 0.35 0.62 -0.51 4.01 4.26 1davA3 GLY 7 HA3 -0.12 0.12 0.86 -0.51 4.01 4.37 1davA3 ASP 8 H -0.05 0.19 0.10 -0.55 8.40 8.09 1davA3 ASP 8 HA 0.00 0.00 0.60 -0.75 4.63 4.48 1davA3 ASP 8 HB2 0.01 0.14 -0.11 -0.04 2.71 2.70 1davA3 ASP 8 HB3 -0.00 0.02 -0.16 -0.04 2.70 2.51 1davA3 VAL 9 H -0.01 0.04 0.01 -0.55 8.24 7.73 1davA3 VAL 9 HA -0.03 0.22 0.81 -0.75 4.13 4.37 1davA3 VAL 9 HB -0.01 -0.08 0.20 -0.04 2.12 2.18 1davA3 VAL 9 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.88 1davA3 VAL 9 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.81 1davA3 ASN 10 H -0.00 0.01 0.11 -0.55 8.53 8.11 1davA3 ASN 10 HA 0.01 0.35 0.83 -0.75 4.76 5.19 1davA3 ASN 10 HB2 0.01 0.14 0.15 -0.04 2.88 3.14 1davA3 ASN 10 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 1davA3 ASN 10 HD21 0.00 0.09 0.02 -0.04 7.03 7.11 1davA3 ASN 10 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1davA3 ASP 11 H 0.00 -0.07 -0.58 -0.55 8.40 7.20 1davA3 ASP 11 HA 0.01 -0.05 0.11 -0.75 4.63 3.94 1davA3 ASP 11 HB2 0.01 -0.02 -0.32 -0.04 2.71 2.34 1davA3 ASP 11 HB3 0.01 0.19 0.12 -0.04 2.70 2.98 1davA3 ASP 12 H 0.01 -0.30 -0.23 -0.55 8.40 7.33 1davA3 ASP 12 HA 0.01 0.35 0.83 -0.75 4.63 5.07 1davA3 ASP 12 HB2 0.00 0.13 -0.03 -0.04 2.71 2.76 1davA3 ASP 12 HB3 0.00 -0.25 0.04 -0.04 2.70 2.45 1davA3 GLY 13 H 0.01 -0.25 0.05 -0.55 8.43 7.70 1davA3 GLY 13 HA2 0.03 0.24 0.52 -0.51 4.01 4.30 1davA3 GLY 13 HA3 0.02 0.10 0.28 -0.51 4.01 3.90 1davA3 LYS 14 H 0.01 0.20 0.23 -0.55 8.42 8.32 1davA3 LYS 14 HA 0.06 0.07 0.19 -0.75 4.32 3.88 1davA3 LYS 14 HB2 0.07 0.05 -0.00 -0.04 1.87 1.95 1davA3 LYS 14 HB3 0.20 0.15 0.10 -0.04 1.79 2.20 1davA3 LYS 14 HG2 -0.09 0.07 -0.16 -0.04 1.46 1.23 1davA3 LYS 14 HG3 0.03 -0.01 -0.74 -0.04 1.46 0.70 1davA3 LYS 14 HD2 -0.02 -0.20 -0.05 -0.04 1.69 1.38 1davA3 LYS 14 HD3 -0.07 -0.01 -0.38 -0.04 1.68 1.18 1davA3 LYS 14 HE2 -0.06 -0.05 -0.14 -0.04 2.99 2.70 1davA3 LYS 14 HE3 -0.07 0.20 -0.13 -0.04 2.99 2.95 1davA3 VAL 15 H 0.04 0.72 0.30 -0.55 8.24 8.74 1davA3 VAL 15 HA -0.02 -0.09 0.84 -0.75 4.13 4.11 1davA3 VAL 15 HB -0.05 -0.04 -0.16 -0.04 2.12 1.84 1davA3 VAL 15 HG13 -0.01 -0.04 0.11 -0.04 0.97 0.99 1davA3 VAL 15 HG23 -0.07 -0.03 -0.15 -0.04 0.95 0.65 1davA3 ASN 16 H -0.02 0.07 0.24 -0.55 8.53 8.27 1davA3 ASN 16 HA -0.03 0.22 0.61 -0.75 4.76 4.80 1davA3 ASN 16 HB2 -0.05 -0.03 0.13 -0.04 2.88 2.89 1davA3 ASN 16 HB3 -0.08 0.16 -0.25 -0.04 2.79 2.59 1davA3 ASN 16 HD21 -0.03 -0.09 -0.55 -0.04 7.03 6.33 1davA3 ASN 16 HD22 -0.03 0.08 -0.04 -0.04 7.74 7.71 1davA3 SER 17 H -0.03 0.26 0.12 -0.55 8.46 8.27 1davA3 SER 17 HA -0.01 0.09 0.32 -0.75 4.49 4.13 1davA3 SER 17 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 1davA3 SER 17 HB3 -0.02 0.02 0.09 -0.04 3.93 3.97 1davA3 THR 18 H -0.02 -0.03 -0.67 -0.55 8.28 7.01 1davA3 THR 18 HA -0.01 0.18 0.51 -0.75 4.39 4.32 1davA3 THR 18 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 1davA3 THR 18 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1davA3 ASP 19 H -0.02 0.19 0.05 -0.55 8.40 8.07 1davA3 ASP 19 HA -0.00 0.19 0.73 -0.75 4.63 4.79 1davA3 ASP 19 HB2 -0.02 -0.07 0.27 -0.04 2.71 2.85 1davA3 ASP 19 HB3 -0.02 -0.07 0.26 -0.04 2.70 2.83 1davA3 ALA 20 H -0.01 0.37 -0.91 -0.55 8.40 7.31 1davA3 ALA 20 HA -0.00 -0.01 0.33 -0.75 4.34 3.90 1davA3 ALA 20 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1davA3 VAL 21 H 0.00 0.24 -0.21 -0.55 8.24 7.73 1davA3 VAL 21 HA 0.01 0.11 0.32 -0.75 4.13 3.81 1davA3 VAL 21 HB 0.01 -0.08 0.10 -0.04 2.12 2.10 1davA3 VAL 21 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1davA3 VAL 21 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 1davA3 ALA 22 H 0.01 0.08 -0.24 -0.55 8.40 7.70 1davA3 ALA 22 HA 0.04 0.11 0.39 -0.75 4.34 4.12 1davA3 ALA 22 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1davA3 LEU 23 H 0.01 0.56 -0.03 -0.55 8.37 8.36 1davA3 LEU 23 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 1davA3 LEU 23 HB2 -0.06 -0.11 0.00 -0.04 1.64 1.44 1davA3 LEU 23 HB3 -0.01 0.12 0.14 -0.04 1.64 1.84 1davA3 LEU 23 HG 0.01 0.07 -0.46 -0.04 1.64 1.22 1davA3 LEU 23 HD13 -0.05 0.05 -0.18 -0.04 0.93 0.71 1davA3 LEU 23 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 1davA3 LYS 24 H 0.02 1.05 -0.10 -0.55 8.42 8.84 1davA3 LYS 24 HA 0.04 -0.03 0.37 -0.75 4.32 3.94 1davA3 LYS 24 HB2 0.02 0.10 0.09 -0.04 1.87 2.04 1davA3 LYS 24 HB3 0.02 0.10 0.06 -0.04 1.79 1.93 1davA3 LYS 24 HG2 0.02 0.01 -0.02 -0.04 1.46 1.42 1davA3 LYS 24 HG3 0.02 -0.04 0.09 -0.04 1.46 1.48 1davA3 LYS 24 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1davA3 LYS 24 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1davA3 LYS 24 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1davA3 LYS 24 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1davA3 ARG 25 H 0.05 0.41 -0.29 -0.55 8.46 8.08 1davA3 ARG 25 HA 0.03 0.02 0.47 -0.75 4.34 4.10 1davA3 ARG 25 HB2 0.04 0.11 0.25 -0.04 1.90 2.27 1davA3 ARG 25 HB3 0.03 -0.19 0.01 -0.04 1.80 1.60 1davA3 ARG 25 HG2 0.01 -0.06 0.04 -0.04 1.67 1.63 1davA3 ARG 25 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1davA3 ARG 25 HD2 0.02 0.19 -0.05 -0.04 3.22 3.34 1davA3 ARG 25 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.09 1davA3 TYR 26 H 0.17 0.45 -0.14 -0.55 8.29 8.21 1davA3 TYR 26 HA -0.00 0.16 0.65 -0.75 4.56 4.61 1davA3 TYR 26 HB2 -0.01 -0.13 -0.10 -0.04 3.06 2.78 1davA3 TYR 26 HB3 -0.00 0.01 0.15 -0.04 2.98 3.09 1davA3 TYR 26 HD2 -0.01 0.01 -0.37 -0.04 7.15 6.74 1davA3 TYR 26 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 1davA3 VAL 27 H 0.16 0.80 0.13 -0.55 8.24 8.78 1davA3 VAL 27 HA 0.17 0.07 0.53 -0.75 4.13 4.15 1davA3 VAL 27 HB 0.09 -0.09 -0.02 -0.04 2.12 2.06 1davA3 VAL 27 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 1davA3 VAL 27 HG23 0.06 -0.04 0.00 -0.04 0.95 0.94 1davA3 LEU 28 H 0.05 0.60 -0.02 -0.55 8.37 8.46 1davA3 LEU 28 HA 0.02 0.02 0.56 -0.75 4.35 4.20 1davA3 LEU 28 HB2 0.02 0.04 0.18 -0.04 1.64 1.84 1davA3 LEU 28 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 1davA3 LEU 28 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1davA3 LEU 28 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1davA3 LEU 28 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1davA3 ARG 29 H 0.00 0.38 -0.27 -0.55 8.46 8.02 1davA3 ARG 29 HA -0.04 0.16 0.58 -0.75 4.34 4.29 1davA3 ARG 29 HB2 -0.03 -0.13 0.15 -0.04 1.90 1.85 1davA3 ARG 29 HB3 -0.02 0.04 -0.17 -0.04 1.80 1.61 1davA3 ARG 29 HG2 -0.03 -0.04 -0.18 -0.04 1.67 1.37 1davA3 ARG 29 HG3 -0.02 -0.08 0.00 -0.04 1.67 1.53 1davA3 ARG 29 HD2 0.00 -0.12 0.02 -0.04 3.22 3.08 1davA3 ARG 29 HD3 0.00 -0.17 0.19 -0.04 3.22 3.20 1davA3 SER 30 H -0.07 0.11 0.04 -0.55 8.46 7.99 1davA3 SER 30 HA -0.24 0.22 0.95 -0.75 4.49 4.66 1davA3 SER 30 HB2 -0.18 -0.00 0.17 -0.04 3.95 3.89 1davA3 SER 30 HB3 -0.22 0.08 -0.04 -0.04 3.93 3.71 1davA3 GLY 31 H -0.06 0.11 -0.10 -0.55 8.43 7.85 1davA3 GLY 31 HA2 -0.04 0.18 0.82 -0.51 4.01 4.47 1davA3 GLY 31 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.74 1davA3 ILE 32 H -0.01 -0.01 0.01 -0.55 8.25 7.69 1davA3 ILE 32 HA 0.01 0.10 0.33 -0.75 4.18 3.86 1davA3 ILE 32 HB 0.04 -0.05 0.06 -0.04 1.89 1.88 1davA3 ILE 32 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 1davA3 ILE 32 HG13 0.03 -0.02 -0.19 -0.04 1.21 0.98 1davA3 ILE 32 HG23 0.02 0.01 0.01 -0.04 0.93 0.92 1davA3 ILE 32 HD13 0.14 -0.02 -0.40 -0.04 0.88 0.57 1davA3 SER 33 H 0.03 0.17 0.09 -0.55 8.46 8.20 1davA3 SER 33 HA 0.04 0.19 0.86 -0.75 4.49 4.83 1davA3 SER 33 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1davA3 SER 33 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1davA3 ILE 34 H 0.11 0.22 0.13 -0.55 8.25 8.17 1davA3 ILE 34 HA 0.04 0.36 0.93 -0.75 4.18 4.75 1davA3 ILE 34 HB 0.01 -0.03 0.21 -0.04 1.89 2.03 1davA3 ILE 34 HG12 0.30 0.05 -0.12 -0.04 1.49 1.67 1davA3 ILE 34 HG13 0.05 -0.04 -0.46 -0.04 1.21 0.72 1davA3 ILE 34 HG23 0.09 -0.05 -0.42 -0.04 0.93 0.51 1davA3 ILE 34 HD13 -0.22 -0.02 -0.18 -0.04 0.88 0.42 1davA3 ASN 35 H 0.00 0.31 0.13 -0.55 8.53 8.42 1davA3 ASN 35 HA 0.01 0.10 0.43 -0.75 4.76 4.54 1davA3 ASN 35 HB2 -0.03 0.13 0.21 -0.04 2.88 3.15 1davA3 ASN 35 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.82 1davA3 ASN 35 HD21 0.00 0.04 -0.13 -0.04 7.03 6.90 1davA3 ASN 35 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 1davA3 THR 36 H 0.05 0.88 0.12 -0.55 8.28 8.78 1davA3 THR 36 HA -0.03 -0.01 0.28 -0.75 4.39 3.88 1davA3 THR 36 HB 0.29 -0.02 0.05 -0.04 4.32 4.60 1davA3 THR 36 HG23 0.07 0.03 0.09 -0.04 1.22 1.36 1davA3 ASP 37 H 0.00 0.03 -0.41 -0.55 8.40 7.47 1davA3 ASP 37 HA -0.01 0.06 0.30 -0.75 4.63 4.23 1davA3 ASP 37 HB2 -0.02 -0.08 0.03 -0.04 2.71 2.60 1davA3 ASP 37 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.67 1davA3 ASN 38 H -0.07 0.12 -0.20 -0.55 8.53 7.83 1davA3 ASN 38 HA -0.13 0.30 0.98 -0.75 4.76 5.16 1davA3 ASN 38 HB2 -0.08 0.05 0.03 -0.04 2.88 2.85 1davA3 ASN 38 HB3 -0.12 -0.09 0.19 -0.04 2.79 2.73 1davA3 ASN 38 HD21 -1.41 -0.00 -0.05 -0.04 7.03 5.52 1davA3 ASN 38 HD22 -0.20 0.08 0.01 -0.04 7.74 7.59 1davA3 ALA 39 H -0.12 0.40 -0.17 -0.55 8.40 7.97 1davA3 ALA 39 HA -0.19 0.01 0.97 -0.75 4.34 4.37 1davA3 ALA 39 HB3 -0.15 0.02 -0.00 -0.04 1.41 1.24 1davA3 ASP 40 H -0.09 0.15 0.24 -0.55 8.40 8.15 1davA3 ASP 40 HA -0.07 -0.16 0.14 -0.75 4.63 3.79 1davA3 ASP 40 HB2 -0.03 0.19 0.24 -0.04 2.71 3.08 1davA3 ASP 40 HB3 -0.03 0.14 0.06 -0.04 2.70 2.83 1davA3 LEU 41 H -0.02 -0.33 0.22 -0.55 8.37 7.69 1davA3 LEU 41 HA -0.02 0.27 0.69 -0.75 4.35 4.54 1davA3 LEU 41 HB2 0.04 -0.08 0.01 -0.04 1.64 1.58 1davA3 LEU 41 HB3 0.05 0.08 0.06 -0.04 1.64 1.79 1davA3 LEU 41 HG -0.03 -0.02 -0.40 -0.04 1.64 1.15 1davA3 LEU 41 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.02 1davA3 LEU 41 HD23 -0.16 0.01 -0.30 -0.04 0.89 0.39 1davA3 ASN 42 H 0.00 -0.02 0.19 -0.55 8.53 8.16 1davA3 ASN 42 HA -0.00 0.29 0.58 -0.75 4.76 4.87 1davA3 ASN 42 HB2 0.01 -0.14 -0.01 -0.04 2.88 2.71 1davA3 ASN 42 HB3 0.01 0.10 0.11 -0.04 2.79 2.98 1davA3 ASN 42 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 1davA3 ASN 42 HD22 0.06 0.11 -0.12 -0.04 7.74 7.74 1davA3 GLU 43 H -0.01 -0.12 -0.47 -0.55 8.60 7.46 1davA3 GLU 43 HA 0.00 0.05 0.17 -0.75 4.29 3.76 1davA3 GLU 43 HB2 -0.00 0.12 -0.49 -0.04 2.09 1.68 1davA3 GLU 43 HB3 0.00 0.04 0.29 -0.04 1.99 2.28 1davA3 GLU 43 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1davA3 GLU 43 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.23 1davA3 ASP 44 H 0.00 -0.31 -0.04 -0.55 8.40 7.50 1davA3 ASP 44 HA 0.02 0.41 0.93 -0.75 4.63 5.24 1davA3 ASP 44 HB2 0.01 0.07 0.01 -0.04 2.71 2.76 1davA3 ASP 44 HB3 0.01 0.12 -0.13 -0.04 2.70 2.66 1davA3 GLY 45 H -0.01 -0.20 -0.00 -0.55 8.43 7.67 1davA3 GLY 45 HA2 0.03 0.13 0.31 -0.51 4.01 3.97 1davA3 GLY 45 HA3 0.02 0.29 0.70 -0.51 4.01 4.51 1davA3 ARG 46 H -0.09 0.07 -0.24 -0.55 8.46 7.64 1davA3 ARG 46 HA -0.14 0.29 0.53 -0.75 4.34 4.27 1davA3 ARG 46 HB2 -0.24 -0.04 -0.05 -0.04 1.90 1.52 1davA3 ARG 46 HB3 -0.16 0.02 -0.07 -0.04 1.80 1.55 1davA3 ARG 46 HG2 -0.31 -0.02 -0.18 -0.04 1.67 1.12 1davA3 ARG 46 HG3 -0.36 0.25 -0.18 -0.04 1.67 1.34 1davA3 ARG 46 HD2 -0.89 -0.03 -0.18 -0.04 3.22 2.08 1davA3 ARG 46 HD3 -1.71 0.08 -0.23 -0.04 3.22 1.32 1davA3 VAL 47 H -0.08 0.26 -0.12 -0.55 8.24 7.76 1davA3 VAL 47 HA -0.01 0.01 0.82 -0.75 4.13 4.20 1davA3 VAL 47 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1davA3 VAL 47 HG13 -0.00 0.09 -0.31 -0.04 0.97 0.71 1davA3 VAL 47 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 1davA3 ASN 48 H -0.01 0.09 -0.09 -0.55 8.53 7.98 1davA3 ASN 48 HA 0.00 0.19 0.34 -0.75 4.76 4.54 1davA3 ASN 48 HB2 0.01 -0.17 0.11 -0.04 2.88 2.78 1davA3 ASN 48 HB3 0.01 0.12 -0.06 -0.04 2.79 2.82 1davA3 ASN 48 HD21 -0.00 -0.38 -0.17 -0.04 7.03 6.44 1davA3 ASN 48 HD22 0.03 0.32 -0.09 -0.04 7.74 7.96 1davA3 SER 49 H 0.01 -0.33 -0.09 -0.55 8.46 7.50 1davA3 SER 49 HA 0.00 0.10 0.23 -0.75 4.49 4.07 1davA3 SER 49 HB2 0.01 0.06 -0.46 -0.04 3.95 3.51 1davA3 SER 49 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 1davA3 THR 50 H 0.01 0.04 0.13 -0.55 8.28 7.91 1davA3 THR 50 HA 0.02 0.29 0.66 -0.75 4.39 4.61 1davA3 THR 50 HB 0.02 -0.08 0.12 -0.04 4.32 4.33 1davA3 THR 50 HG23 0.03 0.05 -0.02 -0.04 1.22 1.23 1davA3 ASP 51 H 0.02 -0.17 0.07 -0.55 8.40 7.77 1davA3 ASP 51 HA 0.06 0.26 0.51 -0.75 4.63 4.70 1davA3 ASP 51 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1davA3 ASP 51 HB3 0.05 0.13 0.15 -0.04 2.70 2.99 1davA3 LEU 52 H 0.01 -0.10 -0.23 -0.55 8.37 7.51 1davA3 LEU 52 HA 0.01 0.08 0.39 -0.75 4.35 4.08 1davA3 LEU 52 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.59 1davA3 LEU 52 HB3 -0.00 -0.06 -0.06 -0.04 1.64 1.47 1davA3 LEU 52 HG 0.00 0.17 -0.08 -0.04 1.64 1.69 1davA3 LEU 52 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1davA3 LEU 52 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.84 1davA3 GLY 53 H 0.02 0.21 -0.57 -0.55 8.43 7.54 1davA3 GLY 53 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1davA3 GLY 53 HA3 0.02 0.15 0.23 -0.51 4.01 3.90 1davA3 ILE 54 H 0.05 0.43 -0.60 -0.55 8.25 7.58 1davA3 ILE 54 HA 0.08 0.20 0.71 -0.75 4.18 4.41 1davA3 ILE 54 HB 0.10 0.01 0.18 -0.04 1.89 2.14 1davA3 ILE 54 HG12 0.08 0.05 0.04 -0.04 1.49 1.61 1davA3 ILE 54 HG13 0.13 -0.01 0.13 -0.04 1.21 1.42 1davA3 ILE 54 HG23 0.23 -0.05 -0.15 -0.04 0.93 0.92 1davA3 ILE 54 HD13 0.08 0.03 -0.04 -0.04 0.88 0.91 1davA3 LEU 55 H 0.06 0.37 0.12 -0.55 8.37 8.37 1davA3 LEU 55 HA -0.09 0.03 0.50 -0.75 4.35 4.03 1davA3 LEU 55 HB2 -0.01 -0.08 0.30 -0.04 1.64 1.81 1davA3 LEU 55 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.49 1davA3 LEU 55 HG 0.05 0.09 0.09 -0.04 1.64 1.83 1davA3 LEU 55 HD13 0.15 -0.01 0.11 -0.04 0.93 1.14 1davA3 LEU 55 HD23 0.22 0.07 -0.02 -0.04 0.89 1.12 1davA3 LYS 56 H -0.06 0.66 0.10 -0.55 8.42 8.56 1davA3 LYS 56 HA -0.13 -0.01 0.28 -0.75 4.32 3.72 1davA3 LYS 56 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 1davA3 LYS 56 HB3 -0.05 -0.16 0.08 -0.04 1.79 1.62 1davA3 LYS 56 HG2 -0.02 -0.10 -0.14 -0.04 1.46 1.15 1davA3 LYS 56 HG3 -0.02 0.14 -0.19 -0.04 1.46 1.35 1davA3 LYS 56 HD2 -0.01 0.10 -0.18 -0.04 1.69 1.55 1davA3 LYS 56 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.48 1davA3 LYS 56 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1davA3 LYS 56 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1davA3 ARG 57 H -0.04 -0.01 -1.60 -0.55 8.46 6.25 1davA3 ARG 57 HA -0.01 0.13 0.65 -0.75 4.34 4.36 1davA3 ARG 57 HB2 0.04 0.05 0.23 -0.04 1.90 2.18 1davA3 ARG 57 HB3 0.06 -0.01 0.03 -0.04 1.80 1.84 1davA3 ARG 57 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 1davA3 ARG 57 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1davA3 ARG 57 HD2 0.03 0.08 0.04 -0.04 3.22 3.33 1davA3 ARG 57 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1davA3 TYR 58 H 0.04 0.57 0.22 -0.55 8.29 8.57 1davA3 TYR 58 HA -0.01 0.17 0.71 -0.75 4.56 4.68 1davA3 TYR 58 HB2 -0.01 -0.02 -0.00 -0.04 3.06 2.98 1davA3 TYR 58 HB3 0.00 0.16 0.11 -0.04 2.98 3.21 1davA3 TYR 58 HD2 0.03 -0.01 -0.37 -0.04 7.15 6.76 1davA3 TYR 58 HE2 0.08 0.02 0.00 -0.04 6.85 6.91 1davA3 ILE 59 H -1.09 0.79 0.28 -0.55 8.25 7.67 1davA3 ILE 59 HA -0.45 -0.05 0.29 -0.75 4.18 3.22 1davA3 ILE 59 HB -0.31 -0.07 -0.05 -0.04 1.89 1.43 1davA3 ILE 59 HG12 -0.25 -0.25 -0.69 -0.04 1.49 0.26 1davA3 ILE 59 HG13 -0.25 0.04 -0.14 -0.04 1.21 0.81 1davA3 ILE 59 HG23 -1.30 -0.12 0.01 -0.04 0.93 -0.52 1davA3 ILE 59 HD13 -0.12 -0.02 -0.26 -0.04 0.88 0.45 1davA3 LEU 60 H -0.13 0.09 -1.17 -0.55 8.37 6.61 1davA3 LEU 60 HA -0.05 -0.02 0.25 -0.75 4.35 3.78 1davA3 LEU 60 HB2 -0.04 0.19 -0.16 -0.04 1.64 1.59 1davA3 LEU 60 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1davA3 LEU 60 HG -0.02 0.01 0.01 -0.04 1.64 1.60 1davA3 LEU 60 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1davA3 LEU 60 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 1davA3 LYS 61 H 0.02 0.18 -0.07 -0.55 8.42 8.00 1davA3 LYS 61 HA 0.03 0.05 0.31 -0.75 4.32 3.95 1davA3 LYS 61 HB2 0.00 0.15 -0.34 -0.04 1.87 1.64 1davA3 LYS 61 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 1davA3 LYS 61 HG2 0.01 -0.05 0.09 -0.04 1.46 1.47 1davA3 LYS 61 HG3 0.02 -0.04 0.13 -0.04 1.46 1.53 1davA3 LYS 61 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 1davA3 LYS 61 HD3 0.01 0.36 0.29 -0.04 1.68 2.29 1davA3 LYS 61 HE2 0.00 -0.00 0.07 -0.04 2.99 3.02 1davA3 LYS 61 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1davA3 GLU 62 H 0.12 0.57 0.25 -0.55 8.60 9.00 1davA3 GLU 62 HA 0.04 0.25 0.94 -0.75 4.29 4.77 1davA3 GLU 62 HB2 0.08 0.01 0.12 -0.04 2.09 2.25 1davA3 GLU 62 HB3 0.07 -0.09 0.13 -0.04 1.99 2.05 1davA3 GLU 62 HG2 0.02 0.09 -0.03 -0.04 2.34 2.38 1davA3 GLU 62 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1davA3 ILE 63 H 0.19 0.06 0.02 -0.55 8.25 7.96 1davA3 ILE 63 HA 0.13 -0.11 0.25 -0.75 4.18 3.70 1davA3 ILE 63 HB 0.30 -0.05 0.03 -0.04 1.89 2.13 1davA3 ILE 63 HG12 0.06 0.04 -0.47 -0.04 1.49 1.08 1davA3 ILE 63 HG13 0.10 0.06 -0.10 -0.04 1.21 1.23 1davA3 ILE 63 HG23 0.23 0.02 -0.04 -0.04 0.93 1.10 1davA3 ILE 63 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.73 1davA3 ASP 64 H -0.14 0.04 -0.01 -0.55 8.40 7.74 1davA3 ASP 64 HA -0.03 0.04 0.29 -0.75 4.63 4.18 1davA3 ASP 64 HB2 -0.02 0.15 0.40 -0.04 2.71 3.20 1davA3 ASP 64 HB3 -0.06 0.08 -0.22 -0.04 2.70 2.46 1davA3 THR 65 H -0.19 0.16 0.05 -0.55 8.28 7.75 1davA3 THR 65 HA -0.29 0.21 0.78 -0.75 4.39 4.33 1davA3 THR 65 HB -0.11 0.00 -0.19 -0.04 4.32 3.98 1davA3 THR 65 HG23 -0.13 0.00 -0.23 -0.04 1.22 0.82 1davA3 LEU 66 H -0.42 -0.09 0.02 -0.55 8.37 7.34 1davA3 LEU 66 HA -0.56 0.05 0.33 -0.75 4.35 3.41 1davA3 LEU 66 HB2 -1.19 -0.02 0.02 -0.04 1.64 0.40 1davA3 LEU 66 HB3 -0.63 0.07 -0.29 -0.04 1.64 0.74 1davA3 LEU 66 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 1davA3 LEU 66 HD13 0.39 0.01 -0.05 -0.04 0.93 1.23 1davA3 LEU 66 HD23 0.12 -0.02 0.07 -0.04 0.89 1.02 1davA3 PRO 67 HA -0.45 0.14 0.45 -0.51 4.44 4.08 1davA3 PRO 67 HB2 -0.16 0.05 0.15 -0.04 2.28 2.28 1davA3 PRO 67 HB3 -0.18 0.05 0.05 -0.04 2.02 1.89 1davA3 PRO 67 HG2 -0.02 0.07 0.02 -0.04 2.03 2.05 1davA3 PRO 67 HG3 -0.06 0.08 0.03 -0.04 2.03 2.04 1davA3 PRO 67 HD2 0.01 0.07 0.05 -0.04 3.68 3.76 1davA3 PRO 67 HD3 -0.13 0.05 0.06 -0.04 3.65 3.59 1davA3 TYR 68 H 0.01 0.73 -0.01 -0.55 8.29 8.46 1davA3 TYR 68 HA 0.04 -0.04 0.23 -0.75 4.56 4.04 1davA3 TYR 68 HB2 0.02 -0.05 -0.15 -0.04 3.06 2.84 1davA3 TYR 68 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 1davA3 TYR 68 HD2 -0.06 0.21 -0.04 -0.04 7.15 7.22 1davA3 TYR 68 HE2 -0.06 0.06 0.03 -0.04 6.85 6.84 1davA3 LYS 69 H -0.94 0.04 -0.42 -0.55 8.42 6.55 1davA3 LYS 69 HA -0.17 -0.03 0.32 -0.75 4.32 3.68 1davA3 LYS 69 HB2 -0.10 0.21 -0.18 -0.04 1.87 1.77 1davA3 LYS 69 HB3 -0.01 0.09 0.36 -0.04 1.79 2.20 1davA3 LYS 69 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.30 1davA3 LYS 69 HG3 -0.08 -0.05 0.02 -0.04 1.46 1.32 1davA3 LYS 69 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 1davA3 LYS 69 HD3 -0.01 0.06 0.02 -0.04 1.68 1.72 1davA3 LYS 69 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1davA3 LYS 69 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1davA3 ASN 70 H 0.07 0.74 0.37 -0.55 8.53 9.17 1davA3 ASN 70 HA 0.12 -0.03 0.25 -0.75 4.76 4.34 1davA3 ASN 70 HB2 0.05 -0.01 -0.43 -0.04 2.88 2.44 1davA3 ASN 70 HB3 0.04 0.03 -0.11 -0.04 2.79 2.71 1davA3 ASN 70 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1davA3 ASN 70 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1davA3 GLY 71 H 0.05 0.09 0.03 -0.55 8.43 8.04 1davA3 GLY 71 HA2 0.04 0.29 0.72 -0.51 4.01 4.56 1davA3 GLY 71 HA3 0.04 -0.02 0.16 -0.51 4.01 3.67