============================================================================= 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 3.708 1.331 7.132 -99.200 -91.000 TYR 26 0.840 5.782 -1.991 -7.942 -99.200 -91.000 TYR 58 0.840 -2.269 0.269 7.200 -99.200 -91.000 TYR 68 0.840 -0.052 -6.248 11.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA13 MET 1 H 0.00 0.00 0.01 -0.55 8.47 7.93 1davA13 MET 1 HA 0.00 -0.05 0.22 -0.75 4.52 3.94 1davA13 MET 1 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 1davA13 MET 1 HB3 0.00 -0.00 -0.06 -0.04 2.03 1.93 1davA13 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.62 1davA13 MET 1 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1davA13 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1davA13 SER 2 H 0.00 0.33 0.18 -0.55 8.46 8.43 1davA13 SER 2 HA 0.00 0.08 0.41 -0.75 4.49 4.23 1davA13 SER 2 HB2 0.00 -0.05 -0.39 -0.04 3.95 3.48 1davA13 SER 2 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.80 1davA13 THR 3 H 0.00 0.28 0.15 -0.55 8.28 8.17 1davA13 THR 3 HA 0.01 0.12 0.73 -0.75 4.39 4.50 1davA13 THR 3 HB 0.00 0.07 -0.15 -0.04 4.32 4.21 1davA13 THR 3 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 1davA13 LYS 4 H 0.02 0.23 0.02 -0.55 8.42 8.13 1davA13 LYS 4 HA 0.03 0.13 0.73 -0.75 4.32 4.45 1davA13 LYS 4 HB2 0.02 -0.06 -0.22 -0.04 1.87 1.57 1davA13 LYS 4 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1davA13 LYS 4 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1davA13 LYS 4 HG3 0.02 0.12 0.12 -0.04 1.46 1.68 1davA13 LYS 4 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 1davA13 LYS 4 HD3 0.03 0.07 -0.05 -0.04 1.68 1.69 1davA13 LYS 4 HE2 0.01 0.03 -0.00 -0.04 2.99 3.00 1davA13 LYS 4 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1davA13 LEU 5 H 0.05 0.36 0.16 -0.55 8.37 8.39 1davA13 LEU 5 HA 0.12 0.13 0.45 -0.75 4.35 4.29 1davA13 LEU 5 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 1davA13 LEU 5 HB3 0.05 0.27 -0.01 -0.04 1.64 1.90 1davA13 LEU 5 HG 0.02 -0.01 -0.27 -0.04 1.64 1.33 1davA13 LEU 5 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.67 1davA13 LEU 5 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1davA13 TYR 6 H 0.22 0.26 0.12 -0.55 8.29 8.34 1davA13 TYR 6 HA 0.01 0.13 0.79 -0.75 4.56 4.74 1davA13 TYR 6 HB2 -0.02 -0.01 -0.20 -0.04 3.06 2.80 1davA13 TYR 6 HB3 0.13 -0.08 0.14 -0.04 2.98 3.13 1davA13 TYR 6 HD2 -0.04 0.01 -0.21 -0.04 7.15 6.86 1davA13 TYR 6 HE2 -0.05 0.05 -0.02 -0.04 6.85 6.79 1davA13 GLY 7 H -0.08 0.13 0.13 -0.55 8.43 8.06 1davA13 GLY 7 HA2 0.02 -0.03 -0.04 -0.51 4.01 3.45 1davA13 GLY 7 HA3 0.17 0.30 0.70 -0.51 4.01 4.68 1davA13 ASP 8 H 0.03 0.11 -0.08 -0.55 8.40 7.91 1davA13 ASP 8 HA 0.04 -0.04 0.38 -0.75 4.63 4.27 1davA13 ASP 8 HB2 0.03 0.15 -0.12 -0.04 2.71 2.73 1davA13 ASP 8 HB3 0.01 0.00 -0.17 -0.04 2.70 2.51 1davA13 VAL 9 H 0.01 0.01 0.02 -0.55 8.24 7.72 1davA13 VAL 9 HA -0.02 0.20 0.74 -0.75 4.13 4.30 1davA13 VAL 9 HB -0.01 -0.12 0.17 -0.04 2.12 2.13 1davA13 VAL 9 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1davA13 VAL 9 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.83 1davA13 ASN 10 H 0.00 0.00 0.08 -0.55 8.53 8.07 1davA13 ASN 10 HA 0.01 0.34 0.84 -0.75 4.76 5.20 1davA13 ASN 10 HB2 0.01 0.12 0.15 -0.04 2.88 3.12 1davA13 ASN 10 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 1davA13 ASN 10 HD21 0.00 0.08 0.02 -0.04 7.03 7.09 1davA13 ASN 10 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1davA13 ASP 11 H 0.01 -0.04 -0.61 -0.55 8.40 7.21 1davA13 ASP 11 HA 0.01 -0.06 0.12 -0.75 4.63 3.95 1davA13 ASP 11 HB2 0.01 -0.02 -0.29 -0.04 2.71 2.37 1davA13 ASP 11 HB3 0.01 0.19 0.12 -0.04 2.70 2.98 1davA13 ASP 12 H 0.01 -0.30 -0.21 -0.55 8.40 7.36 1davA13 ASP 12 HA 0.01 0.36 0.88 -0.75 4.63 5.12 1davA13 ASP 12 HB2 0.00 0.13 -0.04 -0.04 2.71 2.76 1davA13 ASP 12 HB3 0.01 -0.26 0.03 -0.04 2.70 2.44 1davA13 GLY 13 H 0.02 -0.25 0.07 -0.55 8.43 7.72 1davA13 GLY 13 HA2 0.03 0.27 0.59 -0.51 4.01 4.39 1davA13 GLY 13 HA3 0.02 0.10 0.30 -0.51 4.01 3.91 1davA13 LYS 14 H 0.02 0.19 0.22 -0.55 8.42 8.29 1davA13 LYS 14 HA 0.08 0.05 0.24 -0.75 4.32 3.93 1davA13 LYS 14 HB2 0.15 0.20 0.11 -0.04 1.87 2.29 1davA13 LYS 14 HB3 0.13 0.21 0.04 -0.04 1.79 2.14 1davA13 LYS 14 HG2 -0.03 -0.15 -0.26 -0.04 1.46 0.98 1davA13 LYS 14 HG3 -0.12 0.05 -0.21 -0.04 1.46 1.13 1davA13 LYS 14 HD2 -0.06 0.08 -0.10 -0.04 1.69 1.56 1davA13 LYS 14 HD3 0.05 0.12 -0.31 -0.04 1.68 1.50 1davA13 LYS 14 HE2 -0.00 -0.25 -0.12 -0.04 2.99 2.58 1davA13 LYS 14 HE3 -0.04 0.06 -0.11 -0.04 2.99 2.86 1davA13 VAL 15 H 0.08 0.65 0.17 -0.55 8.24 8.58 1davA13 VAL 15 HA -0.01 -0.13 0.66 -0.75 4.13 3.90 1davA13 VAL 15 HB 0.01 0.16 0.11 -0.04 2.12 2.37 1davA13 VAL 15 HG13 0.06 -0.00 0.13 -0.04 0.97 1.12 1davA13 VAL 15 HG23 -0.05 -0.04 -0.16 -0.04 0.95 0.66 1davA13 ASN 16 H -0.02 0.10 0.28 -0.55 8.53 8.34 1davA13 ASN 16 HA -0.04 0.21 0.59 -0.75 4.76 4.77 1davA13 ASN 16 HB2 -0.06 -0.08 0.11 -0.04 2.88 2.81 1davA13 ASN 16 HB3 -0.09 0.19 -0.20 -0.04 2.79 2.65 1davA13 ASN 16 HD21 -0.06 0.11 -0.12 -0.04 7.03 6.93 1davA13 ASN 16 HD22 -0.04 0.06 -0.07 -0.04 7.74 7.66 1davA13 SER 17 H -0.04 0.28 0.11 -0.55 8.46 8.26 1davA13 SER 17 HA -0.02 0.07 0.32 -0.75 4.49 4.11 1davA13 SER 17 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 1davA13 SER 17 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 1davA13 THR 18 H -0.03 0.00 -0.66 -0.55 8.28 7.05 1davA13 THR 18 HA -0.01 0.17 0.49 -0.75 4.39 4.29 1davA13 THR 18 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1davA13 THR 18 HG23 -0.01 0.02 0.01 -0.04 1.22 1.21 1davA13 ASP 19 H -0.02 0.46 -0.03 -0.55 8.40 8.27 1davA13 ASP 19 HA -0.01 0.21 0.82 -0.75 4.63 4.91 1davA13 ASP 19 HB2 -0.02 0.01 0.17 -0.04 2.71 2.84 1davA13 ASP 19 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.83 1davA13 ALA 20 H -0.01 0.41 -0.69 -0.55 8.40 7.56 1davA13 ALA 20 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1davA13 ALA 20 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1davA13 VAL 21 H 0.00 0.23 -0.24 -0.55 8.24 7.69 1davA13 VAL 21 HA 0.01 0.10 0.36 -0.75 4.13 3.85 1davA13 VAL 21 HB 0.01 -0.06 0.10 -0.04 2.12 2.13 1davA13 VAL 21 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1davA13 VAL 21 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1davA13 ALA 22 H 0.01 0.13 -0.20 -0.55 8.40 7.79 1davA13 ALA 22 HA 0.04 0.09 0.38 -0.75 4.34 4.09 1davA13 ALA 22 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1davA13 LEU 23 H 0.02 0.11 -0.82 -0.55 8.37 7.12 1davA13 LEU 23 HA 0.04 0.03 0.50 -0.75 4.35 4.17 1davA13 LEU 23 HB2 -0.02 0.07 0.08 -0.04 1.64 1.72 1davA13 LEU 23 HB3 0.01 0.09 0.26 -0.04 1.64 1.96 1davA13 LEU 23 HG -0.04 -0.13 -0.04 -0.04 1.64 1.40 1davA13 LEU 23 HD13 0.01 0.04 -0.05 -0.04 0.93 0.90 1davA13 LEU 23 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1davA13 LYS 24 H 0.03 0.96 0.20 -0.55 8.42 9.06 1davA13 LYS 24 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 1davA13 LYS 24 HB2 0.02 0.00 0.13 -0.04 1.87 1.99 1davA13 LYS 24 HB3 0.02 0.07 0.09 -0.04 1.79 1.94 1davA13 LYS 24 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1davA13 LYS 24 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1davA13 LYS 24 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 1davA13 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1davA13 LYS 24 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1davA13 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1davA13 ARG 25 H 0.05 0.28 -0.51 -0.55 8.46 7.73 1davA13 ARG 25 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1davA13 ARG 25 HB2 0.06 0.08 0.07 -0.04 1.90 2.07 1davA13 ARG 25 HB3 0.04 -0.10 -0.01 -0.04 1.80 1.69 1davA13 ARG 25 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1davA13 ARG 25 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 1davA13 ARG 25 HD2 0.03 0.16 -0.03 -0.04 3.22 3.34 1davA13 ARG 25 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 1davA13 TYR 26 H 0.18 0.26 -0.10 -0.55 8.29 8.08 1davA13 TYR 26 HA 0.01 0.14 0.57 -0.75 4.56 4.52 1davA13 TYR 26 HB2 0.01 0.11 0.27 -0.04 3.06 3.40 1davA13 TYR 26 HB3 0.01 -0.06 0.24 -0.04 2.98 3.13 1davA13 TYR 26 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.98 1davA13 TYR 26 HE2 0.01 0.05 0.00 -0.04 6.85 6.87 1davA13 VAL 27 H 0.18 0.51 -0.03 -0.55 8.24 8.36 1davA13 VAL 27 HA 0.09 -0.01 0.33 -0.75 4.13 3.78 1davA13 VAL 27 HB 0.05 0.05 0.06 -0.04 2.12 2.25 1davA13 VAL 27 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.96 1davA13 VAL 27 HG23 0.11 -0.04 -0.07 -0.04 0.95 0.91 1davA13 LEU 28 H 0.03 0.45 -0.18 -0.55 8.37 8.12 1davA13 LEU 28 HA 0.00 -0.05 0.42 -0.75 4.35 3.97 1davA13 LEU 28 HB2 0.02 0.27 0.27 -0.04 1.64 2.15 1davA13 LEU 28 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1davA13 LEU 28 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 1davA13 LEU 28 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1davA13 LEU 28 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1davA13 ARG 29 H -0.02 0.95 0.08 -0.55 8.46 8.91 1davA13 ARG 29 HA -0.07 0.15 0.60 -0.75 4.34 4.26 1davA13 ARG 29 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.85 1davA13 ARG 29 HB3 -0.02 0.02 -0.23 -0.04 1.80 1.53 1davA13 ARG 29 HG2 -0.03 -0.14 -0.44 -0.04 1.67 1.01 1davA13 ARG 29 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1davA13 ARG 29 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1davA13 ARG 29 HD3 -0.00 -0.10 0.00 -0.04 3.22 3.08 1davA13 SER 30 H -0.09 0.14 0.06 -0.55 8.46 8.02 1davA13 SER 30 HA -0.20 0.20 1.01 -0.75 4.49 4.74 1davA13 SER 30 HB2 -0.14 0.00 0.12 -0.04 3.95 3.89 1davA13 SER 30 HB3 -0.26 0.05 0.02 -0.04 3.93 3.70 1davA13 GLY 31 H -0.03 0.11 -0.15 -0.55 8.43 7.82 1davA13 GLY 31 HA2 -0.01 0.20 0.88 -0.51 4.01 4.56 1davA13 GLY 31 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.71 1davA13 ILE 32 H 0.03 -0.01 0.05 -0.55 8.25 7.77 1davA13 ILE 32 HA 0.03 0.09 0.36 -0.75 4.18 3.90 1davA13 ILE 32 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 1davA13 ILE 32 HG12 0.09 0.01 -0.00 -0.04 1.49 1.55 1davA13 ILE 32 HG13 0.13 -0.02 -0.16 -0.04 1.21 1.12 1davA13 ILE 32 HG23 0.03 -0.01 0.03 -0.04 0.93 0.95 1davA13 ILE 32 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.83 1davA13 SER 33 H 0.04 0.16 0.15 -0.55 8.46 8.27 1davA13 SER 33 HA 0.07 0.23 0.95 -0.75 4.49 4.98 1davA13 SER 33 HB2 0.03 0.08 -0.09 -0.04 3.95 3.93 1davA13 SER 33 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 1davA13 ILE 34 H 0.08 0.29 0.18 -0.55 8.25 8.25 1davA13 ILE 34 HA 0.02 0.31 0.83 -0.75 4.18 4.59 1davA13 ILE 34 HB -0.03 -0.06 0.09 -0.04 1.89 1.85 1davA13 ILE 34 HG12 0.07 0.06 -0.14 -0.04 1.49 1.44 1davA13 ILE 34 HG13 0.02 -0.08 -0.16 -0.04 1.21 0.95 1davA13 ILE 34 HG23 0.03 0.00 -0.36 -0.04 0.93 0.56 1davA13 ILE 34 HD13 -0.35 -0.00 -0.23 -0.04 0.88 0.26 1davA13 ASN 35 H 0.00 0.35 0.17 -0.55 8.53 8.51 1davA13 ASN 35 HA 0.01 0.08 0.47 -0.75 4.76 4.57 1davA13 ASN 35 HB2 -0.00 0.17 0.26 -0.04 2.88 3.27 1davA13 ASN 35 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.82 1davA13 ASN 35 HD21 0.00 0.04 -0.12 -0.04 7.03 6.91 1davA13 ASN 35 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1davA13 THR 36 H 0.03 0.80 0.26 -0.55 8.28 8.82 1davA13 THR 36 HA -0.02 0.06 0.38 -0.75 4.39 4.06 1davA13 THR 36 HB 0.09 -0.02 0.05 -0.04 4.32 4.41 1davA13 THR 36 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 1davA13 ASP 37 H 0.01 -0.01 -0.53 -0.55 8.40 7.32 1davA13 ASP 37 HA 0.00 0.08 0.30 -0.75 4.63 4.26 1davA13 ASP 37 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.64 1davA13 ASP 37 HB3 -0.03 0.06 0.01 -0.04 2.70 2.71 1davA13 ASN 38 H -0.04 0.08 -0.10 -0.55 8.53 7.93 1davA13 ASN 38 HA -0.04 0.33 0.87 -0.75 4.76 5.16 1davA13 ASN 38 HB2 -0.29 -0.02 0.25 -0.04 2.88 2.78 1davA13 ASN 38 HB3 -0.15 0.07 0.06 -0.04 2.79 2.74 1davA13 ASN 38 HD21 -0.23 -0.11 0.14 -0.04 7.03 6.78 1davA13 ASN 38 HD22 -0.09 0.01 0.02 -0.04 7.74 7.64 1davA13 ALA 39 H 0.00 0.37 -0.66 -0.55 8.40 7.57 1davA13 ALA 39 HA 0.04 -0.10 0.54 -0.75 4.34 4.07 1davA13 ALA 39 HB3 -0.03 0.02 0.18 -0.04 1.41 1.54 1davA13 ASP 40 H 0.02 0.31 0.00 -0.55 8.40 8.19 1davA13 ASP 40 HA 0.08 0.27 0.68 -0.75 4.63 4.91 1davA13 ASP 40 HB2 0.02 -0.06 -0.31 -0.04 2.71 2.32 1davA13 ASP 40 HB3 0.04 -0.04 -0.21 -0.04 2.70 2.45 1davA13 LEU 41 H 0.07 -0.06 0.14 -0.55 8.37 7.98 1davA13 LEU 41 HA 0.08 0.37 0.86 -0.75 4.35 4.90 1davA13 LEU 41 HB2 0.08 -0.13 -0.03 -0.04 1.64 1.52 1davA13 LEU 41 HB3 0.09 -0.01 0.00 -0.04 1.64 1.68 1davA13 LEU 41 HG 0.21 0.28 0.04 -0.04 1.64 2.12 1davA13 LEU 41 HD13 0.21 0.07 -0.25 -0.04 0.93 0.91 1davA13 LEU 41 HD23 0.15 0.01 -0.12 -0.04 0.89 0.90 1davA13 ASN 42 H 0.05 -0.15 0.06 -0.55 8.53 7.94 1davA13 ASN 42 HA 0.03 0.28 0.32 -0.75 4.76 4.63 1davA13 ASN 42 HB2 0.03 -0.12 -0.13 -0.04 2.88 2.62 1davA13 ASN 42 HB3 0.02 0.15 0.02 -0.04 2.79 2.93 1davA13 ASN 42 HD21 0.01 0.24 -0.09 -0.04 7.03 7.15 1davA13 ASN 42 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.57 1davA13 GLU 43 H 0.04 -0.15 -0.63 -0.55 8.60 7.32 1davA13 GLU 43 HA 0.04 0.07 0.08 -0.75 4.29 3.73 1davA13 GLU 43 HB2 0.03 0.10 -0.52 -0.04 2.09 1.67 1davA13 GLU 43 HB3 0.03 0.05 0.35 -0.04 1.99 2.37 1davA13 GLU 43 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.28 1davA13 GLU 43 HG3 0.03 0.04 -0.07 -0.04 2.34 2.30 1davA13 ASP 44 H 0.05 -0.29 -0.08 -0.55 8.40 7.53 1davA13 ASP 44 HA 0.06 0.40 0.91 -0.75 4.63 5.24 1davA13 ASP 44 HB2 0.06 -0.16 -0.19 -0.04 2.71 2.38 1davA13 ASP 44 HB3 0.05 0.14 -0.04 -0.04 2.70 2.81 1davA13 GLY 45 H 0.05 -0.19 -0.08 -0.55 8.43 7.66 1davA13 GLY 45 HA2 0.13 0.18 0.30 -0.51 4.01 4.11 1davA13 GLY 45 HA3 0.15 0.20 0.47 -0.51 4.01 4.31 1davA13 ARG 46 H -0.05 0.08 -0.14 -0.55 8.46 7.79 1davA13 ARG 46 HA -0.03 0.13 0.35 -0.75 4.34 4.04 1davA13 ARG 46 HB2 -0.09 0.00 -0.16 -0.04 1.90 1.61 1davA13 ARG 46 HB3 -0.12 0.14 -0.05 -0.04 1.80 1.72 1davA13 ARG 46 HG2 -0.59 0.14 -0.52 -0.04 1.67 0.66 1davA13 ARG 46 HG3 -0.33 -0.11 -0.16 -0.04 1.67 1.03 1davA13 ARG 46 HD2 -0.18 -0.00 -0.08 -0.04 3.22 2.91 1davA13 ARG 46 HD3 -0.18 -0.03 -0.15 -0.04 3.22 2.82 1davA13 VAL 47 H -0.06 0.33 -0.01 -0.55 8.24 7.94 1davA13 VAL 47 HA -0.00 -0.05 0.78 -0.75 4.13 4.11 1davA13 VAL 47 HB -0.01 -0.00 -0.11 -0.04 2.12 1.96 1davA13 VAL 47 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1davA13 VAL 47 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 1davA13 ASN 48 H 0.01 -0.13 0.13 -0.55 8.53 7.99 1davA13 ASN 48 HA 0.03 0.35 0.81 -0.75 4.76 5.19 1davA13 ASN 48 HB2 0.02 -0.15 0.11 -0.04 2.88 2.82 1davA13 ASN 48 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 1davA13 ASN 48 HD21 0.05 -0.29 -0.31 -0.04 7.03 6.44 1davA13 ASN 48 HD22 0.07 0.22 -0.13 -0.04 7.74 7.87 1davA13 SER 49 H 0.00 -0.43 0.23 -0.55 8.46 7.72 1davA13 SER 49 HA -0.00 0.12 0.31 -0.75 4.49 4.17 1davA13 SER 49 HB2 0.00 0.03 -0.44 -0.04 3.95 3.50 1davA13 SER 49 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 1davA13 THR 50 H -0.00 0.05 0.21 -0.55 8.28 7.99 1davA13 THR 50 HA -0.02 0.32 0.85 -0.75 4.39 4.78 1davA13 THR 50 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 1davA13 THR 50 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 1davA13 ASP 51 H -0.00 -0.31 0.13 -0.55 8.40 7.67 1davA13 ASP 51 HA -0.01 0.30 0.74 -0.75 4.63 4.90 1davA13 ASP 51 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 1davA13 ASP 51 HB3 0.01 -0.21 0.22 -0.04 2.70 2.67 1davA13 LEU 52 H -0.01 -0.12 0.00 -0.55 8.37 7.70 1davA13 LEU 52 HA -0.01 0.16 0.36 -0.75 4.35 4.10 1davA13 LEU 52 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1davA13 LEU 52 HB3 -0.01 -0.12 -0.03 -0.04 1.64 1.44 1davA13 LEU 52 HG -0.02 0.09 -0.12 -0.04 1.64 1.55 1davA13 LEU 52 HD13 -0.02 -0.08 -0.15 -0.04 0.93 0.64 1davA13 LEU 52 HD23 -0.03 0.01 -0.38 -0.04 0.89 0.45 1davA13 GLY 53 H -0.02 0.05 -0.69 -0.55 8.43 7.22 1davA13 GLY 53 HA2 -0.03 0.09 0.25 -0.51 4.01 3.80 1davA13 GLY 53 HA3 -0.04 0.14 0.15 -0.51 4.01 3.75 1davA13 ILE 54 H -0.03 0.27 -0.29 -0.55 8.25 7.66 1davA13 ILE 54 HA -0.02 0.12 0.50 -0.75 4.18 4.02 1davA13 ILE 54 HB -0.05 0.05 0.21 -0.04 1.89 2.05 1davA13 ILE 54 HG12 -0.24 0.01 0.03 -0.04 1.49 1.25 1davA13 ILE 54 HG13 -0.48 -0.04 0.06 -0.04 1.21 0.71 1davA13 ILE 54 HG23 0.16 -0.01 -0.09 -0.04 0.93 0.94 1davA13 ILE 54 HD13 -0.50 0.02 0.06 -0.04 0.88 0.42 1davA13 LEU 55 H 0.01 0.33 -0.15 -0.55 8.37 8.02 1davA13 LEU 55 HA -0.10 0.08 0.49 -0.75 4.35 4.07 1davA13 LEU 55 HB2 -0.03 -0.10 0.26 -0.04 1.64 1.72 1davA13 LEU 55 HB3 -0.12 0.08 0.09 -0.04 1.64 1.65 1davA13 LEU 55 HG 0.05 -0.06 -0.02 -0.04 1.64 1.57 1davA13 LEU 55 HD13 0.16 0.04 0.09 -0.04 0.93 1.18 1davA13 LEU 55 HD23 0.16 0.05 -0.06 -0.04 0.89 1.00 1davA13 LYS 56 H -0.08 0.91 0.14 -0.55 8.42 8.84 1davA13 LYS 56 HA -0.15 -0.02 0.30 -0.75 4.32 3.70 1davA13 LYS 56 HB2 -0.06 0.00 0.10 -0.04 1.87 1.87 1davA13 LYS 56 HB3 -0.07 -0.15 0.09 -0.04 1.79 1.62 1davA13 LYS 56 HG2 -0.04 -0.14 -0.16 -0.04 1.46 1.07 1davA13 LYS 56 HG3 -0.05 0.24 -0.05 -0.04 1.46 1.57 1davA13 LYS 56 HD2 -0.04 0.02 -0.16 -0.04 1.69 1.47 1davA13 LYS 56 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1davA13 LYS 56 HE2 -0.03 0.19 -0.03 -0.04 2.99 3.08 1davA13 LYS 56 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.86 1davA13 ARG 57 H -0.07 -0.02 -1.52 -0.55 8.46 6.30 1davA13 ARG 57 HA -0.02 0.13 0.72 -0.75 4.34 4.41 1davA13 ARG 57 HB2 0.02 -0.01 0.31 -0.04 1.90 2.18 1davA13 ARG 57 HB3 0.07 -0.02 0.02 -0.04 1.80 1.84 1davA13 ARG 57 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1davA13 ARG 57 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.67 1davA13 ARG 57 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1davA13 ARG 57 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1davA13 TYR 58 H 0.08 0.68 0.23 -0.55 8.29 8.73 1davA13 TYR 58 HA 0.01 0.12 0.59 -0.75 4.56 4.53 1davA13 TYR 58 HB2 -0.01 0.23 -0.11 -0.04 3.06 3.13 1davA13 TYR 58 HB3 0.05 0.06 0.15 -0.04 2.98 3.20 1davA13 TYR 58 HD2 -0.03 0.05 -0.43 -0.04 7.15 6.70 1davA13 TYR 58 HE2 -0.07 -0.10 -0.04 -0.04 6.85 6.60 1davA13 ILE 59 H -0.76 1.04 0.12 -0.55 8.25 8.10 1davA13 ILE 59 HA -0.36 -0.00 0.39 -0.75 4.18 3.45 1davA13 ILE 59 HB -0.33 -0.08 -0.07 -0.04 1.89 1.37 1davA13 ILE 59 HG12 -0.30 -0.20 -0.79 -0.04 1.49 0.16 1davA13 ILE 59 HG13 -0.25 0.05 -0.25 -0.04 1.21 0.72 1davA13 ILE 59 HG23 -1.61 -0.11 -0.02 -0.04 0.93 -0.85 1davA13 ILE 59 HD13 -0.13 -0.04 -0.25 -0.04 0.88 0.41 1davA13 LEU 60 H -0.15 0.17 -0.85 -0.55 8.37 7.00 1davA13 LEU 60 HA -0.07 -0.01 0.25 -0.75 4.35 3.77 1davA13 LEU 60 HB2 -0.05 0.24 0.04 -0.04 1.64 1.84 1davA13 LEU 60 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1davA13 LEU 60 HG -0.02 -0.05 0.06 -0.04 1.64 1.59 1davA13 LEU 60 HD13 -0.04 0.02 0.10 -0.04 0.93 0.98 1davA13 LEU 60 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 1davA13 LYS 61 H -0.02 0.01 -0.70 -0.55 8.42 7.16 1davA13 LYS 61 HA -0.00 0.09 0.35 -0.75 4.32 4.00 1davA13 LYS 61 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1davA13 LYS 61 HB3 -0.01 0.26 0.23 -0.04 1.79 2.23 1davA13 LYS 61 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 1davA13 LYS 61 HG3 0.00 -0.14 -0.38 -0.04 1.46 0.90 1davA13 LYS 61 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1davA13 LYS 61 HD3 0.02 0.04 -0.46 -0.04 1.68 1.23 1davA13 LYS 61 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1davA13 LYS 61 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1davA13 GLU 62 H 0.03 0.06 0.02 -0.55 8.60 8.17 1davA13 GLU 62 HA 0.05 0.13 0.56 -0.75 4.29 4.27 1davA13 GLU 62 HB2 0.06 -0.01 0.20 -0.04 2.09 2.30 1davA13 GLU 62 HB3 0.09 -0.04 0.26 -0.04 1.99 2.26 1davA13 GLU 62 HG2 0.03 0.02 0.11 -0.04 2.34 2.45 1davA13 GLU 62 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1davA13 ILE 63 H 0.07 0.04 -1.09 -0.55 8.25 6.73 1davA13 ILE 63 HA 0.41 -0.08 0.12 -0.75 4.18 3.88 1davA13 ILE 63 HB 0.16 -0.07 -0.03 -0.04 1.89 1.91 1davA13 ILE 63 HG12 0.06 0.02 -0.06 -0.04 1.49 1.46 1davA13 ILE 63 HG13 0.07 0.05 -0.07 -0.04 1.21 1.21 1davA13 ILE 63 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1davA13 ILE 63 HD13 0.09 0.01 -0.40 -0.04 0.88 0.53 1davA13 ASP 64 H 0.26 0.07 -0.01 -0.55 8.40 8.18 1davA13 ASP 64 HA 0.06 -0.02 0.30 -0.75 4.63 4.21 1davA13 ASP 64 HB2 0.06 -0.04 -0.36 -0.04 2.71 2.33 1davA13 ASP 64 HB3 0.03 0.18 0.30 -0.04 2.70 3.17 1davA13 THR 65 H 0.06 0.77 -0.58 -0.55 8.28 7.98 1davA13 THR 65 HA -0.10 0.07 0.53 -0.75 4.39 4.13 1davA13 THR 65 HB 0.06 -0.05 0.23 -0.04 4.32 4.51 1davA13 THR 65 HG23 -0.04 -0.04 0.10 -0.04 1.22 1.21 1davA13 LEU 66 H -0.37 0.60 -0.61 -0.55 8.37 7.43 1davA13 LEU 66 HA -0.43 0.15 0.91 -0.75 4.35 4.22 1davA13 LEU 66 HB2 -2.50 -0.10 -0.21 -0.04 1.64 -1.21 1davA13 LEU 66 HB3 -1.49 0.04 0.08 -0.04 1.64 0.23 1davA13 LEU 66 HG -0.37 -0.04 -0.07 -0.04 1.64 1.12 1davA13 LEU 66 HD13 -0.87 -0.01 -0.04 -0.04 0.93 -0.03 1davA13 LEU 66 HD23 -0.18 0.00 -0.15 -0.04 0.89 0.52 1davA13 PRO 67 HA -0.13 0.16 0.51 -0.51 4.44 4.47 1davA13 PRO 67 HB2 -0.24 0.00 -0.05 -0.04 2.28 1.95 1davA13 PRO 67 HB3 -0.17 0.05 0.05 -0.04 2.02 1.90 1davA13 PRO 67 HG2 -0.67 -0.01 0.02 -0.04 2.03 1.33 1davA13 PRO 67 HG3 -0.30 0.06 -0.01 -0.04 2.03 1.74 1davA13 PRO 67 HD2 -0.86 0.05 0.12 -0.04 3.68 2.94 1davA13 PRO 67 HD3 -0.35 0.15 -0.65 -0.04 3.65 2.76 1davA13 TYR 68 H -0.70 0.07 -0.10 -0.55 8.29 7.00 1davA13 TYR 68 HA -0.03 0.00 0.32 -0.75 4.56 4.10 1davA13 TYR 68 HB2 -0.09 0.01 -0.00 -0.04 3.06 2.93 1davA13 TYR 68 HB3 -0.03 -0.11 0.02 -0.04 2.98 2.82 1davA13 TYR 68 HD2 -0.05 -0.01 0.04 -0.04 7.15 7.09 1davA13 TYR 68 HE2 -0.01 0.05 0.04 -0.04 6.85 6.90 1davA13 LYS 69 H 0.11 0.08 0.03 -0.55 8.42 8.07 1davA13 LYS 69 HA 0.09 -0.01 0.46 -0.75 4.32 4.10 1davA13 LYS 69 HB2 0.10 0.22 -0.06 -0.04 1.87 2.09 1davA13 LYS 69 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1davA13 LYS 69 HG2 0.06 0.01 -0.01 -0.04 1.46 1.48 1davA13 LYS 69 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 1davA13 LYS 69 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1davA13 LYS 69 HD3 0.03 -0.03 0.12 -0.04 1.68 1.77 1davA13 LYS 69 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 1davA13 LYS 69 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1davA13 ASN 70 H 0.06 -0.05 -0.05 -0.55 8.53 7.94 1davA13 ASN 70 HA 0.04 0.18 0.36 -0.75 4.76 4.58 1davA13 ASN 70 HB2 0.03 0.03 -0.01 -0.04 2.88 2.88 1davA13 ASN 70 HB3 0.03 0.23 0.16 -0.04 2.79 3.17 1davA13 ASN 70 HD21 0.06 -0.07 -0.04 -0.04 7.03 6.93 1davA13 ASN 70 HD22 0.03 0.44 -0.18 -0.04 7.74 7.99 1davA13 GLY 71 H 0.04 0.03 0.01 -0.55 8.43 7.97 1davA13 GLY 71 HA2 -0.02 0.02 0.16 -0.51 4.01 3.66 1davA13 GLY 71 HA3 0.00 0.23 0.55 -0.51 4.01 4.28