============================================================================= 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 2.520 0.327 5.788 -99.200 -91.000 TYR 26 0.840 5.772 -1.471 -7.953 -99.200 -91.000 TYR 58 0.840 -2.618 0.197 6.868 -99.200 -91.000 TYR 68 0.840 3.829 -4.797 14.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA1 MET 1 H 0.00 0.00 0.05 -0.55 8.47 7.97 1davA1 MET 1 HA 0.00 -0.04 0.21 -0.75 4.52 3.94 1davA1 MET 1 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1davA1 MET 1 HB3 0.00 0.01 -0.07 -0.04 2.03 1.94 1davA1 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1davA1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1davA1 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1davA1 SER 2 H 0.01 0.20 0.10 -0.55 8.46 8.21 1davA1 SER 2 HA 0.01 0.11 0.52 -0.75 4.49 4.38 1davA1 SER 2 HB2 0.01 -0.06 -0.24 -0.04 3.95 3.61 1davA1 SER 2 HB3 0.01 0.01 -0.10 -0.04 3.93 3.80 1davA1 THR 3 H 0.01 0.32 0.16 -0.55 8.28 8.22 1davA1 THR 3 HA 0.01 0.11 0.69 -0.75 4.39 4.45 1davA1 THR 3 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 1davA1 THR 3 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1davA1 LYS 4 H 0.02 0.15 -0.05 -0.55 8.42 7.99 1davA1 LYS 4 HA 0.03 0.08 0.50 -0.75 4.32 4.18 1davA1 LYS 4 HB2 0.02 -0.06 -0.39 -0.04 1.87 1.40 1davA1 LYS 4 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 1davA1 LYS 4 HG2 0.03 0.00 0.07 -0.04 1.46 1.53 1davA1 LYS 4 HG3 0.02 0.10 0.28 -0.04 1.46 1.82 1davA1 LYS 4 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 1davA1 LYS 4 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 1davA1 LYS 4 HE2 0.02 0.08 0.07 -0.04 2.99 3.12 1davA1 LYS 4 HE3 0.02 -0.01 0.13 -0.04 2.99 3.09 1davA1 LEU 5 H 0.06 0.35 0.17 -0.55 8.37 8.40 1davA1 LEU 5 HA 0.11 0.26 0.47 -0.75 4.35 4.44 1davA1 LEU 5 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 1davA1 LEU 5 HB3 0.04 0.19 -0.29 -0.04 1.64 1.54 1davA1 LEU 5 HG 0.03 -0.06 -0.32 -0.04 1.64 1.24 1davA1 LEU 5 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1davA1 LEU 5 HD23 0.02 -0.04 -0.15 -0.04 0.89 0.68 1davA1 TYR 6 H 0.19 0.21 0.06 -0.55 8.29 8.20 1davA1 TYR 6 HA 0.00 0.16 0.74 -0.75 4.56 4.72 1davA1 TYR 6 HB2 -0.04 0.10 -0.23 -0.04 3.06 2.85 1davA1 TYR 6 HB3 0.16 -0.08 0.06 -0.04 2.98 3.08 1davA1 TYR 6 HD2 0.07 -0.04 -0.00 -0.04 7.15 7.15 1davA1 TYR 6 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 1davA1 GLY 7 H -0.19 0.14 0.06 -0.55 8.43 7.90 1davA1 GLY 7 HA2 -0.16 -0.03 -0.12 -0.51 4.01 3.18 1davA1 GLY 7 HA3 -0.27 0.23 0.55 -0.51 4.01 4.01 1davA1 ASP 8 H -0.02 0.04 -0.24 -0.55 8.40 7.63 1davA1 ASP 8 HA 0.02 -0.07 0.07 -0.75 4.63 3.90 1davA1 ASP 8 HB2 0.02 0.11 -0.09 -0.04 2.71 2.71 1davA1 ASP 8 HB3 0.00 -0.01 -0.19 -0.04 2.70 2.46 1davA1 VAL 9 H -0.00 0.03 0.05 -0.55 8.24 7.77 1davA1 VAL 9 HA -0.04 0.21 0.78 -0.75 4.13 4.33 1davA1 VAL 9 HB -0.01 -0.10 0.20 -0.04 2.12 2.17 1davA1 VAL 9 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 1davA1 VAL 9 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 1davA1 ASN 10 H -0.00 -0.01 0.12 -0.55 8.53 8.09 1davA1 ASN 10 HA 0.01 0.36 0.89 -0.75 4.76 5.26 1davA1 ASN 10 HB2 0.01 0.12 0.16 -0.04 2.88 3.12 1davA1 ASN 10 HB3 0.01 0.07 0.05 -0.04 2.79 2.88 1davA1 ASN 10 HD21 0.00 0.08 0.02 -0.04 7.03 7.10 1davA1 ASN 10 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1davA1 ASP 11 H 0.00 -0.04 -0.51 -0.55 8.40 7.31 1davA1 ASP 11 HA 0.01 -0.06 0.13 -0.75 4.63 3.96 1davA1 ASP 11 HB2 0.01 0.22 0.07 -0.04 2.71 2.97 1davA1 ASP 11 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1davA1 ASP 12 H 0.01 -0.29 -0.19 -0.55 8.40 7.39 1davA1 ASP 12 HA 0.01 0.35 0.85 -0.75 4.63 5.09 1davA1 ASP 12 HB2 0.01 0.12 -0.04 -0.04 2.71 2.76 1davA1 ASP 12 HB3 0.01 -0.24 0.06 -0.04 2.70 2.49 1davA1 GLY 13 H 0.02 -0.24 0.09 -0.55 8.43 7.75 1davA1 GLY 13 HA2 0.04 0.27 0.55 -0.51 4.01 4.36 1davA1 GLY 13 HA3 0.03 0.10 0.30 -0.51 4.01 3.93 1davA1 LYS 14 H 0.03 0.21 0.25 -0.55 8.42 8.36 1davA1 LYS 14 HA 0.10 0.03 0.28 -0.75 4.32 3.97 1davA1 LYS 14 HB2 0.23 0.09 0.09 -0.04 1.87 2.23 1davA1 LYS 14 HB3 0.21 0.18 0.09 -0.04 1.79 2.23 1davA1 LYS 14 HG2 0.00 -0.15 -0.25 -0.04 1.46 1.03 1davA1 LYS 14 HG3 -0.08 0.04 -0.19 -0.04 1.46 1.19 1davA1 LYS 14 HD2 0.03 0.08 -0.13 -0.04 1.69 1.62 1davA1 LYS 14 HD3 0.10 0.22 -0.54 -0.04 1.68 1.41 1davA1 LYS 14 HE2 0.01 -0.27 -0.13 -0.04 2.99 2.57 1davA1 LYS 14 HE3 -0.02 0.07 -0.11 -0.04 2.99 2.89 1davA1 VAL 15 H 0.13 0.48 0.04 -0.55 8.24 8.34 1davA1 VAL 15 HA -0.00 -0.04 0.93 -0.75 4.13 4.26 1davA1 VAL 15 HB -0.03 0.16 0.08 -0.04 2.12 2.30 1davA1 VAL 15 HG13 0.06 0.05 0.19 -0.04 0.97 1.23 1davA1 VAL 15 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.69 1davA1 ASN 16 H -0.01 0.07 0.16 -0.55 8.53 8.20 1davA1 ASN 16 HA -0.02 0.25 0.59 -0.75 4.76 4.82 1davA1 ASN 16 HB2 -0.05 -0.09 0.06 -0.04 2.88 2.75 1davA1 ASN 16 HB3 -0.09 0.15 -0.04 -0.04 2.79 2.77 1davA1 ASN 16 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.78 1davA1 ASN 16 HD22 -0.03 0.08 -0.14 -0.04 7.74 7.61 1davA1 SER 17 H -0.03 0.27 0.09 -0.55 8.46 8.24 1davA1 SER 17 HA -0.01 0.08 0.31 -0.75 4.49 4.12 1davA1 SER 17 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1davA1 SER 17 HB3 -0.02 0.03 0.08 -0.04 3.93 3.97 1davA1 THR 18 H -0.02 -0.03 -0.68 -0.55 8.28 7.00 1davA1 THR 18 HA -0.01 0.18 0.49 -0.75 4.39 4.29 1davA1 THR 18 HB -0.02 -0.09 0.03 -0.04 4.32 4.21 1davA1 THR 18 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.16 1davA1 ASP 19 H -0.01 0.13 0.00 -0.55 8.40 7.97 1davA1 ASP 19 HA -0.00 0.20 0.72 -0.75 4.63 4.79 1davA1 ASP 19 HB2 -0.01 -0.04 0.27 -0.04 2.71 2.88 1davA1 ASP 19 HB3 -0.01 -0.02 0.26 -0.04 2.70 2.88 1davA1 ALA 20 H -0.01 0.38 -0.95 -0.55 8.40 7.28 1davA1 ALA 20 HA -0.00 0.01 0.38 -0.75 4.34 3.98 1davA1 ALA 20 HB3 -0.00 0.07 0.07 -0.04 1.41 1.51 1davA1 VAL 21 H 0.00 0.26 -0.16 -0.55 8.24 7.80 1davA1 VAL 21 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1davA1 VAL 21 HB 0.01 0.06 -0.04 -0.04 2.12 2.11 1davA1 VAL 21 HG13 0.01 0.03 0.06 -0.04 0.97 1.03 1davA1 VAL 21 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1davA1 ALA 22 H 0.01 0.13 -0.36 -0.55 8.40 7.63 1davA1 ALA 22 HA 0.05 0.10 0.46 -0.75 4.34 4.19 1davA1 ALA 22 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1davA1 LEU 23 H 0.01 0.21 -0.25 -0.55 8.37 7.80 1davA1 LEU 23 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 1davA1 LEU 23 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1davA1 LEU 23 HB3 0.01 0.07 0.23 -0.04 1.64 1.91 1davA1 LEU 23 HG -0.00 -0.07 -0.03 -0.04 1.64 1.49 1davA1 LEU 23 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.69 1davA1 LEU 23 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 1davA1 LYS 24 H 0.03 0.71 -0.00 -0.55 8.42 8.61 1davA1 LYS 24 HA 0.04 0.01 0.35 -0.75 4.32 3.96 1davA1 LYS 24 HB2 0.02 -0.03 0.06 -0.04 1.87 1.89 1davA1 LYS 24 HB3 0.02 0.10 0.04 -0.04 1.79 1.91 1davA1 LYS 24 HG2 0.02 0.02 -0.07 -0.04 1.46 1.39 1davA1 LYS 24 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1davA1 LYS 24 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 1davA1 LYS 24 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1davA1 LYS 24 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1davA1 LYS 24 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1davA1 ARG 25 H 0.05 0.29 -0.40 -0.55 8.46 7.85 1davA1 ARG 25 HA 0.03 0.03 0.43 -0.75 4.34 4.07 1davA1 ARG 25 HB2 0.05 0.04 0.21 -0.04 1.90 2.16 1davA1 ARG 25 HB3 0.04 -0.09 0.03 -0.04 1.80 1.75 1davA1 ARG 25 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1davA1 ARG 25 HG3 0.02 -0.01 0.07 -0.04 1.67 1.71 1davA1 ARG 25 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1davA1 ARG 25 HD3 0.03 0.32 0.12 -0.04 3.22 3.64 1davA1 TYR 26 H 0.17 0.38 -0.30 -0.55 8.29 7.99 1davA1 TYR 26 HA 0.00 0.26 0.75 -0.75 4.56 4.82 1davA1 TYR 26 HB2 0.00 0.04 0.04 -0.04 3.06 3.11 1davA1 TYR 26 HB3 0.00 -0.06 0.26 -0.04 2.98 3.15 1davA1 TYR 26 HD2 0.00 -0.01 -0.23 -0.04 7.15 6.88 1davA1 TYR 26 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.67 1davA1 VAL 27 H 0.22 0.71 0.19 -0.55 8.24 8.81 1davA1 VAL 27 HA 0.15 -0.04 0.27 -0.75 4.13 3.76 1davA1 VAL 27 HB 0.07 0.05 0.03 -0.04 2.12 2.22 1davA1 VAL 27 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 1davA1 VAL 27 HG23 0.11 -0.01 -0.06 -0.04 0.95 0.95 1davA1 LEU 28 H 0.04 0.28 -0.66 -0.55 8.37 7.48 1davA1 LEU 28 HA 0.00 -0.02 0.47 -0.75 4.35 4.05 1davA1 LEU 28 HB2 0.01 0.21 0.16 -0.04 1.64 1.98 1davA1 LEU 28 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.51 1davA1 LEU 28 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1davA1 LEU 28 HD13 0.02 -0.06 0.01 -0.04 0.93 0.85 1davA1 LEU 28 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 1davA1 ARG 29 H -0.05 0.43 0.01 -0.55 8.46 8.30 1davA1 ARG 29 HA -0.09 0.11 0.57 -0.75 4.34 4.18 1davA1 ARG 29 HB2 -0.06 -0.08 0.09 -0.04 1.90 1.81 1davA1 ARG 29 HB3 -0.04 0.07 -0.19 -0.04 1.80 1.60 1davA1 ARG 29 HG2 -0.06 -0.19 -0.24 -0.04 1.67 1.14 1davA1 ARG 29 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.49 1davA1 ARG 29 HD2 -0.02 -0.14 -0.13 -0.04 3.22 2.89 1davA1 ARG 29 HD3 -0.02 0.21 0.17 -0.04 3.22 3.54 1davA1 SER 30 H -0.13 0.14 0.08 -0.55 8.46 8.00 1davA1 SER 30 HA -0.38 0.18 0.86 -0.75 4.49 4.39 1davA1 SER 30 HB2 -0.15 -0.02 0.18 -0.04 3.95 3.92 1davA1 SER 30 HB3 -0.14 0.02 0.22 -0.04 3.93 3.99 1davA1 GLY 31 H -0.08 0.28 -0.22 -0.55 8.43 7.85 1davA1 GLY 31 HA2 -0.03 0.16 0.81 -0.51 4.01 4.44 1davA1 GLY 31 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 1davA1 ILE 32 H -0.00 0.07 0.07 -0.55 8.25 7.84 1davA1 ILE 32 HA 0.02 0.06 0.37 -0.75 4.18 3.88 1davA1 ILE 32 HB 0.06 -0.02 0.02 -0.04 1.89 1.91 1davA1 ILE 32 HG12 0.08 0.10 -0.17 -0.04 1.49 1.46 1davA1 ILE 32 HG13 0.12 -0.03 -0.11 -0.04 1.21 1.15 1davA1 ILE 32 HG23 0.03 0.01 0.02 -0.04 0.93 0.95 1davA1 ILE 32 HD13 0.19 -0.00 -0.12 -0.04 0.88 0.90 1davA1 SER 33 H 0.04 0.14 0.13 -0.55 8.46 8.22 1davA1 SER 33 HA 0.05 0.23 1.00 -0.75 4.49 5.02 1davA1 SER 33 HB2 0.02 -0.04 0.13 -0.04 3.95 4.03 1davA1 SER 33 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87 1davA1 ILE 34 H 0.08 0.27 0.17 -0.55 8.25 8.22 1davA1 ILE 34 HA 0.02 0.33 0.84 -0.75 4.18 4.61 1davA1 ILE 34 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 1davA1 ILE 34 HG12 0.20 0.06 -0.14 -0.04 1.49 1.56 1davA1 ILE 34 HG13 0.03 -0.11 -0.35 -0.04 1.21 0.74 1davA1 ILE 34 HG23 0.06 0.02 -0.37 -0.04 0.93 0.60 1davA1 ILE 34 HD13 -0.34 0.01 -0.17 -0.04 0.88 0.34 1davA1 ASN 35 H -0.01 0.33 0.11 -0.55 8.53 8.42 1davA1 ASN 35 HA -0.00 0.09 0.43 -0.75 4.76 4.53 1davA1 ASN 35 HB2 -0.03 0.18 0.14 -0.04 2.88 3.13 1davA1 ASN 35 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 1davA1 ASN 35 HD21 -0.02 0.61 -0.31 -0.04 7.03 7.28 1davA1 ASN 35 HD22 -0.00 -0.18 -0.55 -0.04 7.74 6.97 1davA1 THR 36 H 0.02 0.90 0.12 -0.55 8.28 8.78 1davA1 THR 36 HA -0.03 0.01 0.29 -0.75 4.39 3.92 1davA1 THR 36 HB 0.14 0.02 0.07 -0.04 4.32 4.50 1davA1 THR 36 HG23 0.04 0.02 0.06 -0.04 1.22 1.30 1davA1 ASP 37 H -0.01 -0.01 -0.64 -0.55 8.40 7.19 1davA1 ASP 37 HA -0.01 0.07 0.30 -0.75 4.63 4.23 1davA1 ASP 37 HB2 -0.03 -0.06 0.04 -0.04 2.71 2.63 1davA1 ASP 37 HB3 -0.03 0.05 0.01 -0.04 2.70 2.68 1davA1 ASN 38 H -0.07 0.12 -0.10 -0.55 8.53 7.94 1davA1 ASN 38 HA -0.10 0.32 0.93 -0.75 4.76 5.16 1davA1 ASN 38 HB2 -0.21 -0.01 0.21 -0.04 2.88 2.84 1davA1 ASN 38 HB3 -0.09 0.06 0.05 -0.04 2.79 2.76 1davA1 ASN 38 HD21 -0.14 0.02 0.10 -0.04 7.03 6.97 1davA1 ASN 38 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 1davA1 ALA 39 H -0.08 0.37 -0.56 -0.55 8.40 7.58 1davA1 ALA 39 HA -0.15 0.01 0.61 -0.75 4.34 4.05 1davA1 ALA 39 HB3 -0.12 0.04 -0.05 -0.04 1.41 1.24 1davA1 ASP 40 H -0.07 0.19 0.07 -0.55 8.40 8.05 1davA1 ASP 40 HA -0.04 0.10 0.46 -0.75 4.63 4.39 1davA1 ASP 40 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1davA1 ASP 40 HB3 -0.01 0.20 0.13 -0.04 2.70 2.98 1davA1 LEU 41 H 0.02 0.00 0.12 -0.55 8.37 7.97 1davA1 LEU 41 HA -0.01 0.22 0.63 -0.75 4.35 4.44 1davA1 LEU 41 HB2 0.15 -0.02 -0.02 -0.04 1.64 1.71 1davA1 LEU 41 HB3 0.09 0.02 0.15 -0.04 1.64 1.86 1davA1 LEU 41 HG -0.13 0.27 -0.33 -0.04 1.64 1.41 1davA1 LEU 41 HD13 -0.50 -0.02 -0.50 -0.04 0.93 -0.12 1davA1 LEU 41 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 1davA1 ASN 42 H 0.02 -0.19 0.13 -0.55 8.53 7.95 1davA1 ASN 42 HA 0.03 0.29 0.60 -0.75 4.76 4.93 1davA1 ASN 42 HB2 0.04 -0.14 0.02 -0.04 2.88 2.76 1davA1 ASN 42 HB3 0.04 0.11 0.14 -0.04 2.79 3.04 1davA1 ASN 42 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 1davA1 ASN 42 HD22 0.10 0.03 -0.08 -0.04 7.74 7.75 1davA1 GLU 43 H 0.02 0.09 0.03 -0.55 8.60 8.19 1davA1 GLU 43 HA 0.02 0.06 0.28 -0.75 4.29 3.89 1davA1 GLU 43 HB2 0.02 0.05 -0.38 -0.04 2.09 1.74 1davA1 GLU 43 HB3 0.02 0.07 0.23 -0.04 1.99 2.27 1davA1 GLU 43 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1davA1 GLU 43 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1davA1 ASP 44 H 0.03 -0.30 -0.25 -0.55 8.40 7.33 1davA1 ASP 44 HA 0.04 0.38 0.95 -0.75 4.63 5.24 1davA1 ASP 44 HB2 0.03 -0.13 -0.11 -0.04 2.71 2.46 1davA1 ASP 44 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1davA1 GLY 45 H 0.03 -0.16 -0.02 -0.55 8.43 7.72 1davA1 GLY 45 HA2 0.08 0.09 0.30 -0.51 4.01 3.96 1davA1 GLY 45 HA3 0.14 0.31 0.77 -0.51 4.01 4.73 1davA1 ARG 46 H -0.00 0.05 -0.43 -0.55 8.46 7.53 1davA1 ARG 46 HA -0.09 0.32 0.54 -0.75 4.34 4.35 1davA1 ARG 46 HB2 -0.13 -0.02 -0.09 -0.04 1.90 1.63 1davA1 ARG 46 HB3 -0.10 0.01 -0.03 -0.04 1.80 1.63 1davA1 ARG 46 HG2 -0.29 -0.02 -0.10 -0.04 1.67 1.22 1davA1 ARG 46 HG3 -0.36 0.32 -0.08 -0.04 1.67 1.51 1davA1 ARG 46 HD2 -1.95 0.07 -0.29 -0.04 3.22 1.01 1davA1 ARG 46 HD3 -0.51 -0.03 -0.18 -0.04 3.22 2.45 1davA1 VAL 47 H -0.02 0.28 -0.12 -0.55 8.24 7.83 1davA1 VAL 47 HA 0.03 0.00 0.76 -0.75 4.13 4.16 1davA1 VAL 47 HB 0.02 -0.17 0.05 -0.04 2.12 1.98 1davA1 VAL 47 HG13 0.03 0.06 -0.35 -0.04 0.97 0.68 1davA1 VAL 47 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1davA1 ASN 48 H 0.03 0.12 -0.02 -0.55 8.53 8.10 1davA1 ASN 48 HA 0.03 0.19 0.38 -0.75 4.76 4.60 1davA1 ASN 48 HB2 0.03 0.16 0.07 -0.04 2.88 3.10 1davA1 ASN 48 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 1davA1 ASN 48 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 1davA1 ASN 48 HD22 0.03 0.05 0.09 -0.04 7.74 7.87 1davA1 SER 49 H 0.02 -0.30 -0.09 -0.55 8.46 7.55 1davA1 SER 49 HA 0.01 0.10 0.23 -0.75 4.49 4.07 1davA1 SER 49 HB2 0.02 0.01 -0.44 -0.04 3.95 3.49 1davA1 SER 49 HB3 0.01 0.02 -0.08 -0.04 3.93 3.84 1davA1 THR 50 H 0.02 0.05 0.12 -0.55 8.28 7.93 1davA1 THR 50 HA 0.02 0.24 0.60 -0.75 4.39 4.50 1davA1 THR 50 HB 0.03 -0.09 0.14 -0.04 4.32 4.36 1davA1 THR 50 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 1davA1 ASP 51 H 0.04 -0.17 0.04 -0.55 8.40 7.76 1davA1 ASP 51 HA 0.07 0.26 0.53 -0.75 4.63 4.74 1davA1 ASP 51 HB2 0.07 0.07 0.09 -0.04 2.71 2.90 1davA1 ASP 51 HB3 0.11 0.13 0.07 -0.04 2.70 2.96 1davA1 LEU 52 H 0.03 -0.16 -0.22 -0.55 8.37 7.47 1davA1 LEU 52 HA 0.02 0.06 0.28 -0.75 4.35 3.96 1davA1 LEU 52 HB2 0.01 -0.08 -0.10 -0.04 1.64 1.43 1davA1 LEU 52 HB3 0.01 0.13 -0.04 -0.04 1.64 1.69 1davA1 LEU 52 HG -0.00 -0.07 -0.02 -0.04 1.64 1.51 1davA1 LEU 52 HD13 0.00 0.08 -0.07 -0.04 0.93 0.90 1davA1 LEU 52 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 1davA1 GLY 53 H 0.01 0.28 -0.39 -0.55 8.43 7.79 1davA1 GLY 53 HA2 -0.01 0.04 0.24 -0.51 4.01 3.78 1davA1 GLY 53 HA3 0.01 0.13 0.24 -0.51 4.01 3.88 1davA1 ILE 54 H 0.03 0.25 -0.10 -0.55 8.25 7.89 1davA1 ILE 54 HA 0.03 0.04 0.34 -0.75 4.18 3.84 1davA1 ILE 54 HB 0.05 0.07 0.18 -0.04 1.89 2.15 1davA1 ILE 54 HG12 0.04 -0.09 -0.12 -0.04 1.49 1.28 1davA1 ILE 54 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 1davA1 ILE 54 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 1davA1 ILE 54 HD13 0.03 0.05 0.04 -0.04 0.88 0.96 1davA1 LEU 55 H 0.06 0.77 -0.21 -0.55 8.37 8.45 1davA1 LEU 55 HA -0.08 -0.06 0.43 -0.75 4.35 3.88 1davA1 LEU 55 HB2 0.01 0.08 0.18 -0.04 1.64 1.87 1davA1 LEU 55 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.51 1davA1 LEU 55 HG 0.36 -0.06 0.00 -0.04 1.64 1.90 1davA1 LEU 55 HD13 0.15 -0.03 -0.32 -0.04 0.93 0.69 1davA1 LEU 55 HD23 0.25 -0.02 0.05 -0.04 0.89 1.13 1davA1 LYS 56 H -0.07 1.08 0.17 -0.55 8.42 9.06 1davA1 LYS 56 HA -0.15 -0.09 0.35 -0.75 4.32 3.68 1davA1 LYS 56 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.84 1davA1 LYS 56 HB3 -0.05 -0.17 0.07 -0.04 1.79 1.59 1davA1 LYS 56 HG2 -0.03 0.06 -0.16 -0.04 1.46 1.29 1davA1 LYS 56 HG3 -0.03 0.15 -0.20 -0.04 1.46 1.33 1davA1 LYS 56 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 1davA1 LYS 56 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 1davA1 LYS 56 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 1davA1 LYS 56 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1davA1 ARG 57 H -0.07 0.23 -1.12 -0.55 8.46 6.95 1davA1 ARG 57 HA -0.03 0.10 0.73 -0.75 4.34 4.37 1davA1 ARG 57 HB2 0.00 0.04 0.05 -0.04 1.90 1.95 1davA1 ARG 57 HB3 0.02 -0.04 0.02 -0.04 1.80 1.77 1davA1 ARG 57 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1davA1 ARG 57 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.55 1davA1 ARG 57 HD2 0.00 -0.06 -0.22 -0.04 3.22 2.89 1davA1 ARG 57 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1davA1 TYR 58 H -0.01 0.80 0.35 -0.55 8.29 8.88 1davA1 TYR 58 HA -0.05 0.10 0.78 -0.75 4.56 4.64 1davA1 TYR 58 HB2 -0.09 -0.13 0.10 -0.04 3.06 2.89 1davA1 TYR 58 HB3 -0.09 0.17 0.13 -0.04 2.98 3.15 1davA1 TYR 58 HD2 -0.11 -0.04 -0.46 -0.04 7.15 6.49 1davA1 TYR 58 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 1davA1 ILE 59 H -1.01 1.11 0.31 -0.55 8.25 8.12 1davA1 ILE 59 HA -0.45 -0.03 0.31 -0.75 4.18 3.25 1davA1 ILE 59 HB -0.32 -0.09 -0.05 -0.04 1.89 1.38 1davA1 ILE 59 HG12 -0.27 -0.18 -0.56 -0.04 1.49 0.44 1davA1 ILE 59 HG13 -0.28 0.07 -0.10 -0.04 1.21 0.86 1davA1 ILE 59 HG23 -1.43 -0.09 -0.01 -0.04 0.93 -0.65 1davA1 ILE 59 HD13 -0.12 -0.03 -0.28 -0.04 0.88 0.41 1davA1 LEU 60 H -0.15 0.12 -1.08 -0.55 8.37 6.71 1davA1 LEU 60 HA -0.07 0.01 0.28 -0.75 4.35 3.83 1davA1 LEU 60 HB2 -0.06 0.21 -0.05 -0.04 1.64 1.70 1davA1 LEU 60 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1davA1 LEU 60 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 1davA1 LEU 60 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 1davA1 LEU 60 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 1davA1 LYS 61 H -0.00 0.28 -0.28 -0.55 8.42 7.86 1davA1 LYS 61 HA 0.01 0.11 0.35 -0.75 4.32 4.03 1davA1 LYS 61 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1davA1 LYS 61 HB3 -0.00 0.27 0.03 -0.04 1.79 2.05 1davA1 LYS 61 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 1davA1 LYS 61 HG3 0.00 0.00 -0.10 -0.04 1.46 1.33 1davA1 LYS 61 HD2 -0.01 0.07 -0.62 -0.04 1.69 1.09 1davA1 LYS 61 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 1davA1 LYS 61 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1davA1 LYS 61 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1davA1 GLU 62 H 0.05 0.11 0.20 -0.55 8.60 8.41 1davA1 GLU 62 HA 0.04 0.08 0.32 -0.75 4.29 3.98 1davA1 GLU 62 HB2 0.10 0.07 0.33 -0.04 2.09 2.54 1davA1 GLU 62 HB3 0.09 -0.22 0.09 -0.04 1.99 1.90 1davA1 GLU 62 HG2 0.01 -0.03 0.08 -0.04 2.34 2.37 1davA1 GLU 62 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1davA1 ILE 63 H 0.16 0.16 -0.76 -0.55 8.25 7.26 1davA1 ILE 63 HA 0.41 -0.18 0.14 -0.75 4.18 3.80 1davA1 ILE 63 HB 0.19 -0.11 -0.04 -0.04 1.89 1.89 1davA1 ILE 63 HG12 0.10 0.00 -0.10 -0.04 1.49 1.46 1davA1 ILE 63 HG13 0.11 0.07 -0.29 -0.04 1.21 1.05 1davA1 ILE 63 HG23 0.05 0.06 -0.09 -0.04 0.93 0.91 1davA1 ILE 63 HD13 0.27 -0.04 -0.17 -0.04 0.88 0.89 1davA1 ASP 64 H -0.06 -0.17 0.14 -0.55 8.40 7.76 1davA1 ASP 64 HA 0.02 -0.02 0.33 -0.75 4.63 4.21 1davA1 ASP 64 HB2 0.02 0.23 0.32 -0.04 2.71 3.24 1davA1 ASP 64 HB3 0.01 0.12 -0.18 -0.04 2.70 2.61 1davA1 THR 65 H -0.09 0.06 0.21 -0.55 8.28 7.90 1davA1 THR 65 HA -0.06 0.22 0.89 -0.75 4.39 4.69 1davA1 THR 65 HB -0.02 0.07 -0.11 -0.04 4.32 4.21 1davA1 THR 65 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 1davA1 LEU 66 H -0.19 0.05 0.06 -0.55 8.37 7.73 1davA1 LEU 66 HA -0.37 0.03 0.34 -0.75 4.35 3.60 1davA1 LEU 66 HB2 -1.96 -0.07 -0.11 -0.04 1.64 -0.55 1davA1 LEU 66 HB3 -0.72 0.27 -0.23 -0.04 1.64 0.91 1davA1 LEU 66 HG -0.36 0.03 -0.23 -0.04 1.64 1.03 1davA1 LEU 66 HD13 -1.17 -0.01 -0.10 -0.04 0.93 -0.38 1davA1 LEU 66 HD23 -0.13 0.04 0.03 -0.04 0.89 0.79 1davA1 PRO 67 HA -0.21 0.12 0.46 -0.51 4.44 4.30 1davA1 PRO 67 HB2 -0.13 0.06 0.17 -0.04 2.28 2.34 1davA1 PRO 67 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 1davA1 PRO 67 HG2 -0.02 0.07 0.03 -0.04 2.03 2.07 1davA1 PRO 67 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1davA1 PRO 67 HD2 0.02 0.10 0.08 -0.04 3.68 3.84 1davA1 PRO 67 HD3 -0.02 0.02 0.16 -0.04 3.65 3.77 1davA1 TYR 68 H 0.10 0.73 -0.09 -0.55 8.29 8.48 1davA1 TYR 68 HA -0.05 -0.03 0.24 -0.75 4.56 3.97 1davA1 TYR 68 HB2 -0.01 0.00 -0.04 -0.04 3.06 2.97 1davA1 TYR 68 HB3 -0.06 0.09 0.11 -0.04 2.98 3.08 1davA1 TYR 68 HD2 -0.04 0.19 -0.17 -0.04 7.15 7.10 1davA1 TYR 68 HE2 -0.02 0.00 0.03 -0.04 6.85 6.82 1davA1 LYS 69 H -1.53 -0.03 -0.44 -0.55 8.42 5.86 1davA1 LYS 69 HA -0.47 -0.07 0.30 -0.75 4.32 3.33 1davA1 LYS 69 HB2 -0.21 0.05 -0.09 -0.04 1.87 1.59 1davA1 LYS 69 HB3 -0.09 0.13 0.08 -0.04 1.79 1.88 1davA1 LYS 69 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.29 1davA1 LYS 69 HG3 -0.07 0.05 -0.25 -0.04 1.46 1.14 1davA1 LYS 69 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.45 1davA1 LYS 69 HD3 -0.14 -0.02 -0.01 -0.04 1.68 1.47 1davA1 LYS 69 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1davA1 LYS 69 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 1davA1 ASN 70 H 0.10 0.08 0.05 -0.55 8.53 8.21 1davA1 ASN 70 HA 0.16 0.13 0.61 -0.75 4.76 4.90 1davA1 ASN 70 HB2 0.29 -0.01 0.04 -0.04 2.88 3.16 1davA1 ASN 70 HB3 0.19 -0.00 0.13 -0.04 2.79 3.07 1davA1 ASN 70 HD21 0.07 -0.00 -0.13 -0.04 7.03 6.92 1davA1 ASN 70 HD22 0.04 -0.01 -0.10 -0.04 7.74 7.62 1davA1 GLY 71 H 0.05 0.13 0.09 -0.55 8.43 8.16 1davA1 GLY 71 HA2 0.03 0.03 0.15 -0.51 4.01 3.71 1davA1 GLY 71 HA3 0.02 0.23 0.64 -0.51 4.01 4.39