============================================================================= 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 5.142 3.205 5.987 -99.200 -91.000 TYR 26 0.840 6.314 -1.273 -7.503 -99.200 -91.000 TYR 58 0.840 -2.247 0.820 7.040 -99.200 -91.000 TYR 68 0.840 5.278 -4.418 11.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA16 MET 1 H 0.01 0.00 0.06 -0.55 8.47 7.99 1davA16 MET 1 HA 0.00 -0.03 0.20 -0.75 4.52 3.94 1davA16 MET 1 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 1davA16 MET 1 HB3 0.01 0.02 -0.09 -0.04 2.03 1.92 1davA16 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.63 1davA16 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1davA16 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1davA16 SER 2 H 0.01 0.03 -0.06 -0.55 8.46 7.90 1davA16 SER 2 HA 0.01 0.09 0.49 -0.75 4.49 4.33 1davA16 SER 2 HB2 0.01 -0.07 -0.18 -0.04 3.95 3.66 1davA16 SER 2 HB3 0.01 0.00 0.03 -0.04 3.93 3.94 1davA16 THR 3 H 0.02 0.30 0.18 -0.55 8.28 8.23 1davA16 THR 3 HA 0.02 0.20 0.64 -0.75 4.39 4.50 1davA16 THR 3 HB 0.02 0.04 -0.22 -0.04 4.32 4.12 1davA16 THR 3 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 1davA16 LYS 4 H 0.04 0.20 -0.01 -0.55 8.42 8.10 1davA16 LYS 4 HA 0.06 0.23 0.90 -0.75 4.32 4.76 1davA16 LYS 4 HB2 0.04 -0.00 -0.08 -0.04 1.87 1.79 1davA16 LYS 4 HB3 0.05 -0.03 0.10 -0.04 1.79 1.87 1davA16 LYS 4 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1davA16 LYS 4 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 1davA16 LYS 4 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1davA16 LYS 4 HD3 0.01 0.14 0.13 -0.04 1.68 1.93 1davA16 LYS 4 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 1davA16 LYS 4 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 1davA16 LEU 5 H 0.05 0.15 -0.14 -0.55 8.37 7.88 1davA16 LEU 5 HA 0.10 0.16 0.64 -0.75 4.35 4.51 1davA16 LEU 5 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1davA16 LEU 5 HB3 0.02 -0.07 -0.08 -0.04 1.64 1.47 1davA16 LEU 5 HG 0.04 0.12 -0.05 -0.04 1.64 1.71 1davA16 LEU 5 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1davA16 LEU 5 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 1davA16 TYR 6 H 0.20 0.29 0.21 -0.55 8.29 8.44 1davA16 TYR 6 HA 0.02 0.09 0.74 -0.75 4.56 4.65 1davA16 TYR 6 HB2 -0.00 0.08 -0.38 -0.04 3.06 2.72 1davA16 TYR 6 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 1davA16 TYR 6 HD2 -0.00 0.00 -0.17 -0.04 7.15 6.93 1davA16 TYR 6 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 1davA16 GLY 7 H -0.12 0.24 0.15 -0.55 8.43 8.16 1davA16 GLY 7 HA2 0.03 0.22 0.37 -0.51 4.01 4.11 1davA16 GLY 7 HA3 0.16 0.02 0.81 -0.51 4.01 4.49 1davA16 ASP 8 H -0.01 0.17 -0.23 -0.55 8.40 7.78 1davA16 ASP 8 HA 0.01 -0.04 0.13 -0.75 4.63 3.98 1davA16 ASP 8 HB2 -0.02 0.11 -0.05 -0.04 2.71 2.70 1davA16 ASP 8 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1davA16 VAL 9 H -0.02 0.36 0.21 -0.55 8.24 8.24 1davA16 VAL 9 HA -0.08 -0.07 0.38 -0.75 4.13 3.61 1davA16 VAL 9 HB -0.03 -0.09 0.24 -0.04 2.12 2.19 1davA16 VAL 9 HG13 -0.08 0.02 -0.04 -0.04 0.97 0.83 1davA16 VAL 9 HG23 -0.04 0.07 0.11 -0.04 0.95 1.04 1davA16 ASN 10 H -0.02 0.04 -0.03 -0.55 8.53 7.98 1davA16 ASN 10 HA -0.02 0.33 0.82 -0.75 4.76 5.14 1davA16 ASN 10 HB2 -0.01 0.11 0.14 -0.04 2.88 3.08 1davA16 ASN 10 HB3 -0.01 0.01 0.03 -0.04 2.79 2.78 1davA16 ASN 10 HD21 -0.00 0.06 0.01 -0.04 7.03 7.05 1davA16 ASN 10 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1davA16 ASP 11 H -0.02 0.12 -0.93 -0.55 8.40 7.02 1davA16 ASP 11 HA -0.01 -0.05 0.12 -0.75 4.63 3.93 1davA16 ASP 11 HB2 -0.01 0.18 -0.20 -0.04 2.71 2.64 1davA16 ASP 11 HB3 -0.01 0.03 0.10 -0.04 2.70 2.79 1davA16 ASP 12 H -0.00 -0.25 -0.19 -0.55 8.40 7.41 1davA16 ASP 12 HA -0.00 0.37 0.95 -0.75 4.63 5.19 1davA16 ASP 12 HB2 -0.00 0.14 -0.08 -0.04 2.71 2.73 1davA16 ASP 12 HB3 -0.00 -0.22 -0.03 -0.04 2.70 2.40 1davA16 GLY 13 H 0.01 -0.15 0.06 -0.55 8.43 7.80 1davA16 GLY 13 HA2 0.02 0.23 0.63 -0.51 4.01 4.38 1davA16 GLY 13 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1davA16 LYS 14 H 0.02 0.21 0.15 -0.55 8.42 8.24 1davA16 LYS 14 HA 0.08 -0.05 -0.17 -0.75 4.32 3.42 1davA16 LYS 14 HB2 0.20 0.04 0.17 -0.04 1.87 2.23 1davA16 LYS 14 HB3 0.20 0.11 0.21 -0.04 1.79 2.27 1davA16 LYS 14 HG2 -0.03 0.07 -0.13 -0.04 1.46 1.33 1davA16 LYS 14 HG3 0.03 -0.05 -0.75 -0.04 1.46 0.65 1davA16 LYS 14 HD2 -0.00 -0.20 -0.24 -0.04 1.69 1.20 1davA16 LYS 14 HD3 -0.07 0.10 -0.39 -0.04 1.68 1.28 1davA16 LYS 14 HE2 -0.09 -0.01 -0.16 -0.04 2.99 2.70 1davA16 LYS 14 HE3 -0.08 0.15 -0.13 -0.04 2.99 2.89 1davA16 VAL 15 H 0.15 0.34 0.26 -0.55 8.24 8.43 1davA16 VAL 15 HA 0.02 -0.02 0.88 -0.75 4.13 4.26 1davA16 VAL 15 HB 0.06 -0.02 0.36 -0.04 2.12 2.48 1davA16 VAL 15 HG13 0.16 0.06 0.18 -0.04 0.97 1.33 1davA16 VAL 15 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 1davA16 ASN 16 H 0.01 0.23 0.27 -0.55 8.53 8.50 1davA16 ASN 16 HA 0.01 0.19 0.49 -0.75 4.76 4.69 1davA16 ASN 16 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.82 1davA16 ASN 16 HB3 -0.05 0.23 -0.19 -0.04 2.79 2.74 1davA16 ASN 16 HD21 -0.05 0.12 -0.11 -0.04 7.03 6.95 1davA16 ASN 16 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 1davA16 SER 17 H -0.00 0.26 0.10 -0.55 8.46 8.28 1davA16 SER 17 HA 0.01 0.08 0.31 -0.75 4.49 4.13 1davA16 SER 17 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 1davA16 SER 17 HB3 -0.01 0.03 0.10 -0.04 3.93 4.02 1davA16 THR 18 H -0.01 0.07 -0.46 -0.55 8.28 7.34 1davA16 THR 18 HA -0.00 0.12 0.37 -0.75 4.39 4.12 1davA16 THR 18 HB -0.01 -0.05 -0.02 -0.04 4.32 4.20 1davA16 THR 18 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1davA16 ASP 19 H -0.00 0.71 -0.26 -0.55 8.40 8.30 1davA16 ASP 19 HA -0.00 0.20 0.80 -0.75 4.63 4.87 1davA16 ASP 19 HB2 -0.01 0.08 0.23 -0.04 2.71 2.98 1davA16 ASP 19 HB3 -0.02 -0.10 0.28 -0.04 2.70 2.82 1davA16 ALA 20 H 0.01 0.80 -0.42 -0.55 8.40 8.24 1davA16 ALA 20 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 1davA16 ALA 20 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1davA16 VAL 21 H 0.01 0.23 -0.19 -0.55 8.24 7.73 1davA16 VAL 21 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1davA16 VAL 21 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 1davA16 VAL 21 HG13 0.01 0.02 -0.08 -0.04 0.97 0.87 1davA16 VAL 21 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1davA16 ALA 22 H 0.01 0.14 -0.45 -0.55 8.40 7.56 1davA16 ALA 22 HA 0.03 0.12 0.57 -0.75 4.34 4.30 1davA16 ALA 22 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1davA16 LEU 23 H 0.02 0.60 0.13 -0.55 8.37 8.57 1davA16 LEU 23 HA 0.14 0.00 0.29 -0.75 4.35 4.03 1davA16 LEU 23 HB2 0.04 -0.07 0.02 -0.04 1.64 1.59 1davA16 LEU 23 HB3 0.04 0.05 0.09 -0.04 1.64 1.78 1davA16 LEU 23 HG 0.07 0.12 -0.41 -0.04 1.64 1.38 1davA16 LEU 23 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.88 1davA16 LEU 23 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 1davA16 LYS 24 H 0.05 1.05 -0.21 -0.55 8.42 8.75 1davA16 LYS 24 HA 0.04 -0.02 0.36 -0.75 4.32 3.95 1davA16 LYS 24 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 1davA16 LYS 24 HB3 0.03 0.07 0.07 -0.04 1.79 1.92 1davA16 LYS 24 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1davA16 LYS 24 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1davA16 LYS 24 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1davA16 LYS 24 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1davA16 LYS 24 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1davA16 LYS 24 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1davA16 ARG 25 H 0.05 0.35 -0.11 -0.55 8.46 8.20 1davA16 ARG 25 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1davA16 ARG 25 HB2 0.05 0.12 0.23 -0.04 1.90 2.27 1davA16 ARG 25 HB3 0.05 -0.16 -0.00 -0.04 1.80 1.65 1davA16 ARG 25 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1davA16 ARG 25 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1davA16 ARG 25 HD2 0.02 -0.01 0.07 -0.04 3.22 3.25 1davA16 ARG 25 HD3 0.03 0.17 0.16 -0.04 3.22 3.54 1davA16 TYR 26 H 0.18 0.64 -0.17 -0.55 8.29 8.39 1davA16 TYR 26 HA 0.00 0.04 0.49 -0.75 4.56 4.33 1davA16 TYR 26 HB2 0.00 -0.12 -0.12 -0.04 3.06 2.79 1davA16 TYR 26 HB3 0.01 0.08 0.13 -0.04 2.98 3.15 1davA16 TYR 26 HD2 0.01 -0.01 -0.11 -0.04 7.15 7.00 1davA16 TYR 26 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.68 1davA16 VAL 27 H 0.08 0.64 -0.12 -0.55 8.24 8.29 1davA16 VAL 27 HA -0.13 0.05 0.60 -0.75 4.13 3.89 1davA16 VAL 27 HB 0.02 0.05 0.14 -0.04 2.12 2.30 1davA16 VAL 27 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 1davA16 VAL 27 HG23 0.10 -0.09 -0.13 -0.04 0.95 0.79 1davA16 LEU 28 H 0.01 0.87 0.22 -0.55 8.37 8.92 1davA16 LEU 28 HA -0.01 -0.03 0.42 -0.75 4.35 3.97 1davA16 LEU 28 HB2 0.01 0.20 0.16 -0.04 1.64 1.96 1davA16 LEU 28 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1davA16 LEU 28 HG -0.00 -0.01 0.07 -0.04 1.64 1.66 1davA16 LEU 28 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1davA16 LEU 28 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1davA16 ARG 29 H -0.03 0.65 -0.30 -0.55 8.46 8.24 1davA16 ARG 29 HA -0.05 0.11 0.39 -0.75 4.34 4.05 1davA16 ARG 29 HB2 -0.01 -0.17 0.09 -0.04 1.90 1.76 1davA16 ARG 29 HB3 -0.01 0.12 -0.05 -0.04 1.80 1.82 1davA16 ARG 29 HG2 0.00 -0.03 -0.13 -0.04 1.67 1.47 1davA16 ARG 29 HG3 0.00 0.17 -0.04 -0.04 1.67 1.77 1davA16 ARG 29 HD2 0.02 -0.17 -0.14 -0.04 3.22 2.89 1davA16 ARG 29 HD3 0.01 -0.01 -0.35 -0.04 3.22 2.82 1davA16 SER 30 H -0.03 0.14 0.02 -0.55 8.46 8.05 1davA16 SER 30 HA -0.01 0.24 1.02 -0.75 4.49 4.99 1davA16 SER 30 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 1davA16 SER 30 HB3 -0.01 -0.02 0.25 -0.04 3.93 4.11 1davA16 GLY 31 H 0.04 0.09 -0.14 -0.55 8.43 7.88 1davA16 GLY 31 HA2 0.02 0.21 0.90 -0.51 4.01 4.63 1davA16 GLY 31 HA3 0.02 -0.02 0.23 -0.51 4.01 3.73 1davA16 ILE 32 H 0.06 -0.00 0.01 -0.55 8.25 7.77 1davA16 ILE 32 HA 0.03 0.08 0.37 -0.75 4.18 3.91 1davA16 ILE 32 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1davA16 ILE 32 HG12 0.10 0.07 -0.06 -0.04 1.49 1.55 1davA16 ILE 32 HG13 0.13 -0.05 -0.12 -0.04 1.21 1.13 1davA16 ILE 32 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1davA16 ILE 32 HD13 0.09 -0.01 -0.44 -0.04 0.88 0.48 1davA16 SER 33 H 0.01 0.16 0.15 -0.55 8.46 8.23 1davA16 SER 33 HA 0.02 0.21 1.01 -0.75 4.49 4.98 1davA16 SER 33 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 1davA16 SER 33 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 1davA16 ILE 34 H -0.04 0.22 0.18 -0.55 8.25 8.06 1davA16 ILE 34 HA -0.06 0.42 0.84 -0.75 4.18 4.62 1davA16 ILE 34 HB -0.15 -0.13 0.15 -0.04 1.89 1.72 1davA16 ILE 34 HG12 -0.30 0.09 -0.10 -0.04 1.49 1.14 1davA16 ILE 34 HG13 -0.32 -0.20 -0.23 -0.04 1.21 0.42 1davA16 ILE 34 HG23 -0.08 -0.01 -0.44 -0.04 0.93 0.36 1davA16 ILE 34 HD13 -0.78 0.01 -0.14 -0.04 0.88 -0.07 1davA16 ASN 35 H -0.10 0.27 0.06 -0.55 8.53 8.21 1davA16 ASN 35 HA -0.07 0.21 0.59 -0.75 4.76 4.73 1davA16 ASN 35 HB2 -0.10 -0.00 0.09 -0.04 2.88 2.83 1davA16 ASN 35 HB3 -0.07 0.26 0.06 -0.04 2.79 3.00 1davA16 ASN 35 HD21 -0.08 0.25 -0.80 -0.04 7.03 6.36 1davA16 ASN 35 HD22 -0.06 -0.05 -1.09 -0.04 7.74 6.50 1davA16 THR 36 H -0.12 0.34 -0.88 -0.55 8.28 7.07 1davA16 THR 36 HA -0.15 -0.02 0.25 -0.75 4.39 3.71 1davA16 THR 36 HB -0.18 0.02 0.02 -0.04 4.32 4.14 1davA16 THR 36 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1davA16 ASP 37 H -0.06 0.02 -0.77 -0.55 8.40 7.04 1davA16 ASP 37 HA -0.03 0.05 0.31 -0.75 4.63 4.21 1davA16 ASP 37 HB2 -0.07 -0.07 0.04 -0.04 2.71 2.57 1davA16 ASP 37 HB3 -0.08 0.05 -0.05 -0.04 2.70 2.58 1davA16 ASN 38 H -0.14 0.31 -0.10 -0.55 8.53 8.05 1davA16 ASN 38 HA -0.07 0.30 0.96 -0.75 4.76 5.20 1davA16 ASN 38 HB2 -1.48 -0.03 0.22 -0.04 2.88 1.54 1davA16 ASN 38 HB3 -0.50 0.07 0.04 -0.04 2.79 2.36 1davA16 ASN 38 HD21 -0.87 -0.02 0.19 -0.04 7.03 6.30 1davA16 ASN 38 HD22 -0.28 0.02 0.05 -0.04 7.74 7.49 1davA16 ALA 39 H -0.02 0.45 -0.32 -0.55 8.40 7.96 1davA16 ALA 39 HA 0.02 0.03 0.84 -0.75 4.34 4.48 1davA16 ALA 39 HB3 -0.10 0.00 -0.18 -0.04 1.41 1.09 1davA16 ASP 40 H 0.04 0.24 0.11 -0.55 8.40 8.24 1davA16 ASP 40 HA 0.07 0.03 0.34 -0.75 4.63 4.32 1davA16 ASP 40 HB2 0.09 -0.04 -0.03 -0.04 2.71 2.69 1davA16 ASP 40 HB3 0.06 0.24 0.13 -0.04 2.70 3.08 1davA16 LEU 41 H 0.05 0.00 0.18 -0.55 8.37 8.06 1davA16 LEU 41 HA -0.02 0.27 0.72 -0.75 4.35 4.57 1davA16 LEU 41 HB2 0.05 -0.05 0.01 -0.04 1.64 1.62 1davA16 LEU 41 HB3 -0.03 0.06 0.15 -0.04 1.64 1.77 1davA16 LEU 41 HG 0.14 0.18 -0.93 -0.04 1.64 0.99 1davA16 LEU 41 HD13 0.14 0.00 -0.13 -0.04 0.93 0.90 1davA16 LEU 41 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.68 1davA16 ASN 42 H 0.02 -0.20 0.15 -0.55 8.53 7.96 1davA16 ASN 42 HA -0.00 0.34 0.78 -0.75 4.76 5.12 1davA16 ASN 42 HB2 0.03 -0.14 0.03 -0.04 2.88 2.76 1davA16 ASN 42 HB3 0.03 0.06 0.17 -0.04 2.79 3.01 1davA16 ASN 42 HD21 0.04 0.02 -0.01 -0.04 7.03 7.05 1davA16 ASN 42 HD22 0.07 0.03 -0.05 -0.04 7.74 7.76 1davA16 GLU 43 H 0.01 0.05 -0.02 -0.55 8.60 8.10 1davA16 GLU 43 HA 0.01 0.07 0.25 -0.75 4.29 3.88 1davA16 GLU 43 HB2 -0.00 0.03 -0.45 -0.04 2.09 1.62 1davA16 GLU 43 HB3 0.00 0.07 0.24 -0.04 1.99 2.26 1davA16 GLU 43 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1davA16 GLU 43 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1davA16 ASP 44 H 0.04 -0.32 -0.20 -0.55 8.40 7.37 1davA16 ASP 44 HA 0.02 0.39 0.93 -0.75 4.63 5.22 1davA16 ASP 44 HB2 0.05 -0.22 -0.11 -0.04 2.71 2.39 1davA16 ASP 44 HB3 0.03 0.06 0.00 -0.04 2.70 2.76 1davA16 GLY 45 H 0.07 -0.20 -0.01 -0.55 8.43 7.75 1davA16 GLY 45 HA2 0.17 0.11 0.29 -0.51 4.01 4.07 1davA16 GLY 45 HA3 0.18 0.33 0.73 -0.51 4.01 4.74 1davA16 ARG 46 H 0.10 0.06 -0.34 -0.55 8.46 7.73 1davA16 ARG 46 HA 0.07 0.20 0.29 -0.75 4.34 4.15 1davA16 ARG 46 HB2 0.16 0.05 -0.27 -0.04 1.90 1.81 1davA16 ARG 46 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 1davA16 ARG 46 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.63 1davA16 ARG 46 HG3 -0.10 0.20 -0.12 -0.04 1.67 1.60 1davA16 ARG 46 HD2 -0.15 -0.03 -0.06 -0.04 3.22 2.94 1davA16 ARG 46 HD3 -0.07 0.01 -0.07 -0.04 3.22 3.04 1davA16 VAL 47 H 0.08 0.33 -0.11 -0.55 8.24 7.99 1davA16 VAL 47 HA 0.05 -0.03 0.73 -0.75 4.13 4.13 1davA16 VAL 47 HB 0.04 -0.09 -0.11 -0.04 2.12 1.91 1davA16 VAL 47 HG13 0.05 0.10 -0.38 -0.04 0.97 0.69 1davA16 VAL 47 HG23 0.04 0.02 -0.11 -0.04 0.95 0.85 1davA16 ASN 48 H 0.04 0.02 0.06 -0.55 8.53 8.10 1davA16 ASN 48 HA 0.03 0.25 0.56 -0.75 4.76 4.85 1davA16 ASN 48 HB2 0.02 -0.05 0.01 -0.04 2.88 2.82 1davA16 ASN 48 HB3 0.02 0.17 0.07 -0.04 2.79 3.01 1davA16 ASN 48 HD21 0.04 0.12 -0.22 -0.04 7.03 6.92 1davA16 ASN 48 HD22 0.05 -0.05 -0.26 -0.04 7.74 7.43 1davA16 SER 49 H 0.03 -0.29 0.01 -0.55 8.46 7.66 1davA16 SER 49 HA 0.02 0.12 0.25 -0.75 4.49 4.12 1davA16 SER 49 HB2 0.02 0.10 -0.45 -0.04 3.95 3.57 1davA16 SER 49 HB3 0.01 0.01 -0.11 -0.04 3.93 3.80 1davA16 THR 50 H 0.02 -0.00 0.15 -0.55 8.28 7.91 1davA16 THR 50 HA 0.02 0.29 0.75 -0.75 4.39 4.70 1davA16 THR 50 HB 0.02 -0.10 0.21 -0.04 4.32 4.41 1davA16 THR 50 HG23 0.03 0.04 -0.09 -0.04 1.22 1.15 1davA16 ASP 51 H 0.04 0.04 0.16 -0.55 8.40 8.08 1davA16 ASP 51 HA 0.05 0.16 0.33 -0.75 4.63 4.42 1davA16 ASP 51 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 1davA16 ASP 51 HB3 0.06 0.11 0.12 -0.04 2.70 2.95 1davA16 LEU 52 H 0.03 -0.15 -0.76 -0.55 8.37 6.95 1davA16 LEU 52 HA 0.03 -0.02 0.25 -0.75 4.35 3.86 1davA16 LEU 52 HB2 0.02 -0.11 -0.21 -0.04 1.64 1.31 1davA16 LEU 52 HB3 0.01 0.16 -0.05 -0.04 1.64 1.73 1davA16 LEU 52 HG 0.01 -0.13 -0.01 -0.04 1.64 1.48 1davA16 LEU 52 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 1davA16 LEU 52 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1davA16 GLY 53 H 0.02 0.37 -0.10 -0.55 8.43 8.17 1davA16 GLY 53 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1davA16 GLY 53 HA3 0.02 0.07 0.33 -0.51 4.01 3.93 1davA16 ILE 54 H 0.04 0.17 -0.03 -0.55 8.25 7.88 1davA16 ILE 54 HA 0.06 0.05 0.35 -0.75 4.18 3.88 1davA16 ILE 54 HB 0.06 0.02 0.16 -0.04 1.89 2.09 1davA16 ILE 54 HG12 0.04 0.05 0.03 -0.04 1.49 1.57 1davA16 ILE 54 HG13 0.06 -0.13 0.06 -0.04 1.21 1.16 1davA16 ILE 54 HG23 0.13 0.02 -0.06 -0.04 0.93 0.98 1davA16 ILE 54 HD13 0.09 -0.03 -0.27 -0.04 0.88 0.62 1davA16 LEU 55 H 0.08 0.70 -0.21 -0.55 8.37 8.38 1davA16 LEU 55 HA 0.21 -0.04 0.45 -0.75 4.35 4.22 1davA16 LEU 55 HB2 0.05 0.09 0.17 -0.04 1.64 1.90 1davA16 LEU 55 HB3 0.01 -0.05 0.12 -0.04 1.64 1.67 1davA16 LEU 55 HG 0.09 -0.03 -0.06 -0.04 1.64 1.60 1davA16 LEU 55 HD13 0.30 -0.02 0.08 -0.04 0.93 1.25 1davA16 LEU 55 HD23 0.11 -0.08 -0.13 -0.04 0.89 0.75 1davA16 LYS 56 H -0.02 1.09 0.23 -0.55 8.42 9.17 1davA16 LYS 56 HA -0.12 -0.05 0.44 -0.75 4.32 3.84 1davA16 LYS 56 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.87 1davA16 LYS 56 HB3 -0.03 -0.15 0.09 -0.04 1.79 1.66 1davA16 LYS 56 HG2 -0.01 -0.14 -0.16 -0.04 1.46 1.10 1davA16 LYS 56 HG3 -0.02 0.33 -0.17 -0.04 1.46 1.56 1davA16 LYS 56 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 1davA16 LYS 56 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1davA16 LYS 56 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.84 1davA16 LYS 56 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.91 1davA16 ARG 57 H -0.02 0.26 -1.03 -0.55 8.46 7.12 1davA16 ARG 57 HA -0.02 0.11 0.75 -0.75 4.34 4.43 1davA16 ARG 57 HB2 0.02 0.01 -0.21 -0.04 1.90 1.68 1davA16 ARG 57 HB3 0.05 -0.00 0.10 -0.04 1.80 1.91 1davA16 ARG 57 HG2 0.00 0.00 -0.03 -0.04 1.67 1.61 1davA16 ARG 57 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.50 1davA16 ARG 57 HD2 0.02 0.00 -0.11 -0.04 3.22 3.09 1davA16 ARG 57 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 1davA16 TYR 58 H 0.11 0.99 0.34 -0.55 8.29 9.18 1davA16 TYR 58 HA -0.02 0.09 0.53 -0.75 4.56 4.41 1davA16 TYR 58 HB2 -0.03 -0.10 0.11 -0.04 3.06 2.99 1davA16 TYR 58 HB3 -0.01 0.15 0.15 -0.04 2.98 3.22 1davA16 TYR 58 HD2 -0.00 -0.07 -0.31 -0.04 7.15 6.73 1davA16 TYR 58 HE2 0.02 -0.01 0.02 -0.04 6.85 6.85 1davA16 ILE 59 H -0.83 0.75 0.14 -0.55 8.25 7.76 1davA16 ILE 59 HA -0.57 -0.03 0.41 -0.75 4.18 3.23 1davA16 ILE 59 HB -0.36 -0.07 0.01 -0.04 1.89 1.42 1davA16 ILE 59 HG12 -0.27 0.04 0.11 -0.04 1.49 1.32 1davA16 ILE 59 HG13 -0.19 0.02 -0.32 -0.04 1.21 0.69 1davA16 ILE 59 HG23 -1.37 -0.08 0.06 -0.04 0.93 -0.50 1davA16 ILE 59 HD13 -0.15 -0.07 -0.28 -0.04 0.88 0.34 1davA16 LEU 60 H -0.15 0.14 -0.89 -0.55 8.37 6.92 1davA16 LEU 60 HA -0.07 -0.01 0.29 -0.75 4.35 3.81 1davA16 LEU 60 HB2 -0.05 0.20 0.08 -0.04 1.64 1.83 1davA16 LEU 60 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1davA16 LEU 60 HG -0.02 -0.06 0.03 -0.04 1.64 1.55 1davA16 LEU 60 HD13 -0.04 -0.03 0.10 -0.04 0.93 0.92 1davA16 LEU 60 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1davA16 LYS 61 H -0.01 0.13 -0.23 -0.55 8.42 7.75 1davA16 LYS 61 HA 0.00 0.09 0.34 -0.75 4.32 4.00 1davA16 LYS 61 HB2 -0.01 0.06 -0.42 -0.04 1.87 1.47 1davA16 LYS 61 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 1davA16 LYS 61 HG2 -0.00 0.08 0.20 -0.04 1.46 1.70 1davA16 LYS 61 HG3 0.00 -0.06 0.09 -0.04 1.46 1.45 1davA16 LYS 61 HD2 0.01 -0.01 0.12 -0.04 1.69 1.77 1davA16 LYS 61 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1davA16 LYS 61 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1davA16 LYS 61 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1davA16 GLU 62 H 0.07 0.58 0.25 -0.55 8.60 8.95 1davA16 GLU 62 HA 0.05 0.25 0.96 -0.75 4.29 4.79 1davA16 GLU 62 HB2 0.13 0.04 0.26 -0.04 2.09 2.47 1davA16 GLU 62 HB3 0.07 -0.14 0.18 -0.04 1.99 2.05 1davA16 GLU 62 HG2 0.03 0.16 -0.25 -0.04 2.34 2.24 1davA16 GLU 62 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 1davA16 ILE 63 H 0.15 0.08 0.11 -0.55 8.25 8.03 1davA16 ILE 63 HA 0.40 -0.12 0.32 -0.75 4.18 4.03 1davA16 ILE 63 HB 0.28 -0.03 0.10 -0.04 1.89 2.20 1davA16 ILE 63 HG12 0.12 -0.05 -0.06 -0.04 1.49 1.46 1davA16 ILE 63 HG13 0.15 0.11 -0.25 -0.04 1.21 1.18 1davA16 ILE 63 HG23 0.07 0.03 0.03 -0.04 0.93 1.02 1davA16 ILE 63 HD13 0.28 -0.03 0.05 -0.04 0.88 1.14 1davA16 ASP 64 H -0.05 -0.08 0.20 -0.55 8.40 7.93 1davA16 ASP 64 HA 0.02 0.02 0.38 -0.75 4.63 4.29 1davA16 ASP 64 HB2 0.02 0.20 -0.50 -0.04 2.71 2.39 1davA16 ASP 64 HB3 -0.01 -0.05 -0.09 -0.04 2.70 2.51 1davA16 THR 65 H -0.11 0.02 0.24 -0.55 8.28 7.88 1davA16 THR 65 HA -0.12 0.22 0.85 -0.75 4.39 4.58 1davA16 THR 65 HB -0.07 0.08 -0.04 -0.04 4.32 4.25 1davA16 THR 65 HG23 -0.07 -0.03 0.01 -0.04 1.22 1.09 1davA16 LEU 66 H -0.20 0.06 0.13 -0.55 8.37 7.82 1davA16 LEU 66 HA -0.32 0.02 0.37 -0.75 4.35 3.67 1davA16 LEU 66 HB2 -1.43 -0.07 -0.11 -0.04 1.64 -0.01 1davA16 LEU 66 HB3 -0.54 0.33 0.13 -0.04 1.64 1.52 1davA16 LEU 66 HG -0.31 -0.02 -0.07 -0.04 1.64 1.19 1davA16 LEU 66 HD13 -0.35 0.00 -0.03 -0.04 0.93 0.50 1davA16 LEU 66 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 1davA16 PRO 67 HA -0.49 0.16 0.48 -0.51 4.44 4.08 1davA16 PRO 67 HB2 -0.14 0.05 0.18 -0.04 2.28 2.33 1davA16 PRO 67 HB3 -0.17 0.04 0.08 -0.04 2.02 1.93 1davA16 PRO 67 HG2 -0.03 0.03 0.06 -0.04 2.03 2.04 1davA16 PRO 67 HG3 -0.06 0.06 0.07 -0.04 2.03 2.06 1davA16 PRO 67 HD2 0.01 0.05 0.11 -0.04 3.68 3.81 1davA16 PRO 67 HD3 -0.07 0.02 0.18 -0.04 3.65 3.73 1davA16 TYR 68 H -0.36 0.62 0.06 -0.55 8.29 8.06 1davA16 TYR 68 HA -0.01 -0.10 0.28 -0.75 4.56 3.97 1davA16 TYR 68 HB2 -0.03 0.02 0.00 -0.04 3.06 3.02 1davA16 TYR 68 HB3 -0.07 -0.00 0.12 -0.04 2.98 2.99 1davA16 TYR 68 HD2 -0.10 0.05 0.01 -0.04 7.15 7.07 1davA16 TYR 68 HE2 -0.07 0.01 0.03 -0.04 6.85 6.78 1davA16 LYS 69 H 0.11 0.10 0.18 -0.55 8.42 8.25 1davA16 LYS 69 HA 0.08 0.16 0.87 -0.75 4.32 4.68 1davA16 LYS 69 HB2 0.03 -0.09 0.07 -0.04 1.87 1.84 1davA16 LYS 69 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 1davA16 LYS 69 HG2 -0.01 0.08 0.12 -0.04 1.46 1.62 1davA16 LYS 69 HG3 -0.03 0.17 -0.13 -0.04 1.46 1.43 1davA16 LYS 69 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1davA16 LYS 69 HD3 -0.00 0.00 0.03 -0.04 1.68 1.66 1davA16 LYS 69 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1davA16 LYS 69 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1davA16 ASN 70 H 0.07 0.21 0.15 -0.55 8.53 8.42 1davA16 ASN 70 HA 0.04 0.13 0.95 -0.75 4.76 5.13 1davA16 ASN 70 HB2 0.03 -0.05 0.09 -0.04 2.88 2.90 1davA16 ASN 70 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 1davA16 ASN 70 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 1davA16 ASN 70 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 1davA16 GLY 71 H 0.02 0.07 0.07 -0.55 8.43 8.04 1davA16 GLY 71 HA2 0.02 0.07 0.17 -0.51 4.01 3.76 1davA16 GLY 71 HA3 0.02 0.28 0.71 -0.51 4.01 4.51