============================================================================= 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 3.482 1.159 6.234 -99.200 -91.000 TYR 26 0.840 6.216 -1.373 -7.591 -99.200 -91.000 TYR 58 0.840 -2.297 0.487 7.221 -99.200 -91.000 TYR 68 0.840 4.516 -4.143 12.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA14 MET 1 H 0.01 0.00 0.05 -0.55 8.47 7.98 1davA14 MET 1 HA 0.01 -0.12 0.22 -0.75 4.52 3.86 1davA14 MET 1 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1davA14 MET 1 HB3 0.01 0.12 -0.07 -0.04 2.03 2.04 1davA14 MET 1 HG2 0.00 -0.03 0.05 -0.04 2.63 2.62 1davA14 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 1davA14 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 1davA14 SER 2 H 0.01 0.03 0.09 -0.55 8.46 8.04 1davA14 SER 2 HA 0.01 0.07 0.41 -0.75 4.49 4.23 1davA14 SER 2 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1davA14 SER 2 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 1davA14 THR 3 H 0.02 0.23 0.21 -0.55 8.28 8.19 1davA14 THR 3 HA 0.02 0.02 0.37 -0.75 4.39 4.05 1davA14 THR 3 HB 0.01 0.22 0.16 -0.04 4.32 4.68 1davA14 THR 3 HG23 0.02 0.00 -0.24 -0.04 1.22 0.95 1davA14 LYS 4 H 0.03 0.27 0.15 -0.55 8.42 8.32 1davA14 LYS 4 HA 0.04 0.16 0.94 -0.75 4.32 4.70 1davA14 LYS 4 HB2 0.03 -0.03 -0.09 -0.04 1.87 1.74 1davA14 LYS 4 HB3 0.05 0.02 -0.09 -0.04 1.79 1.73 1davA14 LYS 4 HG2 0.04 -0.01 0.15 -0.04 1.46 1.61 1davA14 LYS 4 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1davA14 LYS 4 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 1davA14 LYS 4 HD3 0.04 -0.08 -0.19 -0.04 1.68 1.41 1davA14 LYS 4 HE2 0.02 -0.09 -0.13 -0.04 2.99 2.75 1davA14 LYS 4 HE3 0.06 0.03 0.03 -0.04 2.99 3.06 1davA14 LEU 5 H 0.08 0.30 0.19 -0.55 8.37 8.39 1davA14 LEU 5 HA 0.13 0.21 0.70 -0.75 4.35 4.64 1davA14 LEU 5 HB2 0.07 -0.27 -0.04 -0.04 1.64 1.36 1davA14 LEU 5 HB3 0.06 0.39 -0.04 -0.04 1.64 2.00 1davA14 LEU 5 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 1davA14 LEU 5 HD13 0.04 0.07 -0.44 -0.04 0.93 0.55 1davA14 LEU 5 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.74 1davA14 TYR 6 H 0.23 0.14 0.11 -0.55 8.29 8.22 1davA14 TYR 6 HA 0.03 0.22 0.93 -0.75 4.56 4.98 1davA14 TYR 6 HB2 0.12 -0.01 -0.15 -0.04 3.06 2.97 1davA14 TYR 6 HB3 0.22 -0.06 0.14 -0.04 2.98 3.24 1davA14 TYR 6 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.15 1davA14 TYR 6 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.73 1davA14 GLY 7 H -0.15 0.20 0.00 -0.55 8.43 7.94 1davA14 GLY 7 HA2 -0.12 0.00 0.25 -0.51 4.01 3.64 1davA14 GLY 7 HA3 -0.22 0.06 -0.40 -0.51 4.01 2.94 1davA14 ASP 8 H -0.01 0.06 -0.30 -0.55 8.40 7.60 1davA14 ASP 8 HA 0.01 -0.07 0.34 -0.75 4.63 4.15 1davA14 ASP 8 HB2 0.02 0.15 -0.13 -0.04 2.71 2.72 1davA14 ASP 8 HB3 0.00 0.12 -0.16 -0.04 2.70 2.62 1davA14 VAL 9 H -0.02 -0.02 0.09 -0.55 8.24 7.74 1davA14 VAL 9 HA -0.06 0.20 0.65 -0.75 4.13 4.17 1davA14 VAL 9 HB -0.03 -0.16 0.22 -0.04 2.12 2.12 1davA14 VAL 9 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.83 1davA14 VAL 9 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.85 1davA14 ASN 10 H -0.01 -0.04 0.12 -0.55 8.53 8.05 1davA14 ASN 10 HA 0.00 0.32 0.66 -0.75 4.76 4.99 1davA14 ASN 10 HB2 0.00 0.14 0.00 -0.04 2.88 2.99 1davA14 ASN 10 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 1davA14 ASN 10 HD21 -0.00 0.11 -0.01 -0.04 7.03 7.09 1davA14 ASN 10 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 1davA14 ASP 11 H -0.00 -0.24 -0.30 -0.55 8.40 7.31 1davA14 ASP 11 HA 0.01 -0.09 0.08 -0.75 4.63 3.88 1davA14 ASP 11 HB2 0.00 -0.01 -0.50 -0.04 2.71 2.17 1davA14 ASP 11 HB3 0.00 0.24 0.31 -0.04 2.70 3.22 1davA14 ASP 12 H 0.01 -0.31 -0.05 -0.55 8.40 7.50 1davA14 ASP 12 HA 0.01 0.38 0.90 -0.75 4.63 5.16 1davA14 ASP 12 HB2 0.00 0.11 0.00 -0.04 2.71 2.79 1davA14 ASP 12 HB3 0.00 -0.02 -0.17 -0.04 2.70 2.47 1davA14 GLY 13 H 0.01 -0.32 0.01 -0.55 8.43 7.59 1davA14 GLY 13 HA2 0.02 0.29 0.64 -0.51 4.01 4.45 1davA14 GLY 13 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 1davA14 LYS 14 H 0.01 0.20 0.17 -0.55 8.42 8.25 1davA14 LYS 14 HA 0.06 -0.03 0.43 -0.75 4.32 4.03 1davA14 LYS 14 HB2 0.08 0.11 -0.00 -0.04 1.87 2.01 1davA14 LYS 14 HB3 0.12 0.11 0.23 -0.04 1.79 2.21 1davA14 LYS 14 HG2 -0.04 0.12 -0.13 -0.04 1.46 1.37 1davA14 LYS 14 HG3 0.00 -0.10 -0.65 -0.04 1.46 0.67 1davA14 LYS 14 HD2 -0.03 -0.19 -0.03 -0.04 1.69 1.41 1davA14 LYS 14 HD3 -0.07 0.07 -0.37 -0.04 1.68 1.27 1davA14 LYS 14 HE2 -0.11 -0.04 -0.15 -0.04 2.99 2.65 1davA14 LYS 14 HE3 -0.10 0.21 -0.09 -0.04 2.99 2.97 1davA14 VAL 15 H 0.06 0.44 0.05 -0.55 8.24 8.25 1davA14 VAL 15 HA -0.01 -0.19 0.54 -0.75 4.13 3.71 1davA14 VAL 15 HB -0.03 0.18 0.23 -0.04 2.12 2.45 1davA14 VAL 15 HG13 0.07 0.05 0.13 -0.04 0.97 1.18 1davA14 VAL 15 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.70 1davA14 ASN 16 H -0.02 0.08 0.28 -0.55 8.53 8.33 1davA14 ASN 16 HA -0.02 0.20 0.49 -0.75 4.76 4.68 1davA14 ASN 16 HB2 -0.05 -0.06 0.16 -0.04 2.88 2.89 1davA14 ASN 16 HB3 -0.06 0.20 -0.29 -0.04 2.79 2.60 1davA14 ASN 16 HD21 -0.06 0.14 -0.06 -0.04 7.03 7.01 1davA14 ASN 16 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1davA14 SER 17 H -0.02 0.27 0.14 -0.55 8.46 8.30 1davA14 SER 17 HA -0.01 0.13 0.41 -0.75 4.49 4.27 1davA14 SER 17 HB2 -0.01 0.06 0.13 -0.04 3.95 4.08 1davA14 SER 17 HB3 -0.02 0.02 0.12 -0.04 3.93 4.02 1davA14 THR 18 H -0.02 0.14 -0.10 -0.55 8.28 7.75 1davA14 THR 18 HA -0.01 0.15 0.40 -0.75 4.39 4.17 1davA14 THR 18 HB -0.01 -0.02 0.01 -0.04 4.32 4.25 1davA14 THR 18 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 1davA14 ASP 19 H -0.01 0.26 -0.70 -0.55 8.40 7.40 1davA14 ASP 19 HA -0.01 0.18 0.77 -0.75 4.63 4.82 1davA14 ASP 19 HB2 -0.02 0.07 0.21 -0.04 2.71 2.93 1davA14 ASP 19 HB3 -0.02 -0.05 0.25 -0.04 2.70 2.84 1davA14 ALA 20 H -0.00 0.80 -0.34 -0.55 8.40 8.31 1davA14 ALA 20 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1davA14 ALA 20 HB3 0.00 0.00 0.15 -0.04 1.41 1.53 1davA14 VAL 21 H 0.00 0.20 -0.26 -0.55 8.24 7.63 1davA14 VAL 21 HA 0.01 0.11 0.35 -0.75 4.13 3.85 1davA14 VAL 21 HB 0.01 -0.04 0.12 -0.04 2.12 2.16 1davA14 VAL 21 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1davA14 VAL 21 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1davA14 ALA 22 H 0.01 0.07 -0.15 -0.55 8.40 7.78 1davA14 ALA 22 HA 0.03 0.11 0.41 -0.75 4.34 4.14 1davA14 ALA 22 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1davA14 LEU 23 H 0.01 0.68 -0.05 -0.55 8.37 8.47 1davA14 LEU 23 HA 0.03 0.00 0.31 -0.75 4.35 3.94 1davA14 LEU 23 HB2 -0.04 -0.10 0.02 -0.04 1.64 1.48 1davA14 LEU 23 HB3 -0.00 0.13 0.15 -0.04 1.64 1.88 1davA14 LEU 23 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 1davA14 LEU 23 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1davA14 LEU 23 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1davA14 LYS 24 H 0.03 1.07 -0.07 -0.55 8.42 8.90 1davA14 LYS 24 HA 0.04 -0.05 0.39 -0.75 4.32 3.95 1davA14 LYS 24 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 1davA14 LYS 24 HB3 0.02 0.14 0.16 -0.04 1.79 2.07 1davA14 LYS 24 HG2 0.02 -0.00 -0.08 -0.04 1.46 1.36 1davA14 LYS 24 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1davA14 LYS 24 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1davA14 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1davA14 LYS 24 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1davA14 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1davA14 ARG 25 H 0.05 0.37 -0.31 -0.55 8.46 8.02 1davA14 ARG 25 HA 0.03 0.01 0.44 -0.75 4.34 4.07 1davA14 ARG 25 HB2 0.06 0.13 0.16 -0.04 1.90 2.20 1davA14 ARG 25 HB3 0.03 -0.11 0.08 -0.04 1.80 1.76 1davA14 ARG 25 HG2 0.03 0.31 0.17 -0.04 1.67 2.14 1davA14 ARG 25 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 1davA14 ARG 25 HD2 0.02 -0.08 -0.13 -0.04 3.22 2.99 1davA14 ARG 25 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1davA14 TYR 26 H 0.17 0.40 -0.09 -0.55 8.29 8.23 1davA14 TYR 26 HA -0.00 0.11 0.66 -0.75 4.56 4.58 1davA14 TYR 26 HB2 -0.00 -0.08 -0.00 -0.04 3.06 2.93 1davA14 TYR 26 HB3 0.00 0.03 0.17 -0.04 2.98 3.15 1davA14 TYR 26 HD2 -0.00 0.02 -0.25 -0.04 7.15 6.88 1davA14 TYR 26 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1davA14 VAL 27 H 0.15 0.65 -0.03 -0.55 8.24 8.46 1davA14 VAL 27 HA 0.11 0.03 0.50 -0.75 4.13 4.01 1davA14 VAL 27 HB 0.06 0.06 0.13 -0.04 2.12 2.33 1davA14 VAL 27 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.91 1davA14 VAL 27 HG23 0.12 -0.04 -0.15 -0.04 0.95 0.84 1davA14 LEU 28 H 0.03 0.76 0.13 -0.55 8.37 8.75 1davA14 LEU 28 HA 0.00 -0.03 0.39 -0.75 4.35 3.95 1davA14 LEU 28 HB2 0.01 0.22 0.21 -0.04 1.64 2.05 1davA14 LEU 28 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1davA14 LEU 28 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 1davA14 LEU 28 HD13 0.00 -0.01 0.06 -0.04 0.93 0.95 1davA14 LEU 28 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1davA14 ARG 29 H -0.03 0.40 -0.54 -0.55 8.46 7.74 1davA14 ARG 29 HA -0.07 0.09 0.33 -0.75 4.34 3.94 1davA14 ARG 29 HB2 -0.05 -0.11 0.04 -0.04 1.90 1.74 1davA14 ARG 29 HB3 -0.03 0.15 0.01 -0.04 1.80 1.89 1davA14 ARG 29 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1davA14 ARG 29 HG3 -0.02 -0.01 -0.21 -0.04 1.67 1.39 1davA14 ARG 29 HD2 -0.03 0.09 -0.14 -0.04 3.22 3.10 1davA14 ARG 29 HD3 -0.05 -0.01 -0.63 -0.04 3.22 2.49 1davA14 SER 30 H -0.10 0.14 0.07 -0.55 8.46 8.02 1davA14 SER 30 HA -0.30 0.21 1.01 -0.75 4.49 4.66 1davA14 SER 30 HB2 -0.13 -0.03 0.21 -0.04 3.95 3.96 1davA14 SER 30 HB3 -0.15 0.00 0.12 -0.04 3.93 3.86 1davA14 GLY 31 H -0.07 0.11 0.00 -0.55 8.43 7.93 1davA14 GLY 31 HA2 -0.03 0.18 0.81 -0.51 4.01 4.46 1davA14 GLY 31 HA3 -0.02 -0.01 0.20 -0.51 4.01 3.67 1davA14 ILE 32 H 0.01 0.06 0.04 -0.55 8.25 7.81 1davA14 ILE 32 HA 0.03 0.06 0.38 -0.75 4.18 3.90 1davA14 ILE 32 HB 0.04 0.01 0.05 -0.04 1.89 1.95 1davA14 ILE 32 HG12 0.06 0.10 -0.21 -0.04 1.49 1.39 1davA14 ILE 32 HG13 0.03 -0.02 0.08 -0.04 1.21 1.26 1davA14 ILE 32 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 1davA14 ILE 32 HD13 0.04 0.03 0.03 -0.04 0.88 0.94 1davA14 SER 33 H 0.03 0.12 0.14 -0.55 8.46 8.21 1davA14 SER 33 HA 0.05 0.20 0.86 -0.75 4.49 4.84 1davA14 SER 33 HB2 0.02 0.00 0.00 -0.04 3.95 3.94 1davA14 SER 33 HB3 0.02 0.07 0.05 -0.04 3.93 4.02 1davA14 ILE 34 H 0.08 0.32 0.18 -0.55 8.25 8.28 1davA14 ILE 34 HA 0.01 0.32 0.71 -0.75 4.18 4.47 1davA14 ILE 34 HB -0.03 -0.09 0.12 -0.04 1.89 1.85 1davA14 ILE 34 HG12 0.08 0.06 -0.18 -0.04 1.49 1.40 1davA14 ILE 34 HG13 0.02 -0.08 -0.17 -0.04 1.21 0.94 1davA14 ILE 34 HG23 0.06 0.04 -0.54 -0.04 0.93 0.44 1davA14 ILE 34 HD13 -0.31 0.00 -0.28 -0.04 0.88 0.25 1davA14 ASN 35 H -0.02 0.37 0.13 -0.55 8.53 8.46 1davA14 ASN 35 HA -0.01 0.10 0.46 -0.75 4.76 4.55 1davA14 ASN 35 HB2 -0.04 0.02 0.16 -0.04 2.88 2.97 1davA14 ASN 35 HB3 -0.03 -0.06 0.12 -0.04 2.79 2.78 1davA14 ASN 35 HD21 -0.00 0.08 -0.15 -0.04 7.03 6.91 1davA14 ASN 35 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.55 1davA14 THR 36 H 0.01 0.79 0.21 -0.55 8.28 8.73 1davA14 THR 36 HA -0.12 0.07 0.59 -0.75 4.39 4.17 1davA14 THR 36 HB -0.02 0.01 -0.03 -0.04 4.32 4.25 1davA14 THR 36 HG23 0.20 0.01 -0.01 -0.04 1.22 1.38 1davA14 ASP 37 H -0.04 0.04 -0.74 -0.55 8.40 7.11 1davA14 ASP 37 HA -0.02 0.23 0.69 -0.75 4.63 4.77 1davA14 ASP 37 HB2 -0.03 -0.08 0.06 -0.04 2.71 2.62 1davA14 ASP 37 HB3 -0.03 0.06 -0.05 -0.04 2.70 2.64 1davA14 ASN 38 H -0.11 0.11 0.05 -0.55 8.53 8.03 1davA14 ASN 38 HA -0.17 0.37 0.94 -0.75 4.76 5.15 1davA14 ASN 38 HB2 -0.38 0.00 0.19 -0.04 2.88 2.65 1davA14 ASN 38 HB3 -0.14 0.10 0.04 -0.04 2.79 2.75 1davA14 ASN 38 HD21 -0.11 0.16 0.10 -0.04 7.03 7.15 1davA14 ASN 38 HD22 -0.06 0.06 0.04 -0.04 7.74 7.74 1davA14 ALA 39 H -0.14 0.03 -0.15 -0.55 8.40 7.59 1davA14 ALA 39 HA -0.19 0.14 0.67 -0.75 4.34 4.20 1davA14 ALA 39 HB3 -0.14 0.07 0.16 -0.04 1.41 1.46 1davA14 ASP 40 H -0.09 0.11 -0.21 -0.55 8.40 7.66 1davA14 ASP 40 HA -0.02 -0.01 0.65 -0.75 4.63 4.49 1davA14 ASP 40 HB2 -0.01 0.33 0.11 -0.04 2.71 3.10 1davA14 ASP 40 HB3 -0.01 0.15 0.04 -0.04 2.70 2.83 1davA14 LEU 41 H 0.02 -0.15 0.15 -0.55 8.37 7.85 1davA14 LEU 41 HA 0.00 0.34 0.88 -0.75 4.35 4.81 1davA14 LEU 41 HB2 0.11 -0.09 0.01 -0.04 1.64 1.63 1davA14 LEU 41 HB3 0.08 0.06 0.00 -0.04 1.64 1.74 1davA14 LEU 41 HG 0.39 0.02 -0.13 -0.04 1.64 1.88 1davA14 LEU 41 HD13 -0.09 0.02 -0.33 -0.04 0.93 0.48 1davA14 LEU 41 HD23 0.08 -0.06 -0.40 -0.04 0.89 0.47 1davA14 ASN 42 H 0.04 -0.04 0.15 -0.55 8.53 8.14 1davA14 ASN 42 HA 0.03 0.25 0.55 -0.75 4.76 4.83 1davA14 ASN 42 HB2 0.03 -0.03 -0.02 -0.04 2.88 2.82 1davA14 ASN 42 HB3 0.03 0.04 0.14 -0.04 2.79 2.96 1davA14 ASN 42 HD21 0.05 -0.02 0.03 -0.04 7.03 7.05 1davA14 ASN 42 HD22 0.07 0.07 -0.04 -0.04 7.74 7.81 1davA14 GLU 43 H 0.02 -0.05 -0.68 -0.55 8.60 7.34 1davA14 GLU 43 HA 0.02 0.05 0.12 -0.75 4.29 3.73 1davA14 GLU 43 HB2 0.01 0.24 -0.10 -0.04 2.09 2.21 1davA14 GLU 43 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 1davA14 GLU 43 HG2 0.01 0.02 -0.07 -0.04 2.34 2.25 1davA14 GLU 43 HG3 0.00 0.06 -0.26 -0.04 2.34 2.10 1davA14 ASP 44 H 0.03 -0.26 -0.11 -0.55 8.40 7.51 1davA14 ASP 44 HA 0.04 0.39 0.93 -0.75 4.63 5.23 1davA14 ASP 44 HB2 0.04 -0.00 -0.03 -0.04 2.71 2.67 1davA14 ASP 44 HB3 0.03 0.14 -0.11 -0.04 2.70 2.72 1davA14 GLY 45 H 0.03 -0.15 -0.06 -0.55 8.43 7.70 1davA14 GLY 45 HA2 0.12 0.15 0.26 -0.51 4.01 4.03 1davA14 GLY 45 HA3 0.16 0.24 0.65 -0.51 4.01 4.55 1davA14 ARG 46 H -0.01 0.04 -0.21 -0.55 8.46 7.73 1davA14 ARG 46 HA -0.09 0.39 0.60 -0.75 4.34 4.48 1davA14 ARG 46 HB2 -0.14 -0.11 -0.02 -0.04 1.90 1.60 1davA14 ARG 46 HB3 -0.12 0.02 -0.06 -0.04 1.80 1.60 1davA14 ARG 46 HG2 -0.35 -0.01 -0.14 -0.04 1.67 1.13 1davA14 ARG 46 HG3 -0.36 0.31 -0.31 -0.04 1.67 1.27 1davA14 ARG 46 HD2 -0.72 -0.02 -0.16 -0.04 3.22 2.28 1davA14 ARG 46 HD3 -2.25 0.09 -0.23 -0.04 3.22 0.80 1davA14 VAL 47 H -0.02 0.27 -0.11 -0.55 8.24 7.82 1davA14 VAL 47 HA 0.02 -0.00 0.74 -0.75 4.13 4.14 1davA14 VAL 47 HB 0.01 -0.08 -0.01 -0.04 2.12 2.00 1davA14 VAL 47 HG13 0.02 0.09 -0.33 -0.04 0.97 0.71 1davA14 VAL 47 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1davA14 ASN 48 H 0.02 0.08 -0.06 -0.55 8.53 8.03 1davA14 ASN 48 HA 0.03 0.19 0.37 -0.75 4.76 4.60 1davA14 ASN 48 HB2 0.03 0.18 0.03 -0.04 2.88 3.07 1davA14 ASN 48 HB3 0.03 0.04 0.05 -0.04 2.79 2.88 1davA14 ASN 48 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1davA14 ASN 48 HD22 0.03 0.02 0.09 -0.04 7.74 7.85 1davA14 SER 49 H 0.02 -0.30 -0.02 -0.55 8.46 7.62 1davA14 SER 49 HA 0.01 0.14 0.29 -0.75 4.49 4.18 1davA14 SER 49 HB2 0.02 0.29 -0.20 -0.04 3.95 4.02 1davA14 SER 49 HB3 0.02 -0.00 -0.10 -0.04 3.93 3.80 1davA14 THR 50 H 0.02 0.08 0.15 -0.55 8.28 7.99 1davA14 THR 50 HA 0.02 0.24 0.59 -0.75 4.39 4.50 1davA14 THR 50 HB 0.02 0.05 0.14 -0.04 4.32 4.49 1davA14 THR 50 HG23 0.04 -0.04 -0.05 -0.04 1.22 1.13 1davA14 ASP 51 H 0.04 -0.13 0.04 -0.55 8.40 7.79 1davA14 ASP 51 HA 0.07 0.21 0.49 -0.75 4.63 4.64 1davA14 ASP 51 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 1davA14 ASP 51 HB3 0.09 0.12 0.14 -0.04 2.70 3.00 1davA14 LEU 52 H 0.03 -0.12 -0.33 -0.55 8.37 7.40 1davA14 LEU 52 HA 0.01 0.04 0.26 -0.75 4.35 3.91 1davA14 LEU 52 HB2 0.01 -0.10 -0.16 -0.04 1.64 1.36 1davA14 LEU 52 HB3 0.01 0.15 -0.05 -0.04 1.64 1.70 1davA14 LEU 52 HG -0.00 -0.11 -0.05 -0.04 1.64 1.44 1davA14 LEU 52 HD13 0.01 0.06 -0.10 -0.04 0.93 0.85 1davA14 LEU 52 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1davA14 GLY 53 H 0.02 0.30 -0.35 -0.55 8.43 7.85 1davA14 GLY 53 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 1davA14 GLY 53 HA3 0.01 0.13 0.22 -0.51 4.01 3.86 1davA14 ILE 54 H 0.04 0.30 -0.15 -0.55 8.25 7.89 1davA14 ILE 54 HA 0.05 0.06 0.33 -0.75 4.18 3.87 1davA14 ILE 54 HB 0.07 0.12 0.20 -0.04 1.89 2.24 1davA14 ILE 54 HG12 0.04 0.04 -0.00 -0.04 1.49 1.52 1davA14 ILE 54 HG13 0.07 -0.04 -0.04 -0.04 1.21 1.16 1davA14 ILE 54 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.93 1davA14 ILE 54 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.67 1davA14 LEU 55 H 0.07 1.03 -0.11 -0.55 8.37 8.83 1davA14 LEU 55 HA 0.08 -0.04 0.46 -0.75 4.35 4.10 1davA14 LEU 55 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1davA14 LEU 55 HB3 -0.06 0.04 0.06 -0.04 1.64 1.63 1davA14 LEU 55 HG 0.36 -0.07 0.01 -0.04 1.64 1.89 1davA14 LEU 55 HD13 0.12 -0.03 -0.22 -0.04 0.93 0.75 1davA14 LEU 55 HD23 0.20 -0.02 0.02 -0.04 0.89 1.05 1davA14 LYS 56 H -0.05 1.02 0.17 -0.55 8.42 9.01 1davA14 LYS 56 HA -0.13 -0.05 0.34 -0.75 4.32 3.72 1davA14 LYS 56 HB2 -0.05 -0.08 0.12 -0.04 1.87 1.82 1davA14 LYS 56 HB3 -0.04 -0.04 0.11 -0.04 1.79 1.78 1davA14 LYS 56 HG2 -0.02 -0.13 -0.10 -0.04 1.46 1.18 1davA14 LYS 56 HG3 -0.03 0.37 -0.12 -0.04 1.46 1.64 1davA14 LYS 56 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 1davA14 LYS 56 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 1davA14 LYS 56 HE2 -0.02 0.07 -0.22 -0.04 2.99 2.78 1davA14 LYS 56 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.82 1davA14 ARG 57 H -0.04 0.12 -1.27 -0.55 8.46 6.71 1davA14 ARG 57 HA -0.03 0.10 0.74 -0.75 4.34 4.40 1davA14 ARG 57 HB2 0.03 0.05 0.22 -0.04 1.90 2.15 1davA14 ARG 57 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.69 1davA14 ARG 57 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1davA14 ARG 57 HG3 0.00 -0.08 -0.23 -0.04 1.67 1.32 1davA14 ARG 57 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1davA14 ARG 57 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1davA14 TYR 58 H 0.04 0.72 0.33 -0.55 8.29 8.83 1davA14 TYR 58 HA -0.05 0.09 0.72 -0.75 4.56 4.57 1davA14 TYR 58 HB2 -0.09 -0.12 0.11 -0.04 3.06 2.93 1davA14 TYR 58 HB3 -0.06 0.20 0.17 -0.04 2.98 3.25 1davA14 TYR 58 HD2 -0.05 -0.04 -0.38 -0.04 7.15 6.63 1davA14 TYR 58 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 1davA14 ILE 59 H -0.93 1.07 0.28 -0.55 8.25 8.13 1davA14 ILE 59 HA -0.49 -0.02 0.34 -0.75 4.18 3.26 1davA14 ILE 59 HB -0.35 -0.06 -0.00 -0.04 1.89 1.44 1davA14 ILE 59 HG12 -0.28 0.10 -0.10 -0.04 1.49 1.17 1davA14 ILE 59 HG13 -0.19 -0.01 -0.33 -0.04 1.21 0.65 1davA14 ILE 59 HG23 -1.47 -0.11 -0.01 -0.04 0.93 -0.70 1davA14 ILE 59 HD13 -0.16 -0.07 -0.37 -0.04 0.88 0.23 1davA14 LEU 60 H -0.15 0.11 -1.12 -0.55 8.37 6.67 1davA14 LEU 60 HA -0.07 0.02 0.30 -0.75 4.35 3.85 1davA14 LEU 60 HB2 -0.05 0.18 -0.04 -0.04 1.64 1.69 1davA14 LEU 60 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1davA14 LEU 60 HG -0.03 -0.05 0.09 -0.04 1.64 1.62 1davA14 LEU 60 HD13 -0.04 0.02 0.10 -0.04 0.93 0.97 1davA14 LEU 60 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 1davA14 LYS 61 H -0.01 0.25 -0.28 -0.55 8.42 7.83 1davA14 LYS 61 HA 0.00 0.10 0.34 -0.75 4.32 4.01 1davA14 LYS 61 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1davA14 LYS 61 HB3 -0.01 0.23 0.23 -0.04 1.79 2.20 1davA14 LYS 61 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 1davA14 LYS 61 HG3 -0.00 -0.16 -0.30 -0.04 1.46 0.96 1davA14 LYS 61 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 1davA14 LYS 61 HD3 0.00 0.02 -0.18 -0.04 1.68 1.49 1davA14 LYS 61 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1davA14 LYS 61 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1davA14 GLU 62 H 0.04 0.11 0.20 -0.55 8.60 8.40 1davA14 GLU 62 HA 0.03 0.08 0.33 -0.75 4.29 3.97 1davA14 GLU 62 HB2 0.13 -0.03 0.28 -0.04 2.09 2.43 1davA14 GLU 62 HB3 0.02 -0.13 0.14 -0.04 1.99 1.98 1davA14 GLU 62 HG2 0.02 0.02 0.15 -0.04 2.34 2.49 1davA14 GLU 62 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1davA14 ILE 63 H 0.16 0.16 -0.68 -0.55 8.25 7.33 1davA14 ILE 63 HA 0.40 -0.20 0.17 -0.75 4.18 3.79 1davA14 ILE 63 HB 0.16 -0.07 -0.01 -0.04 1.89 1.92 1davA14 ILE 63 HG12 0.30 -0.13 -0.18 -0.04 1.49 1.43 1davA14 ILE 63 HG13 0.14 0.04 -0.07 -0.04 1.21 1.28 1davA14 ILE 63 HG23 0.05 0.03 -0.03 -0.04 0.93 0.94 1davA14 ILE 63 HD13 0.07 0.05 -0.31 -0.04 0.88 0.65 1davA14 ASP 64 H -0.10 -0.14 0.12 -0.55 8.40 7.73 1davA14 ASP 64 HA -0.01 -0.02 0.30 -0.75 4.63 4.14 1davA14 ASP 64 HB2 -0.00 0.23 -0.36 -0.04 2.71 2.54 1davA14 ASP 64 HB3 -0.02 -0.09 -0.01 -0.04 2.70 2.54 1davA14 THR 65 H -0.16 -0.02 0.16 -0.55 8.28 7.71 1davA14 THR 65 HA -0.12 0.20 0.82 -0.75 4.39 4.54 1davA14 THR 65 HB -0.07 0.08 -0.15 -0.04 4.32 4.14 1davA14 THR 65 HG23 -0.11 0.01 -0.04 -0.04 1.22 1.03 1davA14 LEU 66 H -0.27 0.06 0.04 -0.55 8.37 7.65 1davA14 LEU 66 HA -0.44 0.02 0.35 -0.75 4.35 3.53 1davA14 LEU 66 HB2 -1.87 -0.08 -0.11 -0.04 1.64 -0.47 1davA14 LEU 66 HB3 -0.82 0.29 -0.13 -0.04 1.64 0.94 1davA14 LEU 66 HG -0.32 0.03 -0.19 -0.04 1.64 1.13 1davA14 LEU 66 HD13 -0.59 -0.01 -0.08 -0.04 0.93 0.20 1davA14 LEU 66 HD23 -0.05 0.03 0.00 -0.04 0.89 0.82 1davA14 PRO 67 HA -0.56 0.15 0.47 -0.51 4.44 3.99 1davA14 PRO 67 HB2 -0.14 0.07 0.20 -0.04 2.28 2.37 1davA14 PRO 67 HB3 -0.18 0.03 0.09 -0.04 2.02 1.91 1davA14 PRO 67 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 1davA14 PRO 67 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 1davA14 PRO 67 HD2 -0.01 0.07 0.09 -0.04 3.68 3.80 1davA14 PRO 67 HD3 -0.09 0.01 0.16 -0.04 3.65 3.69 1davA14 TYR 68 H -0.46 0.65 -0.07 -0.55 8.29 7.86 1davA14 TYR 68 HA -0.02 -0.07 0.21 -0.75 4.56 3.93 1davA14 TYR 68 HB2 -0.00 -0.08 -0.04 -0.04 3.06 2.90 1davA14 TYR 68 HB3 -0.04 0.01 0.07 -0.04 2.98 2.98 1davA14 TYR 68 HD2 -0.07 0.03 -0.08 -0.04 7.15 6.99 1davA14 TYR 68 HE2 -0.04 0.01 0.01 -0.04 6.85 6.78 1davA14 LYS 69 H 0.15 0.09 0.03 -0.55 8.42 8.13 1davA14 LYS 69 HA 0.13 0.02 0.44 -0.75 4.32 4.16 1davA14 LYS 69 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1davA14 LYS 69 HB3 0.02 0.34 0.03 -0.04 1.79 2.14 1davA14 LYS 69 HG2 0.05 -0.11 -0.13 -0.04 1.46 1.22 1davA14 LYS 69 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.30 1davA14 LYS 69 HD2 0.00 0.06 -0.05 -0.04 1.69 1.67 1davA14 LYS 69 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1davA14 LYS 69 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1davA14 LYS 69 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 1davA14 ASN 70 H 0.07 0.16 0.09 -0.55 8.53 8.31 1davA14 ASN 70 HA 0.04 -0.02 0.42 -0.75 4.76 4.45 1davA14 ASN 70 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 1davA14 ASN 70 HB3 0.03 0.04 0.08 -0.04 2.79 2.90 1davA14 ASN 70 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 1davA14 ASN 70 HD22 0.02 0.06 0.03 -0.04 7.74 7.80 1davA14 GLY 71 H 0.03 0.08 0.12 -0.55 8.43 8.12 1davA14 GLY 71 HA2 0.02 0.27 0.63 -0.51 4.01 4.43 1davA14 GLY 71 HA3 0.03 0.03 0.15 -0.51 4.01 3.72