============================================================================= 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 2.638 0.236 6.274 -99.200 -91.000 TYR 26 0.840 5.814 -1.444 -7.856 -99.200 -91.000 TYR 58 0.840 -2.504 0.683 6.508 -99.200 -91.000 TYR 68 0.840 3.990 -4.329 13.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA12 MET 1 H 0.01 0.00 -0.00 -0.55 8.47 7.93 1davA12 MET 1 HA 0.01 -0.07 0.13 -0.75 4.52 3.83 1davA12 MET 1 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 1davA12 MET 1 HB3 0.01 -0.02 0.12 -0.04 2.03 2.10 1davA12 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1davA12 MET 1 HG3 0.01 0.06 0.06 -0.04 2.56 2.65 1davA12 MET 1 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 1davA12 SER 2 H 0.01 0.04 -0.11 -0.55 8.46 7.86 1davA12 SER 2 HA 0.01 0.05 0.39 -0.75 4.49 4.18 1davA12 SER 2 HB2 0.01 0.06 -0.40 -0.04 3.95 3.58 1davA12 SER 2 HB3 0.01 -0.03 0.08 -0.04 3.93 3.96 1davA12 THR 3 H 0.02 0.41 0.16 -0.55 8.28 8.31 1davA12 THR 3 HA 0.02 0.02 0.32 -0.75 4.39 4.00 1davA12 THR 3 HB 0.01 0.16 -0.42 -0.04 4.32 4.04 1davA12 THR 3 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 1davA12 LYS 4 H 0.03 0.11 0.10 -0.55 8.42 8.11 1davA12 LYS 4 HA 0.05 -0.02 0.35 -0.75 4.32 3.94 1davA12 LYS 4 HB2 0.04 0.13 -0.13 -0.04 1.87 1.87 1davA12 LYS 4 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 1davA12 LYS 4 HG2 0.04 0.24 0.05 -0.04 1.46 1.75 1davA12 LYS 4 HG3 0.03 -0.10 0.03 -0.04 1.46 1.39 1davA12 LYS 4 HD2 0.03 -0.05 -0.13 -0.04 1.69 1.49 1davA12 LYS 4 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 1davA12 LYS 4 HE2 0.02 0.05 0.03 -0.04 2.99 3.04 1davA12 LYS 4 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1davA12 LEU 5 H 0.07 0.19 -0.00 -0.55 8.37 8.09 1davA12 LEU 5 HA 0.13 0.18 0.49 -0.75 4.35 4.40 1davA12 LEU 5 HB2 0.06 -0.16 -0.06 -0.04 1.64 1.44 1davA12 LEU 5 HB3 0.05 0.29 -0.57 -0.04 1.64 1.37 1davA12 LEU 5 HG 0.03 -0.09 -0.29 -0.04 1.64 1.24 1davA12 LEU 5 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 1davA12 LEU 5 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 1davA12 TYR 6 H 0.25 0.14 0.02 -0.55 8.29 8.15 1davA12 TYR 6 HA -0.03 0.22 0.90 -0.75 4.56 4.89 1davA12 TYR 6 HB2 -0.20 0.06 -0.15 -0.04 3.06 2.72 1davA12 TYR 6 HB3 -0.12 -0.08 0.07 -0.04 2.98 2.81 1davA12 TYR 6 HD2 0.02 -0.03 0.03 -0.04 7.15 7.13 1davA12 TYR 6 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1davA12 GLY 7 H -0.16 0.13 -0.01 -0.55 8.43 7.85 1davA12 GLY 7 HA2 -0.17 -0.07 -0.22 -0.51 4.01 3.03 1davA12 GLY 7 HA3 -0.33 0.33 0.60 -0.51 4.01 4.10 1davA12 ASP 8 H -0.01 0.04 -0.21 -0.55 8.40 7.67 1davA12 ASP 8 HA 0.03 -0.07 0.20 -0.75 4.63 4.03 1davA12 ASP 8 HB2 0.03 0.14 -0.12 -0.04 2.71 2.72 1davA12 ASP 8 HB3 0.01 0.11 -0.16 -0.04 2.70 2.62 1davA12 VAL 9 H -0.00 -0.01 0.06 -0.55 8.24 7.73 1davA12 VAL 9 HA -0.03 0.26 0.67 -0.75 4.13 4.28 1davA12 VAL 9 HB -0.01 -0.16 0.21 -0.04 2.12 2.12 1davA12 VAL 9 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1davA12 VAL 9 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.82 1davA12 ASN 10 H 0.00 -0.02 0.13 -0.55 8.53 8.10 1davA12 ASN 10 HA 0.01 0.31 0.64 -0.75 4.76 4.98 1davA12 ASN 10 HB2 0.01 0.13 0.01 -0.04 2.88 2.99 1davA12 ASN 10 HB3 0.01 0.04 0.07 -0.04 2.79 2.88 1davA12 ASN 10 HD21 0.01 0.09 0.02 -0.04 7.03 7.10 1davA12 ASN 10 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1davA12 ASP 11 H 0.01 -0.22 -0.32 -0.55 8.40 7.32 1davA12 ASP 11 HA 0.01 -0.08 0.09 -0.75 4.63 3.90 1davA12 ASP 11 HB2 0.01 -0.00 -0.55 -0.04 2.71 2.12 1davA12 ASP 11 HB3 0.01 0.19 0.31 -0.04 2.70 3.17 1davA12 ASP 12 H 0.02 -0.31 -0.03 -0.55 8.40 7.53 1davA12 ASP 12 HA 0.01 0.37 0.92 -0.75 4.63 5.18 1davA12 ASP 12 HB2 0.01 0.11 0.01 -0.04 2.71 2.81 1davA12 ASP 12 HB3 0.01 -0.01 -0.16 -0.04 2.70 2.50 1davA12 GLY 13 H 0.02 -0.33 0.05 -0.55 8.43 7.63 1davA12 GLY 13 HA2 0.03 0.37 0.73 -0.51 4.01 4.63 1davA12 GLY 13 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1davA12 LYS 14 H 0.03 0.22 0.21 -0.55 8.42 8.33 1davA12 LYS 14 HA 0.11 -0.04 0.39 -0.75 4.32 4.02 1davA12 LYS 14 HB2 0.21 0.08 -0.02 -0.04 1.87 2.10 1davA12 LYS 14 HB3 0.20 0.19 0.07 -0.04 1.79 2.22 1davA12 LYS 14 HG2 0.01 -0.15 -0.16 -0.04 1.46 1.12 1davA12 LYS 14 HG3 -0.07 0.05 -0.18 -0.04 1.46 1.21 1davA12 LYS 14 HD2 0.08 0.04 -0.16 -0.04 1.69 1.61 1davA12 LYS 14 HD3 0.07 0.23 -0.59 -0.04 1.68 1.35 1davA12 LYS 14 HE2 -0.01 -0.11 -0.10 -0.04 2.99 2.73 1davA12 LYS 14 HE3 0.00 0.16 -0.07 -0.04 2.99 3.05 1davA12 VAL 15 H 0.13 0.35 -0.07 -0.55 8.24 8.10 1davA12 VAL 15 HA 0.01 -0.11 0.68 -0.75 4.13 3.95 1davA12 VAL 15 HB -0.01 0.06 0.15 -0.04 2.12 2.28 1davA12 VAL 15 HG13 0.11 0.00 0.03 -0.04 0.97 1.07 1davA12 VAL 15 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1davA12 ASN 16 H -0.01 0.11 0.29 -0.55 8.53 8.37 1davA12 ASN 16 HA -0.03 0.21 0.45 -0.75 4.76 4.64 1davA12 ASN 16 HB2 -0.07 -0.03 0.10 -0.04 2.88 2.84 1davA12 ASN 16 HB3 -0.11 0.21 -0.29 -0.04 2.79 2.55 1davA12 ASN 16 HD21 -0.02 -0.01 -0.48 -0.04 7.03 6.48 1davA12 ASN 16 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1davA12 SER 17 H -0.03 0.29 0.11 -0.55 8.46 8.27 1davA12 SER 17 HA -0.01 0.09 0.32 -0.75 4.49 4.12 1davA12 SER 17 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 1davA12 SER 17 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1davA12 THR 18 H -0.02 0.00 -0.66 -0.55 8.28 7.05 1davA12 THR 18 HA -0.01 0.17 0.52 -0.75 4.39 4.32 1davA12 THR 18 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 1davA12 THR 18 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 1davA12 ASP 19 H -0.01 0.45 -0.02 -0.55 8.40 8.28 1davA12 ASP 19 HA -0.00 0.16 0.73 -0.75 4.63 4.77 1davA12 ASP 19 HB2 -0.01 -0.07 0.28 -0.04 2.71 2.87 1davA12 ASP 19 HB3 -0.02 -0.00 0.25 -0.04 2.70 2.89 1davA12 ALA 20 H -0.01 0.39 -0.84 -0.55 8.40 7.40 1davA12 ALA 20 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1davA12 ALA 20 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 1davA12 VAL 21 H 0.00 0.26 -0.12 -0.55 8.24 7.83 1davA12 VAL 21 HA 0.01 0.11 0.36 -0.75 4.13 3.86 1davA12 VAL 21 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 1davA12 VAL 21 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1davA12 VAL 21 HG23 0.01 0.05 0.09 -0.04 0.95 1.05 1davA12 ALA 22 H 0.02 0.10 -0.22 -0.55 8.40 7.75 1davA12 ALA 22 HA 0.04 0.10 0.38 -0.75 4.34 4.11 1davA12 ALA 22 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1davA12 LEU 23 H 0.02 0.08 -0.84 -0.55 8.37 7.08 1davA12 LEU 23 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1davA12 LEU 23 HB2 -0.02 0.18 0.15 -0.04 1.64 1.91 1davA12 LEU 23 HB3 0.00 0.06 0.25 -0.04 1.64 1.92 1davA12 LEU 23 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 1davA12 LEU 23 HD13 -0.12 -0.08 -0.11 -0.04 0.93 0.58 1davA12 LEU 23 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1davA12 LYS 24 H 0.03 0.98 0.21 -0.55 8.42 9.08 1davA12 LYS 24 HA 0.04 -0.00 0.36 -0.75 4.32 3.96 1davA12 LYS 24 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1davA12 LYS 24 HB3 0.02 0.07 0.08 -0.04 1.79 1.93 1davA12 LYS 24 HG2 0.02 0.02 -0.02 -0.04 1.46 1.43 1davA12 LYS 24 HG3 0.02 -0.02 0.11 -0.04 1.46 1.52 1davA12 LYS 24 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 1davA12 LYS 24 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1davA12 LYS 24 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1davA12 LYS 24 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1davA12 ARG 25 H 0.05 0.26 -0.60 -0.55 8.46 7.62 1davA12 ARG 25 HA 0.03 0.07 0.49 -0.75 4.34 4.17 1davA12 ARG 25 HB2 0.05 0.04 0.09 -0.04 1.90 2.03 1davA12 ARG 25 HB3 0.03 -0.07 -0.04 -0.04 1.80 1.69 1davA12 ARG 25 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1davA12 ARG 25 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1davA12 ARG 25 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 1davA12 ARG 25 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 1davA12 TYR 26 H 0.17 0.36 -0.01 -0.55 8.29 8.26 1davA12 TYR 26 HA -0.00 0.10 0.64 -0.75 4.56 4.55 1davA12 TYR 26 HB2 -0.00 0.10 0.19 -0.04 3.06 3.30 1davA12 TYR 26 HB3 0.00 -0.06 0.21 -0.04 2.98 3.09 1davA12 TYR 26 HD2 -0.00 0.03 -0.33 -0.04 7.15 6.81 1davA12 TYR 26 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.71 1davA12 VAL 27 H 0.15 0.90 -0.14 -0.55 8.24 8.60 1davA12 VAL 27 HA 0.17 0.01 0.42 -0.75 4.13 3.97 1davA12 VAL 27 HB 0.06 0.07 0.05 -0.04 2.12 2.26 1davA12 VAL 27 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 1davA12 VAL 27 HG23 0.07 -0.05 -0.20 -0.04 0.95 0.73 1davA12 LEU 28 H 0.04 0.49 -0.05 -0.55 8.37 8.30 1davA12 LEU 28 HA 0.01 -0.03 0.38 -0.75 4.35 3.95 1davA12 LEU 28 HB2 0.02 0.17 0.23 -0.04 1.64 2.03 1davA12 LEU 28 HB3 0.01 0.03 0.06 -0.04 1.64 1.69 1davA12 LEU 28 HG 0.01 -0.02 0.12 -0.04 1.64 1.70 1davA12 LEU 28 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1davA12 LEU 28 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1davA12 ARG 29 H -0.01 0.36 -0.70 -0.55 8.46 7.55 1davA12 ARG 29 HA -0.05 0.07 0.27 -0.75 4.34 3.86 1davA12 ARG 29 HB2 -0.05 -0.11 0.08 -0.04 1.90 1.77 1davA12 ARG 29 HB3 -0.03 0.25 0.03 -0.04 1.80 2.01 1davA12 ARG 29 HG2 -0.03 -0.02 -0.20 -0.04 1.67 1.38 1davA12 ARG 29 HG3 -0.03 0.13 -0.20 -0.04 1.67 1.53 1davA12 ARG 29 HD2 -0.06 -0.25 -0.36 -0.04 3.22 2.51 1davA12 ARG 29 HD3 -0.07 0.03 -0.57 -0.04 3.22 2.56 1davA12 SER 30 H -0.12 0.15 0.07 -0.55 8.46 8.01 1davA12 SER 30 HA -0.46 0.19 0.99 -0.75 4.49 4.45 1davA12 SER 30 HB2 -0.16 -0.02 0.19 -0.04 3.95 3.91 1davA12 SER 30 HB3 -0.20 0.01 0.15 -0.04 3.93 3.84 1davA12 GLY 31 H -0.14 0.08 0.01 -0.55 8.43 7.84 1davA12 GLY 31 HA2 -0.06 0.19 0.84 -0.51 4.01 4.47 1davA12 GLY 31 HA3 -0.05 -0.01 0.19 -0.51 4.01 3.63 1davA12 ILE 32 H -0.04 0.02 0.06 -0.55 8.25 7.73 1davA12 ILE 32 HA 0.01 0.06 0.38 -0.75 4.18 3.87 1davA12 ILE 32 HB 0.03 -0.00 0.06 -0.04 1.89 1.93 1davA12 ILE 32 HG12 0.06 0.13 -0.08 -0.04 1.49 1.55 1davA12 ILE 32 HG13 0.03 -0.02 0.10 -0.04 1.21 1.28 1davA12 ILE 32 HG23 0.11 0.02 -0.08 -0.04 0.93 0.94 1davA12 ILE 32 HD13 0.05 0.02 0.04 -0.04 0.88 0.95 1davA12 SER 33 H 0.03 0.11 0.15 -0.55 8.46 8.20 1davA12 SER 33 HA 0.03 0.20 0.87 -0.75 4.49 4.84 1davA12 SER 33 HB2 0.02 -0.04 0.17 -0.04 3.95 4.05 1davA12 SER 33 HB3 0.02 0.00 -0.02 -0.04 3.93 3.89 1davA12 ILE 34 H 0.07 0.31 0.20 -0.55 8.25 8.28 1davA12 ILE 34 HA 0.04 0.29 0.71 -0.75 4.18 4.46 1davA12 ILE 34 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 1davA12 ILE 34 HG12 0.36 0.06 -0.17 -0.04 1.49 1.69 1davA12 ILE 34 HG13 0.13 -0.07 -0.45 -0.04 1.21 0.77 1davA12 ILE 34 HG23 0.11 -0.00 -0.52 -0.04 0.93 0.47 1davA12 ILE 34 HD13 -0.21 -0.02 -0.19 -0.04 0.88 0.43 1davA12 ASN 35 H 0.01 0.45 0.10 -0.55 8.53 8.54 1davA12 ASN 35 HA 0.01 0.07 0.41 -0.75 4.76 4.49 1davA12 ASN 35 HB2 -0.02 0.24 0.17 -0.04 2.88 3.23 1davA12 ASN 35 HB3 -0.02 -0.10 0.07 -0.04 2.79 2.71 1davA12 ASN 35 HD21 -0.01 0.39 -0.48 -0.04 7.03 6.89 1davA12 ASN 35 HD22 0.00 -0.18 -0.94 -0.04 7.74 6.58 1davA12 THR 36 H 0.04 0.67 0.43 -0.55 8.28 8.87 1davA12 THR 36 HA 0.03 0.05 0.40 -0.75 4.39 4.11 1davA12 THR 36 HB 0.16 0.03 0.08 -0.04 4.32 4.55 1davA12 THR 36 HG23 0.04 0.03 0.07 -0.04 1.22 1.31 1davA12 ASP 37 H -0.01 -0.04 -0.70 -0.55 8.40 7.10 1davA12 ASP 37 HA -0.01 0.12 0.38 -0.75 4.63 4.36 1davA12 ASP 37 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.65 1davA12 ASP 37 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1davA12 ASN 38 H -0.06 0.09 -0.04 -0.55 8.53 7.97 1davA12 ASN 38 HA -0.10 0.33 0.89 -0.75 4.76 5.13 1davA12 ASN 38 HB2 -0.20 -0.02 0.19 -0.04 2.88 2.81 1davA12 ASN 38 HB3 -0.09 0.07 0.05 -0.04 2.79 2.77 1davA12 ASN 38 HD21 -0.13 -0.08 0.07 -0.04 7.03 6.85 1davA12 ASN 38 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.66 1davA12 ALA 39 H -0.07 0.12 -0.54 -0.55 8.40 7.36 1davA12 ALA 39 HA -0.14 -0.02 0.53 -0.75 4.34 3.96 1davA12 ALA 39 HB3 -0.09 -0.00 0.00 -0.04 1.41 1.28 1davA12 ASP 40 H -0.07 0.14 -0.05 -0.55 8.40 7.87 1davA12 ASP 40 HA -0.07 0.08 0.45 -0.75 4.63 4.34 1davA12 ASP 40 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 1davA12 ASP 40 HB3 -0.02 0.19 0.10 -0.04 2.70 2.93 1davA12 LEU 41 H -0.01 -0.01 0.13 -0.55 8.37 7.93 1davA12 LEU 41 HA -0.04 0.24 0.68 -0.75 4.35 4.47 1davA12 LEU 41 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.68 1davA12 LEU 41 HB3 0.07 0.02 0.15 -0.04 1.64 1.84 1davA12 LEU 41 HG -0.21 0.29 -0.67 -0.04 1.64 1.00 1davA12 LEU 41 HD13 -0.72 0.05 -0.28 -0.04 0.93 -0.06 1davA12 LEU 41 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 1davA12 ASN 42 H 0.00 -0.20 0.13 -0.55 8.53 7.92 1davA12 ASN 42 HA 0.02 0.33 0.71 -0.75 4.76 5.06 1davA12 ASN 42 HB2 0.02 -0.13 0.00 -0.04 2.88 2.73 1davA12 ASN 42 HB3 0.03 0.11 0.12 -0.04 2.79 3.01 1davA12 ASN 42 HD21 0.05 0.07 -0.02 -0.04 7.03 7.08 1davA12 ASN 42 HD22 0.09 0.03 -0.10 -0.04 7.74 7.72 1davA12 GLU 43 H -0.00 0.07 -0.00 -0.55 8.60 8.12 1davA12 GLU 43 HA 0.01 0.07 0.26 -0.75 4.29 3.87 1davA12 GLU 43 HB2 0.01 -0.01 -0.39 -0.04 2.09 1.65 1davA12 GLU 43 HB3 0.01 0.09 0.21 -0.04 1.99 2.26 1davA12 GLU 43 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1davA12 GLU 43 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 1davA12 ASP 44 H 0.01 -0.30 -0.24 -0.55 8.40 7.32 1davA12 ASP 44 HA 0.02 0.38 0.93 -0.75 4.63 5.22 1davA12 ASP 44 HB2 0.01 -0.15 -0.10 -0.04 2.71 2.42 1davA12 ASP 44 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1davA12 GLY 45 H -0.00 -0.18 -0.03 -0.55 8.43 7.66 1davA12 GLY 45 HA2 0.03 0.10 0.28 -0.51 4.01 3.91 1davA12 GLY 45 HA3 0.03 0.31 0.76 -0.51 4.01 4.60 1davA12 ARG 46 H -0.07 0.06 -0.40 -0.55 8.46 7.50 1davA12 ARG 46 HA -0.10 0.33 0.45 -0.75 4.34 4.27 1davA12 ARG 46 HB2 -0.24 -0.03 -0.12 -0.04 1.90 1.46 1davA12 ARG 46 HB3 -0.13 -0.00 -0.05 -0.04 1.80 1.58 1davA12 ARG 46 HG2 -0.27 -0.05 -0.13 -0.04 1.67 1.18 1davA12 ARG 46 HG3 -0.24 0.26 -0.01 -0.04 1.67 1.65 1davA12 ARG 46 HD2 -1.04 0.03 -0.23 -0.04 3.22 1.94 1davA12 ARG 46 HD3 -0.77 -0.10 -0.69 -0.04 3.22 1.62 1davA12 VAL 47 H -0.07 0.30 -0.13 -0.55 8.24 7.79 1davA12 VAL 47 HA 0.01 -0.02 0.83 -0.75 4.13 4.19 1davA12 VAL 47 HB 0.00 -0.08 -0.05 -0.04 2.12 1.95 1davA12 VAL 47 HG13 0.01 0.08 -0.43 -0.04 0.97 0.59 1davA12 VAL 47 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 1davA12 ASN 48 H 0.00 0.06 -0.06 -0.55 8.53 7.99 1davA12 ASN 48 HA 0.01 0.24 0.49 -0.75 4.76 4.74 1davA12 ASN 48 HB2 0.01 -0.17 0.10 -0.04 2.88 2.78 1davA12 ASN 48 HB3 0.02 0.12 -0.03 -0.04 2.79 2.86 1davA12 ASN 48 HD21 -0.00 -0.37 -0.25 -0.04 7.03 6.37 1davA12 ASN 48 HD22 0.03 0.34 -0.16 -0.04 7.74 7.90 1davA12 SER 49 H 0.01 -0.31 0.02 -0.55 8.46 7.63 1davA12 SER 49 HA 0.01 0.12 0.24 -0.75 4.49 4.10 1davA12 SER 49 HB2 0.01 -0.03 -0.41 -0.04 3.95 3.48 1davA12 SER 49 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 1davA12 THR 50 H 0.02 0.07 0.14 -0.55 8.28 7.96 1davA12 THR 50 HA 0.02 0.25 0.62 -0.75 4.39 4.53 1davA12 THR 50 HB 0.02 -0.07 0.13 -0.04 4.32 4.36 1davA12 THR 50 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 1davA12 ASP 51 H 0.03 -0.13 0.07 -0.55 8.40 7.81 1davA12 ASP 51 HA 0.07 0.21 0.48 -0.75 4.63 4.64 1davA12 ASP 51 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 1davA12 ASP 51 HB3 0.09 0.10 0.10 -0.04 2.70 2.95 1davA12 LEU 52 H 0.02 -0.14 -0.30 -0.55 8.37 7.40 1davA12 LEU 52 HA 0.01 0.03 0.23 -0.75 4.35 3.86 1davA12 LEU 52 HB2 -0.00 0.04 -0.04 -0.04 1.64 1.59 1davA12 LEU 52 HB3 0.01 -0.14 -0.16 -0.04 1.64 1.30 1davA12 LEU 52 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 1davA12 LEU 52 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.58 1davA12 LEU 52 HD23 0.00 0.05 -0.02 -0.04 0.89 0.88 1davA12 GLY 53 H 0.02 0.19 -0.67 -0.55 8.43 7.43 1davA12 GLY 53 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1davA12 GLY 53 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 1davA12 ILE 54 H 0.04 0.23 0.05 -0.55 8.25 8.02 1davA12 ILE 54 HA 0.05 0.06 0.32 -0.75 4.18 3.86 1davA12 ILE 54 HB 0.07 0.04 0.17 -0.04 1.89 2.13 1davA12 ILE 54 HG12 0.04 0.05 0.01 -0.04 1.49 1.55 1davA12 ILE 54 HG13 0.07 0.05 0.01 -0.04 1.21 1.30 1davA12 ILE 54 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.88 1davA12 ILE 54 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.68 1davA12 LEU 55 H 0.09 0.86 -0.33 -0.55 8.37 8.43 1davA12 LEU 55 HA 0.21 -0.01 0.40 -0.75 4.35 4.20 1davA12 LEU 55 HB2 0.04 0.02 -0.09 -0.04 1.64 1.58 1davA12 LEU 55 HB3 0.00 0.01 -0.00 -0.04 1.64 1.61 1davA12 LEU 55 HG 0.11 -0.14 -0.26 -0.04 1.64 1.31 1davA12 LEU 55 HD13 0.33 0.05 0.02 -0.04 0.93 1.29 1davA12 LEU 55 HD23 0.26 -0.03 -0.03 -0.04 0.89 1.05 1davA12 LYS 56 H -0.03 1.18 0.17 -0.55 8.42 9.19 1davA12 LYS 56 HA -0.13 -0.09 0.46 -0.75 4.32 3.80 1davA12 LYS 56 HB2 -0.05 -0.08 0.15 -0.04 1.87 1.85 1davA12 LYS 56 HB3 -0.04 -0.12 0.17 -0.04 1.79 1.75 1davA12 LYS 56 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.25 1davA12 LYS 56 HG3 -0.02 0.26 -0.11 -0.04 1.46 1.55 1davA12 LYS 56 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 1davA12 LYS 56 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.51 1davA12 LYS 56 HE2 -0.02 0.08 -0.33 -0.04 2.99 2.68 1davA12 LYS 56 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1davA12 ARG 57 H -0.03 0.21 -0.99 -0.55 8.46 7.10 1davA12 ARG 57 HA -0.02 0.11 0.71 -0.75 4.34 4.39 1davA12 ARG 57 HB2 0.02 0.04 -0.18 -0.04 1.90 1.74 1davA12 ARG 57 HB3 0.04 0.01 0.02 -0.04 1.80 1.82 1davA12 ARG 57 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.67 1davA12 ARG 57 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 1davA12 ARG 57 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 1davA12 ARG 57 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 1davA12 TYR 58 H 0.04 0.84 0.26 -0.55 8.29 8.88 1davA12 TYR 58 HA -0.04 0.09 0.72 -0.75 4.56 4.58 1davA12 TYR 58 HB2 -0.10 -0.15 0.06 -0.04 3.06 2.83 1davA12 TYR 58 HB3 -0.08 0.19 0.11 -0.04 2.98 3.16 1davA12 TYR 58 HD2 -0.07 -0.07 -0.39 -0.04 7.15 6.59 1davA12 TYR 58 HE2 0.13 0.02 -0.06 -0.04 6.85 6.90 1davA12 ILE 59 H -0.94 0.91 0.24 -0.55 8.25 7.91 1davA12 ILE 59 HA -0.55 -0.02 0.31 -0.75 4.18 3.17 1davA12 ILE 59 HB -0.33 -0.09 -0.06 -0.04 1.89 1.37 1davA12 ILE 59 HG12 -0.25 -0.13 -0.29 -0.04 1.49 0.77 1davA12 ILE 59 HG13 -0.27 -0.02 0.03 -0.04 1.21 0.91 1davA12 ILE 59 HG23 -1.30 -0.06 0.01 -0.04 0.93 -0.46 1davA12 ILE 59 HD13 -0.12 -0.02 -0.27 -0.04 0.88 0.42 1davA12 LEU 60 H -0.16 0.13 -0.92 -0.55 8.37 6.88 1davA12 LEU 60 HA -0.07 0.01 0.26 -0.75 4.35 3.80 1davA12 LEU 60 HB2 -0.05 0.17 -0.06 -0.04 1.64 1.65 1davA12 LEU 60 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 1davA12 LEU 60 HG -0.03 0.01 0.06 -0.04 1.64 1.65 1davA12 LEU 60 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1davA12 LEU 60 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.87 1davA12 LYS 61 H -0.01 0.21 -0.45 -0.55 8.42 7.61 1davA12 LYS 61 HA 0.01 0.11 0.35 -0.75 4.32 4.03 1davA12 LYS 61 HB2 -0.00 0.22 0.24 -0.04 1.87 2.29 1davA12 LYS 61 HB3 0.00 -0.09 -0.25 -0.04 1.79 1.42 1davA12 LYS 61 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1davA12 LYS 61 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 1davA12 LYS 61 HD2 0.01 -0.04 -0.26 -0.04 1.69 1.36 1davA12 LYS 61 HD3 0.02 -0.00 -0.38 -0.04 1.68 1.27 1davA12 LYS 61 HE2 0.00 0.01 -0.05 -0.04 2.99 2.90 1davA12 LYS 61 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1davA12 GLU 62 H 0.04 0.11 0.15 -0.55 8.60 8.35 1davA12 GLU 62 HA 0.04 0.07 0.32 -0.75 4.29 3.97 1davA12 GLU 62 HB2 0.09 0.09 0.32 -0.04 2.09 2.55 1davA12 GLU 62 HB3 0.09 -0.23 0.10 -0.04 1.99 1.91 1davA12 GLU 62 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 1davA12 GLU 62 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1davA12 ILE 63 H 0.16 0.16 -0.79 -0.55 8.25 7.23 1davA12 ILE 63 HA 0.43 -0.18 0.14 -0.75 4.18 3.81 1davA12 ILE 63 HB 0.23 -0.09 -0.05 -0.04 1.89 1.94 1davA12 ILE 63 HG12 0.11 0.08 -0.13 -0.04 1.49 1.51 1davA12 ILE 63 HG13 0.12 0.01 -0.28 -0.04 1.21 1.02 1davA12 ILE 63 HG23 0.06 0.06 -0.06 -0.04 0.93 0.95 1davA12 ILE 63 HD13 0.28 -0.04 -0.35 -0.04 0.88 0.72 1davA12 ASP 64 H -0.04 -0.14 0.12 -0.55 8.40 7.80 1davA12 ASP 64 HA 0.02 -0.07 0.39 -0.75 4.63 4.22 1davA12 ASP 64 HB2 0.03 0.26 0.29 -0.04 2.71 3.24 1davA12 ASP 64 HB3 0.01 0.12 -0.10 -0.04 2.70 2.70 1davA12 THR 65 H -0.09 0.06 0.19 -0.55 8.28 7.90 1davA12 THR 65 HA -0.07 0.17 0.73 -0.75 4.39 4.46 1davA12 THR 65 HB -0.02 0.10 -0.16 -0.04 4.32 4.20 1davA12 THR 65 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1davA12 LEU 66 H -0.12 0.11 0.09 -0.55 8.37 7.90 1davA12 LEU 66 HA -0.12 0.06 0.36 -0.75 4.35 3.89 1davA12 LEU 66 HB2 -1.07 -0.06 -0.06 -0.04 1.64 0.41 1davA12 LEU 66 HB3 -0.90 0.14 -0.43 -0.04 1.64 0.41 1davA12 LEU 66 HG -0.18 -0.02 -0.24 -0.04 1.64 1.16 1davA12 LEU 66 HD13 -0.59 0.00 -0.10 -0.04 0.93 0.20 1davA12 LEU 66 HD23 -0.33 0.04 0.17 -0.04 0.89 0.73 1davA12 PRO 67 HA -0.31 0.11 0.47 -0.51 4.44 4.20 1davA12 PRO 67 HB2 -0.15 0.15 0.19 -0.04 2.28 2.43 1davA12 PRO 67 HB3 -0.14 0.02 0.09 -0.04 2.02 1.95 1davA12 PRO 67 HG2 -0.05 0.08 0.04 -0.04 2.03 2.06 1davA12 PRO 67 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 1davA12 PRO 67 HD2 -0.01 0.10 0.07 -0.04 3.68 3.79 1davA12 PRO 67 HD3 -0.04 0.01 0.17 -0.04 3.65 3.75 1davA12 TYR 68 H 0.09 0.71 -0.10 -0.55 8.29 8.44 1davA12 TYR 68 HA -0.04 -0.05 0.21 -0.75 4.56 3.92 1davA12 TYR 68 HB2 -0.02 -0.02 0.00 -0.04 3.06 2.98 1davA12 TYR 68 HB3 -0.08 0.05 0.12 -0.04 2.98 3.03 1davA12 TYR 68 HD2 -0.06 0.21 0.06 -0.04 7.15 7.32 1davA12 TYR 68 HE2 -0.02 0.02 0.02 -0.04 6.85 6.83 1davA12 LYS 69 H -1.30 -0.00 -0.38 -0.55 8.42 6.18 1davA12 LYS 69 HA -0.01 -0.04 0.37 -0.75 4.32 3.89 1davA12 LYS 69 HB2 -0.58 -0.04 0.07 -0.04 1.87 1.28 1davA12 LYS 69 HB3 -0.30 0.01 0.07 -0.04 1.79 1.54 1davA12 LYS 69 HG2 -0.04 0.06 -0.06 -0.04 1.46 1.37 1davA12 LYS 69 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 1davA12 LYS 69 HD2 -0.10 0.00 -0.06 -0.04 1.69 1.49 1davA12 LYS 69 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1davA12 LYS 69 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1davA12 LYS 69 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1davA12 ASN 70 H 0.01 0.15 0.35 -0.55 8.53 8.50 1davA12 ASN 70 HA -0.03 0.18 0.88 -0.75 4.76 5.03 1davA12 ASN 70 HB2 -0.00 -0.07 0.10 -0.04 2.88 2.87 1davA12 ASN 70 HB3 -0.01 0.14 -0.07 -0.04 2.79 2.82 1davA12 ASN 70 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1davA12 ASN 70 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.64 1davA12 GLY 71 H -0.01 0.22 0.07 -0.55 8.43 8.16 1davA12 GLY 71 HA2 0.00 0.25 0.73 -0.51 4.01 4.48 1davA12 GLY 71 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73