============================================================================= 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 4.992 1.984 6.584 -99.200 -91.000 TYR 26 0.840 5.826 -1.466 -7.591 -99.200 -91.000 TYR 58 0.840 -2.268 0.857 6.684 -99.200 -91.000 TYR 68 0.840 6.750 -5.575 8.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA19 MET 1 H 0.00 0.00 0.07 -0.55 8.47 8.00 1davA19 MET 1 HA 0.00 -0.05 0.15 -0.75 4.52 3.88 1davA19 MET 1 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1davA19 MET 1 HB3 0.00 -0.00 0.06 -0.04 2.03 2.05 1davA19 MET 1 HG2 0.00 -0.01 0.07 -0.04 2.63 2.65 1davA19 MET 1 HG3 0.00 -0.01 0.05 -0.04 2.56 2.55 1davA19 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1davA19 SER 2 H 0.01 0.23 0.15 -0.55 8.46 8.29 1davA19 SER 2 HA 0.01 0.17 0.88 -0.75 4.49 4.79 1davA19 SER 2 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.82 1davA19 SER 2 HB3 0.01 0.11 -0.03 -0.04 3.93 3.97 1davA19 THR 3 H 0.01 0.11 0.10 -0.55 8.28 7.95 1davA19 THR 3 HA 0.01 0.23 0.88 -0.75 4.39 4.76 1davA19 THR 3 HB 0.01 0.02 -0.06 -0.04 4.32 4.26 1davA19 THR 3 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1davA19 LYS 4 H 0.03 0.25 0.11 -0.55 8.42 8.25 1davA19 LYS 4 HA 0.02 0.14 0.89 -0.75 4.32 4.63 1davA19 LYS 4 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 1davA19 LYS 4 HB3 0.01 -0.00 -0.02 -0.04 1.79 1.74 1davA19 LYS 4 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.45 1davA19 LYS 4 HG3 0.01 0.11 0.03 -0.04 1.46 1.57 1davA19 LYS 4 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 1davA19 LYS 4 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 1davA19 LYS 4 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1davA19 LYS 4 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1davA19 LEU 5 H 0.05 0.25 0.16 -0.55 8.37 8.28 1davA19 LEU 5 HA 0.12 0.20 0.81 -0.75 4.35 4.72 1davA19 LEU 5 HB2 0.08 -0.08 -0.01 -0.04 1.64 1.59 1davA19 LEU 5 HB3 0.07 0.16 0.04 -0.04 1.64 1.87 1davA19 LEU 5 HG 0.03 -0.06 -0.26 -0.04 1.64 1.31 1davA19 LEU 5 HD13 0.03 0.05 -0.39 -0.04 0.93 0.58 1davA19 LEU 5 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1davA19 TYR 6 H 0.19 0.24 0.06 -0.55 8.29 8.22 1davA19 TYR 6 HA -0.03 0.11 0.76 -0.75 4.56 4.65 1davA19 TYR 6 HB2 -0.10 0.05 -0.20 -0.04 3.06 2.77 1davA19 TYR 6 HB3 -0.18 -0.07 0.18 -0.04 2.98 2.87 1davA19 TYR 6 HD2 -0.17 -0.06 0.10 -0.04 7.15 6.98 1davA19 TYR 6 HE2 -0.14 -0.02 0.02 -0.04 6.85 6.66 1davA19 GLY 7 H -0.09 0.05 0.11 -0.55 8.43 7.95 1davA19 GLY 7 HA2 -0.21 0.18 0.23 -0.51 4.01 3.71 1davA19 GLY 7 HA3 -0.24 0.22 0.90 -0.51 4.01 4.39 1davA19 ASP 8 H -0.03 0.12 -0.02 -0.55 8.40 7.93 1davA19 ASP 8 HA -0.02 -0.03 0.30 -0.75 4.63 4.13 1davA19 ASP 8 HB2 0.01 0.13 -0.11 -0.04 2.71 2.69 1davA19 ASP 8 HB3 -0.01 0.02 -0.10 -0.04 2.70 2.58 1davA19 VAL 9 H -0.04 0.25 0.00 -0.55 8.24 7.91 1davA19 VAL 9 HA -0.06 0.05 0.52 -0.75 4.13 3.89 1davA19 VAL 9 HB -0.04 -0.07 0.23 -0.04 2.12 2.19 1davA19 VAL 9 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 1davA19 VAL 9 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.73 1davA19 ASN 10 H -0.02 0.04 0.07 -0.55 8.53 8.07 1davA19 ASN 10 HA -0.00 0.35 0.82 -0.75 4.76 5.17 1davA19 ASN 10 HB2 -0.00 0.12 0.17 -0.04 2.88 3.13 1davA19 ASN 10 HB3 -0.00 0.04 0.07 -0.04 2.79 2.86 1davA19 ASN 10 HD21 -0.01 0.07 0.05 -0.04 7.03 7.10 1davA19 ASN 10 HD22 -0.01 0.04 0.02 -0.04 7.74 7.76 1davA19 ASP 11 H -0.01 0.06 -0.85 -0.55 8.40 7.05 1davA19 ASP 11 HA 0.00 -0.05 0.08 -0.75 4.63 3.91 1davA19 ASP 11 HB2 0.00 0.00 -0.16 -0.04 2.71 2.52 1davA19 ASP 11 HB3 0.00 0.20 -0.16 -0.04 2.70 2.70 1davA19 ASP 12 H -0.00 -0.27 -0.35 -0.55 8.40 7.24 1davA19 ASP 12 HA 0.00 0.33 0.76 -0.75 4.63 4.97 1davA19 ASP 12 HB2 -0.00 0.12 -0.04 -0.04 2.71 2.74 1davA19 ASP 12 HB3 -0.01 -0.25 0.07 -0.04 2.70 2.47 1davA19 GLY 13 H 0.00 -0.20 0.08 -0.55 8.43 7.76 1davA19 GLY 13 HA2 0.02 0.21 0.48 -0.51 4.01 4.21 1davA19 GLY 13 HA3 0.01 0.11 0.23 -0.51 4.01 3.86 1davA19 LYS 14 H -0.01 0.16 0.21 -0.55 8.42 8.22 1davA19 LYS 14 HA 0.03 0.04 -0.07 -0.75 4.32 3.57 1davA19 LYS 14 HB2 0.07 0.01 0.05 -0.04 1.87 1.97 1davA19 LYS 14 HB3 0.18 0.13 0.07 -0.04 1.79 2.13 1davA19 LYS 14 HG2 -0.04 -0.18 -0.30 -0.04 1.46 0.90 1davA19 LYS 14 HG3 -0.15 0.03 -0.21 -0.04 1.46 1.09 1davA19 LYS 14 HD2 -0.08 0.02 -0.10 -0.04 1.69 1.49 1davA19 LYS 14 HD3 0.11 0.23 -0.30 -0.04 1.68 1.68 1davA19 LYS 14 HE2 0.02 0.06 -0.11 -0.04 2.99 2.92 1davA19 LYS 14 HE3 -0.03 -0.15 -0.17 -0.04 2.99 2.60 1davA19 VAL 15 H -0.00 0.35 0.12 -0.55 8.24 8.16 1davA19 VAL 15 HA -0.06 -0.05 1.01 -0.75 4.13 4.28 1davA19 VAL 15 HB -0.10 0.04 0.01 -0.04 2.12 2.03 1davA19 VAL 15 HG13 -0.08 0.04 0.22 -0.04 0.97 1.11 1davA19 VAL 15 HG23 -0.13 -0.02 -0.23 -0.04 0.95 0.53 1davA19 ASN 16 H -0.05 0.10 0.12 -0.55 8.53 8.15 1davA19 ASN 16 HA -0.05 0.26 0.58 -0.75 4.76 4.79 1davA19 ASN 16 HB2 -0.07 -0.02 0.13 -0.04 2.88 2.89 1davA19 ASN 16 HB3 -0.10 0.17 -0.25 -0.04 2.79 2.56 1davA19 ASN 16 HD21 -0.07 -0.06 -0.56 -0.04 7.03 6.30 1davA19 ASN 16 HD22 -0.06 0.08 -0.18 -0.04 7.74 7.54 1davA19 SER 17 H -0.04 0.30 0.12 -0.55 8.46 8.29 1davA19 SER 17 HA -0.02 0.07 0.34 -0.75 4.49 4.12 1davA19 SER 17 HB2 -0.02 0.06 0.12 -0.04 3.95 4.06 1davA19 SER 17 HB3 -0.03 0.04 0.08 -0.04 3.93 3.98 1davA19 THR 18 H -0.04 -0.01 -0.68 -0.55 8.28 7.00 1davA19 THR 18 HA -0.02 0.18 0.47 -0.75 4.39 4.27 1davA19 THR 18 HB -0.04 -0.09 -0.02 -0.04 4.32 4.13 1davA19 THR 18 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1davA19 ASP 19 H -0.03 0.42 -0.04 -0.55 8.40 8.20 1davA19 ASP 19 HA -0.02 0.27 0.97 -0.75 4.63 5.10 1davA19 ASP 19 HB2 -0.04 -0.05 0.26 -0.04 2.71 2.84 1davA19 ASP 19 HB3 -0.03 -0.06 0.27 -0.04 2.70 2.83 1davA19 ALA 20 H -0.02 0.38 -0.51 -0.55 8.40 7.71 1davA19 ALA 20 HA -0.02 0.02 0.31 -0.75 4.34 3.89 1davA19 ALA 20 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1davA19 VAL 21 H -0.01 0.16 -0.50 -0.55 8.24 7.34 1davA19 VAL 21 HA 0.00 0.12 0.37 -0.75 4.13 3.87 1davA19 VAL 21 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 1davA19 VAL 21 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1davA19 VAL 21 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1davA19 ALA 22 H 0.00 0.16 -0.09 -0.55 8.40 7.92 1davA19 ALA 22 HA 0.03 0.10 0.39 -0.75 4.34 4.10 1davA19 ALA 22 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 1davA19 LEU 23 H 0.00 0.24 -0.61 -0.55 8.37 7.45 1davA19 LEU 23 HA 0.01 0.03 0.36 -0.75 4.35 4.00 1davA19 LEU 23 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 1davA19 LEU 23 HB3 -0.01 0.12 0.07 -0.04 1.64 1.78 1davA19 LEU 23 HG -0.05 -0.00 -0.06 -0.04 1.64 1.49 1davA19 LEU 23 HD13 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1davA19 LEU 23 HD23 -0.03 0.06 -0.11 -0.04 0.89 0.77 1davA19 LYS 24 H 0.02 0.90 0.06 -0.55 8.42 8.84 1davA19 LYS 24 HA 0.03 0.02 0.39 -0.75 4.32 4.01 1davA19 LYS 24 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 1davA19 LYS 24 HB3 0.02 0.09 0.13 -0.04 1.79 1.98 1davA19 LYS 24 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1davA19 LYS 24 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1davA19 LYS 24 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1davA19 LYS 24 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1davA19 LYS 24 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1davA19 LYS 24 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 1davA19 ARG 25 H 0.04 0.35 -0.40 -0.55 8.46 7.90 1davA19 ARG 25 HA 0.02 0.07 0.42 -0.75 4.34 4.10 1davA19 ARG 25 HB2 0.04 0.06 0.09 -0.04 1.90 2.05 1davA19 ARG 25 HB3 0.03 -0.09 -0.00 -0.04 1.80 1.69 1davA19 ARG 25 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1davA19 ARG 25 HG3 0.02 -0.00 -0.00 -0.04 1.67 1.64 1davA19 ARG 25 HD2 0.02 0.17 -0.02 -0.04 3.22 3.35 1davA19 ARG 25 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1davA19 TYR 26 H 0.16 0.30 -0.47 -0.55 8.29 7.74 1davA19 TYR 26 HA -0.01 -0.10 0.53 -0.75 4.56 4.23 1davA19 TYR 26 HB2 -0.01 0.08 0.05 -0.04 3.06 3.13 1davA19 TYR 26 HB3 -0.01 0.08 0.17 -0.04 2.98 3.18 1davA19 TYR 26 HD2 -0.01 0.03 -0.34 -0.04 7.15 6.79 1davA19 TYR 26 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1davA19 VAL 27 H 0.15 0.74 0.03 -0.55 8.24 8.61 1davA19 VAL 27 HA 0.13 0.06 0.39 -0.75 4.13 3.95 1davA19 VAL 27 HB 0.05 0.03 0.08 -0.04 2.12 2.25 1davA19 VAL 27 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 1davA19 VAL 27 HG23 0.09 -0.06 -0.15 -0.04 0.95 0.78 1davA19 LEU 28 H 0.03 0.46 -0.17 -0.55 8.37 8.15 1davA19 LEU 28 HA 0.00 -0.01 0.34 -0.75 4.35 3.92 1davA19 LEU 28 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1davA19 LEU 28 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.53 1davA19 LEU 28 HG -0.00 -0.00 0.05 -0.04 1.64 1.65 1davA19 LEU 28 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1davA19 LEU 28 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1davA19 ARG 29 H -0.06 0.08 -0.44 -0.55 8.46 7.48 1davA19 ARG 29 HA -0.06 0.23 0.74 -0.75 4.34 4.49 1davA19 ARG 29 HB2 -0.07 -0.08 0.05 -0.04 1.90 1.76 1davA19 ARG 29 HB3 -0.04 0.06 0.05 -0.04 1.80 1.82 1davA19 ARG 29 HG2 -0.03 0.03 -0.09 -0.04 1.67 1.54 1davA19 ARG 29 HG3 -0.03 -0.07 -0.61 -0.04 1.67 0.92 1davA19 ARG 29 HD2 -0.05 0.17 0.17 -0.04 3.22 3.46 1davA19 ARG 29 HD3 -0.05 -0.08 0.10 -0.04 3.22 3.15 1davA19 SER 30 H -0.12 -0.05 0.16 -0.55 8.46 7.90 1davA19 SER 30 HA -0.44 0.02 0.38 -0.75 4.49 3.70 1davA19 SER 30 HB2 -0.26 -0.07 0.26 -0.04 3.95 3.84 1davA19 SER 30 HB3 -0.44 0.17 0.48 -0.04 3.93 4.10 1davA19 GLY 31 H -0.09 0.08 0.26 -0.55 8.43 8.14 1davA19 GLY 31 HA2 -0.05 0.22 0.84 -0.51 4.01 4.51 1davA19 GLY 31 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.79 1davA19 ILE 32 H -0.03 -0.04 0.02 -0.55 8.25 7.65 1davA19 ILE 32 HA 0.02 0.11 0.45 -0.75 4.18 4.00 1davA19 ILE 32 HB 0.04 -0.01 -0.03 -0.04 1.89 1.84 1davA19 ILE 32 HG12 0.06 0.08 -0.02 -0.04 1.49 1.57 1davA19 ILE 32 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 1davA19 ILE 32 HG23 0.16 -0.00 -0.27 -0.04 0.93 0.78 1davA19 ILE 32 HD13 0.04 0.01 0.05 -0.04 0.88 0.94 1davA19 SER 33 H 0.04 0.15 0.13 -0.55 8.46 8.23 1davA19 SER 33 HA 0.05 0.23 1.01 -0.75 4.49 5.02 1davA19 SER 33 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 1davA19 SER 33 HB3 0.02 0.00 -0.01 -0.04 3.93 3.91 1davA19 ILE 34 H 0.08 0.26 0.18 -0.55 8.25 8.21 1davA19 ILE 34 HA 0.02 0.39 0.75 -0.75 4.18 4.58 1davA19 ILE 34 HB -0.04 -0.10 0.16 -0.04 1.89 1.87 1davA19 ILE 34 HG12 0.25 0.08 -0.20 -0.04 1.49 1.59 1davA19 ILE 34 HG13 0.04 -0.20 -0.30 -0.04 1.21 0.70 1davA19 ILE 34 HG23 0.05 0.01 -0.41 -0.04 0.93 0.54 1davA19 ILE 34 HD13 -0.52 0.00 -0.23 -0.04 0.88 0.10 1davA19 ASN 35 H -0.03 0.37 0.17 -0.55 8.53 8.49 1davA19 ASN 35 HA -0.00 0.16 0.55 -0.75 4.76 4.71 1davA19 ASN 35 HB2 -0.02 -0.05 0.15 -0.04 2.88 2.92 1davA19 ASN 35 HB3 -0.02 0.17 0.17 -0.04 2.79 3.06 1davA19 ASN 35 HD21 -0.07 -0.10 -0.35 -0.04 7.03 6.46 1davA19 ASN 35 HD22 -0.12 -0.04 -0.55 -0.04 7.74 6.99 1davA19 THR 36 H 0.03 0.44 -0.86 -0.55 8.28 7.34 1davA19 THR 36 HA -0.03 0.00 0.24 -0.75 4.39 3.85 1davA19 THR 36 HB 0.22 0.01 0.02 -0.04 4.32 4.53 1davA19 THR 36 HG23 0.05 0.04 0.04 -0.04 1.22 1.31 1davA19 ASP 37 H -0.00 0.00 -0.73 -0.55 8.40 7.12 1davA19 ASP 37 HA 0.00 0.05 0.31 -0.75 4.63 4.23 1davA19 ASP 37 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 1davA19 ASP 37 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 1davA19 ASN 38 H -0.05 0.14 -0.03 -0.55 8.53 8.04 1davA19 ASN 38 HA -0.09 0.28 0.92 -0.75 4.76 5.11 1davA19 ASN 38 HB2 -0.19 -0.02 0.22 -0.04 2.88 2.86 1davA19 ASN 38 HB3 0.06 0.05 0.07 -0.04 2.79 2.92 1davA19 ASN 38 HD21 0.07 -0.01 0.16 -0.04 7.03 7.21 1davA19 ASN 38 HD22 0.03 -0.01 0.07 -0.04 7.74 7.79 1davA19 ALA 39 H -0.12 0.44 -0.53 -0.55 8.40 7.64 1davA19 ALA 39 HA -0.22 -0.03 0.72 -0.75 4.34 4.06 1davA19 ALA 39 HB3 -0.16 0.02 -0.23 -0.04 1.41 1.01 1davA19 ASP 40 H -0.11 0.19 0.17 -0.55 8.40 8.10 1davA19 ASP 40 HA -0.11 -0.11 -0.06 -0.75 4.63 3.59 1davA19 ASP 40 HB2 -0.02 0.04 0.19 -0.04 2.71 2.88 1davA19 ASP 40 HB3 -0.04 0.21 0.11 -0.04 2.70 2.95 1davA19 LEU 41 H -0.08 -0.15 0.07 -0.55 8.37 7.65 1davA19 LEU 41 HA -0.24 0.21 0.50 -0.75 4.35 4.07 1davA19 LEU 41 HB2 -0.17 -0.07 -0.02 -0.04 1.64 1.34 1davA19 LEU 41 HB3 -0.51 0.02 0.15 -0.04 1.64 1.25 1davA19 LEU 41 HG -0.30 0.18 -0.98 -0.04 1.64 0.50 1davA19 LEU 41 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 1davA19 LEU 41 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.53 1davA19 ASN 42 H -0.02 -0.19 0.10 -0.55 8.53 7.87 1davA19 ASN 42 HA 0.10 0.22 0.35 -0.75 4.76 4.68 1davA19 ASN 42 HB2 0.07 0.06 0.16 -0.04 2.88 3.13 1davA19 ASN 42 HB3 0.09 0.27 -0.06 -0.04 2.79 3.04 1davA19 ASN 42 HD21 0.04 0.14 0.02 -0.04 7.03 7.18 1davA19 ASN 42 HD22 0.02 -0.20 -0.01 -0.04 7.74 7.50 1davA19 GLU 43 H 0.02 0.13 0.07 -0.55 8.60 8.27 1davA19 GLU 43 HA 0.02 0.06 0.30 -0.75 4.29 3.92 1davA19 GLU 43 HB2 0.03 0.13 -0.15 -0.04 2.09 2.06 1davA19 GLU 43 HB3 0.03 0.07 0.19 -0.04 1.99 2.23 1davA19 GLU 43 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1davA19 GLU 43 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.17 1davA19 ASP 44 H 0.01 -0.34 -0.23 -0.55 8.40 7.29 1davA19 ASP 44 HA 0.03 0.40 0.96 -0.75 4.63 5.27 1davA19 ASP 44 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 1davA19 ASP 44 HB3 0.02 0.04 -0.17 -0.04 2.70 2.54 1davA19 GLY 45 H 0.00 -0.20 -0.04 -0.55 8.43 7.64 1davA19 GLY 45 HA2 0.11 0.11 0.31 -0.51 4.01 4.03 1davA19 GLY 45 HA3 0.22 0.34 0.77 -0.51 4.01 4.83 1davA19 ARG 46 H -0.09 0.08 -0.29 -0.55 8.46 7.60 1davA19 ARG 46 HA -0.19 0.26 0.32 -0.75 4.34 3.98 1davA19 ARG 46 HB2 -0.26 0.01 -0.20 -0.04 1.90 1.41 1davA19 ARG 46 HB3 -0.35 0.04 -0.14 -0.04 1.80 1.30 1davA19 ARG 46 HG2 -1.35 0.04 -0.26 -0.04 1.67 0.07 1davA19 ARG 46 HG3 -0.94 -0.12 -0.80 -0.04 1.67 -0.24 1davA19 ARG 46 HD2 -0.19 -0.03 -0.08 -0.04 3.22 2.88 1davA19 ARG 46 HD3 -0.26 0.11 -0.15 -0.04 3.22 2.88 1davA19 VAL 47 H -0.09 0.26 -0.12 -0.55 8.24 7.73 1davA19 VAL 47 HA -0.03 -0.05 0.49 -0.75 4.13 3.78 1davA19 VAL 47 HB -0.06 -0.00 -0.21 -0.04 2.12 1.80 1davA19 VAL 47 HG13 -0.02 -0.04 -0.26 -0.04 0.97 0.61 1davA19 VAL 47 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 1davA19 ASN 48 H -0.00 -0.05 0.06 -0.55 8.53 7.99 1davA19 ASN 48 HA 0.02 0.31 0.71 -0.75 4.76 5.04 1davA19 ASN 48 HB2 0.01 -0.12 0.12 -0.04 2.88 2.86 1davA19 ASN 48 HB3 0.02 0.01 0.01 -0.04 2.79 2.78 1davA19 ASN 48 HD21 0.02 0.11 0.04 -0.04 7.03 7.16 1davA19 ASN 48 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 1davA19 SER 49 H 0.01 -0.32 0.16 -0.55 8.46 7.76 1davA19 SER 49 HA 0.00 0.14 0.32 -0.75 4.49 4.20 1davA19 SER 49 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 1davA19 SER 49 HB3 0.01 0.35 0.09 -0.04 3.93 4.35 1davA19 THR 50 H 0.02 0.07 0.21 -0.55 8.28 8.03 1davA19 THR 50 HA 0.02 0.26 0.72 -0.75 4.39 4.63 1davA19 THR 50 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 1davA19 THR 50 HG23 0.04 0.04 0.02 -0.04 1.22 1.28 1davA19 ASP 51 H 0.02 -0.12 0.10 -0.55 8.40 7.85 1davA19 ASP 51 HA 0.04 0.21 0.41 -0.75 4.63 4.54 1davA19 ASP 51 HB2 -0.00 -0.31 0.11 -0.04 2.71 2.47 1davA19 ASP 51 HB3 -0.01 0.23 -0.01 -0.04 2.70 2.87 1davA19 LEU 52 H 0.00 -0.09 -0.54 -0.55 8.37 7.19 1davA19 LEU 52 HA -0.02 0.08 0.30 -0.75 4.35 3.95 1davA19 LEU 52 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.53 1davA19 LEU 52 HB3 -0.00 -0.08 -0.12 -0.04 1.64 1.39 1davA19 LEU 52 HG -0.00 0.06 -0.24 -0.04 1.64 1.42 1davA19 LEU 52 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1davA19 LEU 52 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1davA19 GLY 53 H 0.01 0.24 -0.40 -0.55 8.43 7.73 1davA19 GLY 53 HA2 0.00 0.07 0.33 -0.51 4.01 3.90 1davA19 GLY 53 HA3 0.02 0.13 0.27 -0.51 4.01 3.91 1davA19 ILE 54 H 0.05 0.32 -0.01 -0.55 8.25 8.06 1davA19 ILE 54 HA 0.10 0.06 0.34 -0.75 4.18 3.92 1davA19 ILE 54 HB 0.09 -0.00 0.18 -0.04 1.89 2.12 1davA19 ILE 54 HG12 0.08 0.00 0.07 -0.04 1.49 1.60 1davA19 ILE 54 HG13 0.11 0.04 0.02 -0.04 1.21 1.34 1davA19 ILE 54 HG23 0.19 -0.01 -0.10 -0.04 0.93 0.96 1davA19 ILE 54 HD13 0.11 -0.00 -0.08 -0.04 0.88 0.87 1davA19 LEU 55 H 0.06 0.67 -0.34 -0.55 8.37 8.21 1davA19 LEU 55 HA 0.00 -0.00 0.50 -0.75 4.35 4.09 1davA19 LEU 55 HB2 -0.02 0.10 0.23 -0.04 1.64 1.90 1davA19 LEU 55 HB3 -0.11 -0.11 0.04 -0.04 1.64 1.43 1davA19 LEU 55 HG 0.00 0.17 0.15 -0.04 1.64 1.92 1davA19 LEU 55 HD13 0.12 -0.06 0.12 -0.04 0.93 1.07 1davA19 LEU 55 HD23 0.15 0.02 0.07 -0.04 0.89 1.08 1davA19 LYS 56 H -0.06 0.74 0.13 -0.55 8.42 8.67 1davA19 LYS 56 HA -0.14 -0.04 0.31 -0.75 4.32 3.69 1davA19 LYS 56 HB2 -0.06 -0.17 0.14 -0.04 1.87 1.73 1davA19 LYS 56 HB3 -0.04 0.11 0.14 -0.04 1.79 1.96 1davA19 LYS 56 HG2 -0.03 0.05 0.02 -0.04 1.46 1.45 1davA19 LYS 56 HG3 -0.05 -0.01 0.13 -0.04 1.46 1.49 1davA19 LYS 56 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.60 1davA19 LYS 56 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 1davA19 LYS 56 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 1davA19 LYS 56 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1davA19 ARG 57 H -0.04 0.10 -1.41 -0.55 8.46 6.55 1davA19 ARG 57 HA -0.00 0.11 0.69 -0.75 4.34 4.38 1davA19 ARG 57 HB2 0.07 0.00 0.10 -0.04 1.90 2.02 1davA19 ARG 57 HB3 0.10 -0.04 0.01 -0.04 1.80 1.84 1davA19 ARG 57 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 1davA19 ARG 57 HG3 0.02 -0.00 -0.09 -0.04 1.67 1.56 1davA19 ARG 57 HD2 0.04 -0.12 -0.37 -0.04 3.22 2.73 1davA19 ARG 57 HD3 0.06 -0.00 -0.08 -0.04 3.22 3.15 1davA19 TYR 58 H 0.08 0.59 0.28 -0.55 8.29 8.69 1davA19 TYR 58 HA 0.02 0.13 0.59 -0.75 4.56 4.54 1davA19 TYR 58 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.95 1davA19 TYR 58 HB3 0.03 0.06 0.14 -0.04 2.98 3.17 1davA19 TYR 58 HD2 0.03 0.05 -0.13 -0.04 7.15 7.07 1davA19 TYR 58 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 1davA19 ILE 59 H -0.79 0.96 0.21 -0.55 8.25 8.09 1davA19 ILE 59 HA -0.33 0.07 0.42 -0.75 4.18 3.58 1davA19 ILE 59 HB -0.32 -0.09 -0.01 -0.04 1.89 1.43 1davA19 ILE 59 HG12 -0.29 -0.17 -0.80 -0.04 1.49 0.18 1davA19 ILE 59 HG13 -0.24 0.08 -0.34 -0.04 1.21 0.67 1davA19 ILE 59 HG23 -1.58 -0.12 0.03 -0.04 0.93 -0.78 1davA19 ILE 59 HD13 -0.13 -0.05 -0.17 -0.04 0.88 0.49 1davA19 LEU 60 H -0.11 0.06 -1.11 -0.55 8.37 6.66 1davA19 LEU 60 HA -0.06 0.06 0.41 -0.75 4.35 4.01 1davA19 LEU 60 HB2 -0.05 0.27 -0.03 -0.04 1.64 1.79 1davA19 LEU 60 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.55 1davA19 LEU 60 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 1davA19 LEU 60 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1davA19 LEU 60 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1davA19 LYS 61 H 0.00 -0.02 -0.04 -0.55 8.42 7.80 1davA19 LYS 61 HA 0.01 0.11 0.34 -0.75 4.32 4.02 1davA19 LYS 61 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1davA19 LYS 61 HB3 -0.00 0.28 -0.07 -0.04 1.79 1.95 1davA19 LYS 61 HG2 0.01 0.07 -0.22 -0.04 1.46 1.28 1davA19 LYS 61 HG3 0.01 0.01 -0.09 -0.04 1.46 1.34 1davA19 LYS 61 HD2 -0.00 -0.07 -0.52 -0.04 1.69 1.06 1davA19 LYS 61 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1davA19 LYS 61 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1davA19 LYS 61 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1davA19 GLU 62 H 0.03 0.06 0.15 -0.55 8.60 8.30 1davA19 GLU 62 HA 0.04 0.15 0.46 -0.75 4.29 4.18 1davA19 GLU 62 HB2 0.04 -0.01 0.16 -0.04 2.09 2.23 1davA19 GLU 62 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 1davA19 GLU 62 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1davA19 GLU 62 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1davA19 ILE 63 H 0.09 -0.09 -0.75 -0.55 8.25 6.95 1davA19 ILE 63 HA 0.36 -0.24 0.29 -0.75 4.18 3.84 1davA19 ILE 63 HB 0.29 -0.01 -0.04 -0.04 1.89 2.09 1davA19 ILE 63 HG12 0.11 0.04 -0.21 -0.04 1.49 1.39 1davA19 ILE 63 HG13 0.18 -0.18 -0.14 -0.04 1.21 1.03 1davA19 ILE 63 HG23 0.07 0.03 -0.08 -0.04 0.93 0.91 1davA19 ILE 63 HD13 0.21 -0.02 0.01 -0.04 0.88 1.03 1davA19 ASP 64 H 0.03 -0.19 0.10 -0.55 8.40 7.79 1davA19 ASP 64 HA -0.01 -0.02 0.27 -0.75 4.63 4.12 1davA19 ASP 64 HB2 0.02 0.25 -0.28 -0.04 2.71 2.66 1davA19 ASP 64 HB3 -0.01 -0.07 0.26 -0.04 2.70 2.84 1davA19 THR 65 H -0.18 -0.05 0.12 -0.55 8.28 7.62 1davA19 THR 65 HA -0.27 -0.05 0.42 -0.75 4.39 3.74 1davA19 THR 65 HB -0.08 0.18 0.51 -0.04 4.32 4.90 1davA19 THR 65 HG23 -0.17 -0.01 0.04 -0.04 1.22 1.04 1davA19 LEU 66 H -0.38 -0.00 0.14 -0.55 8.37 7.58 1davA19 LEU 66 HA 0.04 0.12 0.32 -0.75 4.35 4.07 1davA19 LEU 66 HB2 0.13 0.05 0.03 -0.04 1.64 1.81 1davA19 LEU 66 HB3 0.11 -0.02 0.13 -0.04 1.64 1.82 1davA19 LEU 66 HG 0.07 0.01 -0.04 -0.04 1.64 1.64 1davA19 LEU 66 HD13 -0.71 0.00 0.09 -0.04 0.93 0.28 1davA19 LEU 66 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 1davA19 PRO 67 HA 0.03 0.20 0.46 -0.51 4.44 4.62 1davA19 PRO 67 HB2 0.03 -0.01 0.19 -0.04 2.28 2.45 1davA19 PRO 67 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 1davA19 PRO 67 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 1davA19 PRO 67 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 1davA19 PRO 67 HD2 0.10 0.03 0.11 -0.04 3.68 3.88 1davA19 PRO 67 HD3 0.07 0.14 0.15 -0.04 3.65 3.97 1davA19 TYR 68 H 0.16 0.65 -0.38 -0.55 8.29 8.18 1davA19 TYR 68 HA 0.03 -0.04 0.30 -0.75 4.56 4.09 1davA19 TYR 68 HB2 0.04 -0.04 0.07 -0.04 3.06 3.09 1davA19 TYR 68 HB3 0.00 0.04 0.17 -0.04 2.98 3.15 1davA19 TYR 68 HD2 0.03 -0.00 -0.00 -0.04 7.15 7.13 1davA19 TYR 68 HE2 0.03 0.00 -0.02 -0.04 6.85 6.81 1davA19 LYS 69 H 0.05 0.29 0.39 -0.55 8.42 8.60 1davA19 LYS 69 HA -0.28 0.04 0.45 -0.75 4.32 3.77 1davA19 LYS 69 HB2 -0.04 0.16 -0.22 -0.04 1.87 1.72 1davA19 LYS 69 HB3 -0.06 -0.11 0.08 -0.04 1.79 1.66 1davA19 LYS 69 HG2 -0.10 -0.10 0.06 -0.04 1.46 1.28 1davA19 LYS 69 HG3 -0.22 0.14 0.28 -0.04 1.46 1.62 1davA19 LYS 69 HD2 -0.06 0.07 -0.37 -0.04 1.69 1.29 1davA19 LYS 69 HD3 -0.04 -0.05 -0.13 -0.04 1.68 1.42 1davA19 LYS 69 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1davA19 LYS 69 HE3 -0.09 0.02 0.00 -0.04 2.99 2.89 1davA19 ASN 70 H -0.07 0.11 0.10 -0.55 8.53 8.12 1davA19 ASN 70 HA -0.03 -0.01 0.41 -0.75 4.76 4.38 1davA19 ASN 70 HB2 0.00 0.15 -0.08 -0.04 2.88 2.91 1davA19 ASN 70 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 1davA19 ASN 70 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1davA19 ASN 70 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1davA19 GLY 71 H -0.02 0.27 -0.01 -0.55 8.43 8.13 1davA19 GLY 71 HA2 0.02 0.07 0.15 -0.51 4.01 3.74 1davA19 GLY 71 HA3 0.04 0.18 0.30 -0.51 4.01 4.01