============================================================================= 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 3.595 0.866 6.336 -99.200 -91.000 TYR 26 0.840 6.310 -0.823 -8.290 -99.200 -91.000 TYR 58 0.840 -2.541 0.511 7.036 -99.200 -91.000 TYR 68 0.840 4.257 -4.312 13.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1davA9 MET 1 H 0.01 0.00 -0.05 -0.55 8.47 7.88 1davA9 MET 1 HA 0.01 -0.05 0.21 -0.75 4.52 3.93 1davA9 MET 1 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1davA9 MET 1 HB3 0.01 -0.01 0.07 -0.04 2.03 2.06 1davA9 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.63 1davA9 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 1davA9 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1davA9 SER 2 H 0.01 0.17 0.12 -0.55 8.46 8.22 1davA9 SER 2 HA 0.01 0.22 0.90 -0.75 4.49 4.87 1davA9 SER 2 HB2 0.02 -0.10 -0.06 -0.04 3.95 3.76 1davA9 SER 2 HB3 0.02 0.19 0.02 -0.04 3.93 4.12 1davA9 THR 3 H 0.02 0.11 0.12 -0.55 8.28 7.99 1davA9 THR 3 HA 0.02 0.16 0.78 -0.75 4.39 4.59 1davA9 THR 3 HB 0.02 -0.09 0.20 -0.04 4.32 4.41 1davA9 THR 3 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1davA9 LYS 4 H 0.03 0.08 0.13 -0.55 8.42 8.11 1davA9 LYS 4 HA 0.03 0.07 0.38 -0.75 4.32 4.06 1davA9 LYS 4 HB2 0.02 0.04 0.05 -0.04 1.87 1.95 1davA9 LYS 4 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 1davA9 LYS 4 HG2 0.00 0.09 0.13 -0.04 1.46 1.64 1davA9 LYS 4 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 1davA9 LYS 4 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1davA9 LYS 4 HD3 0.01 0.03 0.14 -0.04 1.68 1.82 1davA9 LYS 4 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 1davA9 LYS 4 HE3 -0.00 0.03 0.06 -0.04 2.99 3.04 1davA9 LEU 5 H 0.07 0.33 0.23 -0.55 8.37 8.44 1davA9 LEU 5 HA 0.14 0.07 0.35 -0.75 4.35 4.16 1davA9 LEU 5 HB2 0.10 -0.16 0.10 -0.04 1.64 1.64 1davA9 LEU 5 HB3 0.07 0.35 0.16 -0.04 1.64 2.18 1davA9 LEU 5 HG 0.07 -0.06 -0.21 -0.04 1.64 1.40 1davA9 LEU 5 HD13 0.05 -0.08 -0.18 -0.04 0.93 0.68 1davA9 LEU 5 HD23 0.04 0.00 -0.24 -0.04 0.89 0.65 1davA9 TYR 6 H 0.24 0.19 0.14 -0.55 8.29 8.30 1davA9 TYR 6 HA 0.02 0.19 0.93 -0.75 4.56 4.94 1davA9 TYR 6 HB2 0.06 -0.09 -0.16 -0.04 3.06 2.84 1davA9 TYR 6 HB3 0.16 -0.09 0.14 -0.04 2.98 3.15 1davA9 TYR 6 HD2 0.03 -0.03 0.08 -0.04 7.15 7.19 1davA9 TYR 6 HE2 -0.02 -0.05 -0.00 -0.04 6.85 6.74 1davA9 GLY 7 H -0.07 0.13 0.10 -0.55 8.43 8.04 1davA9 GLY 7 HA2 -0.06 -0.06 0.22 -0.51 4.01 3.60 1davA9 GLY 7 HA3 -0.15 0.04 -0.51 -0.51 4.01 2.88 1davA9 ASP 8 H 0.03 0.07 -0.29 -0.55 8.40 7.66 1davA9 ASP 8 HA 0.04 -0.04 0.14 -0.75 4.63 4.02 1davA9 ASP 8 HB2 0.04 0.17 -0.09 -0.04 2.71 2.79 1davA9 ASP 8 HB3 0.03 -0.08 -0.18 -0.04 2.70 2.42 1davA9 VAL 9 H 0.02 0.05 0.02 -0.55 8.24 7.79 1davA9 VAL 9 HA 0.02 0.13 0.71 -0.75 4.13 4.24 1davA9 VAL 9 HB 0.02 -0.07 0.19 -0.04 2.12 2.22 1davA9 VAL 9 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 1davA9 VAL 9 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 1davA9 ASN 10 H 0.02 -0.03 0.06 -0.55 8.53 8.04 1davA9 ASN 10 HA 0.02 0.38 0.91 -0.75 4.76 5.32 1davA9 ASN 10 HB2 0.02 0.12 0.14 -0.04 2.88 3.12 1davA9 ASN 10 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 1davA9 ASN 10 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 1davA9 ASN 10 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1davA9 ASP 11 H 0.02 -0.04 -0.49 -0.55 8.40 7.34 1davA9 ASP 11 HA 0.03 -0.06 0.14 -0.75 4.63 3.98 1davA9 ASP 11 HB2 0.02 0.08 0.16 -0.04 2.71 2.92 1davA9 ASP 11 HB3 0.02 -0.01 -0.08 -0.04 2.70 2.59 1davA9 ASP 12 H 0.02 -0.30 -0.16 -0.55 8.40 7.42 1davA9 ASP 12 HA 0.02 0.36 0.91 -0.75 4.63 5.17 1davA9 ASP 12 HB2 0.01 0.13 -0.05 -0.04 2.71 2.76 1davA9 ASP 12 HB3 0.02 -0.23 -0.01 -0.04 2.70 2.43 1davA9 GLY 13 H 0.03 -0.27 -0.00 -0.55 8.43 7.64 1davA9 GLY 13 HA2 0.04 0.23 0.43 -0.51 4.01 4.20 1davA9 GLY 13 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 1davA9 LYS 14 H 0.03 0.26 0.20 -0.55 8.42 8.36 1davA9 LYS 14 HA 0.10 0.09 0.43 -0.75 4.32 4.18 1davA9 LYS 14 HB2 0.12 0.07 -0.05 -0.04 1.87 1.97 1davA9 LYS 14 HB3 0.23 0.02 0.16 -0.04 1.79 2.16 1davA9 LYS 14 HG2 -0.04 0.05 -0.17 -0.04 1.46 1.26 1davA9 LYS 14 HG3 0.06 0.05 -0.78 -0.04 1.46 0.75 1davA9 LYS 14 HD2 0.00 -0.16 -0.06 -0.04 1.69 1.43 1davA9 LYS 14 HD3 -0.07 0.01 -0.26 -0.04 1.68 1.32 1davA9 LYS 14 HE2 -0.05 0.12 -0.12 -0.04 2.99 2.90 1davA9 LYS 14 HE3 -0.01 0.12 -0.13 -0.04 2.99 2.94 1davA9 VAL 15 H 0.09 0.52 0.08 -0.55 8.24 8.38 1davA9 VAL 15 HA 0.01 -0.07 0.75 -0.75 4.13 4.07 1davA9 VAL 15 HB -0.00 0.33 0.12 -0.04 2.12 2.52 1davA9 VAL 15 HG13 0.02 0.02 0.06 -0.04 0.97 1.02 1davA9 VAL 15 HG23 -0.04 -0.04 -0.13 -0.04 0.95 0.70 1davA9 ASN 16 H -0.00 0.20 0.22 -0.55 8.53 8.40 1davA9 ASN 16 HA -0.01 0.16 0.46 -0.75 4.76 4.62 1davA9 ASN 16 HB2 -0.04 -0.10 0.09 -0.04 2.88 2.79 1davA9 ASN 16 HB3 -0.06 0.16 -0.06 -0.04 2.79 2.79 1davA9 ASN 16 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 1davA9 ASN 16 HD22 -0.03 0.11 -0.13 -0.04 7.74 7.65 1davA9 SER 17 H -0.02 0.27 0.11 -0.55 8.46 8.27 1davA9 SER 17 HA -0.01 0.08 0.34 -0.75 4.49 4.15 1davA9 SER 17 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1davA9 SER 17 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 1davA9 THR 18 H -0.02 0.05 -0.49 -0.55 8.28 7.28 1davA9 THR 18 HA -0.01 0.15 0.38 -0.75 4.39 4.16 1davA9 THR 18 HB -0.01 -0.05 -0.02 -0.04 4.32 4.20 1davA9 THR 18 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1davA9 ASP 19 H -0.00 0.82 -0.26 -0.55 8.40 8.41 1davA9 ASP 19 HA 0.01 0.26 1.00 -0.75 4.63 5.15 1davA9 ASP 19 HB2 0.00 0.01 0.20 -0.04 2.71 2.88 1davA9 ASP 19 HB3 0.01 -0.09 0.26 -0.04 2.70 2.84 1davA9 ALA 20 H 0.00 0.76 -0.26 -0.55 8.40 8.35 1davA9 ALA 20 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 1davA9 ALA 20 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1davA9 VAL 21 H 0.01 0.07 -0.63 -0.55 8.24 7.14 1davA9 VAL 21 HA 0.01 0.14 0.39 -0.75 4.13 3.91 1davA9 VAL 21 HB 0.01 -0.07 0.09 -0.04 2.12 2.11 1davA9 VAL 21 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1davA9 VAL 21 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 1davA9 ALA 22 H 0.03 0.11 -0.04 -0.55 8.40 7.94 1davA9 ALA 22 HA 0.04 0.13 0.44 -0.75 4.34 4.21 1davA9 ALA 22 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1davA9 LEU 23 H 0.04 0.53 0.00 -0.55 8.37 8.40 1davA9 LEU 23 HA 0.07 0.01 0.32 -0.75 4.35 3.99 1davA9 LEU 23 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 1davA9 LEU 23 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1davA9 LEU 23 HG 0.00 0.06 -0.32 -0.04 1.64 1.34 1davA9 LEU 23 HD13 -0.08 0.06 0.01 -0.04 0.93 0.88 1davA9 LEU 23 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 1davA9 LYS 24 H 0.03 0.54 -0.28 -0.55 8.42 8.16 1davA9 LYS 24 HA 0.03 -0.04 0.37 -0.75 4.32 3.94 1davA9 LYS 24 HB2 0.02 0.03 0.19 -0.04 1.87 2.07 1davA9 LYS 24 HB3 0.02 0.15 0.16 -0.04 1.79 2.08 1davA9 LYS 24 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1davA9 LYS 24 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 1davA9 LYS 24 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1davA9 LYS 24 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1davA9 LYS 24 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1davA9 LYS 24 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1davA9 ARG 25 H 0.05 0.32 -0.33 -0.55 8.46 7.96 1davA9 ARG 25 HA 0.03 0.01 0.43 -0.75 4.34 4.06 1davA9 ARG 25 HB2 0.04 0.08 0.25 -0.04 1.90 2.23 1davA9 ARG 25 HB3 0.01 -0.11 0.05 -0.04 1.80 1.72 1davA9 ARG 25 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1davA9 ARG 25 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1davA9 ARG 25 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1davA9 ARG 25 HD3 0.02 0.12 -0.01 -0.04 3.22 3.32 1davA9 TYR 26 H 0.17 0.39 -0.24 -0.55 8.29 8.06 1davA9 TYR 26 HA -0.00 0.24 0.68 -0.75 4.56 4.73 1davA9 TYR 26 HB2 -0.00 -0.07 0.01 -0.04 3.06 2.96 1davA9 TYR 26 HB3 -0.00 -0.04 0.23 -0.04 2.98 3.12 1davA9 TYR 26 HD2 -0.00 0.02 -0.33 -0.04 7.15 6.79 1davA9 TYR 26 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.70 1davA9 VAL 27 H 0.17 0.61 0.15 -0.55 8.24 8.62 1davA9 VAL 27 HA 0.14 -0.03 0.30 -0.75 4.13 3.79 1davA9 VAL 27 HB 0.05 0.07 0.08 -0.04 2.12 2.27 1davA9 VAL 27 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1davA9 VAL 27 HG23 0.02 -0.06 -0.02 -0.04 0.95 0.84 1davA9 LEU 28 H 0.06 0.42 -0.37 -0.55 8.37 7.94 1davA9 LEU 28 HA 0.03 -0.03 0.43 -0.75 4.35 4.03 1davA9 LEU 28 HB2 0.03 0.25 0.19 -0.04 1.64 2.07 1davA9 LEU 28 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1davA9 LEU 28 HG 0.02 -0.04 0.05 -0.04 1.64 1.62 1davA9 LEU 28 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.91 1davA9 LEU 28 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1davA9 ARG 29 H 0.02 0.48 -0.14 -0.55 8.46 8.26 1davA9 ARG 29 HA -0.01 0.07 0.51 -0.75 4.34 4.15 1davA9 ARG 29 HB2 -0.03 -0.07 0.10 -0.04 1.90 1.86 1davA9 ARG 29 HB3 -0.01 0.05 -0.23 -0.04 1.80 1.57 1davA9 ARG 29 HG2 -0.05 -0.04 -0.46 -0.04 1.67 1.07 1davA9 ARG 29 HG3 -0.03 -0.06 -0.14 -0.04 1.67 1.40 1davA9 ARG 29 HD2 -0.00 -0.17 -0.15 -0.04 3.22 2.86 1davA9 ARG 29 HD3 -0.01 0.11 0.11 -0.04 3.22 3.38 1davA9 SER 30 H -0.08 0.13 0.14 -0.55 8.46 8.11 1davA9 SER 30 HA -0.41 0.12 0.89 -0.75 4.49 4.34 1davA9 SER 30 HB2 -0.22 0.00 0.03 -0.04 3.95 3.73 1davA9 SER 30 HB3 -0.17 0.02 0.06 -0.04 3.93 3.79 1davA9 GLY 31 H -0.24 0.12 0.13 -0.55 8.43 7.90 1davA9 GLY 31 HA2 -0.08 0.14 0.70 -0.51 4.01 4.26 1davA9 GLY 31 HA3 -0.07 0.00 0.24 -0.51 4.01 3.67 1davA9 ILE 32 H -0.09 0.11 0.10 -0.55 8.25 7.82 1davA9 ILE 32 HA -0.03 0.08 0.40 -0.75 4.18 3.88 1davA9 ILE 32 HB 0.01 0.02 0.00 -0.04 1.89 1.88 1davA9 ILE 32 HG12 0.00 0.09 -0.04 -0.04 1.49 1.50 1davA9 ILE 32 HG13 -0.09 -0.08 0.01 -0.04 1.21 1.01 1davA9 ILE 32 HG23 -0.00 0.02 0.03 -0.04 0.93 0.93 1davA9 ILE 32 HD13 0.14 0.02 -0.21 -0.04 0.88 0.78 1davA9 SER 33 H -0.00 0.14 0.16 -0.55 8.46 8.22 1davA9 SER 33 HA -0.00 0.19 0.97 -0.75 4.49 4.90 1davA9 SER 33 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1davA9 SER 33 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 1davA9 ILE 34 H 0.09 0.22 0.18 -0.55 8.25 8.19 1davA9 ILE 34 HA 0.05 0.38 0.86 -0.75 4.18 4.71 1davA9 ILE 34 HB 0.07 -0.09 0.19 -0.04 1.89 2.01 1davA9 ILE 34 HG12 0.45 0.08 -0.16 -0.04 1.49 1.81 1davA9 ILE 34 HG13 0.27 -0.10 -0.15 -0.04 1.21 1.19 1davA9 ILE 34 HG23 0.10 0.01 -0.39 -0.04 0.93 0.62 1davA9 ILE 34 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1davA9 ASN 35 H 0.03 0.50 0.17 -0.55 8.53 8.68 1davA9 ASN 35 HA 0.02 0.17 0.74 -0.75 4.76 4.93 1davA9 ASN 35 HB2 -0.01 -0.07 -0.01 -0.04 2.88 2.75 1davA9 ASN 35 HB3 -0.00 -0.07 0.10 -0.04 2.79 2.77 1davA9 ASN 35 HD21 0.02 0.04 -0.21 -0.04 7.03 6.84 1davA9 ASN 35 HD22 0.02 0.01 -0.41 -0.04 7.74 7.32 1davA9 THR 36 H 0.06 0.41 -0.38 -0.55 8.28 7.83 1davA9 THR 36 HA -0.08 0.05 0.42 -0.75 4.39 4.03 1davA9 THR 36 HB 0.04 -0.04 -0.02 -0.04 4.32 4.26 1davA9 THR 36 HG23 0.14 0.04 -0.06 -0.04 1.22 1.30 1davA9 ASP 37 H -0.01 -0.01 -0.58 -0.55 8.40 7.26 1davA9 ASP 37 HA -0.03 0.10 0.36 -0.75 4.63 4.31 1davA9 ASP 37 HB2 -0.02 -0.07 0.08 -0.04 2.71 2.66 1davA9 ASP 37 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 1davA9 ASN 38 H -0.09 0.09 -0.09 -0.55 8.53 7.89 1davA9 ASN 38 HA -0.20 0.30 0.82 -0.75 4.76 4.92 1davA9 ASN 38 HB2 -0.31 -0.01 0.28 -0.04 2.88 2.80 1davA9 ASN 38 HB3 -0.10 0.08 0.08 -0.04 2.79 2.81 1davA9 ASN 38 HD21 0.01 0.12 0.15 -0.04 7.03 7.27 1davA9 ASN 38 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 1davA9 ALA 39 H -0.16 0.35 -0.73 -0.55 8.40 7.32 1davA9 ALA 39 HA -0.20 0.14 0.71 -0.75 4.34 4.24 1davA9 ALA 39 HB3 -0.12 0.06 0.19 -0.04 1.41 1.50 1davA9 ASP 40 H -0.12 0.39 0.21 -0.55 8.40 8.33 1davA9 ASP 40 HA -0.05 0.20 0.56 -0.75 4.63 4.59 1davA9 ASP 40 HB2 -0.08 -0.02 -0.41 -0.04 2.71 2.16 1davA9 ASP 40 HB3 -0.08 0.28 -0.25 -0.04 2.70 2.61 1davA9 LEU 41 H 0.00 0.12 0.10 -0.55 8.37 8.04 1davA9 LEU 41 HA -0.03 0.26 0.86 -0.75 4.35 4.69 1davA9 LEU 41 HB2 0.08 -0.02 0.10 -0.04 1.64 1.76 1davA9 LEU 41 HB3 0.03 0.04 0.16 -0.04 1.64 1.82 1davA9 LEU 41 HG 0.18 0.01 -0.07 -0.04 1.64 1.73 1davA9 LEU 41 HD13 -0.15 0.02 -0.37 -0.04 0.93 0.38 1davA9 LEU 41 HD23 -0.01 -0.06 -0.09 -0.04 0.89 0.69 1davA9 ASN 42 H -0.01 -0.10 -0.11 -0.55 8.53 7.76 1davA9 ASN 42 HA 0.01 0.33 0.82 -0.75 4.76 5.16 1davA9 ASN 42 HB2 0.00 -0.04 -0.08 -0.04 2.88 2.72 1davA9 ASN 42 HB3 0.01 0.12 0.10 -0.04 2.79 2.97 1davA9 ASN 42 HD21 0.03 0.25 -0.18 -0.04 7.03 7.10 1davA9 ASN 42 HD22 0.05 0.01 -0.17 -0.04 7.74 7.59 1davA9 GLU 43 H -0.02 0.04 -0.07 -0.55 8.60 8.00 1davA9 GLU 43 HA -0.01 0.07 0.26 -0.75 4.29 3.85 1davA9 GLU 43 HB2 -0.00 -0.00 -0.44 -0.04 2.09 1.60 1davA9 GLU 43 HB3 -0.00 0.08 0.28 -0.04 1.99 2.30 1davA9 GLU 43 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 1davA9 GLU 43 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1davA9 ASP 44 H -0.02 -0.25 -0.09 -0.55 8.40 7.49 1davA9 ASP 44 HA -0.00 0.38 0.93 -0.75 4.63 5.18 1davA9 ASP 44 HB2 -0.03 -0.18 -0.18 -0.04 2.71 2.28 1davA9 ASP 44 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.70 1davA9 GLY 45 H -0.06 -0.13 -0.06 -0.55 8.43 7.64 1davA9 GLY 45 HA2 -0.08 0.14 0.31 -0.51 4.01 3.88 1davA9 GLY 45 HA3 -0.14 0.22 0.64 -0.51 4.01 4.23 1davA9 ARG 46 H -0.16 0.14 -0.17 -0.55 8.46 7.72 1davA9 ARG 46 HA -0.15 0.16 0.91 -0.75 4.34 4.50 1davA9 ARG 46 HB2 -0.24 -0.04 0.07 -0.04 1.90 1.66 1davA9 ARG 46 HB3 -0.14 0.02 -0.04 -0.04 1.80 1.60 1davA9 ARG 46 HG2 -0.24 0.03 -0.10 -0.04 1.67 1.32 1davA9 ARG 46 HG3 -0.40 0.21 -0.42 -0.04 1.67 1.02 1davA9 ARG 46 HD2 -0.46 -0.04 -0.09 -0.04 3.22 2.59 1davA9 ARG 46 HD3 -1.71 0.07 -0.15 -0.04 3.22 1.38 1davA9 VAL 47 H -0.09 0.32 0.03 -0.55 8.24 7.94 1davA9 VAL 47 HA -0.02 0.02 0.79 -0.75 4.13 4.17 1davA9 VAL 47 HB -0.00 -0.22 -0.06 -0.04 2.12 1.79 1davA9 VAL 47 HG13 -0.00 0.07 -0.38 -0.04 0.97 0.61 1davA9 VAL 47 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.77 1davA9 ASN 48 H -0.01 -0.07 0.13 -0.55 8.53 8.03 1davA9 ASN 48 HA -0.01 0.32 0.83 -0.75 4.76 5.15 1davA9 ASN 48 HB2 0.00 -0.00 -0.00 -0.04 2.88 2.83 1davA9 ASN 48 HB3 -0.00 0.18 0.05 -0.04 2.79 2.97 1davA9 ASN 48 HD21 0.00 -0.29 0.16 -0.04 7.03 6.86 1davA9 ASN 48 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.76 1davA9 SER 49 H 0.00 -0.32 0.18 -0.55 8.46 7.78 1davA9 SER 49 HA 0.00 0.12 0.33 -0.75 4.49 4.18 1davA9 SER 49 HB2 0.00 0.35 0.08 -0.04 3.95 4.34 1davA9 SER 49 HB3 0.01 -0.04 -0.12 -0.04 3.93 3.74 1davA9 THR 50 H 0.01 0.07 0.19 -0.55 8.28 8.00 1davA9 THR 50 HA 0.02 0.24 0.59 -0.75 4.39 4.49 1davA9 THR 50 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1davA9 THR 50 HG23 0.03 0.04 -0.00 -0.04 1.22 1.25 1davA9 ASP 51 H 0.02 -0.17 0.06 -0.55 8.40 7.76 1davA9 ASP 51 HA 0.07 0.23 0.45 -0.75 4.63 4.63 1davA9 ASP 51 HB2 0.02 -0.25 0.22 -0.04 2.71 2.66 1davA9 ASP 51 HB3 0.06 0.21 0.04 -0.04 2.70 2.97 1davA9 LEU 52 H 0.01 -0.06 -0.17 -0.55 8.37 7.61 1davA9 LEU 52 HA 0.00 0.04 0.29 -0.75 4.35 3.93 1davA9 LEU 52 HB2 -0.01 -0.06 -0.00 -0.04 1.64 1.53 1davA9 LEU 52 HB3 0.00 -0.09 -0.09 -0.04 1.64 1.41 1davA9 LEU 52 HG -0.00 0.15 -0.23 -0.04 1.64 1.52 1davA9 LEU 52 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1davA9 LEU 52 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1davA9 GLY 53 H 0.02 0.16 -0.79 -0.55 8.43 7.27 1davA9 GLY 53 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1davA9 GLY 53 HA3 0.01 0.13 0.28 -0.51 4.01 3.92 1davA9 ILE 54 H 0.05 0.39 0.11 -0.55 8.25 8.25 1davA9 ILE 54 HA 0.06 0.06 0.38 -0.75 4.18 3.92 1davA9 ILE 54 HB 0.09 0.05 0.23 -0.04 1.89 2.21 1davA9 ILE 54 HG12 0.05 -0.03 0.04 -0.04 1.49 1.51 1davA9 ILE 54 HG13 0.04 -0.04 0.08 -0.04 1.21 1.26 1davA9 ILE 54 HG23 0.19 -0.03 -0.18 -0.04 0.93 0.87 1davA9 ILE 54 HD13 0.06 -0.03 0.10 -0.04 0.88 0.96 1davA9 LEU 55 H 0.08 0.92 -0.28 -0.55 8.37 8.54 1davA9 LEU 55 HA -0.01 -0.01 0.41 -0.75 4.35 3.97 1davA9 LEU 55 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 1davA9 LEU 55 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.44 1davA9 LEU 55 HG 0.12 -0.12 -0.21 -0.04 1.64 1.38 1davA9 LEU 55 HD13 0.31 0.05 -0.00 -0.04 0.93 1.25 1davA9 LEU 55 HD23 0.32 0.05 -0.07 -0.04 0.89 1.16 1davA9 LYS 56 H -0.06 1.14 0.14 -0.55 8.42 9.09 1davA9 LYS 56 HA -0.13 -0.07 0.33 -0.75 4.32 3.69 1davA9 LYS 56 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1davA9 LYS 56 HB3 -0.05 -0.13 0.15 -0.04 1.79 1.72 1davA9 LYS 56 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1davA9 LYS 56 HG3 -0.03 0.26 -0.14 -0.04 1.46 1.51 1davA9 LYS 56 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 1davA9 LYS 56 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1davA9 LYS 56 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1davA9 LYS 56 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 1davA9 ARG 57 H -0.05 0.11 -1.26 -0.55 8.46 6.70 1davA9 ARG 57 HA -0.02 0.12 0.71 -0.75 4.34 4.39 1davA9 ARG 57 HB2 0.03 0.03 0.19 -0.04 1.90 2.11 1davA9 ARG 57 HB3 0.04 -0.04 0.00 -0.04 1.80 1.77 1davA9 ARG 57 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 1davA9 ARG 57 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.60 1davA9 ARG 57 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 1davA9 ARG 57 HD3 0.02 -0.04 -0.33 -0.04 3.22 2.83 1davA9 TYR 58 H 0.04 0.69 0.27 -0.55 8.29 8.74 1davA9 TYR 58 HA -0.02 0.10 0.73 -0.75 4.56 4.62 1davA9 TYR 58 HB2 -0.05 -0.10 0.07 -0.04 3.06 2.94 1davA9 TYR 58 HB3 -0.03 0.18 0.14 -0.04 2.98 3.24 1davA9 TYR 58 HD2 -0.01 -0.01 -0.48 -0.04 7.15 6.60 1davA9 TYR 58 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 1davA9 ILE 59 H -1.01 1.02 0.26 -0.55 8.25 7.96 1davA9 ILE 59 HA -0.41 -0.03 0.29 -0.75 4.18 3.27 1davA9 ILE 59 HB -0.31 -0.07 -0.06 -0.04 1.89 1.42 1davA9 ILE 59 HG12 -0.26 -0.20 -0.60 -0.04 1.49 0.39 1davA9 ILE 59 HG13 -0.27 0.06 -0.13 -0.04 1.21 0.83 1davA9 ILE 59 HG23 -1.41 -0.10 -0.04 -0.04 0.93 -0.67 1davA9 ILE 59 HD13 -0.11 -0.02 -0.26 -0.04 0.88 0.44 1davA9 LEU 60 H -0.14 0.12 -1.13 -0.55 8.37 6.67 1davA9 LEU 60 HA -0.06 0.02 0.28 -0.75 4.35 3.84 1davA9 LEU 60 HB2 -0.05 0.19 -0.07 -0.04 1.64 1.67 1davA9 LEU 60 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1davA9 LEU 60 HG -0.02 -0.01 0.05 -0.04 1.64 1.62 1davA9 LEU 60 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 1davA9 LEU 60 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 1davA9 LYS 61 H 0.01 0.34 -0.28 -0.55 8.42 7.93 1davA9 LYS 61 HA 0.02 0.10 0.34 -0.75 4.32 4.02 1davA9 LYS 61 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1davA9 LYS 61 HB3 0.00 0.28 0.19 -0.04 1.79 2.21 1davA9 LYS 61 HG2 0.02 -0.17 -0.05 -0.04 1.46 1.22 1davA9 LYS 61 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1davA9 LYS 61 HD2 -0.00 0.14 -0.19 -0.04 1.69 1.60 1davA9 LYS 61 HD3 -0.00 -0.04 -0.23 -0.04 1.68 1.37 1davA9 LYS 61 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1davA9 LYS 61 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1davA9 GLU 62 H 0.06 0.12 0.21 -0.55 8.60 8.45 1davA9 GLU 62 HA 0.04 0.08 0.34 -0.75 4.29 3.99 1davA9 GLU 62 HB2 0.09 0.07 0.31 -0.04 2.09 2.53 1davA9 GLU 62 HB3 0.12 -0.18 0.07 -0.04 1.99 1.96 1davA9 GLU 62 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 1davA9 GLU 62 HG3 0.02 0.05 0.08 -0.04 2.34 2.44 1davA9 ILE 63 H 0.18 0.14 -0.78 -0.55 8.25 7.24 1davA9 ILE 63 HA 0.41 -0.18 0.11 -0.75 4.18 3.77 1davA9 ILE 63 HB 0.19 -0.07 -0.05 -0.04 1.89 1.91 1davA9 ILE 63 HG12 0.10 0.08 -0.18 -0.04 1.49 1.44 1davA9 ILE 63 HG13 0.14 -0.01 -0.50 -0.04 1.21 0.79 1davA9 ILE 63 HG23 0.06 0.04 -0.06 -0.04 0.93 0.93 1davA9 ILE 63 HD13 0.25 0.01 -0.13 -0.04 0.88 0.97 1davA9 ASP 64 H -0.12 -0.05 -0.01 -0.55 8.40 7.67 1davA9 ASP 64 HA -0.01 -0.05 0.36 -0.75 4.63 4.18 1davA9 ASP 64 HB2 0.00 0.19 0.36 -0.04 2.71 3.22 1davA9 ASP 64 HB3 -0.02 0.15 -0.14 -0.04 2.70 2.65 1davA9 THR 65 H -0.13 0.17 0.18 -0.55 8.28 7.95 1davA9 THR 65 HA -0.14 0.24 0.98 -0.75 4.39 4.71 1davA9 THR 65 HB -0.05 0.03 -0.04 -0.04 4.32 4.22 1davA9 THR 65 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.06 1davA9 LEU 66 H -0.27 0.02 0.04 -0.55 8.37 7.62 1davA9 LEU 66 HA -0.46 0.03 0.32 -0.75 4.35 3.48 1davA9 LEU 66 HB2 -1.82 -0.08 -0.14 -0.04 1.64 -0.43 1davA9 LEU 66 HB3 -0.92 0.27 -0.24 -0.04 1.64 0.71 1davA9 LEU 66 HG -0.25 0.03 -0.23 -0.04 1.64 1.14 1davA9 LEU 66 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1davA9 LEU 66 HD23 -0.09 0.04 0.03 -0.04 0.89 0.83 1davA9 PRO 67 HA -0.34 0.12 0.46 -0.51 4.44 4.17 1davA9 PRO 67 HB2 -0.14 0.05 0.17 -0.04 2.28 2.33 1davA9 PRO 67 HB3 -0.14 0.04 0.08 -0.04 2.02 1.96 1davA9 PRO 67 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 1davA9 PRO 67 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 1davA9 PRO 67 HD2 0.04 0.10 0.08 -0.04 3.68 3.86 1davA9 PRO 67 HD3 -0.05 0.03 0.15 -0.04 3.65 3.74 1davA9 TYR 68 H 0.06 0.72 -0.06 -0.55 8.29 8.45 1davA9 TYR 68 HA -0.00 -0.05 0.25 -0.75 4.56 4.01 1davA9 TYR 68 HB2 0.01 0.02 -0.06 -0.04 3.06 2.99 1davA9 TYR 68 HB3 -0.03 0.05 0.10 -0.04 2.98 3.06 1davA9 TYR 68 HD2 -0.06 0.24 -0.06 -0.04 7.15 7.22 1davA9 TYR 68 HE2 -0.04 0.02 0.01 -0.04 6.85 6.80 1davA9 LYS 69 H -1.25 -0.03 -0.37 -0.55 8.42 6.22 1davA9 LYS 69 HA -0.26 -0.07 0.34 -0.75 4.32 3.57 1davA9 LYS 69 HB2 -0.16 0.10 -0.13 -0.04 1.87 1.63 1davA9 LYS 69 HB3 -0.05 0.13 0.12 -0.04 1.79 1.95 1davA9 LYS 69 HG2 -0.04 0.00 -0.17 -0.04 1.46 1.21 1davA9 LYS 69 HG3 -0.10 -0.03 -0.00 -0.04 1.46 1.29 1davA9 LYS 69 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.62 1davA9 LYS 69 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1davA9 LYS 69 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1davA9 LYS 69 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1davA9 ASN 70 H 0.08 0.17 0.13 -0.55 8.53 8.36 1davA9 ASN 70 HA 0.09 0.25 0.98 -0.75 4.76 5.32 1davA9 ASN 70 HB2 0.22 -0.06 0.01 -0.04 2.88 3.01 1davA9 ASN 70 HB3 0.09 0.04 -0.10 -0.04 2.79 2.78 1davA9 ASN 70 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1davA9 ASN 70 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1davA9 GLY 71 H 0.04 0.21 0.04 -0.55 8.43 8.18 1davA9 GLY 71 HA2 0.02 0.11 0.22 -0.51 4.01 3.85 1davA9 GLY 71 HA3 0.02 0.12 0.22 -0.51 4.01 3.86