============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 1.922 -6.893 26.284 -99.200 -91.000 PHE 9 1.000 -0.314 -5.568 19.476 -99.200 -91.000 TYR 15 0.840 -0.765 6.514 4.992 -99.200 -91.000 TYR 25 0.840 -4.520 -5.174 13.821 -99.200 -91.000 PHE 33 1.000 1.703 3.451 -2.853 -99.200 -91.000 HIS 38 0.900 6.895 -9.869 1.380 -99.200 -91.000 HIS 41 0.900 3.184 -4.846 6.524 -99.200 -91.000 PHE 46 1.000 -2.882 -6.207 -5.660 -99.200 -91.000 TYR 70 0.840 14.011 -4.197 -10.845 -99.200 -91.000 PHE 76 1.000 11.735 7.070 -11.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA9 HIS 1 HA 0.00 0.00 0.21 -0.75 4.63 4.09 1dqbA9 HIS 1 HB2 -0.03 -0.16 0.13 -0.04 3.26 3.17 1dqbA9 HIS 1 HB3 -0.01 0.05 0.00 -0.04 3.20 3.20 1dqbA9 HIS 1 HD2 0.07 0.00 0.01 -0.04 6.97 7.01 1dqbA9 HIS 1 HE1 0.05 0.01 0.01 -0.04 7.75 7.77 1dqbA9 MET 2 H 0.05 0.08 0.08 -0.55 8.47 8.14 1dqbA9 MET 2 HA -0.00 0.26 0.96 -0.75 4.52 4.99 1dqbA9 MET 2 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.13 1dqbA9 MET 2 HB3 -0.02 0.01 0.15 -0.04 2.03 2.13 1dqbA9 MET 2 HG2 0.01 0.11 -0.47 -0.04 2.63 2.25 1dqbA9 MET 2 HG3 0.05 -0.04 -0.11 -0.04 2.56 2.42 1dqbA9 MET 2 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1dqbA9 GLU 3 H -0.06 0.24 -0.03 -0.55 8.60 8.21 1dqbA9 GLU 3 HA -0.13 0.29 0.26 -0.75 4.29 3.96 1dqbA9 GLU 3 HB2 -0.30 -0.07 -0.10 -0.04 2.09 1.58 1dqbA9 GLU 3 HB3 -0.34 0.10 -0.06 -0.04 1.99 1.66 1dqbA9 GLU 3 HG2 -0.13 -0.10 0.09 -0.04 2.34 2.16 1dqbA9 GLU 3 HG3 -0.48 0.03 -0.04 -0.04 2.34 1.81 1dqbA9 PRO 4 HA -0.08 0.08 0.58 -0.51 4.44 4.51 1dqbA9 PRO 4 HB2 -0.10 0.08 0.19 -0.04 2.28 2.41 1dqbA9 PRO 4 HB3 -0.08 -0.02 0.16 -0.04 2.02 2.05 1dqbA9 PRO 4 HG2 -0.13 0.12 0.10 -0.04 2.03 2.08 1dqbA9 PRO 4 HG3 -0.09 0.01 0.10 -0.04 2.03 2.02 1dqbA9 PRO 4 HD2 -0.18 0.05 0.18 -0.04 3.68 3.68 1dqbA9 PRO 4 HD3 -0.10 0.17 0.19 -0.04 3.65 3.86 1dqbA9 VAL 5 H -0.12 0.48 -1.04 -0.55 8.24 7.01 1dqbA9 VAL 5 HA -0.27 0.15 -0.51 -0.75 4.13 2.75 1dqbA9 VAL 5 HB -0.14 0.05 -0.04 -0.04 2.12 1.94 1dqbA9 VAL 5 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1dqbA9 VAL 5 HG23 -0.33 -0.02 -0.08 -0.04 0.95 0.49 1dqbA9 ASP 6 H 0.04 -0.07 -0.02 -0.55 8.40 7.80 1dqbA9 ASP 6 HA -0.17 0.03 -0.45 -0.75 4.63 3.29 1dqbA9 ASP 6 HB2 -0.31 0.09 -0.20 -0.04 2.71 2.24 1dqbA9 ASP 6 HB3 0.20 -0.06 0.10 -0.04 2.70 2.90 1dqbA9 PRO 7 HA -0.11 0.10 0.08 -0.51 4.44 4.00 1dqbA9 PRO 7 HB2 -0.08 -0.02 0.00 -0.04 2.28 2.14 1dqbA9 PRO 7 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1dqbA9 PRO 7 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 1dqbA9 PRO 7 HG3 -0.04 0.06 0.15 -0.04 2.03 2.15 1dqbA9 PRO 7 HD2 -0.09 0.19 -0.05 -0.04 3.68 3.69 1dqbA9 PRO 7 HD3 -0.06 0.23 0.16 -0.04 3.65 3.95 1dqbA9 CYS 8 H -0.21 0.36 0.05 -0.55 8.50 8.15 1dqbA9 CYS 8 HA -1.12 0.18 0.80 -0.75 4.58 3.68 1dqbA9 CYS 8 HB2 -0.08 0.01 -0.05 -0.04 2.97 2.80 1dqbA9 CYS 8 HB3 -0.13 0.07 0.11 -0.04 2.97 2.97 1dqbA9 PHE 9 H -0.77 0.35 -0.73 -0.55 8.34 6.63 1dqbA9 PHE 9 HA -0.22 -0.17 0.20 -0.75 4.62 3.67 1dqbA9 PHE 9 HB2 -0.17 0.14 0.11 -0.04 3.15 3.18 1dqbA9 PHE 9 HB3 -0.01 -0.08 0.06 -0.04 3.06 2.98 1dqbA9 PHE 9 HD2 -0.04 -0.01 0.01 -0.04 7.28 7.20 1dqbA9 PHE 9 HE2 -0.10 0.06 -0.01 -0.04 7.38 7.29 1dqbA9 PHE 9 HZ -0.15 0.04 -0.01 -0.04 7.32 7.17 1dqbA9 ARG 10 H -1.26 0.08 0.05 -0.55 8.46 6.77 1dqbA9 ARG 10 HA -0.21 0.39 0.47 -0.75 4.34 4.24 1dqbA9 ARG 10 HB2 -0.64 -0.11 0.09 -0.04 1.90 1.20 1dqbA9 ARG 10 HB3 -0.18 0.01 0.08 -0.04 1.80 1.67 1dqbA9 ARG 10 HG2 -0.22 0.13 0.17 -0.04 1.67 1.71 1dqbA9 ARG 10 HG3 -0.27 -0.09 0.03 -0.04 1.67 1.31 1dqbA9 ARG 10 HD2 -0.10 -0.03 0.05 -0.04 3.22 3.09 1dqbA9 ARG 10 HD3 -0.10 0.07 0.06 -0.04 3.22 3.21 1dqbA9 ALA 11 H 0.19 -0.11 -0.29 -0.55 8.40 7.64 1dqbA9 ALA 11 HA 0.26 -0.06 0.27 -0.75 4.34 4.05 1dqbA9 ALA 11 HB3 0.17 0.02 -0.22 -0.04 1.41 1.34 1dqbA9 ASN 12 H 0.02 0.04 0.02 -0.55 8.53 8.07 1dqbA9 ASN 12 HA -0.02 0.45 0.36 -0.75 4.76 4.80 1dqbA9 ASN 12 HB2 -0.04 -0.01 0.12 -0.04 2.88 2.92 1dqbA9 ASN 12 HB3 -0.13 -0.12 0.16 -0.04 2.79 2.65 1dqbA9 ASN 12 HD21 -0.02 -0.10 0.02 -0.04 7.03 6.89 1dqbA9 ASN 12 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.69 1dqbA9 CYS 13 H 0.04 0.06 -0.20 -0.55 8.50 7.85 1dqbA9 CYS 13 HA 0.15 -0.10 0.13 -0.75 4.58 4.01 1dqbA9 CYS 13 HB2 0.03 0.13 -0.06 -0.04 2.97 3.03 1dqbA9 CYS 13 HB3 0.07 -0.10 -0.72 -0.04 2.97 2.17 1dqbA9 GLU 14 H 0.36 0.05 -0.22 -0.55 8.60 8.24 1dqbA9 GLU 14 HA 0.10 0.11 0.52 -0.75 4.29 4.26 1dqbA9 GLU 14 HB2 0.19 0.04 0.08 -0.04 2.09 2.35 1dqbA9 GLU 14 HB3 0.15 -0.15 0.05 -0.04 1.99 2.00 1dqbA9 GLU 14 HG2 0.01 -0.14 -0.10 -0.04 2.34 2.07 1dqbA9 GLU 14 HG3 0.05 0.10 -0.20 -0.04 2.34 2.25 1dqbA9 TYR 15 H 0.18 -0.03 -0.10 -0.55 8.29 7.78 1dqbA9 TYR 15 HA -0.02 0.23 0.66 -0.75 4.56 4.67 1dqbA9 TYR 15 HB2 -0.06 -0.03 0.13 -0.04 3.06 3.07 1dqbA9 TYR 15 HB3 0.01 -0.07 0.13 -0.04 2.98 3.00 1dqbA9 TYR 15 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1dqbA9 TYR 15 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 1dqbA9 GLN 16 H -0.06 0.00 -0.00 -0.55 8.47 7.86 1dqbA9 GLN 16 HA -0.07 0.45 0.87 -0.75 4.36 4.86 1dqbA9 GLN 16 HB2 -0.50 0.00 -0.02 -0.04 2.15 1.58 1dqbA9 GLN 16 HB3 -0.18 0.08 0.13 -0.04 2.02 2.01 1dqbA9 GLN 16 HG2 -0.08 0.08 0.11 -0.04 2.40 2.47 1dqbA9 GLN 16 HG3 -0.16 0.11 -0.01 -0.04 2.39 2.28 1dqbA9 GLN 16 HE21 -0.07 0.00 0.03 -0.04 6.97 6.89 1dqbA9 GLN 16 HE22 -0.07 0.06 0.04 -0.04 7.69 7.68 1dqbA9 CYS 17 H -0.04 0.15 0.14 -0.55 8.50 8.21 1dqbA9 CYS 17 HA 0.10 0.40 0.72 -0.75 4.58 5.04 1dqbA9 CYS 17 HB2 0.00 -0.04 0.06 -0.04 2.97 2.96 1dqbA9 CYS 17 HB3 0.06 -0.04 -0.32 -0.04 2.97 2.63 1dqbA9 GLN 18 H 0.09 0.17 -0.13 -0.55 8.47 8.06 1dqbA9 GLN 18 HA 0.06 0.25 -0.01 -0.75 4.36 3.90 1dqbA9 GLN 18 HB2 0.06 0.09 -0.02 -0.04 2.15 2.25 1dqbA9 GLN 18 HB3 0.07 -0.31 -0.18 -0.04 2.02 1.55 1dqbA9 GLN 18 HG2 0.04 -0.05 -0.17 -0.04 2.40 2.19 1dqbA9 GLN 18 HG3 0.05 0.14 -0.45 -0.04 2.39 2.10 1dqbA9 GLN 18 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 1dqbA9 GLN 18 HE22 0.03 0.05 0.04 -0.04 7.69 7.78 1dqbA9 PRO 19 HA 0.19 0.11 0.32 -0.51 4.44 4.55 1dqbA9 PRO 19 HB2 0.04 0.01 0.12 -0.04 2.28 2.42 1dqbA9 PRO 19 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1dqbA9 PRO 19 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1dqbA9 PRO 19 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1dqbA9 PRO 19 HD2 0.03 0.14 0.05 -0.04 3.68 3.87 1dqbA9 PRO 19 HD3 0.02 0.20 -0.33 -0.04 3.65 3.50 1dqbA9 LEU 20 H 0.08 0.15 -0.22 -0.55 8.37 7.84 1dqbA9 LEU 20 HA 0.07 0.03 0.12 -0.75 4.35 3.82 1dqbA9 LEU 20 HB2 0.20 -0.09 0.13 -0.04 1.64 1.83 1dqbA9 LEU 20 HB3 0.13 -0.04 -0.11 -0.04 1.64 1.58 1dqbA9 LEU 20 HG 0.06 0.11 -0.43 -0.04 1.64 1.33 1dqbA9 LEU 20 HD13 0.08 0.04 -0.03 -0.04 0.93 0.97 1dqbA9 LEU 20 HD23 0.04 0.05 -0.33 -0.04 0.89 0.60 1dqbA9 ASN 21 H 0.05 0.23 -1.03 -0.55 8.53 7.23 1dqbA9 ASN 21 HA 0.02 0.12 0.36 -0.75 4.76 4.52 1dqbA9 ASN 21 HB2 0.03 0.21 0.18 -0.04 2.88 3.26 1dqbA9 ASN 21 HB3 0.02 -0.24 -0.03 -0.04 2.79 2.50 1dqbA9 ASN 21 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 1dqbA9 ASN 21 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 1dqbA9 GLN 22 H 0.01 0.09 0.02 -0.55 8.47 8.04 1dqbA9 GLN 22 HA 0.01 0.16 0.73 -0.75 4.36 4.51 1dqbA9 GLN 22 HB2 0.01 -0.06 0.13 -0.04 2.15 2.19 1dqbA9 GLN 22 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.95 1dqbA9 GLN 22 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.37 1dqbA9 GLN 22 HG3 -0.00 0.04 0.03 -0.04 2.39 2.42 1dqbA9 GLN 22 HE21 0.00 -0.00 0.03 -0.04 6.97 6.95 1dqbA9 GLN 22 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 1dqbA9 THR 23 H 0.02 -0.19 -0.46 -0.55 8.28 7.10 1dqbA9 THR 23 HA -0.01 0.07 -0.32 -0.75 4.39 3.38 1dqbA9 THR 23 HB 0.00 -0.12 -0.31 -0.04 4.32 3.85 1dqbA9 THR 23 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.15 1dqbA9 SER 24 H 0.02 0.51 -0.05 -0.55 8.46 8.40 1dqbA9 SER 24 HA 0.06 -0.16 0.38 -0.75 4.49 4.01 1dqbA9 SER 24 HB2 0.01 -0.08 0.12 -0.04 3.95 3.96 1dqbA9 SER 24 HB3 -0.00 0.10 0.18 -0.04 3.93 4.16 1dqbA9 TYR 25 H 0.21 0.08 0.11 -0.55 8.29 8.14 1dqbA9 TYR 25 HA 0.01 -0.37 -0.02 -0.75 4.56 3.42 1dqbA9 TYR 25 HB2 0.02 0.31 0.35 -0.04 3.06 3.70 1dqbA9 TYR 25 HB3 0.01 -0.10 0.17 -0.04 2.98 3.03 1dqbA9 TYR 25 HD2 0.01 0.03 0.00 -0.04 7.15 7.16 1dqbA9 TYR 25 HE2 0.01 -0.06 0.01 -0.04 6.85 6.76 1dqbA9 LEU 26 H 0.14 -0.19 -0.11 -0.55 8.37 7.66 1dqbA9 LEU 26 HA -0.03 0.38 0.33 -0.75 4.35 4.28 1dqbA9 LEU 26 HB2 0.00 0.17 -0.06 -0.04 1.64 1.71 1dqbA9 LEU 26 HB3 0.03 -0.31 -0.17 -0.04 1.64 1.15 1dqbA9 LEU 26 HG 0.07 -0.21 -0.33 -0.04 1.64 1.12 1dqbA9 LEU 26 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 1dqbA9 LEU 26 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.74 1dqbA9 CYS 27 H 0.06 0.28 0.17 -0.55 8.50 8.45 1dqbA9 CYS 27 HA 0.11 0.34 1.35 -0.75 4.58 5.63 1dqbA9 CYS 27 HB2 0.16 0.09 0.17 -0.04 2.97 3.36 1dqbA9 CYS 27 HB3 0.16 -0.15 0.00 -0.04 2.97 2.94 1dqbA9 VAL 28 H 0.15 0.58 0.13 -0.55 8.24 8.56 1dqbA9 VAL 28 HA 0.11 0.02 -0.37 -0.75 4.13 3.14 1dqbA9 VAL 28 HB 0.34 -0.18 -0.08 -0.04 2.12 2.16 1dqbA9 VAL 28 HG13 0.20 0.00 -0.15 -0.04 0.97 0.97 1dqbA9 VAL 28 HG23 0.07 0.02 -0.69 -0.04 0.95 0.31 1dqbA9 CYS 29 H 0.15 0.15 -0.05 -0.55 8.50 8.21 1dqbA9 CYS 29 HA 0.08 -0.08 0.12 -0.75 4.58 3.95 1dqbA9 CYS 29 HB2 0.11 0.54 0.16 -0.04 2.97 3.73 1dqbA9 CYS 29 HB3 -0.10 -0.09 0.10 -0.04 2.97 2.84 1dqbA9 ALA 30 H -0.26 0.02 0.06 -0.55 8.40 7.67 1dqbA9 ALA 30 HA -0.12 0.01 -0.17 -0.75 4.34 3.30 1dqbA9 ALA 30 HB3 -0.21 0.01 0.10 -0.04 1.41 1.27 1dqbA9 GLU 31 H 0.08 0.02 0.05 -0.55 8.60 8.21 1dqbA9 GLU 31 HA 0.13 0.26 0.20 -0.75 4.29 4.13 1dqbA9 GLU 31 HB2 0.07 -0.00 0.17 -0.04 2.09 2.29 1dqbA9 GLU 31 HB3 0.06 -0.01 0.02 -0.04 1.99 2.03 1dqbA9 GLU 31 HG2 0.08 -0.24 0.05 -0.04 2.34 2.18 1dqbA9 GLU 31 HG3 0.07 0.11 0.07 -0.04 2.34 2.55 1dqbA9 GLY 32 H 0.08 0.11 -0.04 -0.55 8.43 8.04 1dqbA9 GLY 32 HA2 0.05 -0.09 0.11 -0.51 4.01 3.57 1dqbA9 GLY 32 HA3 -0.07 0.31 0.59 -0.51 4.01 4.33 1dqbA9 PHE 33 H 0.30 0.22 -0.79 -0.55 8.34 7.51 1dqbA9 PHE 33 HA 0.08 -0.38 -0.98 -0.75 4.62 2.58 1dqbA9 PHE 33 HB2 0.00 -0.07 -0.01 -0.04 3.15 3.04 1dqbA9 PHE 33 HB3 0.03 -0.10 -0.22 -0.04 3.06 2.73 1dqbA9 PHE 33 HD2 -0.02 -0.00 -0.17 -0.04 7.28 7.04 1dqbA9 PHE 33 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 1dqbA9 PHE 33 HZ -0.03 -0.13 0.03 -0.04 7.32 7.15 1dqbA9 ALA 34 H 0.26 0.04 -0.42 -0.55 8.40 7.73 1dqbA9 ALA 34 HA 0.07 0.38 1.02 -0.75 4.34 5.06 1dqbA9 ALA 34 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 1dqbA9 PRO 35 HA 0.03 0.03 0.17 -0.51 4.44 4.15 1dqbA9 PRO 35 HB2 -0.09 0.51 0.07 -0.04 2.28 2.73 1dqbA9 PRO 35 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 1dqbA9 PRO 35 HG2 -0.13 -0.01 0.09 -0.04 2.03 1.94 1dqbA9 PRO 35 HG3 -0.06 -0.04 -0.06 -0.04 2.03 1.84 1dqbA9 PRO 35 HD2 -0.23 0.05 -0.14 -0.04 3.68 3.32 1dqbA9 PRO 35 HD3 -0.07 0.06 0.03 -0.04 3.65 3.64 1dqbA9 ILE 36 H 0.12 -0.16 -0.12 -0.55 8.25 7.54 1dqbA9 ILE 36 HA 0.23 0.03 0.42 -0.75 4.18 4.10 1dqbA9 ILE 36 HB 0.10 -0.01 0.05 -0.04 1.89 1.99 1dqbA9 ILE 36 HG12 0.02 0.05 0.02 -0.04 1.49 1.53 1dqbA9 ILE 36 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 1dqbA9 ILE 36 HG23 0.05 0.08 -0.29 -0.04 0.93 0.73 1dqbA9 ILE 36 HD13 -0.03 0.03 -0.50 -0.04 0.88 0.34 1dqbA9 PRO 37 HA 0.01 0.10 0.40 -0.51 4.44 4.44 1dqbA9 PRO 37 HB2 -0.19 -0.11 0.01 -0.04 2.28 1.95 1dqbA9 PRO 37 HB3 -0.06 0.02 0.13 -0.04 2.02 2.07 1dqbA9 PRO 37 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1dqbA9 PRO 37 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1dqbA9 PRO 37 HD2 0.14 0.07 0.15 -0.04 3.68 3.99 1dqbA9 PRO 37 HD3 0.20 0.17 -0.01 -0.04 3.65 3.97 1dqbA9 HIS 38 H -0.26 0.03 -0.03 -0.55 8.41 7.61 1dqbA9 HIS 38 HA -0.01 0.05 -0.02 -0.75 4.63 3.90 1dqbA9 HIS 38 HB2 -0.00 0.04 0.16 -0.04 3.26 3.42 1dqbA9 HIS 38 HB3 -0.00 0.04 0.11 -0.04 3.20 3.30 1dqbA9 HIS 38 HD2 -0.05 0.27 -0.29 -0.04 6.97 6.86 1dqbA9 HIS 38 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1dqbA9 GLU 39 H -0.06 -0.02 0.15 -0.55 8.60 8.12 1dqbA9 GLU 39 HA 0.02 0.06 0.00 -0.75 4.29 3.62 1dqbA9 GLU 39 HB2 -0.22 -0.08 0.16 -0.04 2.09 1.91 1dqbA9 GLU 39 HB3 0.21 0.07 -0.01 -0.04 1.99 2.22 1dqbA9 GLU 39 HG2 -0.53 -0.07 0.15 -0.04 2.34 1.85 1dqbA9 GLU 39 HG3 -0.10 0.03 0.06 -0.04 2.34 2.28 1dqbA9 PRO 40 HA -0.02 0.23 0.70 -0.51 4.44 4.85 1dqbA9 PRO 40 HB2 -0.04 0.05 0.27 -0.04 2.28 2.52 1dqbA9 PRO 40 HB3 -0.03 0.07 0.15 -0.04 2.02 2.16 1dqbA9 PRO 40 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1dqbA9 PRO 40 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1dqbA9 PRO 40 HD2 0.03 0.02 0.07 -0.04 3.68 3.76 1dqbA9 PRO 40 HD3 0.01 0.12 -0.15 -0.04 3.65 3.59 1dqbA9 HIS 41 H 0.05 0.04 -0.55 -0.55 8.41 7.40 1dqbA9 HIS 41 HA -0.01 0.10 -0.35 -0.75 4.63 3.61 1dqbA9 HIS 41 HB2 0.03 -0.18 0.10 -0.04 3.26 3.16 1dqbA9 HIS 41 HB3 0.00 0.11 0.30 -0.04 3.20 3.57 1dqbA9 HIS 41 HD2 0.02 -0.41 -0.01 -0.04 6.97 6.53 1dqbA9 HIS 41 HE1 -0.07 -0.03 0.01 -0.04 7.75 7.61 1dqbA9 ARG 42 H -0.33 0.27 0.23 -0.55 8.46 8.08 1dqbA9 ARG 42 HA -0.50 -0.13 -0.13 -0.75 4.34 2.83 1dqbA9 ARG 42 HB2 -0.17 0.31 0.05 -0.04 1.90 2.06 1dqbA9 ARG 42 HB3 -0.11 -0.02 -0.12 -0.04 1.80 1.51 1dqbA9 ARG 42 HG2 -0.30 0.00 0.02 -0.04 1.67 1.35 1dqbA9 ARG 42 HG3 -1.73 -0.10 0.08 -0.04 1.67 -0.12 1dqbA9 ARG 42 HD2 -0.34 -0.09 0.05 -0.04 3.22 2.80 1dqbA9 ARG 42 HD3 -0.03 0.22 -0.09 -0.04 3.22 3.28 1dqbA9 CYS 43 H -0.01 0.04 0.02 -0.55 8.50 8.00 1dqbA9 CYS 43 HA 0.14 0.16 0.24 -0.75 4.58 4.37 1dqbA9 CYS 43 HB2 0.02 -0.02 -0.05 -0.04 2.97 2.88 1dqbA9 CYS 43 HB3 0.12 0.30 0.05 -0.04 2.97 3.41 1dqbA9 GLN 44 H 0.20 0.55 -0.08 -0.55 8.47 8.59 1dqbA9 GLN 44 HA 0.24 0.03 0.25 -0.75 4.36 4.12 1dqbA9 GLN 44 HB2 0.09 -0.02 -0.22 -0.04 2.15 1.96 1dqbA9 GLN 44 HB3 0.09 -0.02 0.18 -0.04 2.02 2.22 1dqbA9 GLN 44 HG2 0.10 -0.04 0.10 -0.04 2.40 2.52 1dqbA9 GLN 44 HG3 0.08 0.09 0.10 -0.04 2.39 2.61 1dqbA9 GLN 44 HE21 0.09 0.02 -0.04 -0.04 6.97 6.99 1dqbA9 GLN 44 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1dqbA9 MET 45 H 0.16 0.08 0.04 -0.55 8.47 8.20 1dqbA9 MET 45 HA -0.17 0.17 0.03 -0.75 4.52 3.79 1dqbA9 MET 45 HB2 -0.07 -0.19 0.25 -0.04 2.15 2.11 1dqbA9 MET 45 HB3 -0.20 0.17 0.20 -0.04 2.03 2.16 1dqbA9 MET 45 HG2 -0.15 -0.04 0.14 -0.04 2.63 2.54 1dqbA9 MET 45 HG3 -0.08 -0.02 0.17 -0.04 2.56 2.58 1dqbA9 MET 45 HE3 -0.08 -0.11 -0.13 -0.04 2.10 1.74 1dqbA9 PHE 46 H 0.10 0.14 -0.35 -0.55 8.34 7.68 1dqbA9 PHE 46 HA -0.01 0.17 -0.81 -0.75 4.62 3.22 1dqbA9 PHE 46 HB2 0.02 -0.11 -0.45 -0.04 3.15 2.57 1dqbA9 PHE 46 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.06 1dqbA9 PHE 46 HD2 -0.00 -0.12 -0.00 -0.04 7.28 7.12 1dqbA9 PHE 46 HE2 -0.01 -0.09 0.00 -0.04 7.38 7.25 1dqbA9 PHE 46 HZ -0.01 -0.08 0.01 -0.04 7.32 7.21 1dqbA9 CYS 47 H -0.15 0.07 0.04 -0.55 8.50 7.91 1dqbA9 CYS 47 HA -0.18 -0.02 0.31 -0.75 4.58 3.94 1dqbA9 CYS 47 HB2 -0.18 -0.05 0.26 -0.04 2.97 2.96 1dqbA9 CYS 47 HB3 -0.17 0.01 0.35 -0.04 2.97 3.12 1dqbA9 ASN 48 H -0.24 -0.00 0.42 -0.55 8.53 8.16 1dqbA9 ASN 48 HA -0.09 -0.05 0.43 -0.75 4.76 4.30 1dqbA9 ASN 48 HB2 0.15 0.20 -0.34 -0.04 2.88 2.85 1dqbA9 ASN 48 HB3 0.07 0.00 0.03 -0.04 2.79 2.85 1dqbA9 ASN 48 HD21 0.20 -0.05 0.07 -0.04 7.03 7.21 1dqbA9 ASN 48 HD22 0.08 0.09 0.12 -0.04 7.74 8.00 1dqbA9 GLN 49 H 0.02 -0.01 0.17 -0.55 8.47 8.10 1dqbA9 GLN 49 HA 0.00 -0.13 0.42 -0.75 4.36 3.90 1dqbA9 GLN 49 HB2 -0.01 -0.10 0.06 -0.04 2.15 2.05 1dqbA9 GLN 49 HB3 -0.03 0.36 0.26 -0.04 2.02 2.58 1dqbA9 GLN 49 HG2 -0.01 0.04 0.15 -0.04 2.40 2.55 1dqbA9 GLN 49 HG3 -0.00 -0.11 0.28 -0.04 2.39 2.51 1dqbA9 GLN 49 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1dqbA9 GLN 49 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1dqbA9 THR 50 H -0.01 -0.01 0.12 -0.55 8.28 7.83 1dqbA9 THR 50 HA -0.03 0.05 0.46 -0.75 4.39 4.11 1dqbA9 THR 50 HB -0.01 -0.03 0.01 -0.04 4.32 4.24 1dqbA9 THR 50 HG23 -0.02 -0.01 0.09 -0.04 1.22 1.24 1dqbA9 ALA 51 H -0.02 0.03 0.02 -0.55 8.40 7.89 1dqbA9 ALA 51 HA -0.03 -0.05 0.25 -0.75 4.34 3.76 1dqbA9 ALA 51 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.24 1dqbA9 CYS 52 H -0.05 -0.09 0.14 -0.55 8.50 7.96 1dqbA9 CYS 52 HA -0.05 0.34 -0.30 -0.75 4.58 3.81 1dqbA9 CYS 52 HB2 -0.06 -0.49 0.16 -0.04 2.97 2.54 1dqbA9 CYS 52 HB3 -0.07 -0.02 -0.06 -0.04 2.97 2.78 1dqbA9 PRO 53 HA -0.03 -0.18 0.13 -0.51 4.44 3.84 1dqbA9 PRO 53 HB2 -0.02 0.13 -0.03 -0.04 2.28 2.32 1dqbA9 PRO 53 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 1dqbA9 PRO 53 HG2 -0.02 0.12 0.02 -0.04 2.03 2.12 1dqbA9 PRO 53 HG3 -0.02 -0.02 0.05 -0.04 2.03 1.99 1dqbA9 PRO 53 HD2 -0.02 0.22 -0.21 -0.04 3.68 3.63 1dqbA9 PRO 53 HD3 -0.03 -0.15 0.17 -0.04 3.65 3.60 1dqbA9 ALA 54 H -0.01 0.07 0.06 -0.55 8.40 7.97 1dqbA9 ALA 54 HA 0.02 0.08 0.37 -0.75 4.34 4.06 1dqbA9 ALA 54 HB3 0.03 0.17 0.12 -0.04 1.41 1.69 1dqbA9 ASP 55 H 0.03 -0.06 0.04 -0.55 8.40 7.86 1dqbA9 ASP 55 HA 0.03 0.04 0.25 -0.75 4.63 4.19 1dqbA9 ASP 55 HB2 0.01 -0.08 0.14 -0.04 2.71 2.74 1dqbA9 ASP 55 HB3 0.01 0.10 0.28 -0.04 2.70 3.04 1dqbA9 CYS 56 H 0.02 -0.15 -0.26 -0.55 8.50 7.56 1dqbA9 CYS 56 HA 0.01 0.12 0.43 -0.75 4.58 4.39 1dqbA9 CYS 56 HB2 0.02 0.37 -0.22 -0.04 2.97 3.10 1dqbA9 CYS 56 HB3 0.01 -0.02 -0.15 -0.04 2.97 2.78 1dqbA9 ASP 57 H 0.01 0.06 -0.01 -0.55 8.40 7.92 1dqbA9 ASP 57 HA 0.01 0.19 0.59 -0.75 4.63 4.67 1dqbA9 ASP 57 HB2 0.01 -0.06 0.09 -0.04 2.71 2.70 1dqbA9 ASP 57 HB3 0.01 0.07 0.08 -0.04 2.70 2.81 1dqbA9 PRO 58 HA -0.03 0.19 0.66 -0.51 4.44 4.76 1dqbA9 PRO 58 HB2 -0.01 0.03 0.05 -0.04 2.28 2.30 1dqbA9 PRO 58 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1dqbA9 PRO 58 HG2 0.00 0.00 0.11 -0.04 2.03 2.10 1dqbA9 PRO 58 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1dqbA9 PRO 58 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1dqbA9 PRO 58 HD3 0.01 0.22 -0.04 -0.04 3.65 3.79 1dqbA9 ASN 59 H -0.00 0.02 0.06 -0.55 8.53 8.07 1dqbA9 ASN 59 HA -0.01 0.19 -0.35 -0.75 4.76 3.83 1dqbA9 ASN 59 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1dqbA9 ASN 59 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 1dqbA9 ASN 59 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 1dqbA9 ASN 59 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1dqbA9 THR 60 H 0.00 -0.06 -0.02 -0.55 8.28 7.66 1dqbA9 THR 60 HA 0.01 0.14 0.09 -0.75 4.39 3.87 1dqbA9 THR 60 HB 0.01 0.04 0.01 -0.04 4.32 4.33 1dqbA9 THR 60 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1dqbA9 GLN 61 H 0.01 -0.08 0.02 -0.55 8.47 7.88 1dqbA9 GLN 61 HA 0.02 0.16 0.78 -0.75 4.36 4.56 1dqbA9 GLN 61 HB2 0.03 -0.03 0.01 -0.04 2.15 2.11 1dqbA9 GLN 61 HB3 0.04 -0.01 -0.26 -0.04 2.02 1.75 1dqbA9 GLN 61 HG2 0.13 -0.09 0.01 -0.04 2.40 2.40 1dqbA9 GLN 61 HG3 0.07 -0.01 0.10 -0.04 2.39 2.50 1dqbA9 GLN 61 HE21 0.04 0.05 0.02 -0.04 6.97 7.04 1dqbA9 GLN 61 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1dqbA9 ALA 62 H 0.04 0.08 0.02 -0.55 8.40 7.99 1dqbA9 ALA 62 HA 0.04 0.16 0.47 -0.75 4.34 4.25 1dqbA9 ALA 62 HB3 0.27 0.04 0.11 -0.04 1.41 1.79 1dqbA9 SER 63 H 0.15 0.11 -0.08 -0.55 8.46 8.09 1dqbA9 SER 63 HA 0.03 0.04 0.16 -0.75 4.49 3.96 1dqbA9 SER 63 HB2 0.03 0.22 -1.05 -0.04 3.95 3.11 1dqbA9 SER 63 HB3 0.02 0.32 -0.02 -0.04 3.93 4.21 1dqbA9 CYS 64 H 0.04 0.40 -0.01 -0.55 8.50 8.39 1dqbA9 CYS 64 HA 0.05 -0.01 0.70 -0.75 4.58 4.56 1dqbA9 CYS 64 HB2 0.15 0.21 0.16 -0.04 2.97 3.45 1dqbA9 CYS 64 HB3 0.23 -0.31 -0.02 -0.04 2.97 2.82 1dqbA9 GLU 65 H -0.00 -0.07 -0.30 -0.55 8.60 7.69 1dqbA9 GLU 65 HA 0.14 -0.22 -0.21 -0.75 4.29 3.24 1dqbA9 GLU 65 HB2 -0.10 -0.15 0.10 -0.04 2.09 1.90 1dqbA9 GLU 65 HB3 0.09 0.01 -0.03 -0.04 1.99 2.01 1dqbA9 GLU 65 HG2 -0.12 -0.17 -0.03 -0.04 2.34 1.98 1dqbA9 GLU 65 HG3 -0.23 0.07 -0.08 -0.04 2.34 2.07 1dqbA9 CYS 66 H 0.07 -0.18 0.13 -0.55 8.50 7.98 1dqbA9 CYS 66 HA 0.14 -0.08 0.31 -0.75 4.58 4.20 1dqbA9 CYS 66 HB2 0.10 0.30 0.30 -0.04 2.97 3.62 1dqbA9 CYS 66 HB3 0.08 -0.16 0.21 -0.04 2.97 3.06 1dqbA9 PRO 67 HA 0.09 0.01 0.14 -0.51 4.44 4.17 1dqbA9 PRO 67 HB2 0.09 0.08 -0.04 -0.04 2.28 2.37 1dqbA9 PRO 67 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 1dqbA9 PRO 67 HG2 0.20 -0.03 0.13 -0.04 2.03 2.29 1dqbA9 PRO 67 HG3 0.11 0.08 0.08 -0.04 2.03 2.26 1dqbA9 PRO 67 HD2 0.19 0.45 0.26 -0.04 3.68 4.54 1dqbA9 PRO 67 HD3 0.15 0.58 -0.29 -0.04 3.65 4.06 1dqbA9 GLU 68 H 0.02 0.10 0.00 -0.55 8.60 8.17 1dqbA9 GLU 68 HA 0.06 0.13 0.59 -0.75 4.29 4.31 1dqbA9 GLU 68 HB2 -0.12 -0.04 0.22 -0.04 2.09 2.11 1dqbA9 GLU 68 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1dqbA9 GLU 68 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1dqbA9 GLU 68 HG3 -0.04 -0.08 0.12 -0.04 2.34 2.29 1dqbA9 GLY 69 H 0.16 0.29 0.15 -0.55 8.43 8.49 1dqbA9 GLY 69 HA2 0.21 -0.01 0.45 -0.51 4.01 4.14 1dqbA9 GLY 69 HA3 0.21 -0.00 0.63 -0.51 4.01 4.34 1dqbA9 TYR 70 H 0.20 -0.06 -0.16 -0.55 8.29 7.72 1dqbA9 TYR 70 HA 0.03 0.47 -0.16 -0.75 4.56 4.14 1dqbA9 TYR 70 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1dqbA9 TYR 70 HB3 -0.02 -0.28 0.10 -0.04 2.98 2.74 1dqbA9 TYR 70 HD2 0.00 0.11 -0.02 -0.04 7.15 7.20 1dqbA9 TYR 70 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1dqbA9 ILE 71 H -0.76 0.09 -0.01 -0.55 8.25 7.02 1dqbA9 ILE 71 HA -0.14 0.25 0.21 -0.75 4.18 3.75 1dqbA9 ILE 71 HB -0.39 -0.04 0.10 -0.04 1.89 1.52 1dqbA9 ILE 71 HG12 -0.22 -0.06 -0.05 -0.04 1.49 1.12 1dqbA9 ILE 71 HG13 -0.12 -0.01 0.02 -0.04 1.21 1.06 1dqbA9 ILE 71 HG23 -0.14 0.01 0.12 -0.04 0.93 0.88 1dqbA9 ILE 71 HD13 -0.00 0.04 -0.07 -0.04 0.88 0.81 1dqbA9 LEU 72 H -0.10 -0.04 -0.05 -0.55 8.37 7.63 1dqbA9 LEU 72 HA -0.01 0.04 0.10 -0.75 4.35 3.73 1dqbA9 LEU 72 HB2 0.04 0.02 -0.53 -0.04 1.64 1.12 1dqbA9 LEU 72 HB3 -0.13 0.12 -0.90 -0.04 1.64 0.70 1dqbA9 LEU 72 HG -0.23 -0.15 -0.73 -0.04 1.64 0.48 1dqbA9 LEU 72 HD13 0.01 -0.01 -0.47 -0.04 0.93 0.42 1dqbA9 LEU 72 HD23 -0.81 0.12 -0.24 -0.04 0.89 -0.08 1dqbA9 ASP 73 H -0.06 0.14 -0.28 -0.55 8.40 7.64 1dqbA9 ASP 73 HA -0.10 0.11 0.81 -0.75 4.63 4.70 1dqbA9 ASP 73 HB2 -0.07 0.11 -0.07 -0.04 2.71 2.63 1dqbA9 ASP 73 HB3 -0.06 -0.04 -0.39 -0.04 2.70 2.16 1dqbA9 ASP 74 H -0.09 0.23 0.04 -0.55 8.40 8.04 1dqbA9 ASP 74 HA -0.04 0.06 0.45 -0.75 4.63 4.34 1dqbA9 ASP 74 HB2 -0.03 0.13 -0.46 -0.04 2.71 2.30 1dqbA9 ASP 74 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 1dqbA9 GLY 75 H 0.03 0.06 0.13 -0.55 8.43 8.10 1dqbA9 GLY 75 HA2 -0.09 0.05 0.18 -0.51 4.01 3.65 1dqbA9 GLY 75 HA3 -0.00 0.15 0.34 -0.51 4.01 3.99 1dqbA9 PHE 76 H 0.09 -0.06 0.07 -0.55 8.34 7.89 1dqbA9 PHE 76 HA 0.02 0.07 -0.52 -0.75 4.62 3.44 1dqbA9 PHE 76 HB2 0.01 -0.15 0.26 -0.04 3.15 3.23 1dqbA9 PHE 76 HB3 0.02 0.51 0.26 -0.04 3.06 3.81 1dqbA9 PHE 76 HD2 0.03 0.11 0.19 -0.04 7.28 7.56 1dqbA9 PHE 76 HE2 0.03 -0.04 0.11 -0.04 7.38 7.43 1dqbA9 PHE 76 HZ 0.02 -0.08 0.05 -0.04 7.32 7.27 1dqbA9 ILE 77 H 0.03 -0.07 -0.44 -0.55 8.25 7.22 1dqbA9 ILE 77 HA 0.06 -0.03 -0.35 -0.75 4.18 3.10 1dqbA9 ILE 77 HB 0.01 -0.03 0.35 -0.04 1.89 2.18 1dqbA9 ILE 77 HG12 -0.02 -0.34 0.06 -0.04 1.49 1.15 1dqbA9 ILE 77 HG13 -0.03 -0.07 -0.06 -0.04 1.21 1.00 1dqbA9 ILE 77 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1dqbA9 ILE 77 HD13 -0.03 0.09 -0.16 -0.04 0.88 0.74 1dqbA9 CYS 78 H -0.03 0.02 0.03 -0.55 8.50 7.97 1dqbA9 CYS 78 HA 0.02 0.15 -0.24 -0.75 4.58 3.75 1dqbA9 CYS 78 HB2 -0.06 -0.08 0.26 -0.04 2.97 3.05 1dqbA9 CYS 78 HB3 -0.05 0.13 0.07 -0.04 2.97 3.08 1dqbA9 THR 79 H -0.07 0.07 0.10 -0.55 8.28 7.84 1dqbA9 THR 79 HA -0.04 0.04 0.49 -0.75 4.39 4.12 1dqbA9 THR 79 HB -0.04 0.08 -0.29 -0.04 4.32 4.03 1dqbA9 THR 79 HG23 -0.08 -0.04 -0.14 -0.04 1.22 0.92 1dqbA9 ASP 80 H -0.05 -0.01 0.18 -0.55 8.40 7.97 1dqbA9 ASP 80 HA -0.06 0.02 0.44 -0.75 4.63 4.28 1dqbA9 ASP 80 HB2 -0.04 0.01 -0.05 -0.04 2.71 2.59 1dqbA9 ASP 80 HB3 -0.04 0.00 0.21 -0.04 2.70 2.83 1dqbA9 ILE 81 H -0.07 0.19 -0.02 -0.55 8.25 7.80 1dqbA9 ILE 81 HA -0.04 0.13 0.23 -0.75 4.18 3.74 1dqbA9 ILE 81 HB -0.03 -0.01 -0.06 -0.04 1.89 1.74 1dqbA9 ILE 81 HG12 -0.05 -0.08 0.14 -0.04 1.49 1.46 1dqbA9 ILE 81 HG13 -0.03 -0.01 0.08 -0.04 1.21 1.21 1dqbA9 ILE 81 HG23 -0.03 0.08 0.07 -0.04 0.93 1.01 1dqbA9 ILE 81 HD13 -0.04 0.06 0.06 -0.04 0.88 0.92 1dqbA9 ASP 82 H -0.03 0.09 -0.07 -0.55 8.40 7.84 1dqbA9 ASP 82 HA -0.03 0.14 0.12 -0.75 4.63 4.11 1dqbA9 ASP 82 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 1dqbA9 ASP 82 HB3 -0.02 0.04 0.14 -0.04 2.70 2.81 1dqbA9 GLU 83 H -0.03 0.09 -0.18 -0.55 8.60 7.93 1dqbA9 GLU 83 HA -0.03 -0.01 0.13 -0.75 4.29 3.64 1dqbA9 GLU 83 HB2 -0.03 0.06 -0.06 -0.04 2.09 2.03 1dqbA9 GLU 83 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1dqbA9 GLU 83 HG2 -0.02 -0.07 -0.21 -0.04 2.34 2.00 1dqbA9 GLU 83 HG3 -0.02 0.12 -0.29 -0.04 2.34 2.11