============================================================================= 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 -3.223 -16.436 22.005 -99.200 -91.000 PHE 9 1.000 0.056 0.483 21.765 -99.200 -91.000 TYR 15 0.840 -0.593 7.662 6.161 -99.200 -91.000 TYR 25 0.840 -4.573 -5.159 13.923 -99.200 -91.000 PHE 33 1.000 1.576 5.390 -2.642 -99.200 -91.000 HIS 38 0.900 7.856 -8.090 1.936 -99.200 -91.000 HIS 41 0.900 4.829 -3.859 8.307 -99.200 -91.000 PHE 46 1.000 -2.225 -3.832 -4.033 -99.200 -91.000 TYR 70 0.840 14.346 -2.115 -6.770 -99.200 -91.000 PHE 76 1.000 11.392 3.742 -14.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA7 HIS 1 HA 0.02 -0.09 0.18 -0.75 4.63 3.98 1dqbA7 HIS 1 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 1dqbA7 HIS 1 HB3 0.01 -0.00 0.15 -0.04 3.20 3.31 1dqbA7 HIS 1 HD2 0.00 0.00 0.07 -0.04 6.97 7.00 1dqbA7 HIS 1 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1dqbA7 MET 2 H 0.04 0.28 0.16 -0.55 8.47 8.40 1dqbA7 MET 2 HA -0.12 0.03 0.08 -0.75 4.52 3.75 1dqbA7 MET 2 HB2 -0.10 0.35 -0.47 -0.04 2.15 1.89 1dqbA7 MET 2 HB3 -0.05 -0.02 0.07 -0.04 2.03 1.99 1dqbA7 MET 2 HG2 -0.14 0.00 -0.01 -0.04 2.63 2.44 1dqbA7 MET 2 HG3 -0.31 0.04 -0.12 -0.04 2.56 2.13 1dqbA7 MET 2 HE3 -0.05 0.02 -0.00 -0.04 2.10 2.03 1dqbA7 GLU 3 H -0.04 0.04 0.06 -0.55 8.60 8.11 1dqbA7 GLU 3 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1dqbA7 GLU 3 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1dqbA7 GLU 3 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1dqbA7 GLU 3 HG2 -0.01 0.05 -0.50 -0.04 2.34 1.84 1dqbA7 GLU 3 HG3 -0.03 0.07 -0.06 -0.04 2.34 2.27 1dqbA7 PRO 4 HA 0.04 0.22 0.53 -0.51 4.44 4.72 1dqbA7 PRO 4 HB2 0.10 -0.04 0.13 -0.04 2.28 2.43 1dqbA7 PRO 4 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1dqbA7 PRO 4 HG2 0.11 -0.00 0.03 -0.04 2.03 2.13 1dqbA7 PRO 4 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1dqbA7 PRO 4 HD2 0.07 0.08 0.17 -0.04 3.68 3.95 1dqbA7 PRO 4 HD3 0.03 0.10 0.00 -0.04 3.65 3.74 1dqbA7 VAL 5 H 0.04 0.14 -0.84 -0.55 8.24 7.02 1dqbA7 VAL 5 HA 0.01 -0.05 0.17 -0.75 4.13 3.51 1dqbA7 VAL 5 HB -0.04 -0.13 0.08 -0.04 2.12 1.99 1dqbA7 VAL 5 HG13 0.06 -0.02 0.07 -0.04 0.97 1.05 1dqbA7 VAL 5 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.71 1dqbA7 ASP 6 H -0.01 0.30 -0.42 -0.55 8.40 7.73 1dqbA7 ASP 6 HA 0.05 0.32 -0.12 -0.75 4.63 4.13 1dqbA7 ASP 6 HB2 0.10 -0.02 0.17 -0.04 2.71 2.92 1dqbA7 ASP 6 HB3 -0.04 -0.40 0.29 -0.04 2.70 2.51 1dqbA7 PRO 7 HA -0.20 0.46 -0.02 -0.51 4.44 4.17 1dqbA7 PRO 7 HB2 -0.19 -0.07 -0.08 -0.04 2.28 1.90 1dqbA7 PRO 7 HB3 0.17 0.03 0.11 -0.04 2.02 2.28 1dqbA7 PRO 7 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.04 1dqbA7 PRO 7 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 1dqbA7 PRO 7 HD2 -0.05 -0.05 0.06 -0.04 3.68 3.60 1dqbA7 PRO 7 HD3 -0.02 0.21 -0.23 -0.04 3.65 3.58 1dqbA7 CYS 8 H -0.21 0.07 0.24 -0.55 8.50 8.06 1dqbA7 CYS 8 HA -0.41 0.08 0.35 -0.75 4.58 3.85 1dqbA7 CYS 8 HB2 -0.06 0.03 0.13 -0.04 2.97 3.03 1dqbA7 CYS 8 HB3 -0.05 -0.03 0.28 -0.04 2.97 3.13 1dqbA7 PHE 9 H 0.07 0.07 0.17 -0.55 8.34 8.09 1dqbA7 PHE 9 HA -0.07 0.02 0.41 -0.75 4.62 4.22 1dqbA7 PHE 9 HB2 -0.07 0.02 0.19 -0.04 3.15 3.26 1dqbA7 PHE 9 HB3 -0.09 0.12 0.13 -0.04 3.06 3.18 1dqbA7 PHE 9 HD2 -0.04 0.12 -0.07 -0.04 7.28 7.25 1dqbA7 PHE 9 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 1dqbA7 PHE 9 HZ -0.02 0.02 0.01 -0.04 7.32 7.28 1dqbA7 ARG 10 H -2.13 0.09 0.14 -0.55 8.46 6.01 1dqbA7 ARG 10 HA -0.69 -0.02 0.37 -0.75 4.34 3.25 1dqbA7 ARG 10 HB2 -0.25 0.01 0.41 -0.04 1.90 2.02 1dqbA7 ARG 10 HB3 -0.16 0.18 0.12 -0.04 1.80 1.90 1dqbA7 ARG 10 HG2 -0.36 -0.10 0.11 -0.04 1.67 1.28 1dqbA7 ARG 10 HG3 -0.14 -0.05 0.04 -0.04 1.67 1.48 1dqbA7 ARG 10 HD2 -0.11 0.15 0.10 -0.04 3.22 3.32 1dqbA7 ARG 10 HD3 -0.17 -0.04 0.12 -0.04 3.22 3.08 1dqbA7 ALA 11 H -0.25 -0.22 -0.15 -0.55 8.40 7.24 1dqbA7 ALA 11 HA -0.08 0.34 -0.18 -0.75 4.34 3.67 1dqbA7 ALA 11 HB3 -0.02 -0.14 -0.02 -0.04 1.41 1.20 1dqbA7 ASN 12 H 0.09 -0.02 0.04 -0.55 8.53 8.09 1dqbA7 ASN 12 HA -0.01 -0.01 0.10 -0.75 4.76 4.08 1dqbA7 ASN 12 HB2 -0.15 0.27 0.03 -0.04 2.88 2.99 1dqbA7 ASN 12 HB3 -0.11 -0.06 0.10 -0.04 2.79 2.68 1dqbA7 ASN 12 HD21 -0.15 -0.23 -0.27 -0.04 7.03 6.34 1dqbA7 ASN 12 HD22 -0.13 0.92 0.10 -0.04 7.74 8.58 1dqbA7 CYS 13 H 0.13 -0.01 0.09 -0.55 8.50 8.16 1dqbA7 CYS 13 HA 0.17 0.14 0.55 -0.75 4.58 4.68 1dqbA7 CYS 13 HB2 0.09 -0.06 -0.02 -0.04 2.97 2.94 1dqbA7 CYS 13 HB3 0.13 -0.05 -0.23 -0.04 2.97 2.78 1dqbA7 GLU 14 H 0.14 0.07 0.12 -0.55 8.60 8.39 1dqbA7 GLU 14 HA 0.08 0.19 0.62 -0.75 4.29 4.43 1dqbA7 GLU 14 HB2 0.15 0.14 0.03 -0.04 2.09 2.38 1dqbA7 GLU 14 HB3 0.08 -0.13 0.13 -0.04 1.99 2.03 1dqbA7 GLU 14 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1dqbA7 GLU 14 HG3 0.07 0.01 0.01 -0.04 2.34 2.40 1dqbA7 TYR 15 H 0.19 0.02 0.10 -0.55 8.29 8.06 1dqbA7 TYR 15 HA 0.01 0.22 0.17 -0.75 4.56 4.20 1dqbA7 TYR 15 HB2 0.00 0.05 0.20 -0.04 3.06 3.27 1dqbA7 TYR 15 HB3 0.02 -0.14 0.17 -0.04 2.98 2.99 1dqbA7 TYR 15 HD2 -0.02 -0.08 0.05 -0.04 7.15 7.06 1dqbA7 TYR 15 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 1dqbA7 GLN 16 H 0.62 0.05 0.01 -0.55 8.47 8.61 1dqbA7 GLN 16 HA 0.10 0.37 0.81 -0.75 4.36 4.89 1dqbA7 GLN 16 HB2 0.02 0.06 -0.28 -0.04 2.15 1.91 1dqbA7 GLN 16 HB3 0.16 0.05 0.04 -0.04 2.02 2.23 1dqbA7 GLN 16 HG2 0.06 -0.03 0.13 -0.04 2.40 2.52 1dqbA7 GLN 16 HG3 0.03 0.17 -0.03 -0.04 2.39 2.53 1dqbA7 GLN 16 HE21 0.05 -0.05 0.09 -0.04 6.97 7.03 1dqbA7 GLN 16 HE22 0.03 0.04 0.02 -0.04 7.69 7.75 1dqbA7 CYS 17 H 0.10 0.17 0.08 -0.55 8.50 8.30 1dqbA7 CYS 17 HA 0.10 0.23 0.21 -0.75 4.58 4.37 1dqbA7 CYS 17 HB2 0.05 0.02 0.18 -0.04 2.97 3.17 1dqbA7 CYS 17 HB3 0.03 0.01 0.04 -0.04 2.97 3.01 1dqbA7 GLN 18 H 0.08 0.72 0.48 -0.55 8.47 9.21 1dqbA7 GLN 18 HA 0.04 0.02 0.28 -0.75 4.36 3.94 1dqbA7 GLN 18 HB2 0.03 0.04 -0.20 -0.04 2.15 1.98 1dqbA7 GLN 18 HB3 0.07 -0.22 0.04 -0.04 2.02 1.87 1dqbA7 GLN 18 HG2 0.02 -0.13 -0.62 -0.04 2.40 1.63 1dqbA7 GLN 18 HG3 0.03 0.33 -0.59 -0.04 2.39 2.12 1dqbA7 GLN 18 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1dqbA7 GLN 18 HE22 -0.02 0.13 -0.06 -0.04 7.69 7.70 1dqbA7 PRO 19 HA 0.12 -0.07 0.28 -0.51 4.44 4.26 1dqbA7 PRO 19 HB2 0.10 -0.03 -0.08 -0.04 2.28 2.22 1dqbA7 PRO 19 HB3 0.19 -0.01 0.03 -0.04 2.02 2.19 1dqbA7 PRO 19 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 1dqbA7 PRO 19 HG3 0.03 -0.02 0.02 -0.04 2.03 2.02 1dqbA7 PRO 19 HD2 0.04 0.19 -0.02 -0.04 3.68 3.85 1dqbA7 PRO 19 HD3 0.04 0.15 -0.41 -0.04 3.65 3.39 1dqbA7 LEU 20 H 0.09 -0.08 -0.03 -0.55 8.37 7.81 1dqbA7 LEU 20 HA 0.03 0.37 0.89 -0.75 4.35 4.89 1dqbA7 LEU 20 HB2 0.01 0.06 -0.05 -0.04 1.64 1.62 1dqbA7 LEU 20 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1dqbA7 LEU 20 HG 0.01 0.11 -0.18 -0.04 1.64 1.54 1dqbA7 LEU 20 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1dqbA7 LEU 20 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 1dqbA7 ASN 21 H 0.05 0.26 -0.32 -0.55 8.53 7.97 1dqbA7 ASN 21 HA 0.05 -0.04 0.51 -0.75 4.76 4.53 1dqbA7 ASN 21 HB2 0.02 0.03 0.06 -0.04 2.88 2.96 1dqbA7 ASN 21 HB3 0.02 0.07 -0.05 -0.04 2.79 2.79 1dqbA7 ASN 21 HD21 0.02 0.00 0.01 -0.04 7.03 7.01 1dqbA7 ASN 21 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1dqbA7 GLN 22 H -0.00 0.22 -0.01 -0.55 8.47 8.13 1dqbA7 GLN 22 HA 0.03 -0.02 0.32 -0.75 4.36 3.94 1dqbA7 GLN 22 HB2 0.01 0.10 -0.08 -0.04 2.15 2.14 1dqbA7 GLN 22 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1dqbA7 GLN 22 HG2 0.02 0.01 -0.05 -0.04 2.40 2.34 1dqbA7 GLN 22 HG3 0.02 -0.00 -0.17 -0.04 2.39 2.19 1dqbA7 GLN 22 HE21 0.01 0.02 -0.05 -0.04 6.97 6.90 1dqbA7 GLN 22 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1dqbA7 THR 23 H 0.05 0.17 0.09 -0.55 8.28 8.05 1dqbA7 THR 23 HA 0.05 -0.08 0.36 -0.75 4.39 3.96 1dqbA7 THR 23 HB 0.26 -0.16 -0.03 -0.04 4.32 4.35 1dqbA7 THR 23 HG23 0.14 0.02 0.10 -0.04 1.22 1.44 1dqbA7 SER 24 H -0.01 0.53 -0.12 -0.55 8.46 8.32 1dqbA7 SER 24 HA -0.09 0.15 0.47 -0.75 4.49 4.27 1dqbA7 SER 24 HB2 -0.02 0.18 0.09 -0.04 3.95 4.17 1dqbA7 SER 24 HB3 0.01 -0.53 -0.00 -0.04 3.93 3.37 1dqbA7 TYR 25 H -0.04 -0.26 -0.79 -0.55 8.29 6.66 1dqbA7 TYR 25 HA 0.01 -0.55 0.08 -0.75 4.56 3.34 1dqbA7 TYR 25 HB2 0.02 -0.00 -0.17 -0.04 3.06 2.87 1dqbA7 TYR 25 HB3 0.02 -0.06 -0.03 -0.04 2.98 2.87 1dqbA7 TYR 25 HD2 0.02 -0.14 -0.19 -0.04 7.15 6.80 1dqbA7 TYR 25 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1dqbA7 LEU 26 H 0.14 -0.27 0.01 -0.55 8.37 7.70 1dqbA7 LEU 26 HA 0.06 0.42 0.25 -0.75 4.35 4.32 1dqbA7 LEU 26 HB2 -0.01 0.19 -0.17 -0.04 1.64 1.60 1dqbA7 LEU 26 HB3 0.03 -0.23 -0.14 -0.04 1.64 1.25 1dqbA7 LEU 26 HG 0.03 -0.14 -0.45 -0.04 1.64 1.04 1dqbA7 LEU 26 HD13 -0.03 0.08 -0.20 -0.04 0.93 0.74 1dqbA7 LEU 26 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.70 1dqbA7 CYS 27 H 0.04 0.28 0.06 -0.55 8.50 8.32 1dqbA7 CYS 27 HA 0.11 0.34 0.74 -0.75 4.58 5.01 1dqbA7 CYS 27 HB2 0.08 0.16 -0.10 -0.04 2.97 3.07 1dqbA7 CYS 27 HB3 0.12 -0.23 0.10 -0.04 2.97 2.92 1dqbA7 VAL 28 H 0.14 0.31 0.27 -0.55 8.24 8.41 1dqbA7 VAL 28 HA -0.00 0.03 -0.21 -0.75 4.13 3.18 1dqbA7 VAL 28 HB 0.04 -0.23 0.05 -0.04 2.12 1.94 1dqbA7 VAL 28 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.59 1dqbA7 VAL 28 HG23 0.14 -0.00 -0.55 -0.04 0.95 0.50 1dqbA7 CYS 29 H -0.03 0.17 0.13 -0.55 8.50 8.22 1dqbA7 CYS 29 HA -0.69 -0.08 0.16 -0.75 4.58 3.22 1dqbA7 CYS 29 HB2 0.03 0.41 0.27 -0.04 2.97 3.63 1dqbA7 CYS 29 HB3 0.08 0.02 0.16 -0.04 2.97 3.19 1dqbA7 ALA 30 H -0.25 0.05 0.12 -0.55 8.40 7.77 1dqbA7 ALA 30 HA -0.36 0.01 -0.21 -0.75 4.34 3.03 1dqbA7 ALA 30 HB3 -0.40 0.01 0.12 -0.04 1.41 1.09 1dqbA7 GLU 31 H -0.08 0.11 0.13 -0.55 8.60 8.22 1dqbA7 GLU 31 HA 0.05 0.12 0.21 -0.75 4.29 3.92 1dqbA7 GLU 31 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1dqbA7 GLU 31 HB3 -0.02 0.04 0.22 -0.04 1.99 2.18 1dqbA7 GLU 31 HG2 0.04 -0.07 -0.35 -0.04 2.34 1.91 1dqbA7 GLU 31 HG3 0.01 0.00 -0.03 -0.04 2.34 2.29 1dqbA7 GLY 32 H 0.08 0.14 0.02 -0.55 8.43 8.12 1dqbA7 GLY 32 HA2 0.07 -0.02 0.26 -0.51 4.01 3.81 1dqbA7 GLY 32 HA3 0.11 0.25 0.50 -0.51 4.01 4.36 1dqbA7 PHE 33 H 0.17 0.19 -0.28 -0.55 8.34 7.86 1dqbA7 PHE 33 HA 0.07 -0.13 0.48 -0.75 4.62 4.29 1dqbA7 PHE 33 HB2 -0.04 0.01 -0.24 -0.04 3.15 2.84 1dqbA7 PHE 33 HB3 0.00 -0.04 0.05 -0.04 3.06 3.03 1dqbA7 PHE 33 HD2 0.02 -0.00 -0.40 -0.04 7.28 6.86 1dqbA7 PHE 33 HE2 0.03 0.04 -0.01 -0.04 7.38 7.40 1dqbA7 PHE 33 HZ 0.03 0.02 -0.00 -0.04 7.32 7.33 1dqbA7 ALA 34 H 0.07 -0.03 -0.23 -0.55 8.40 7.67 1dqbA7 ALA 34 HA -0.12 0.02 -0.40 -0.75 4.34 3.09 1dqbA7 ALA 34 HB3 -0.79 0.04 -0.14 -0.04 1.41 0.48 1dqbA7 PRO 35 HA -0.06 0.20 -0.05 -0.51 4.44 4.01 1dqbA7 PRO 35 HB2 -0.12 0.24 0.11 -0.04 2.28 2.47 1dqbA7 PRO 35 HB3 -0.06 0.02 0.23 -0.04 2.02 2.16 1dqbA7 PRO 35 HG2 -0.21 -0.02 0.11 -0.04 2.03 1.86 1dqbA7 PRO 35 HG3 -0.10 -0.04 0.12 -0.04 2.03 1.98 1dqbA7 PRO 35 HD2 -0.33 -0.03 0.04 -0.04 3.68 3.32 1dqbA7 PRO 35 HD3 -0.13 0.10 -0.25 -0.04 3.65 3.33 1dqbA7 ILE 36 H 0.06 -0.26 -0.39 -0.55 8.25 7.12 1dqbA7 ILE 36 HA 0.28 0.10 0.35 -0.75 4.18 4.16 1dqbA7 ILE 36 HB 0.08 -0.07 -0.17 -0.04 1.89 1.69 1dqbA7 ILE 36 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 1dqbA7 ILE 36 HG13 0.01 0.03 -0.08 -0.04 1.21 1.13 1dqbA7 ILE 36 HG23 0.05 0.05 -0.38 -0.04 0.93 0.60 1dqbA7 ILE 36 HD13 0.00 0.04 -0.52 -0.04 0.88 0.36 1dqbA7 PRO 37 HA 0.06 0.11 0.38 -0.51 4.44 4.48 1dqbA7 PRO 37 HB2 -0.15 -0.13 0.01 -0.04 2.28 1.96 1dqbA7 PRO 37 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1dqbA7 PRO 37 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 1dqbA7 PRO 37 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1dqbA7 PRO 37 HD2 0.12 0.09 0.10 -0.04 3.68 3.95 1dqbA7 PRO 37 HD3 0.20 0.17 -0.03 -0.04 3.65 3.95 1dqbA7 HIS 38 H -0.27 0.07 -0.04 -0.55 8.41 7.62 1dqbA7 HIS 38 HA 0.01 0.05 0.01 -0.75 4.63 3.95 1dqbA7 HIS 38 HB2 0.03 0.07 0.07 -0.04 3.26 3.39 1dqbA7 HIS 38 HB3 0.01 0.03 0.08 -0.04 3.20 3.28 1dqbA7 HIS 38 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1dqbA7 HIS 38 HE1 0.01 0.05 -0.03 -0.04 7.75 7.74 1dqbA7 GLU 39 H 0.11 -0.03 0.15 -0.55 8.60 8.28 1dqbA7 GLU 39 HA 0.06 0.06 -0.05 -0.75 4.29 3.60 1dqbA7 GLU 39 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 1dqbA7 GLU 39 HB3 0.36 0.06 -0.17 -0.04 1.99 2.19 1dqbA7 GLU 39 HG2 -0.36 -0.08 0.06 -0.04 2.34 1.93 1dqbA7 GLU 39 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.29 1dqbA7 PRO 40 HA 0.05 0.13 0.76 -0.51 4.44 4.88 1dqbA7 PRO 40 HB2 0.02 0.04 0.22 -0.04 2.28 2.53 1dqbA7 PRO 40 HB3 -0.00 0.06 0.16 -0.04 2.02 2.19 1dqbA7 PRO 40 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1dqbA7 PRO 40 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1dqbA7 PRO 40 HD2 0.06 0.02 0.09 -0.04 3.68 3.81 1dqbA7 PRO 40 HD3 0.05 0.17 -0.10 -0.04 3.65 3.73 1dqbA7 HIS 41 H 0.02 0.35 -0.27 -0.55 8.41 7.96 1dqbA7 HIS 41 HA 0.03 0.00 -0.25 -0.75 4.63 3.66 1dqbA7 HIS 41 HB2 0.04 -0.13 -0.03 -0.04 3.26 3.11 1dqbA7 HIS 41 HB3 0.04 0.13 0.11 -0.04 3.20 3.43 1dqbA7 HIS 41 HD2 0.02 0.22 0.02 -0.04 6.97 7.19 1dqbA7 HIS 41 HE1 -0.06 -0.06 -0.09 -0.04 7.75 7.49 1dqbA7 ARG 42 H -0.09 0.23 0.27 -0.55 8.46 8.32 1dqbA7 ARG 42 HA -0.14 0.03 0.27 -0.75 4.34 3.73 1dqbA7 ARG 42 HB2 -0.07 0.16 0.02 -0.04 1.90 1.97 1dqbA7 ARG 42 HB3 -0.03 0.29 0.01 -0.04 1.80 2.03 1dqbA7 ARG 42 HG2 -0.15 0.03 0.01 -0.04 1.67 1.53 1dqbA7 ARG 42 HG3 -0.68 -0.07 -0.13 -0.04 1.67 0.75 1dqbA7 ARG 42 HD2 -0.28 0.04 0.01 -0.04 3.22 2.95 1dqbA7 ARG 42 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1dqbA7 CYS 43 H 0.04 0.01 0.18 -0.55 8.50 8.19 1dqbA7 CYS 43 HA 0.07 0.16 -0.23 -0.75 4.58 3.83 1dqbA7 CYS 43 HB2 0.37 -0.08 -0.08 -0.04 2.97 3.14 1dqbA7 CYS 43 HB3 0.19 0.43 -0.00 -0.04 2.97 3.54 1dqbA7 GLN 44 H 0.12 -0.09 -0.30 -0.55 8.47 7.65 1dqbA7 GLN 44 HA 0.17 0.03 -0.08 -0.75 4.36 3.72 1dqbA7 GLN 44 HB2 0.07 0.17 0.25 -0.04 2.15 2.60 1dqbA7 GLN 44 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1dqbA7 GLN 44 HG2 0.06 0.11 -0.08 -0.04 2.40 2.44 1dqbA7 GLN 44 HG3 0.10 -0.07 0.06 -0.04 2.39 2.44 1dqbA7 GLN 44 HE21 0.09 -0.07 0.04 -0.04 6.97 7.00 1dqbA7 GLN 44 HE22 0.09 -0.09 0.08 -0.04 7.69 7.73 1dqbA7 MET 45 H -0.02 0.18 0.02 -0.55 8.47 8.10 1dqbA7 MET 45 HA -0.90 -0.04 0.21 -0.75 4.52 3.04 1dqbA7 MET 45 HB2 -1.61 0.17 0.13 -0.04 2.15 0.80 1dqbA7 MET 45 HB3 -0.65 0.02 0.16 -0.04 2.03 1.53 1dqbA7 MET 45 HG2 -0.20 -0.03 0.09 -0.04 2.63 2.44 1dqbA7 MET 45 HG3 -0.20 -0.03 0.17 -0.04 2.56 2.46 1dqbA7 MET 45 HE3 -0.15 -0.07 0.06 -0.04 2.10 1.89 1dqbA7 PHE 46 H -0.17 0.27 -0.30 -0.55 8.34 7.59 1dqbA7 PHE 46 HA -0.12 0.25 -0.35 -0.75 4.62 3.64 1dqbA7 PHE 46 HB2 -0.07 -0.34 -0.13 -0.04 3.15 2.57 1dqbA7 PHE 46 HB3 -0.10 -0.06 -0.14 -0.04 3.06 2.72 1dqbA7 PHE 46 HD2 -0.05 -0.13 -0.01 -0.04 7.28 7.05 1dqbA7 PHE 46 HE2 -0.03 -0.04 -0.03 -0.04 7.38 7.24 1dqbA7 PHE 46 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 1dqbA7 CYS 47 H -0.20 0.59 0.17 -0.55 8.50 8.50 1dqbA7 CYS 47 HA -0.13 -0.04 -0.02 -0.75 4.58 3.64 1dqbA7 CYS 47 HB2 -0.12 -0.22 -0.00 -0.04 2.97 2.58 1dqbA7 CYS 47 HB3 -0.15 0.40 0.09 -0.04 2.97 3.27 1dqbA7 ASN 48 H -0.13 -0.07 0.01 -0.55 8.53 7.80 1dqbA7 ASN 48 HA -0.31 0.25 -0.53 -0.75 4.76 3.42 1dqbA7 ASN 48 HB2 0.02 -0.03 -0.01 -0.04 2.88 2.82 1dqbA7 ASN 48 HB3 -0.02 -0.09 0.10 -0.04 2.79 2.74 1dqbA7 ASN 48 HD21 0.04 0.00 -0.04 -0.04 7.03 6.98 1dqbA7 ASN 48 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 1dqbA7 GLN 49 H -0.05 0.10 0.02 -0.55 8.47 8.00 1dqbA7 GLN 49 HA -0.08 -0.02 0.27 -0.75 4.36 3.78 1dqbA7 GLN 49 HB2 -0.01 -0.01 -0.15 -0.04 2.15 1.94 1dqbA7 GLN 49 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 1dqbA7 GLN 49 HG2 -0.04 -0.11 0.13 -0.04 2.40 2.33 1dqbA7 GLN 49 HG3 -0.07 0.29 0.35 -0.04 2.39 2.92 1dqbA7 GLN 49 HE21 0.03 0.11 0.02 -0.04 6.97 7.09 1dqbA7 GLN 49 HE22 0.02 -0.05 -0.00 -0.04 7.69 7.62 1dqbA7 THR 50 H -0.05 -0.02 -0.06 -0.55 8.28 7.60 1dqbA7 THR 50 HA -0.04 0.02 -0.00 -0.75 4.39 3.61 1dqbA7 THR 50 HB -0.02 0.05 -0.12 -0.04 4.32 4.19 1dqbA7 THR 50 HG23 -0.02 0.04 0.22 -0.04 1.22 1.43 1dqbA7 ALA 51 H -0.06 0.14 0.09 -0.55 8.40 8.02 1dqbA7 ALA 51 HA -0.08 -0.14 0.13 -0.75 4.34 3.49 1dqbA7 ALA 51 HB3 -0.11 0.08 0.03 -0.04 1.41 1.37 1dqbA7 CYS 52 H -0.08 0.20 -0.09 -0.55 8.50 7.98 1dqbA7 CYS 52 HA -0.04 0.30 -0.53 -0.75 4.58 3.55 1dqbA7 CYS 52 HB2 -0.07 -0.10 0.01 -0.04 2.97 2.77 1dqbA7 CYS 52 HB3 -0.07 0.10 -0.09 -0.04 2.97 2.86 1dqbA7 PRO 53 HA -0.03 -0.02 -0.09 -0.51 4.44 3.79 1dqbA7 PRO 53 HB2 -0.01 0.07 0.26 -0.04 2.28 2.56 1dqbA7 PRO 53 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 1dqbA7 PRO 53 HG2 -0.01 0.11 0.11 -0.04 2.03 2.21 1dqbA7 PRO 53 HG3 -0.01 0.09 0.17 -0.04 2.03 2.24 1dqbA7 PRO 53 HD2 -0.01 0.13 -0.12 -0.04 3.68 3.64 1dqbA7 PRO 53 HD3 -0.02 0.15 0.13 -0.04 3.65 3.86 1dqbA7 ALA 54 H -0.01 0.28 0.31 -0.55 8.40 8.43 1dqbA7 ALA 54 HA 0.02 -0.06 0.23 -0.75 4.34 3.78 1dqbA7 ALA 54 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 1dqbA7 ASP 55 H 0.03 0.03 -0.07 -0.55 8.40 7.84 1dqbA7 ASP 55 HA 0.03 0.16 -0.29 -0.75 4.63 3.78 1dqbA7 ASP 55 HB2 0.01 0.20 0.28 -0.04 2.71 3.16 1dqbA7 ASP 55 HB3 0.01 -0.13 0.25 -0.04 2.70 2.80 1dqbA7 CYS 56 H 0.01 0.09 0.10 -0.55 8.50 8.16 1dqbA7 CYS 56 HA 0.01 0.02 0.37 -0.75 4.58 4.23 1dqbA7 CYS 56 HB2 0.02 0.12 0.04 -0.04 2.97 3.11 1dqbA7 CYS 56 HB3 0.04 -0.36 -0.36 -0.04 2.97 2.24 1dqbA7 ASP 57 H 0.02 0.22 0.22 -0.55 8.40 8.30 1dqbA7 ASP 57 HA -0.02 0.09 0.02 -0.75 4.63 3.97 1dqbA7 ASP 57 HB2 0.01 -0.02 -0.29 -0.04 2.71 2.37 1dqbA7 ASP 57 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1dqbA7 PRO 58 HA -0.04 0.13 -0.06 -0.51 4.44 3.96 1dqbA7 PRO 58 HB2 -0.02 0.02 -0.11 -0.04 2.28 2.13 1dqbA7 PRO 58 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1dqbA7 PRO 58 HG2 -0.02 -0.02 0.00 -0.04 2.03 1.95 1dqbA7 PRO 58 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 1dqbA7 PRO 58 HD2 -0.02 -0.09 -0.28 -0.04 3.68 3.25 1dqbA7 PRO 58 HD3 -0.06 0.28 -0.06 -0.04 3.65 3.77 1dqbA7 ASN 59 H -0.01 -0.05 0.14 -0.55 8.53 8.06 1dqbA7 ASN 59 HA -0.00 0.05 0.07 -0.75 4.76 4.12 1dqbA7 ASN 59 HB2 0.01 -0.14 0.38 -0.04 2.88 3.08 1dqbA7 ASN 59 HB3 0.01 -0.11 0.04 -0.04 2.79 2.69 1dqbA7 ASN 59 HD21 0.01 -0.25 0.15 -0.04 7.03 6.90 1dqbA7 ASN 59 HD22 0.00 0.08 0.05 -0.04 7.74 7.84 1dqbA7 THR 60 HA 0.02 0.11 -0.02 -0.75 4.39 3.75 1dqbA7 THR 60 HB 0.02 0.08 0.00 -0.04 4.32 4.37 1dqbA7 THR 60 HG23 0.00 0.06 -0.27 -0.04 1.22 0.97 1dqbA7 GLN 61 H 0.01 -0.04 -0.98 -0.55 8.47 6.92 1dqbA7 GLN 61 HA 0.02 0.13 0.05 -0.75 4.36 3.80 1dqbA7 GLN 61 HB2 0.01 0.06 0.05 -0.04 2.15 2.24 1dqbA7 GLN 61 HB3 0.02 -0.13 -0.05 -0.04 2.02 1.82 1dqbA7 GLN 61 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.25 1dqbA7 GLN 61 HG3 0.01 0.06 0.03 -0.04 2.39 2.46 1dqbA7 GLN 61 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1dqbA7 GLN 61 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 1dqbA7 ALA 62 H 0.03 0.15 -0.06 -0.55 8.40 7.97 1dqbA7 ALA 62 HA 0.04 0.09 0.32 -0.75 4.34 4.05 1dqbA7 ALA 62 HB3 0.03 0.06 -0.08 -0.04 1.41 1.38 1dqbA7 SER 63 H 0.05 -0.05 0.32 -0.55 8.46 8.24 1dqbA7 SER 63 HA 0.03 -0.09 0.32 -0.75 4.49 4.00 1dqbA7 SER 63 HB2 0.05 0.08 0.38 -0.04 3.95 4.42 1dqbA7 SER 63 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 1dqbA7 CYS 64 H 0.07 -0.04 0.06 -0.55 8.50 8.04 1dqbA7 CYS 64 HA 0.10 -0.12 -0.07 -0.75 4.58 3.74 1dqbA7 CYS 64 HB2 0.43 0.17 0.04 -0.04 2.97 3.57 1dqbA7 CYS 64 HB3 0.14 -0.08 -0.08 -0.04 2.97 2.92 1dqbA7 GLU 65 H 0.10 0.06 0.12 -0.55 8.60 8.33 1dqbA7 GLU 65 HA 0.12 0.32 -0.27 -0.75 4.29 3.71 1dqbA7 GLU 65 HB2 0.10 -0.09 -0.14 -0.04 2.09 1.92 1dqbA7 GLU 65 HB3 0.09 -0.05 0.02 -0.04 1.99 2.00 1dqbA7 GLU 65 HG2 0.14 -0.04 -0.05 -0.04 2.34 2.35 1dqbA7 GLU 65 HG3 0.13 0.05 -0.08 -0.04 2.34 2.40 1dqbA7 CYS 66 H 0.06 -0.02 0.18 -0.55 8.50 8.17 1dqbA7 CYS 66 HA 0.07 0.08 -0.32 -0.75 4.58 3.65 1dqbA7 CYS 66 HB2 -0.05 -0.03 -0.07 -0.04 2.97 2.79 1dqbA7 CYS 66 HB3 -0.03 -0.01 0.07 -0.04 2.97 2.96 1dqbA7 PRO 67 HA 0.16 -0.14 0.57 -0.51 4.44 4.52 1dqbA7 PRO 67 HB2 0.01 0.14 -0.10 -0.04 2.28 2.28 1dqbA7 PRO 67 HB3 0.09 -0.00 0.07 -0.04 2.02 2.14 1dqbA7 PRO 67 HG2 -0.52 0.12 -0.01 -0.04 2.03 1.58 1dqbA7 PRO 67 HG3 -0.28 -0.02 -0.01 -0.04 2.03 1.68 1dqbA7 PRO 67 HD2 -0.12 0.01 0.21 -0.04 3.68 3.75 1dqbA7 PRO 67 HD3 -0.10 0.04 -0.03 -0.04 3.65 3.52 1dqbA7 GLU 68 H -0.10 0.06 0.06 -0.55 8.60 8.08 1dqbA7 GLU 68 HA -0.02 -0.07 0.33 -0.75 4.29 3.79 1dqbA7 GLU 68 HB2 0.04 0.15 0.21 -0.04 2.09 2.45 1dqbA7 GLU 68 HB3 0.01 -0.04 0.09 -0.04 1.99 2.02 1dqbA7 GLU 68 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 1dqbA7 GLU 68 HG3 0.02 0.02 0.12 -0.04 2.34 2.45 1dqbA7 GLY 69 H 0.13 0.06 0.05 -0.55 8.43 8.12 1dqbA7 GLY 69 HA2 0.11 -0.03 0.41 -0.51 4.01 3.99 1dqbA7 GLY 69 HA3 0.10 0.46 0.69 -0.51 4.01 4.74 1dqbA7 TYR 70 H 0.13 0.25 0.14 -0.55 8.29 8.26 1dqbA7 TYR 70 HA -0.07 -0.02 0.38 -0.75 4.56 4.09 1dqbA7 TYR 70 HB2 -0.01 -0.17 0.14 -0.04 3.06 2.98 1dqbA7 TYR 70 HB3 -0.01 0.10 -0.14 -0.04 2.98 2.89 1dqbA7 TYR 70 HD2 -0.04 -0.02 0.00 -0.04 7.15 7.05 1dqbA7 TYR 70 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1dqbA7 ILE 71 H -0.13 -0.07 0.21 -0.55 8.25 7.70 1dqbA7 ILE 71 HA -0.90 -0.04 0.00 -0.75 4.18 2.49 1dqbA7 ILE 71 HB -0.34 0.19 -0.15 -0.04 1.89 1.54 1dqbA7 ILE 71 HG12 -0.41 0.04 0.00 -0.04 1.49 1.08 1dqbA7 ILE 71 HG13 -1.20 -0.08 -0.08 -0.04 1.21 -0.18 1dqbA7 ILE 71 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.60 1dqbA7 ILE 71 HD13 -0.29 0.00 -0.05 -0.04 0.88 0.51 1dqbA7 LEU 72 H -0.15 -0.11 0.11 -0.55 8.37 7.67 1dqbA7 LEU 72 HA -0.14 0.01 0.25 -0.75 4.35 3.71 1dqbA7 LEU 72 HB2 -0.14 -0.07 -0.13 -0.04 1.64 1.26 1dqbA7 LEU 72 HB3 -0.19 0.04 -0.32 -0.04 1.64 1.12 1dqbA7 LEU 72 HG -0.20 -0.17 -0.02 -0.04 1.64 1.22 1dqbA7 LEU 72 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.65 1dqbA7 LEU 72 HD23 -0.64 -0.04 -0.15 -0.04 0.89 0.02 1dqbA7 ASP 73 H -0.11 0.04 -0.06 -0.55 8.40 7.72 1dqbA7 ASP 73 HA -0.23 -0.07 0.12 -0.75 4.63 3.71 1dqbA7 ASP 73 HB2 -0.13 0.03 -0.39 -0.04 2.71 2.18 1dqbA7 ASP 73 HB3 -0.11 0.36 -0.65 -0.04 2.70 2.26 1dqbA7 ASP 74 H -0.15 0.14 -0.08 -0.55 8.40 7.77 1dqbA7 ASP 74 HA 0.13 0.34 0.27 -0.75 4.63 4.62 1dqbA7 ASP 74 HB2 0.04 -0.06 -0.16 -0.04 2.71 2.49 1dqbA7 ASP 74 HB3 0.02 0.08 0.18 -0.04 2.70 2.94 1dqbA7 GLY 75 H -0.01 -0.20 -0.25 -0.55 8.43 7.43 1dqbA7 GLY 75 HA2 0.06 0.21 -0.19 -0.51 4.01 3.58 1dqbA7 GLY 75 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 1dqbA7 PHE 76 H 0.12 0.06 0.12 -0.55 8.34 8.09 1dqbA7 PHE 76 HA 0.00 -0.08 -0.26 -0.75 4.62 3.53 1dqbA7 PHE 76 HB2 0.00 0.24 0.43 -0.04 3.15 3.78 1dqbA7 PHE 76 HB3 0.00 -0.06 0.25 -0.04 3.06 3.21 1dqbA7 PHE 76 HD2 0.01 0.08 0.04 -0.04 7.28 7.37 1dqbA7 PHE 76 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 1dqbA7 PHE 76 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1dqbA7 ILE 77 H -0.02 -0.13 0.04 -0.55 8.25 7.59 1dqbA7 ILE 77 HA 0.01 0.00 0.11 -0.75 4.18 3.55 1dqbA7 ILE 77 HB -0.03 -0.01 -0.20 -0.04 1.89 1.61 1dqbA7 ILE 77 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.36 1dqbA7 ILE 77 HG13 -0.08 -0.03 -0.16 -0.04 1.21 0.90 1dqbA7 ILE 77 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.68 1dqbA7 ILE 77 HD13 -0.11 0.04 -0.34 -0.04 0.88 0.43 1dqbA7 CYS 78 H -0.04 0.21 0.15 -0.55 8.50 8.27 1dqbA7 CYS 78 HA -0.07 0.16 0.65 -0.75 4.58 4.56 1dqbA7 CYS 78 HB2 0.04 0.05 -0.29 -0.04 2.97 2.72 1dqbA7 CYS 78 HB3 0.01 0.01 -0.08 -0.04 2.97 2.87 1dqbA7 THR 79 H -0.01 0.14 0.07 -0.55 8.28 7.92 1dqbA7 THR 79 HA -0.05 0.06 0.31 -0.75 4.39 3.95 1dqbA7 THR 79 HB -0.03 0.23 -0.24 -0.04 4.32 4.24 1dqbA7 THR 79 HG23 0.01 -0.07 -0.05 -0.04 1.22 1.08 1dqbA7 ASP 80 H -0.04 -0.18 -0.14 -0.55 8.40 7.50 1dqbA7 ASP 80 HA -0.01 0.27 0.31 -0.75 4.63 4.45 1dqbA7 ASP 80 HB2 -0.03 0.14 -0.06 -0.04 2.71 2.73 1dqbA7 ASP 80 HB3 -0.04 -0.28 -0.07 -0.04 2.70 2.27 1dqbA7 ILE 81 H -0.00 0.18 -0.45 -0.55 8.25 7.43 1dqbA7 ILE 81 HA 0.01 0.06 0.23 -0.75 4.18 3.73 1dqbA7 ILE 81 HB 0.01 -0.01 0.03 -0.04 1.89 1.88 1dqbA7 ILE 81 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 1dqbA7 ILE 81 HG13 0.01 -0.01 -0.12 -0.04 1.21 1.05 1dqbA7 ILE 81 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1dqbA7 ILE 81 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1dqbA7 ASP 82 H 0.01 0.06 -0.19 -0.55 8.40 7.73 1dqbA7 ASP 82 HA 0.00 0.16 0.06 -0.75 4.63 4.10 1dqbA7 ASP 82 HB2 -0.00 0.16 -0.06 -0.04 2.71 2.76 1dqbA7 ASP 82 HB3 0.00 -0.18 0.11 -0.04 2.70 2.58 1dqbA7 GLU 83 H 0.00 0.17 0.02 -0.55 8.60 8.25 1dqbA7 GLU 83 HA 0.01 0.30 0.55 -0.75 4.29 4.39 1dqbA7 GLU 83 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1dqbA7 GLU 83 HB3 0.01 0.05 0.08 -0.04 1.99 2.08 1dqbA7 GLU 83 HG2 0.00 0.06 -0.07 -0.04 2.34 2.28 1dqbA7 GLU 83 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30