============================================================================= 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 2.134 -13.017 28.157 -99.200 -91.000 PHE 9 1.000 -0.760 1.577 21.353 -99.200 -91.000 TYR 15 0.840 -0.203 6.365 3.024 -99.200 -91.000 TYR 25 0.840 -4.744 -4.307 12.803 -99.200 -91.000 PHE 33 1.000 1.398 2.499 -2.518 -99.200 -91.000 HIS 38 0.900 3.122 -11.458 3.462 -99.200 -91.000 HIS 41 0.900 2.140 -6.019 5.920 -99.200 -91.000 PHE 46 1.000 -2.640 -3.668 -8.805 -99.200 -91.000 TYR 70 0.840 12.041 4.164 -1.264 -99.200 -91.000 PHE 76 1.000 8.856 9.870 -13.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA6 HIS 1 HA -0.00 -0.09 0.22 -0.75 4.63 4.01 1dqbA6 HIS 1 HB2 0.00 0.01 0.08 -0.04 3.26 3.31 1dqbA6 HIS 1 HB3 0.00 -0.13 0.02 -0.04 3.20 3.05 1dqbA6 HIS 1 HD2 -0.00 0.01 0.03 -0.04 6.97 6.97 1dqbA6 HIS 1 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1dqbA6 MET 2 H 0.14 0.02 0.06 -0.55 8.47 8.14 1dqbA6 MET 2 HA 0.01 0.11 0.78 -0.75 4.52 4.67 1dqbA6 MET 2 HB2 0.06 -0.04 0.14 -0.04 2.15 2.26 1dqbA6 MET 2 HB3 0.05 0.04 0.07 -0.04 2.03 2.15 1dqbA6 MET 2 HG2 0.03 -0.22 0.19 -0.04 2.63 2.60 1dqbA6 MET 2 HG3 0.02 -0.00 0.11 -0.04 2.56 2.65 1dqbA6 MET 2 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 1dqbA6 GLU 3 H 0.04 0.04 0.05 -0.55 8.60 8.19 1dqbA6 GLU 3 HA 0.10 0.04 0.43 -0.75 4.29 4.10 1dqbA6 GLU 3 HB2 0.08 0.09 -0.06 -0.04 2.09 2.15 1dqbA6 GLU 3 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 1dqbA6 GLU 3 HG2 0.05 0.13 -0.49 -0.04 2.34 1.99 1dqbA6 GLU 3 HG3 0.04 0.01 -0.22 -0.04 2.34 2.13 1dqbA6 PRO 4 HA -0.13 0.21 0.56 -0.51 4.44 4.56 1dqbA6 PRO 4 HB2 -1.07 -0.10 -0.05 -0.04 2.28 1.02 1dqbA6 PRO 4 HB3 -0.38 0.06 0.12 -0.04 2.02 1.78 1dqbA6 PRO 4 HG2 0.19 -0.00 0.07 -0.04 2.03 2.25 1dqbA6 PRO 4 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 1dqbA6 PRO 4 HD2 0.15 0.02 0.25 -0.04 3.68 4.06 1dqbA6 PRO 4 HD3 0.03 0.21 -0.08 -0.04 3.65 3.76 1dqbA6 VAL 5 H -0.34 0.06 -0.00 -0.55 8.24 7.41 1dqbA6 VAL 5 HA 0.02 0.13 0.10 -0.75 4.13 3.63 1dqbA6 VAL 5 HB -0.08 0.02 0.03 -0.04 2.12 2.05 1dqbA6 VAL 5 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1dqbA6 VAL 5 HG23 -0.00 0.01 -0.43 -0.04 0.95 0.49 1dqbA6 ASP 6 H -0.15 -0.07 0.08 -0.55 8.40 7.71 1dqbA6 ASP 6 HA -0.02 -0.16 0.27 -0.75 4.63 3.98 1dqbA6 ASP 6 HB2 -0.08 -0.06 -1.27 -0.04 2.71 1.26 1dqbA6 ASP 6 HB3 0.04 -0.09 -0.29 -0.04 2.70 2.32 1dqbA6 PRO 7 HA -0.66 0.24 -0.11 -0.51 4.44 3.39 1dqbA6 PRO 7 HB2 0.02 0.03 -0.05 -0.04 2.28 2.23 1dqbA6 PRO 7 HB3 0.03 -0.01 0.15 -0.04 2.02 2.14 1dqbA6 PRO 7 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1dqbA6 PRO 7 HG3 -0.02 0.11 0.13 -0.04 2.03 2.21 1dqbA6 PRO 7 HD2 -0.05 -0.02 0.10 -0.04 3.68 3.67 1dqbA6 PRO 7 HD3 -0.09 0.26 -0.20 -0.04 3.65 3.58 1dqbA6 CYS 8 H -0.01 0.12 0.15 -0.55 8.50 8.21 1dqbA6 CYS 8 HA 0.07 0.17 0.32 -0.75 4.58 4.39 1dqbA6 CYS 8 HB2 0.05 -0.02 0.01 -0.04 2.97 2.97 1dqbA6 CYS 8 HB3 0.05 -0.05 0.14 -0.04 2.97 3.07 1dqbA6 PHE 9 H 0.16 -0.09 0.07 -0.55 8.34 7.92 1dqbA6 PHE 9 HA -0.03 0.10 0.20 -0.75 4.62 4.13 1dqbA6 PHE 9 HB2 -0.07 -0.06 0.18 -0.04 3.15 3.15 1dqbA6 PHE 9 HB3 -0.08 0.01 0.19 -0.04 3.06 3.14 1dqbA6 PHE 9 HD2 -0.03 0.13 -0.04 -0.04 7.28 7.30 1dqbA6 PHE 9 HE2 -0.02 0.05 -0.00 -0.04 7.38 7.36 1dqbA6 PHE 9 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 1dqbA6 ARG 10 H 0.53 0.07 0.10 -0.55 8.46 8.60 1dqbA6 ARG 10 HA 0.06 0.04 0.50 -0.75 4.34 4.19 1dqbA6 ARG 10 HB2 0.17 -0.18 0.19 -0.04 1.90 2.03 1dqbA6 ARG 10 HB3 0.08 0.06 -0.19 -0.04 1.80 1.71 1dqbA6 ARG 10 HG2 0.10 -0.03 0.09 -0.04 1.67 1.79 1dqbA6 ARG 10 HG3 0.13 0.25 -0.00 -0.04 1.67 2.01 1dqbA6 ARG 10 HD2 0.07 0.01 -0.14 -0.04 3.22 3.12 1dqbA6 ARG 10 HD3 0.07 0.00 -0.16 -0.04 3.22 3.10 1dqbA6 ALA 11 H 0.06 -0.33 -1.16 -0.55 8.40 6.42 1dqbA6 ALA 11 HA 0.18 -0.06 -0.03 -0.75 4.34 3.67 1dqbA6 ALA 11 HB3 0.17 -0.05 0.05 -0.04 1.41 1.53 1dqbA6 ASN 12 H 0.13 0.10 -0.00 -0.55 8.53 8.21 1dqbA6 ASN 12 HA 0.01 0.34 1.00 -0.75 4.76 5.35 1dqbA6 ASN 12 HB2 -0.06 0.01 0.17 -0.04 2.88 2.95 1dqbA6 ASN 12 HB3 -0.02 0.02 0.01 -0.04 2.79 2.77 1dqbA6 ASN 12 HD21 0.00 0.01 -0.09 -0.04 7.03 6.92 1dqbA6 ASN 12 HD22 -0.07 -0.03 -0.06 -0.04 7.74 7.54 1dqbA6 CYS 13 H 0.09 0.03 -0.37 -0.55 8.50 7.71 1dqbA6 CYS 13 HA 0.11 -0.02 0.32 -0.75 4.58 4.24 1dqbA6 CYS 13 HB2 0.04 0.02 -0.01 -0.04 2.97 2.97 1dqbA6 CYS 13 HB3 0.08 -0.07 -0.71 -0.04 2.97 2.22 1dqbA6 GLU 14 H 0.15 0.35 0.41 -0.55 8.60 8.96 1dqbA6 GLU 14 HA 0.06 -0.04 0.66 -0.75 4.29 4.22 1dqbA6 GLU 14 HB2 0.26 0.03 0.26 -0.04 2.09 2.60 1dqbA6 GLU 14 HB3 0.14 -0.19 0.18 -0.04 1.99 2.08 1dqbA6 GLU 14 HG2 0.10 -0.19 0.08 -0.04 2.34 2.29 1dqbA6 GLU 14 HG3 0.19 0.23 0.22 -0.04 2.34 2.94 1dqbA6 TYR 15 H 0.14 0.22 -0.10 -0.55 8.29 8.00 1dqbA6 TYR 15 HA -0.10 0.17 0.70 -0.75 4.56 4.57 1dqbA6 TYR 15 HB2 -0.18 0.31 -0.06 -0.04 3.06 3.08 1dqbA6 TYR 15 HB3 -0.08 -0.28 -0.04 -0.04 2.98 2.54 1dqbA6 TYR 15 HD2 -0.23 -0.04 -0.07 -0.04 7.15 6.77 1dqbA6 TYR 15 HE2 -0.15 0.01 -0.05 -0.04 6.85 6.63 1dqbA6 GLN 16 H 0.49 0.00 -0.06 -0.55 8.47 8.36 1dqbA6 GLN 16 HA 0.02 0.46 0.88 -0.75 4.36 4.96 1dqbA6 GLN 16 HB2 -0.05 0.07 -0.00 -0.04 2.15 2.12 1dqbA6 GLN 16 HB3 0.12 -0.02 0.10 -0.04 2.02 2.18 1dqbA6 GLN 16 HG2 0.02 -0.03 0.14 -0.04 2.40 2.49 1dqbA6 GLN 16 HG3 -0.04 0.17 0.05 -0.04 2.39 2.52 1dqbA6 GLN 16 HE21 0.03 0.04 0.08 -0.04 6.97 7.07 1dqbA6 GLN 16 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 1dqbA6 CYS 17 H 0.07 0.19 0.09 -0.55 8.50 8.30 1dqbA6 CYS 17 HA 0.11 0.20 0.38 -0.75 4.58 4.51 1dqbA6 CYS 17 HB2 0.05 -0.00 0.11 -0.04 2.97 3.09 1dqbA6 CYS 17 HB3 0.08 -0.02 -0.17 -0.04 2.97 2.81 1dqbA6 GLN 18 H 0.08 0.13 0.15 -0.55 8.47 8.29 1dqbA6 GLN 18 HA 0.06 0.33 0.31 -0.75 4.36 4.31 1dqbA6 GLN 18 HB2 0.03 0.01 -0.00 -0.04 2.15 2.15 1dqbA6 GLN 18 HB3 0.05 -0.22 -0.09 -0.04 2.02 1.72 1dqbA6 GLN 18 HG2 0.03 0.04 -0.27 -0.04 2.40 2.15 1dqbA6 GLN 18 HG3 0.04 0.16 -0.06 -0.04 2.39 2.48 1dqbA6 GLN 18 HE21 0.03 0.09 0.07 -0.04 6.97 7.12 1dqbA6 GLN 18 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1dqbA6 PRO 19 HA 0.18 0.04 0.36 -0.51 4.44 4.51 1dqbA6 PRO 19 HB2 0.05 0.09 0.18 -0.04 2.28 2.56 1dqbA6 PRO 19 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1dqbA6 PRO 19 HG2 0.04 0.08 0.10 -0.04 2.03 2.21 1dqbA6 PRO 19 HG3 0.03 -0.02 0.08 -0.04 2.03 2.08 1dqbA6 PRO 19 HD2 0.05 0.21 0.02 -0.04 3.68 3.92 1dqbA6 PRO 19 HD3 0.07 0.08 -0.38 -0.04 3.65 3.37 1dqbA6 LEU 20 H 0.07 -0.05 -0.21 -0.55 8.37 7.63 1dqbA6 LEU 20 HA 0.03 0.15 0.54 -0.75 4.35 4.32 1dqbA6 LEU 20 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 1dqbA6 LEU 20 HB3 0.02 -0.15 0.15 -0.04 1.64 1.61 1dqbA6 LEU 20 HG 0.01 0.18 -0.06 -0.04 1.64 1.73 1dqbA6 LEU 20 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1dqbA6 LEU 20 HD23 -0.01 0.02 0.05 -0.04 0.89 0.90 1dqbA6 ASN 21 HA 0.05 0.01 -0.01 -0.75 4.76 4.05 1dqbA6 ASN 21 HB2 0.02 0.03 0.04 -0.04 2.88 2.93 1dqbA6 ASN 21 HB3 0.03 0.07 0.05 -0.04 2.79 2.90 1dqbA6 ASN 21 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1dqbA6 ASN 21 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1dqbA6 GLN 22 H 0.02 0.10 0.11 -0.55 8.47 8.15 1dqbA6 GLN 22 HA 0.02 0.03 0.29 -0.75 4.36 3.95 1dqbA6 GLN 22 HB2 0.05 -0.02 -0.75 -0.04 2.15 1.39 1dqbA6 GLN 22 HB3 0.05 0.23 -0.31 -0.04 2.02 1.94 1dqbA6 GLN 22 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1dqbA6 GLN 22 HG3 0.02 0.16 0.15 -0.04 2.39 2.68 1dqbA6 GLN 22 HE21 0.03 0.02 -0.15 -0.04 6.97 6.83 1dqbA6 GLN 22 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1dqbA6 THR 23 H 0.04 0.16 0.08 -0.55 8.28 8.01 1dqbA6 THR 23 HA 0.08 -0.04 -0.26 -0.75 4.39 3.41 1dqbA6 THR 23 HB 0.23 -0.19 -0.15 -0.04 4.32 4.17 1dqbA6 THR 23 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1dqbA6 SER 24 H 0.08 0.93 -0.01 -0.55 8.46 8.91 1dqbA6 SER 24 HA 0.06 0.16 0.59 -0.75 4.49 4.55 1dqbA6 SER 24 HB2 0.02 0.28 0.23 -0.04 3.95 4.44 1dqbA6 SER 24 HB3 -0.03 -0.08 -0.06 -0.04 3.93 3.72 1dqbA6 TYR 25 H 0.16 -0.00 -0.14 -0.55 8.29 7.75 1dqbA6 TYR 25 HA 0.01 -0.49 0.33 -0.75 4.56 3.65 1dqbA6 TYR 25 HB2 0.03 0.17 0.27 -0.04 3.06 3.48 1dqbA6 TYR 25 HB3 0.02 -0.14 0.10 -0.04 2.98 2.92 1dqbA6 TYR 25 HD2 0.03 -0.15 -0.52 -0.04 7.15 6.46 1dqbA6 TYR 25 HE2 0.03 -0.08 -0.10 -0.04 6.85 6.67 1dqbA6 LEU 26 H 0.09 0.27 0.12 -0.55 8.37 8.30 1dqbA6 LEU 26 HA -0.13 0.30 -0.04 -0.75 4.35 3.73 1dqbA6 LEU 26 HB2 -0.04 0.08 -0.05 -0.04 1.64 1.59 1dqbA6 LEU 26 HB3 0.00 -0.26 -0.05 -0.04 1.64 1.29 1dqbA6 LEU 26 HG 0.01 -0.09 -0.28 -0.04 1.64 1.24 1dqbA6 LEU 26 HD13 -0.03 0.03 -0.26 -0.04 0.93 0.64 1dqbA6 LEU 26 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1dqbA6 CYS 27 H 0.07 0.23 0.14 -0.55 8.50 8.38 1dqbA6 CYS 27 HA 0.09 -0.04 0.58 -0.75 4.58 4.46 1dqbA6 CYS 27 HB2 0.04 -0.04 -0.26 -0.04 2.97 2.68 1dqbA6 CYS 27 HB3 0.09 0.07 -0.12 -0.04 2.97 2.98 1dqbA6 VAL 28 H 0.12 0.57 0.03 -0.55 8.24 8.42 1dqbA6 VAL 28 HA -0.03 0.07 -0.43 -0.75 4.13 2.99 1dqbA6 VAL 28 HB 0.03 -0.01 -0.15 -0.04 2.12 1.96 1dqbA6 VAL 28 HG13 -0.11 -0.08 -0.03 -0.04 0.97 0.71 1dqbA6 VAL 28 HG23 0.13 -0.00 -0.60 -0.04 0.95 0.43 1dqbA6 CYS 29 H -0.21 0.05 0.09 -0.55 8.50 7.87 1dqbA6 CYS 29 HA -0.17 0.33 0.84 -0.75 4.58 4.83 1dqbA6 CYS 29 HB2 -0.08 -0.15 0.14 -0.04 2.97 2.84 1dqbA6 CYS 29 HB3 0.09 0.11 -0.01 -0.04 2.97 3.12 1dqbA6 ALA 30 H -0.39 -0.11 0.16 -0.55 8.40 7.51 1dqbA6 ALA 30 HA -0.30 -0.10 0.42 -0.75 4.34 3.61 1dqbA6 ALA 30 HB3 -1.12 0.05 -0.02 -0.04 1.41 0.28 1dqbA6 GLU 31 H -0.04 -0.00 0.10 -0.55 8.60 8.11 1dqbA6 GLU 31 HA 0.15 0.03 -0.18 -0.75 4.29 3.54 1dqbA6 GLU 31 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 1dqbA6 GLU 31 HB3 0.08 0.06 -0.01 -0.04 1.99 2.08 1dqbA6 GLU 31 HG2 0.07 0.06 0.02 -0.04 2.34 2.46 1dqbA6 GLU 31 HG3 0.11 -0.10 0.06 -0.04 2.34 2.38 1dqbA6 GLY 32 H 0.14 0.08 0.08 -0.55 8.43 8.19 1dqbA6 GLY 32 HA2 0.00 0.08 0.36 -0.51 4.01 3.95 1dqbA6 GLY 32 HA3 0.09 0.25 0.70 -0.51 4.01 4.55 1dqbA6 PHE 33 H 0.21 0.10 -0.10 -0.55 8.34 7.99 1dqbA6 PHE 33 HA 0.10 -0.15 0.68 -0.75 4.62 4.49 1dqbA6 PHE 33 HB2 -0.03 -0.13 -0.62 -0.04 3.15 2.32 1dqbA6 PHE 33 HB3 -0.02 -0.03 -0.08 -0.04 3.06 2.89 1dqbA6 PHE 33 HD2 0.02 -0.06 -0.72 -0.04 7.28 6.48 1dqbA6 PHE 33 HE2 0.05 -0.03 0.05 -0.04 7.38 7.41 1dqbA6 PHE 33 HZ 0.06 -0.06 0.03 -0.04 7.32 7.31 1dqbA6 ALA 34 H 0.13 0.11 -0.02 -0.55 8.40 8.07 1dqbA6 ALA 34 HA -0.00 0.20 0.82 -0.75 4.34 4.60 1dqbA6 ALA 34 HB3 -0.11 0.00 -0.08 -0.04 1.41 1.17 1dqbA6 PRO 35 HA 0.03 -0.29 0.03 -0.51 4.44 3.69 1dqbA6 PRO 35 HB2 -0.07 0.53 -0.00 -0.04 2.28 2.70 1dqbA6 PRO 35 HB3 -0.03 -0.17 0.16 -0.04 2.02 1.94 1dqbA6 PRO 35 HG2 -0.08 0.15 0.08 -0.04 2.03 2.14 1dqbA6 PRO 35 HG3 -0.06 0.01 0.11 -0.04 2.03 2.04 1dqbA6 PRO 35 HD2 -0.11 0.16 -0.12 -0.04 3.68 3.57 1dqbA6 PRO 35 HD3 -0.07 0.05 0.10 -0.04 3.65 3.69 1dqbA6 ILE 36 H 0.04 -0.19 -0.08 -0.55 8.25 7.47 1dqbA6 ILE 36 HA 0.04 0.08 0.49 -0.75 4.18 4.03 1dqbA6 ILE 36 HB 0.08 0.05 0.06 -0.04 1.89 2.04 1dqbA6 ILE 36 HG12 0.12 0.04 -0.15 -0.04 1.49 1.45 1dqbA6 ILE 36 HG13 0.12 -0.03 -0.05 -0.04 1.21 1.21 1dqbA6 ILE 36 HG23 0.01 0.02 -0.31 -0.04 0.93 0.61 1dqbA6 ILE 36 HD13 0.25 0.04 -0.26 -0.04 0.88 0.86 1dqbA6 PRO 37 HA 0.02 0.10 0.37 -0.51 4.44 4.43 1dqbA6 PRO 37 HB2 -0.00 0.00 -0.00 -0.04 2.28 2.24 1dqbA6 PRO 37 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 1dqbA6 PRO 37 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1dqbA6 PRO 37 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1dqbA6 PRO 37 HD2 0.05 0.07 0.21 -0.04 3.68 3.96 1dqbA6 PRO 37 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 1dqbA6 HIS 38 H 0.11 0.05 0.07 -0.55 8.41 8.09 1dqbA6 HIS 38 HA -0.02 0.02 0.26 -0.75 4.63 4.13 1dqbA6 HIS 38 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 1dqbA6 HIS 38 HB3 0.01 -0.00 0.14 -0.04 3.20 3.31 1dqbA6 HIS 38 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 1dqbA6 HIS 38 HE1 0.12 0.04 -0.11 -0.04 7.75 7.76 1dqbA6 GLU 39 H -0.60 0.01 0.12 -0.55 8.60 7.58 1dqbA6 GLU 39 HA -0.09 0.05 -0.12 -0.75 4.29 3.37 1dqbA6 GLU 39 HB2 -0.06 -0.01 0.13 -0.04 2.09 2.11 1dqbA6 GLU 39 HB3 -0.01 0.07 -0.14 -0.04 1.99 1.87 1dqbA6 GLU 39 HG2 -0.42 -0.11 0.09 -0.04 2.34 1.87 1dqbA6 GLU 39 HG3 -1.06 0.01 0.03 -0.04 2.34 1.28 1dqbA6 PRO 40 HA -0.20 0.06 0.31 -0.51 4.44 4.10 1dqbA6 PRO 40 HB2 -0.27 0.18 0.30 -0.04 2.28 2.45 1dqbA6 PRO 40 HB3 -0.16 -0.02 0.15 -0.04 2.02 1.95 1dqbA6 PRO 40 HG2 -0.14 0.05 0.10 -0.04 2.03 2.00 1dqbA6 PRO 40 HG3 -0.10 -0.00 0.10 -0.04 2.03 1.99 1dqbA6 PRO 40 HD2 -0.08 0.04 0.06 -0.04 3.68 3.66 1dqbA6 PRO 40 HD3 -0.08 0.14 0.06 -0.04 3.65 3.73 1dqbA6 HIS 41 H -0.82 0.78 0.61 -0.55 8.41 8.44 1dqbA6 HIS 41 HA -0.07 0.12 0.41 -0.75 4.63 4.33 1dqbA6 HIS 41 HB2 -0.01 -0.06 0.12 -0.04 3.26 3.27 1dqbA6 HIS 41 HB3 -0.05 -0.02 -0.10 -0.04 3.20 2.99 1dqbA6 HIS 41 HD2 0.00 0.03 -0.10 -0.04 6.97 6.85 1dqbA6 HIS 41 HE1 -0.35 -0.13 0.01 -0.04 7.75 7.23 1dqbA6 ARG 42 H -0.14 0.32 0.11 -0.55 8.46 8.19 1dqbA6 ARG 42 HA -0.70 0.08 -0.22 -0.75 4.34 2.74 1dqbA6 ARG 42 HB2 -0.14 -0.08 0.24 -0.04 1.90 1.88 1dqbA6 ARG 42 HB3 -0.17 0.04 -0.02 -0.04 1.80 1.61 1dqbA6 ARG 42 HG2 -0.92 -0.05 0.22 -0.04 1.67 0.88 1dqbA6 ARG 42 HG3 -0.31 -0.10 0.20 -0.04 1.67 1.43 1dqbA6 ARG 42 HD2 -0.14 0.27 -0.07 -0.04 3.22 3.24 1dqbA6 ARG 42 HD3 -0.25 0.03 -0.50 -0.04 3.22 2.47 1dqbA6 CYS 43 H -0.00 0.18 0.19 -0.55 8.50 8.32 1dqbA6 CYS 43 HA 0.13 -0.28 0.23 -0.75 4.58 3.91 1dqbA6 CYS 43 HB2 0.36 0.12 0.10 -0.04 2.97 3.51 1dqbA6 CYS 43 HB3 0.24 -0.16 -0.22 -0.04 2.97 2.79 1dqbA6 GLN 44 H 0.14 -0.15 -0.09 -0.55 8.47 7.82 1dqbA6 GLN 44 HA 0.37 0.24 0.78 -0.75 4.36 5.00 1dqbA6 GLN 44 HB2 0.16 0.26 -0.16 -0.04 2.15 2.37 1dqbA6 GLN 44 HB3 0.10 -0.08 0.07 -0.04 2.02 2.07 1dqbA6 GLN 44 HG2 0.12 -0.12 -0.04 -0.04 2.40 2.31 1dqbA6 GLN 44 HG3 0.11 0.10 0.01 -0.04 2.39 2.58 1dqbA6 GLN 44 HE21 0.10 0.06 -0.02 -0.04 6.97 7.07 1dqbA6 GLN 44 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 1dqbA6 MET 45 H -0.08 0.13 0.05 -0.55 8.47 8.03 1dqbA6 MET 45 HA -1.40 -0.02 0.12 -0.75 4.52 2.46 1dqbA6 MET 45 HB2 -1.59 0.24 0.18 -0.04 2.15 0.94 1dqbA6 MET 45 HB3 -0.66 -0.09 0.18 -0.04 2.03 1.42 1dqbA6 MET 45 HG2 -0.21 -0.13 0.11 -0.04 2.63 2.36 1dqbA6 MET 45 HG3 -0.24 -0.07 -0.05 -0.04 2.56 2.16 1dqbA6 MET 45 HE3 -0.19 -0.09 -0.10 -0.04 2.10 1.68 1dqbA6 PHE 46 H -0.21 0.13 0.01 -0.55 8.34 7.71 1dqbA6 PHE 46 HA -0.10 0.12 0.29 -0.75 4.62 4.17 1dqbA6 PHE 46 HB2 -0.06 -0.21 0.06 -0.04 3.15 2.89 1dqbA6 PHE 46 HB3 -0.10 -0.12 -0.17 -0.04 3.06 2.63 1dqbA6 PHE 46 HD2 -0.04 -0.04 -0.04 -0.04 7.28 7.12 1dqbA6 PHE 46 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.27 1dqbA6 PHE 46 HZ -0.02 0.04 -0.04 -0.04 7.32 7.25 1dqbA6 CYS 47 H 0.13 0.38 0.37 -0.55 8.50 8.83 1dqbA6 CYS 47 HA -0.86 0.05 -0.14 -0.75 4.58 2.87 1dqbA6 CYS 47 HB2 -0.36 0.25 0.51 -0.04 2.97 3.33 1dqbA6 CYS 47 HB3 -0.16 0.03 0.11 -0.04 2.97 2.91 1dqbA6 ASN 48 H -0.14 0.11 -0.02 -0.55 8.53 7.93 1dqbA6 ASN 48 HA -0.00 -0.02 0.37 -0.75 4.76 4.35 1dqbA6 ASN 48 HB2 0.05 -0.03 0.14 -0.04 2.88 3.00 1dqbA6 ASN 48 HB3 0.07 0.25 0.44 -0.04 2.79 3.50 1dqbA6 ASN 48 HD21 0.25 0.04 -0.01 -0.04 7.03 7.27 1dqbA6 ASN 48 HD22 0.11 0.01 0.17 -0.04 7.74 7.98 1dqbA6 GLN 49 H -0.04 0.02 0.10 -0.55 8.47 8.01 1dqbA6 GLN 49 HA -0.01 0.05 0.29 -0.75 4.36 3.94 1dqbA6 GLN 49 HB2 0.01 0.04 -0.33 -0.04 2.15 1.84 1dqbA6 GLN 49 HB3 0.01 0.24 -0.33 -0.04 2.02 1.91 1dqbA6 GLN 49 HG2 0.00 0.04 -0.31 -0.04 2.40 2.09 1dqbA6 GLN 49 HG3 0.00 -0.05 -0.13 -0.04 2.39 2.17 1dqbA6 GLN 49 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1dqbA6 GLN 49 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 1dqbA6 THR 50 H -0.01 0.17 0.06 -0.55 8.28 7.95 1dqbA6 THR 50 HA -0.01 0.03 0.42 -0.75 4.39 4.08 1dqbA6 THR 50 HB -0.01 0.10 0.62 -0.04 4.32 5.00 1dqbA6 THR 50 HG23 -0.02 -0.08 -0.41 -0.04 1.22 0.66 1dqbA6 ALA 51 H -0.03 -0.20 -0.03 -0.55 8.40 7.59 1dqbA6 ALA 51 HA -0.08 -0.07 0.24 -0.75 4.34 3.69 1dqbA6 ALA 51 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1dqbA6 CYS 52 H -0.06 -0.02 -0.31 -0.55 8.50 7.56 1dqbA6 CYS 52 HA -0.08 -0.06 -0.07 -0.75 4.58 3.61 1dqbA6 CYS 52 HB2 -0.13 0.05 0.10 -0.04 2.97 2.95 1dqbA6 CYS 52 HB3 -0.14 0.16 0.15 -0.04 2.97 3.10 1dqbA6 PRO 53 HA -0.03 0.15 0.27 -0.51 4.44 4.32 1dqbA6 PRO 53 HB2 -0.02 -0.19 -0.29 -0.04 2.28 1.74 1dqbA6 PRO 53 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.95 1dqbA6 PRO 53 HG2 -0.03 0.19 -0.13 -0.04 2.03 2.02 1dqbA6 PRO 53 HG3 -0.03 -0.02 0.03 -0.04 2.03 1.97 1dqbA6 PRO 53 HD2 -0.05 0.04 0.04 -0.04 3.68 3.67 1dqbA6 PRO 53 HD3 -0.04 0.18 0.38 -0.04 3.65 4.13 1dqbA6 ALA 54 H -0.00 0.16 -0.01 -0.55 8.40 8.00 1dqbA6 ALA 54 HA 0.04 0.12 0.19 -0.75 4.34 3.93 1dqbA6 ALA 54 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1dqbA6 ASP 55 H 0.00 -0.03 -0.03 -0.55 8.40 7.80 1dqbA6 ASP 55 HA 0.01 -0.15 0.31 -0.75 4.63 4.04 1dqbA6 ASP 55 HB2 -0.02 -0.12 0.08 -0.04 2.71 2.62 1dqbA6 ASP 55 HB3 -0.02 0.18 0.10 -0.04 2.70 2.92 1dqbA6 CYS 56 H 0.09 -0.02 -0.17 -0.55 8.50 7.85 1dqbA6 CYS 56 HA 0.08 0.05 0.05 -0.75 4.58 4.00 1dqbA6 CYS 56 HB2 0.10 -0.20 -0.09 -0.04 2.97 2.74 1dqbA6 CYS 56 HB3 0.16 -0.19 -0.10 -0.04 2.97 2.80 1dqbA6 ASP 57 H 0.07 -0.22 -0.68 -0.55 8.40 7.02 1dqbA6 ASP 57 HA 0.04 0.20 -0.55 -0.75 4.63 3.58 1dqbA6 ASP 57 HB2 0.07 -0.12 -0.24 -0.04 2.71 2.38 1dqbA6 ASP 57 HB3 0.05 -0.01 -0.18 -0.04 2.70 2.52 1dqbA6 PRO 58 HA 0.02 0.11 0.03 -0.51 4.44 4.09 1dqbA6 PRO 58 HB2 0.02 0.04 -0.05 -0.04 2.28 2.25 1dqbA6 PRO 58 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1dqbA6 PRO 58 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 1dqbA6 PRO 58 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1dqbA6 PRO 58 HD2 0.04 0.11 0.02 -0.04 3.68 3.82 1dqbA6 PRO 58 HD3 0.04 0.15 0.04 -0.04 3.65 3.84 1dqbA6 ASN 59 H 0.03 0.01 -0.46 -0.55 8.53 7.57 1dqbA6 ASN 59 HA 0.02 0.22 0.80 -0.75 4.76 5.04 1dqbA6 ASN 59 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 1dqbA6 ASN 59 HB3 0.03 -0.05 0.12 -0.04 2.79 2.84 1dqbA6 ASN 59 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1dqbA6 ASN 59 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1dqbA6 THR 60 H 0.03 -0.04 0.01 -0.55 8.28 7.73 1dqbA6 THR 60 HA 0.03 0.15 0.33 -0.75 4.39 4.14 1dqbA6 THR 60 HB 0.03 -0.07 -0.01 -0.04 4.32 4.22 1dqbA6 THR 60 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1dqbA6 GLN 61 H 0.03 0.27 -0.32 -0.55 8.47 7.89 1dqbA6 GLN 61 HA 0.04 0.24 0.10 -0.75 4.36 3.98 1dqbA6 GLN 61 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 1dqbA6 GLN 61 HB3 0.03 0.08 0.29 -0.04 2.02 2.37 1dqbA6 GLN 61 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 1dqbA6 GLN 61 HG3 0.02 -0.27 -0.14 -0.04 2.39 1.95 1dqbA6 GLN 61 HE21 0.02 0.15 -0.75 -0.04 6.97 6.35 1dqbA6 GLN 61 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 1dqbA6 ALA 62 H 0.10 0.10 -0.03 -0.55 8.40 8.03 1dqbA6 ALA 62 HA 0.42 -0.03 0.38 -0.75 4.34 4.36 1dqbA6 ALA 62 HB3 0.15 0.13 -0.02 -0.04 1.41 1.63 1dqbA6 SER 63 H 0.15 -0.06 0.06 -0.55 8.46 8.07 1dqbA6 SER 63 HA 0.05 0.16 0.32 -0.75 4.49 4.27 1dqbA6 SER 63 HB2 0.07 0.11 -0.08 -0.04 3.95 4.01 1dqbA6 SER 63 HB3 0.07 -0.04 0.20 -0.04 3.93 4.11 1dqbA6 CYS 64 H -0.09 0.18 0.04 -0.55 8.50 8.08 1dqbA6 CYS 64 HA 0.04 0.15 0.02 -0.75 4.58 4.03 1dqbA6 CYS 64 HB2 0.08 -0.12 0.13 -0.04 2.97 3.01 1dqbA6 CYS 64 HB3 -0.08 0.37 -0.03 -0.04 2.97 3.19 1dqbA6 GLU 65 H 0.02 0.06 0.19 -0.55 8.60 8.33 1dqbA6 GLU 65 HA 0.03 0.16 0.01 -0.75 4.29 3.74 1dqbA6 GLU 65 HB2 0.12 0.08 0.07 -0.04 2.09 2.32 1dqbA6 GLU 65 HB3 0.17 -0.04 0.18 -0.04 1.99 2.26 1dqbA6 GLU 65 HG2 0.22 0.03 -0.00 -0.04 2.34 2.54 1dqbA6 GLU 65 HG3 0.21 0.05 -0.14 -0.04 2.34 2.42 1dqbA6 CYS 66 H 0.05 -0.16 0.22 -0.55 8.50 8.06 1dqbA6 CYS 66 HA 0.17 0.17 -0.01 -0.75 4.58 4.15 1dqbA6 CYS 66 HB2 -0.02 0.07 0.29 -0.04 2.97 3.27 1dqbA6 CYS 66 HB3 -0.01 -0.02 0.19 -0.04 2.97 3.08 1dqbA6 PRO 67 HA 0.00 0.16 0.32 -0.51 4.44 4.41 1dqbA6 PRO 67 HB2 0.02 0.12 -0.19 -0.04 2.28 2.19 1dqbA6 PRO 67 HB3 -0.03 0.16 0.07 -0.04 2.02 2.18 1dqbA6 PRO 67 HG2 0.02 0.19 0.01 -0.04 2.03 2.20 1dqbA6 PRO 67 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1dqbA6 PRO 67 HD2 0.03 0.26 0.44 -0.04 3.68 4.37 1dqbA6 PRO 67 HD3 0.02 0.27 -0.28 -0.04 3.65 3.61 1dqbA6 GLU 68 H 0.05 0.17 -0.00 -0.55 8.60 8.27 1dqbA6 GLU 68 HA 0.10 0.22 -0.14 -0.75 4.29 3.71 1dqbA6 GLU 68 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 1dqbA6 GLU 68 HB3 0.05 0.05 0.12 -0.04 1.99 2.17 1dqbA6 GLU 68 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1dqbA6 GLU 68 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.24 1dqbA6 GLY 69 H 0.06 -0.21 0.09 -0.55 8.43 7.82 1dqbA6 GLY 69 HA2 0.05 0.11 -0.41 -0.51 4.01 3.25 1dqbA6 GLY 69 HA3 0.04 0.17 0.36 -0.51 4.01 4.07 1dqbA6 TYR 70 H 0.15 -0.38 -0.92 -0.55 8.29 6.59 1dqbA6 TYR 70 HA 0.01 0.16 0.39 -0.75 4.56 4.38 1dqbA6 TYR 70 HB2 0.03 0.11 0.08 -0.04 3.06 3.25 1dqbA6 TYR 70 HB3 0.02 -0.01 -0.19 -0.04 2.98 2.76 1dqbA6 TYR 70 HD2 0.02 0.08 0.09 -0.04 7.15 7.30 1dqbA6 TYR 70 HE2 0.01 -0.04 0.05 -0.04 6.85 6.83 1dqbA6 ILE 71 H -0.02 0.15 -0.57 -0.55 8.25 7.27 1dqbA6 ILE 71 HA -0.07 0.24 -0.03 -0.75 4.18 3.57 1dqbA6 ILE 71 HB -0.28 0.30 0.51 -0.04 1.89 2.39 1dqbA6 ILE 71 HG12 -0.19 -0.12 0.01 -0.04 1.49 1.15 1dqbA6 ILE 71 HG13 -0.15 -0.01 0.01 -0.04 1.21 1.02 1dqbA6 ILE 71 HG23 -0.11 -0.11 -0.15 -0.04 0.93 0.52 1dqbA6 ILE 71 HD13 -0.51 0.02 -0.04 -0.04 0.88 0.31 1dqbA6 LEU 72 H -0.11 0.04 -0.01 -0.55 8.37 7.75 1dqbA6 LEU 72 HA -0.13 0.18 -0.22 -0.75 4.35 3.43 1dqbA6 LEU 72 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.62 1dqbA6 LEU 72 HB3 -0.15 -0.23 0.04 -0.04 1.64 1.26 1dqbA6 LEU 72 HG -0.19 -0.01 0.04 -0.04 1.64 1.45 1dqbA6 LEU 72 HD13 -0.99 -0.02 0.02 -0.04 0.93 -0.10 1dqbA6 LEU 72 HD23 -0.28 0.03 0.03 -0.04 0.89 0.64 1dqbA6 ASP 73 H 0.09 -0.20 -0.30 -0.55 8.40 7.43 1dqbA6 ASP 73 HA 0.12 -0.19 0.11 -0.75 4.63 3.91 1dqbA6 ASP 73 HB2 0.02 -0.02 -0.08 -0.04 2.71 2.59 1dqbA6 ASP 73 HB3 0.01 0.56 -0.51 -0.04 2.70 2.72 1dqbA6 ASP 74 H 0.03 0.20 0.04 -0.55 8.40 8.12 1dqbA6 ASP 74 HA 0.04 0.07 0.30 -0.75 4.63 4.28 1dqbA6 ASP 74 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1dqbA6 ASP 74 HB3 0.02 0.06 0.20 -0.04 2.70 2.93 1dqbA6 GLY 75 H 0.11 0.19 0.01 -0.55 8.43 8.19 1dqbA6 GLY 75 HA2 0.01 0.11 0.31 -0.51 4.01 3.93 1dqbA6 GLY 75 HA3 0.03 0.22 0.23 -0.51 4.01 3.98 1dqbA6 PHE 76 H 0.16 0.34 -0.31 -0.55 8.34 7.98 1dqbA6 PHE 76 HA -0.00 -0.09 0.05 -0.75 4.62 3.82 1dqbA6 PHE 76 HB2 -0.00 0.01 0.06 -0.04 3.15 3.17 1dqbA6 PHE 76 HB3 0.00 -0.05 0.09 -0.04 3.06 3.06 1dqbA6 PHE 76 HD2 0.00 -0.22 -0.14 -0.04 7.28 6.89 1dqbA6 PHE 76 HE2 0.00 -0.01 0.03 -0.04 7.38 7.36 1dqbA6 PHE 76 HZ 0.00 0.04 0.03 -0.04 7.32 7.35 1dqbA6 ILE 77 H 0.09 0.16 -0.17 -0.55 8.25 7.78 1dqbA6 ILE 77 HA 0.08 -0.11 -0.05 -0.75 4.18 3.35 1dqbA6 ILE 77 HB 0.02 -0.07 0.02 -0.04 1.89 1.82 1dqbA6 ILE 77 HG12 -0.04 -0.15 -0.57 -0.04 1.49 0.69 1dqbA6 ILE 77 HG13 -0.03 -0.01 -0.31 -0.04 1.21 0.82 1dqbA6 ILE 77 HG23 0.02 0.08 0.08 -0.04 0.93 1.06 1dqbA6 ILE 77 HD13 -0.05 0.04 -0.37 -0.04 0.88 0.46 1dqbA6 CYS 78 H -0.02 0.12 0.15 -0.55 8.50 8.20 1dqbA6 CYS 78 HA -0.08 0.05 0.38 -0.75 4.58 4.17 1dqbA6 CYS 78 HB2 0.02 0.03 -0.40 -0.04 2.97 2.59 1dqbA6 CYS 78 HB3 -0.00 -0.04 0.05 -0.04 2.97 2.94 1dqbA6 THR 79 H 0.01 -0.01 -0.02 -0.55 8.28 7.71 1dqbA6 THR 79 HA -0.12 -0.01 0.28 -0.75 4.39 3.78 1dqbA6 THR 79 HB -0.08 0.20 0.04 -0.04 4.32 4.45 1dqbA6 THR 79 HG23 0.01 -0.06 0.10 -0.04 1.22 1.23 1dqbA6 ASP 80 H -0.16 0.02 0.07 -0.55 8.40 7.79 1dqbA6 ASP 80 HA -0.10 0.01 0.27 -0.75 4.63 4.05 1dqbA6 ASP 80 HB2 -0.40 -0.12 0.12 -0.04 2.71 2.27 1dqbA6 ASP 80 HB3 -0.28 0.10 0.02 -0.04 2.70 2.49 1dqbA6 ILE 81 H -0.04 0.27 -0.10 -0.55 8.25 7.83 1dqbA6 ILE 81 HA -0.01 0.08 0.46 -0.75 4.18 3.96 1dqbA6 ILE 81 HB -0.02 0.11 0.07 -0.04 1.89 2.02 1dqbA6 ILE 81 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 1dqbA6 ILE 81 HG13 0.00 -0.23 0.08 -0.04 1.21 1.03 1dqbA6 ILE 81 HG23 -0.01 -0.10 -0.33 -0.04 0.93 0.45 1dqbA6 ILE 81 HD13 0.00 0.05 0.04 -0.04 0.88 0.93 1dqbA6 ASP 82 H 0.01 0.07 0.01 -0.55 8.40 7.95 1dqbA6 ASP 82 HA 0.05 0.12 0.39 -0.75 4.63 4.43 1dqbA6 ASP 82 HB2 0.03 0.05 -0.02 -0.04 2.71 2.73 1dqbA6 ASP 82 HB3 0.03 -0.00 0.08 -0.04 2.70 2.77 1dqbA6 GLU 83 H 0.01 0.02 -0.24 -0.55 8.60 7.85 1dqbA6 GLU 83 HA 0.03 0.04 -0.30 -0.75 4.29 3.30 1dqbA6 GLU 83 HB2 0.01 -0.03 0.03 -0.04 2.09 2.05 1dqbA6 GLU 83 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1dqbA6 GLU 83 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1dqbA6 GLU 83 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28