============================================================================= 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 8.687 -14.765 20.413 -99.200 -91.000 PHE 9 1.000 -0.259 -1.871 22.409 -99.200 -91.000 TYR 15 0.840 0.163 7.717 6.817 -99.200 -91.000 TYR 25 0.840 -4.926 -5.248 13.718 -99.200 -91.000 PHE 33 1.000 1.702 5.655 -2.194 -99.200 -91.000 HIS 38 0.900 5.943 -9.185 -0.062 -99.200 -91.000 HIS 41 0.900 3.453 -3.813 6.452 -99.200 -91.000 PHE 46 1.000 -5.742 1.419 -6.246 -99.200 -91.000 TYR 70 0.840 6.477 14.979 -7.065 -99.200 -91.000 PHE 76 1.000 12.669 3.342 -8.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA11 HIS 1 HA 0.02 -0.04 0.20 -0.75 4.63 4.05 1dqbA11 HIS 1 HB2 0.02 -0.01 0.03 -0.04 3.26 3.26 1dqbA11 HIS 1 HB3 0.02 -0.03 0.06 -0.04 3.20 3.20 1dqbA11 HIS 1 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 1dqbA11 HIS 1 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 1dqbA11 MET 2 H -0.04 0.18 0.12 -0.55 8.47 8.19 1dqbA11 MET 2 HA 0.08 0.02 -0.20 -0.75 4.52 3.66 1dqbA11 MET 2 HB2 0.04 -0.17 0.09 -0.04 2.15 2.07 1dqbA11 MET 2 HB3 0.05 0.11 -0.03 -0.04 2.03 2.12 1dqbA11 MET 2 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.60 1dqbA11 MET 2 HG3 0.00 -0.02 -0.00 -0.04 2.56 2.50 1dqbA11 MET 2 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 1dqbA11 GLU 3 H 0.04 0.09 0.07 -0.55 8.60 8.25 1dqbA11 GLU 3 HA 0.06 0.04 -0.32 -0.75 4.29 3.32 1dqbA11 GLU 3 HB2 0.08 0.37 -0.05 -0.04 2.09 2.46 1dqbA11 GLU 3 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 1dqbA11 GLU 3 HG2 0.06 -0.07 0.07 -0.04 2.34 2.35 1dqbA11 GLU 3 HG3 0.04 -0.03 -0.08 -0.04 2.34 2.23 1dqbA11 PRO 4 HA -0.11 0.17 0.51 -0.51 4.44 4.50 1dqbA11 PRO 4 HB2 -0.37 -0.07 -0.10 -0.04 2.28 1.69 1dqbA11 PRO 4 HB3 -0.20 0.04 0.10 -0.04 2.02 1.93 1dqbA11 PRO 4 HG2 0.12 -0.00 0.04 -0.04 2.03 2.14 1dqbA11 PRO 4 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1dqbA11 PRO 4 HD2 0.08 0.06 0.08 -0.04 3.68 3.86 1dqbA11 PRO 4 HD3 0.03 0.24 -0.15 -0.04 3.65 3.73 1dqbA11 VAL 5 H -0.32 0.08 -0.12 -0.55 8.24 7.32 1dqbA11 VAL 5 HA -0.02 0.20 0.06 -0.75 4.13 3.62 1dqbA11 VAL 5 HB -0.08 -0.02 0.14 -0.04 2.12 2.13 1dqbA11 VAL 5 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.91 1dqbA11 VAL 5 HG23 -0.02 -0.03 -0.40 -0.04 0.95 0.46 1dqbA11 ASP 6 H -0.18 -0.05 0.04 -0.55 8.40 7.66 1dqbA11 ASP 6 HA -0.02 -0.21 0.27 -0.75 4.63 3.92 1dqbA11 ASP 6 HB2 -0.22 0.15 -0.73 -0.04 2.71 1.87 1dqbA11 ASP 6 HB3 0.01 -0.03 -0.25 -0.04 2.70 2.39 1dqbA11 PRO 7 HA -0.56 0.17 -0.08 -0.51 4.44 3.46 1dqbA11 PRO 7 HB2 -0.07 0.04 0.15 -0.04 2.28 2.36 1dqbA11 PRO 7 HB3 -0.04 -0.01 0.17 -0.04 2.02 2.10 1dqbA11 PRO 7 HG2 -0.03 -0.01 0.16 -0.04 2.03 2.11 1dqbA11 PRO 7 HG3 -0.03 0.09 0.13 -0.04 2.03 2.18 1dqbA11 PRO 7 HD2 -0.05 -0.01 0.09 -0.04 3.68 3.67 1dqbA11 PRO 7 HD3 -0.07 0.25 -0.18 -0.04 3.65 3.62 1dqbA11 CYS 8 H -0.09 0.07 0.20 -0.55 8.50 8.14 1dqbA11 CYS 8 HA -0.04 0.29 0.43 -0.75 4.58 4.51 1dqbA11 CYS 8 HB2 0.01 -0.03 0.03 -0.04 2.97 2.94 1dqbA11 CYS 8 HB3 0.00 -0.05 0.05 -0.04 2.97 2.94 1dqbA11 PHE 9 H 0.10 -0.08 0.07 -0.55 8.34 7.88 1dqbA11 PHE 9 HA -0.04 0.05 0.53 -0.75 4.62 4.41 1dqbA11 PHE 9 HB2 -0.09 -0.05 0.18 -0.04 3.15 3.15 1dqbA11 PHE 9 HB3 -0.09 0.09 -0.01 -0.04 3.06 3.00 1dqbA11 PHE 9 HD2 -0.03 0.13 -0.04 -0.04 7.28 7.30 1dqbA11 PHE 9 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.37 1dqbA11 PHE 9 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1dqbA11 ARG 10 H -0.54 0.08 0.13 -0.55 8.46 7.58 1dqbA11 ARG 10 HA 0.04 0.00 0.34 -0.75 4.34 3.97 1dqbA11 ARG 10 HB2 0.27 -0.14 -0.56 -0.04 1.90 1.43 1dqbA11 ARG 10 HB3 0.14 0.12 -0.10 -0.04 1.80 1.91 1dqbA11 ARG 10 HG2 0.29 0.13 0.10 -0.04 1.67 2.14 1dqbA11 ARG 10 HG3 0.14 -0.02 0.02 -0.04 1.67 1.77 1dqbA11 ARG 10 HD2 0.09 -0.02 0.03 -0.04 3.22 3.29 1dqbA11 ARG 10 HD3 0.07 -0.00 0.14 -0.04 3.22 3.39 1dqbA11 ALA 11 H -0.06 -0.07 -0.80 -0.55 8.40 6.92 1dqbA11 ALA 11 HA 0.17 0.21 -0.11 -0.75 4.34 3.85 1dqbA11 ALA 11 HB3 0.07 -0.12 0.12 -0.04 1.41 1.45 1dqbA11 ASN 12 H -0.00 0.20 0.21 -0.55 8.53 8.39 1dqbA11 ASN 12 HA 0.03 -0.01 0.17 -0.75 4.76 4.19 1dqbA11 ASN 12 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.93 1dqbA11 ASN 12 HB3 0.00 0.15 0.01 -0.04 2.79 2.91 1dqbA11 ASN 12 HD21 -0.04 0.07 0.01 -0.04 7.03 7.03 1dqbA11 ASN 12 HD22 -0.08 -0.07 -0.03 -0.04 7.74 7.52 1dqbA11 CYS 13 H 0.10 0.19 -0.40 -0.55 8.50 7.84 1dqbA11 CYS 13 HA 0.18 -0.07 0.25 -0.75 4.58 4.19 1dqbA11 CYS 13 HB2 0.10 -0.08 0.06 -0.04 2.97 3.00 1dqbA11 CYS 13 HB3 0.12 0.01 -0.48 -0.04 2.97 2.58 1dqbA11 GLU 14 H 0.40 0.03 0.06 -0.55 8.60 8.53 1dqbA11 GLU 14 HA 0.18 0.06 0.50 -0.75 4.29 4.28 1dqbA11 GLU 14 HB2 0.16 -0.03 0.09 -0.04 2.09 2.27 1dqbA11 GLU 14 HB3 0.12 -0.07 0.02 -0.04 1.99 2.02 1dqbA11 GLU 14 HG2 0.07 0.10 0.02 -0.04 2.34 2.49 1dqbA11 GLU 14 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 1dqbA11 TYR 15 H 0.17 -0.06 -0.07 -0.55 8.29 7.78 1dqbA11 TYR 15 HA -0.00 0.12 0.55 -0.75 4.56 4.47 1dqbA11 TYR 15 HB2 -0.02 -0.09 0.10 -0.04 3.06 3.00 1dqbA11 TYR 15 HB3 0.02 0.39 -0.05 -0.04 2.98 3.30 1dqbA11 TYR 15 HD2 -0.03 -0.04 -0.16 -0.04 7.15 6.88 1dqbA11 TYR 15 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 1dqbA11 GLN 16 H 0.00 0.02 -0.16 -0.55 8.47 7.78 1dqbA11 GLN 16 HA 0.11 0.36 0.60 -0.75 4.36 4.67 1dqbA11 GLN 16 HB2 0.04 0.00 -0.10 -0.04 2.15 2.05 1dqbA11 GLN 16 HB3 -0.23 0.07 0.07 -0.04 2.02 1.90 1dqbA11 GLN 16 HG2 0.02 0.04 0.14 -0.04 2.40 2.56 1dqbA11 GLN 16 HG3 0.08 0.10 -0.03 -0.04 2.39 2.50 1dqbA11 GLN 16 HE21 -0.06 0.14 0.12 -0.04 6.97 7.13 1dqbA11 GLN 16 HE22 -0.01 0.00 0.04 -0.04 7.69 7.68 1dqbA11 CYS 17 H -0.03 0.10 0.15 -0.55 8.50 8.17 1dqbA11 CYS 17 HA 0.06 0.40 0.45 -0.75 4.58 4.75 1dqbA11 CYS 17 HB2 0.02 -0.08 0.10 -0.04 2.97 2.97 1dqbA11 CYS 17 HB3 0.04 -0.09 -0.22 -0.04 2.97 2.67 1dqbA11 GLN 18 H 0.04 0.10 -0.33 -0.55 8.47 7.72 1dqbA11 GLN 18 HA 0.03 0.21 -0.40 -0.75 4.36 3.44 1dqbA11 GLN 18 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1dqbA11 GLN 18 HB3 0.04 -0.33 -0.20 -0.04 2.02 1.49 1dqbA11 GLN 18 HG2 0.01 -0.04 -0.15 -0.04 2.40 2.18 1dqbA11 GLN 18 HG3 0.03 0.13 -0.45 -0.04 2.39 2.06 1dqbA11 GLN 18 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1dqbA11 GLN 18 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 1dqbA11 PRO 19 HA 0.19 0.16 0.29 -0.51 4.44 4.57 1dqbA11 PRO 19 HB2 0.04 0.01 0.18 -0.04 2.28 2.47 1dqbA11 PRO 19 HB3 0.04 0.06 0.16 -0.04 2.02 2.24 1dqbA11 PRO 19 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 1dqbA11 PRO 19 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 1dqbA11 PRO 19 HD2 0.03 0.14 0.04 -0.04 3.68 3.85 1dqbA11 PRO 19 HD3 0.04 0.16 -0.30 -0.04 3.65 3.51 1dqbA11 LEU 20 H 0.06 0.18 -0.22 -0.55 8.37 7.84 1dqbA11 LEU 20 HA 0.07 0.07 0.09 -0.75 4.35 3.83 1dqbA11 LEU 20 HB2 0.22 -0.05 0.10 -0.04 1.64 1.87 1dqbA11 LEU 20 HB3 0.13 -0.06 -0.11 -0.04 1.64 1.56 1dqbA11 LEU 20 HG 0.07 0.10 -0.41 -0.04 1.64 1.35 1dqbA11 LEU 20 HD13 0.09 0.03 -0.02 -0.04 0.93 0.99 1dqbA11 LEU 20 HD23 0.04 0.03 -0.31 -0.04 0.89 0.61 1dqbA11 ASN 21 H 0.05 0.25 -1.16 -0.55 8.53 7.13 1dqbA11 ASN 21 HA 0.02 0.09 0.42 -0.75 4.76 4.54 1dqbA11 ASN 21 HB2 0.01 0.01 0.28 -0.04 2.88 3.14 1dqbA11 ASN 21 HB3 0.01 -0.03 0.13 -0.04 2.79 2.85 1dqbA11 ASN 21 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 1dqbA11 ASN 21 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 1dqbA11 GLN 22 H 0.00 0.09 -0.01 -0.55 8.47 8.01 1dqbA11 GLN 22 HA 0.00 0.12 0.66 -0.75 4.36 4.39 1dqbA11 GLN 22 HB2 -0.01 -0.09 0.09 -0.04 2.15 2.11 1dqbA11 GLN 22 HB3 -0.01 0.06 -0.12 -0.04 2.02 1.91 1dqbA11 GLN 22 HG2 -0.01 0.05 0.07 -0.04 2.40 2.47 1dqbA11 GLN 22 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.34 1dqbA11 GLN 22 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1dqbA11 GLN 22 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 1dqbA11 THR 23 H 0.02 -0.28 -0.85 -0.55 8.28 6.62 1dqbA11 THR 23 HA -0.01 0.14 -0.56 -0.75 4.39 3.21 1dqbA11 THR 23 HB 0.01 -0.30 -0.26 -0.04 4.32 3.73 1dqbA11 THR 23 HG23 -0.03 0.08 -0.12 -0.04 1.22 1.12 1dqbA11 SER 24 H 0.03 0.57 0.13 -0.55 8.46 8.64 1dqbA11 SER 24 HA 0.09 -0.18 0.36 -0.75 4.49 4.01 1dqbA11 SER 24 HB2 0.07 -0.05 0.08 -0.04 3.95 4.02 1dqbA11 SER 24 HB3 0.03 0.06 0.15 -0.04 3.93 4.13 1dqbA11 TYR 25 H 0.30 0.06 0.06 -0.55 8.29 8.16 1dqbA11 TYR 25 HA 0.01 -0.41 -0.12 -0.75 4.56 3.29 1dqbA11 TYR 25 HB2 0.02 0.31 0.29 -0.04 3.06 3.64 1dqbA11 TYR 25 HB3 0.02 -0.18 0.16 -0.04 2.98 2.94 1dqbA11 TYR 25 HD2 0.03 -0.05 -0.07 -0.04 7.15 7.01 1dqbA11 TYR 25 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1dqbA11 LEU 26 H 0.10 -0.29 -0.11 -0.55 8.37 7.52 1dqbA11 LEU 26 HA -0.09 0.38 0.65 -0.75 4.35 4.54 1dqbA11 LEU 26 HB2 -0.03 0.18 -0.05 -0.04 1.64 1.70 1dqbA11 LEU 26 HB3 -0.01 -0.23 -0.27 -0.04 1.64 1.09 1dqbA11 LEU 26 HG 0.02 -0.30 -0.33 -0.04 1.64 0.99 1dqbA11 LEU 26 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1dqbA11 LEU 26 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 1dqbA11 CYS 27 H 0.02 0.25 0.17 -0.55 8.50 8.39 1dqbA11 CYS 27 HA 0.05 -0.02 1.23 -0.75 4.58 5.08 1dqbA11 CYS 27 HB2 0.11 -0.01 0.20 -0.04 2.97 3.23 1dqbA11 CYS 27 HB3 0.11 0.12 0.04 -0.04 2.97 3.20 1dqbA11 VAL 28 H -0.03 0.26 -0.32 -0.55 8.24 7.60 1dqbA11 VAL 28 HA -0.03 0.07 0.49 -0.75 4.13 3.90 1dqbA11 VAL 28 HB -0.28 0.19 0.10 -0.04 2.12 2.09 1dqbA11 VAL 28 HG13 -0.09 -0.03 0.01 -0.04 0.97 0.82 1dqbA11 VAL 28 HG23 -0.21 -0.07 -0.36 -0.04 0.95 0.28 1dqbA11 CYS 29 H 0.06 0.40 0.18 -0.55 8.50 8.59 1dqbA11 CYS 29 HA 0.05 0.05 -0.38 -0.75 4.58 3.55 1dqbA11 CYS 29 HB2 0.25 0.28 0.08 -0.04 2.97 3.55 1dqbA11 CYS 29 HB3 0.24 -0.18 0.22 -0.04 2.97 3.21 1dqbA11 ALA 30 H 0.27 0.09 0.10 -0.55 8.40 8.31 1dqbA11 ALA 30 HA 0.12 0.09 0.40 -0.75 4.34 4.20 1dqbA11 ALA 30 HB3 0.14 0.00 0.13 -0.04 1.41 1.64 1dqbA11 GLU 31 H -0.01 0.54 -0.09 -0.55 8.60 8.49 1dqbA11 GLU 31 HA 0.12 0.08 0.01 -0.75 4.29 3.75 1dqbA11 GLU 31 HB2 0.00 0.06 0.09 -0.04 2.09 2.19 1dqbA11 GLU 31 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 1dqbA11 GLU 31 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.11 1dqbA11 GLU 31 HG3 -0.05 -0.14 -0.24 -0.04 2.34 1.87 1dqbA11 GLY 32 H 0.02 0.18 -0.12 -0.55 8.43 7.96 1dqbA11 GLY 32 HA2 0.15 0.11 0.34 -0.51 4.01 4.11 1dqbA11 GLY 32 HA3 0.17 0.26 -0.38 -0.51 4.01 3.54 1dqbA11 PHE 33 H 0.30 0.10 -0.33 -0.55 8.34 7.85 1dqbA11 PHE 33 HA 0.10 -0.04 0.57 -0.75 4.62 4.50 1dqbA11 PHE 33 HB2 0.09 -0.01 0.06 -0.04 3.15 3.24 1dqbA11 PHE 33 HB3 0.08 -0.04 0.02 -0.04 3.06 3.09 1dqbA11 PHE 33 HD2 0.04 -0.03 -0.14 -0.04 7.28 7.10 1dqbA11 PHE 33 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 1dqbA11 PHE 33 HZ -0.01 0.07 0.04 -0.04 7.32 7.37 1dqbA11 ALA 34 H 0.10 0.53 0.11 -0.55 8.40 8.60 1dqbA11 ALA 34 HA 0.07 0.25 0.74 -0.75 4.34 4.65 1dqbA11 ALA 34 HB3 0.02 0.01 -0.20 -0.04 1.41 1.19 1dqbA11 PRO 35 HA -0.01 0.03 -0.36 -0.51 4.44 3.59 1dqbA11 PRO 35 HB2 -0.00 0.11 0.03 -0.04 2.28 2.38 1dqbA11 PRO 35 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 1dqbA11 PRO 35 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 1dqbA11 PRO 35 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1dqbA11 PRO 35 HD2 0.01 0.06 -0.10 -0.04 3.68 3.61 1dqbA11 PRO 35 HD3 0.01 0.08 0.23 -0.04 3.65 3.93 1dqbA11 ILE 36 H -0.02 -0.06 -0.58 -0.55 8.25 7.04 1dqbA11 ILE 36 HA -0.05 0.17 0.57 -0.75 4.18 4.12 1dqbA11 ILE 36 HB -0.09 0.14 0.06 -0.04 1.89 1.96 1dqbA11 ILE 36 HG12 -0.15 0.06 -0.29 -0.04 1.49 1.08 1dqbA11 ILE 36 HG13 -0.13 0.03 -0.01 -0.04 1.21 1.06 1dqbA11 ILE 36 HG23 -0.09 -0.10 -0.23 -0.04 0.93 0.46 1dqbA11 ILE 36 HD13 -0.28 -0.05 0.02 -0.04 0.88 0.53 1dqbA11 PRO 37 HA -0.28 0.10 -0.20 -0.51 4.44 3.55 1dqbA11 PRO 37 HB2 -0.27 -0.03 0.20 -0.04 2.28 2.13 1dqbA11 PRO 37 HB3 -0.54 0.07 0.10 -0.04 2.02 1.61 1dqbA11 PRO 37 HG2 -0.11 0.03 0.09 -0.04 2.03 2.00 1dqbA11 PRO 37 HG3 -0.25 -0.08 0.04 -0.04 2.03 1.70 1dqbA11 PRO 37 HD2 -0.06 0.53 -0.28 -0.04 3.68 3.84 1dqbA11 PRO 37 HD3 -0.10 -0.11 -0.28 -0.04 3.65 3.12 1dqbA11 HIS 38 H 0.22 0.14 0.05 -0.55 8.41 8.28 1dqbA11 HIS 38 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1dqbA11 HIS 38 HB2 0.04 -0.03 0.02 -0.04 3.26 3.26 1dqbA11 HIS 38 HB3 0.03 0.04 0.01 -0.04 3.20 3.24 1dqbA11 HIS 38 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 1dqbA11 HIS 38 HE1 -0.00 0.18 0.03 -0.04 7.75 7.91 1dqbA11 GLU 39 H 0.01 -0.15 -0.32 -0.55 8.60 7.59 1dqbA11 GLU 39 HA 0.13 0.22 -0.47 -0.75 4.29 3.42 1dqbA11 GLU 39 HB2 0.11 -0.09 0.00 -0.04 2.09 2.08 1dqbA11 GLU 39 HB3 0.31 -0.08 -0.34 -0.04 1.99 1.83 1dqbA11 GLU 39 HG2 0.18 0.08 -0.17 -0.04 2.34 2.39 1dqbA11 GLU 39 HG3 0.28 -0.04 -0.07 -0.04 2.34 2.46 1dqbA11 PRO 40 HA 0.05 0.15 0.69 -0.51 4.44 4.83 1dqbA11 PRO 40 HB2 0.00 0.05 0.20 -0.04 2.28 2.49 1dqbA11 PRO 40 HB3 -0.04 0.09 0.17 -0.04 2.02 2.20 1dqbA11 PRO 40 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1dqbA11 PRO 40 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1dqbA11 PRO 40 HD2 0.10 0.02 0.07 -0.04 3.68 3.83 1dqbA11 PRO 40 HD3 0.05 0.26 0.03 -0.04 3.65 3.95 1dqbA11 HIS 41 H -0.01 0.09 -0.31 -0.55 8.41 7.65 1dqbA11 HIS 41 HA 0.01 0.07 -0.17 -0.75 4.63 3.79 1dqbA11 HIS 41 HB2 0.05 -0.27 0.10 -0.04 3.26 3.10 1dqbA11 HIS 41 HB3 0.03 0.28 0.10 -0.04 3.20 3.57 1dqbA11 HIS 41 HD2 0.04 -0.09 0.14 -0.04 6.97 7.01 1dqbA11 HIS 41 HE1 0.05 -0.02 -0.07 -0.04 7.75 7.66 1dqbA11 ARG 42 H -0.63 -0.00 0.14 -0.55 8.46 7.42 1dqbA11 ARG 42 HA -0.09 0.00 0.14 -0.75 4.34 3.64 1dqbA11 ARG 42 HB2 -0.25 0.11 0.04 -0.04 1.90 1.76 1dqbA11 ARG 42 HB3 -0.13 -0.16 0.18 -0.04 1.80 1.65 1dqbA11 ARG 42 HG2 -0.29 0.01 0.10 -0.04 1.67 1.45 1dqbA11 ARG 42 HG3 -1.31 -0.02 0.15 -0.04 1.67 0.44 1dqbA11 ARG 42 HD2 -0.54 -0.00 0.02 -0.04 3.22 2.65 1dqbA11 ARG 42 HD3 -0.27 0.02 0.05 -0.04 3.22 2.98 1dqbA11 CYS 43 H 0.05 0.08 0.12 -0.55 8.50 8.20 1dqbA11 CYS 43 HA 0.09 0.20 0.68 -0.75 4.58 4.80 1dqbA11 CYS 43 HB2 0.51 -0.19 -0.21 -0.04 2.97 3.04 1dqbA11 CYS 43 HB3 0.23 0.28 -0.75 -0.04 2.97 2.70 1dqbA11 GLN 44 H 0.15 -0.07 0.16 -0.55 8.47 8.16 1dqbA11 GLN 44 HA 0.30 -0.05 0.33 -0.75 4.36 4.19 1dqbA11 GLN 44 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 1dqbA11 GLN 44 HB3 -0.06 0.06 0.10 -0.04 2.02 2.07 1dqbA11 GLN 44 HG2 -0.12 -0.06 -0.43 -0.04 2.40 1.75 1dqbA11 GLN 44 HG3 -0.04 0.10 -0.28 -0.04 2.39 2.13 1dqbA11 GLN 44 HE21 -0.11 0.02 -0.11 -0.04 6.97 6.73 1dqbA11 GLN 44 HE22 -0.11 0.10 0.08 -0.04 7.69 7.72 1dqbA11 MET 45 H -0.57 0.02 0.01 -0.55 8.47 7.38 1dqbA11 MET 45 HA -1.84 -0.16 0.10 -0.75 4.52 1.86 1dqbA11 MET 45 HB2 -0.62 0.32 -0.16 -0.04 2.15 1.65 1dqbA11 MET 45 HB3 -1.52 -0.08 -0.02 -0.04 2.03 0.38 1dqbA11 MET 45 HG2 -0.27 -0.07 -0.06 -0.04 2.63 2.19 1dqbA11 MET 45 HG3 -0.37 -0.06 -0.02 -0.04 2.56 2.07 1dqbA11 MET 45 HE3 -0.15 -0.07 -0.10 -0.04 2.10 1.74 1dqbA11 PHE 46 H -0.10 -0.10 0.11 -0.55 8.34 7.69 1dqbA11 PHE 46 HA -0.13 0.51 0.35 -0.75 4.62 4.60 1dqbA11 PHE 46 HB2 -0.06 -0.04 -0.07 -0.04 3.15 2.94 1dqbA11 PHE 46 HB3 -0.10 0.05 -0.11 -0.04 3.06 2.85 1dqbA11 PHE 46 HD2 -0.06 0.10 -0.04 -0.04 7.28 7.23 1dqbA11 PHE 46 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.29 1dqbA11 PHE 46 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 1dqbA11 CYS 47 H -0.10 0.29 0.04 -0.55 8.50 8.18 1dqbA11 CYS 47 HA -0.37 0.03 0.15 -0.75 4.58 3.64 1dqbA11 CYS 47 HB2 -0.24 -0.09 0.02 -0.04 2.97 2.63 1dqbA11 CYS 47 HB3 -0.16 0.14 0.21 -0.04 2.97 3.11 1dqbA11 ASN 48 H -0.29 -0.00 0.17 -0.55 8.53 7.85 1dqbA11 ASN 48 HA -0.08 0.08 -0.41 -0.75 4.76 3.59 1dqbA11 ASN 48 HB2 -0.22 0.06 0.07 -0.04 2.88 2.76 1dqbA11 ASN 48 HB3 -0.11 -0.12 0.12 -0.04 2.79 2.64 1dqbA11 ASN 48 HD21 0.44 0.00 -0.15 -0.04 7.03 7.28 1dqbA11 ASN 48 HD22 0.34 0.00 -0.21 -0.04 7.74 7.83 1dqbA11 GLN 49 H -0.01 0.17 0.08 -0.55 8.47 8.17 1dqbA11 GLN 49 HA -0.08 0.02 0.37 -0.75 4.36 3.91 1dqbA11 GLN 49 HB2 -0.05 -0.15 0.02 -0.04 2.15 1.94 1dqbA11 GLN 49 HB3 -0.04 0.35 -0.10 -0.04 2.02 2.19 1dqbA11 GLN 49 HG2 -0.02 -0.12 -0.10 -0.04 2.40 2.12 1dqbA11 GLN 49 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1dqbA11 GLN 49 HE21 -0.01 0.32 0.33 -0.04 6.97 7.57 1dqbA11 GLN 49 HE22 0.00 -0.01 0.08 -0.04 7.69 7.73 1dqbA11 THR 50 H -0.07 0.15 -0.18 -0.55 8.28 7.63 1dqbA11 THR 50 HA -0.02 0.15 0.24 -0.75 4.39 4.01 1dqbA11 THR 50 HB -0.05 0.01 0.16 -0.04 4.32 4.40 1dqbA11 THR 50 HG23 -0.02 -0.01 0.14 -0.04 1.22 1.28 1dqbA11 ALA 51 H -0.03 0.12 -0.15 -0.55 8.40 7.80 1dqbA11 ALA 51 HA -0.05 0.04 0.25 -0.75 4.34 3.83 1dqbA11 ALA 51 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1dqbA11 CYS 52 H -0.07 0.18 -0.03 -0.55 8.50 8.03 1dqbA11 CYS 52 HA -0.10 0.12 0.60 -0.75 4.58 4.45 1dqbA11 CYS 52 HB2 -0.10 -0.04 -0.13 -0.04 2.97 2.66 1dqbA11 CYS 52 HB3 -0.09 -0.26 -0.03 -0.04 2.97 2.54 1dqbA11 PRO 53 HA -0.05 -0.13 0.03 -0.51 4.44 3.78 1dqbA11 PRO 53 HB2 -0.00 0.26 -0.13 -0.04 2.28 2.36 1dqbA11 PRO 53 HB3 -0.05 -0.21 0.02 -0.04 2.02 1.74 1dqbA11 PRO 53 HG2 -0.02 0.20 0.07 -0.04 2.03 2.24 1dqbA11 PRO 53 HG3 -0.05 -0.52 0.20 -0.04 2.03 1.62 1dqbA11 PRO 53 HD2 -0.03 0.29 -0.25 -0.04 3.68 3.65 1dqbA11 PRO 53 HD3 -0.05 0.02 0.10 -0.04 3.65 3.68 1dqbA11 ALA 54 H -0.00 -0.26 0.09 -0.55 8.40 7.68 1dqbA11 ALA 54 HA -0.02 0.23 0.01 -0.75 4.34 3.81 1dqbA11 ALA 54 HB3 0.02 -0.09 0.34 -0.04 1.41 1.63 1dqbA11 ASP 55 H -0.00 -0.03 0.12 -0.55 8.40 7.94 1dqbA11 ASP 55 HA 0.01 -0.16 -0.18 -0.75 4.63 3.55 1dqbA11 ASP 55 HB2 0.00 0.15 0.53 -0.04 2.71 3.35 1dqbA11 ASP 55 HB3 0.00 0.40 0.27 -0.04 2.70 3.33 1dqbA11 CYS 56 H 0.01 -0.14 0.21 -0.55 8.50 8.03 1dqbA11 CYS 56 HA -0.01 -0.10 0.28 -0.75 4.58 4.00 1dqbA11 CYS 56 HB2 -0.00 0.11 -0.16 -0.04 2.97 2.87 1dqbA11 CYS 56 HB3 -0.01 0.01 -0.70 -0.04 2.97 2.23 1dqbA11 ASP 57 H -0.01 -0.09 -0.27 -0.55 8.40 7.48 1dqbA11 ASP 57 HA -0.01 -0.07 -0.03 -0.75 4.63 3.76 1dqbA11 ASP 57 HB2 -0.02 0.01 0.01 -0.04 2.71 2.67 1dqbA11 ASP 57 HB3 -0.01 -0.19 0.01 -0.04 2.70 2.47 1dqbA11 PRO 58 HA -0.00 0.34 -0.09 -0.51 4.44 4.18 1dqbA11 PRO 58 HB2 -0.00 -0.03 0.18 -0.04 2.28 2.39 1dqbA11 PRO 58 HB3 -0.00 0.09 0.16 -0.04 2.02 2.23 1dqbA11 PRO 58 HG2 -0.00 -0.05 0.15 -0.04 2.03 2.08 1dqbA11 PRO 58 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1dqbA11 PRO 58 HD2 -0.01 -0.01 0.04 -0.04 3.68 3.67 1dqbA11 PRO 58 HD3 -0.01 0.22 -0.34 -0.04 3.65 3.48 1dqbA11 ASN 59 H -0.01 0.10 0.21 -0.55 8.53 8.29 1dqbA11 ASN 59 HA -0.00 0.21 -0.39 -0.75 4.76 3.83 1dqbA11 ASN 59 HB2 -0.00 -0.00 0.20 -0.04 2.88 3.03 1dqbA11 ASN 59 HB3 -0.00 0.04 0.00 -0.04 2.79 2.78 1dqbA11 ASN 59 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.04 1dqbA11 ASN 59 HD22 -0.00 0.05 0.00 -0.04 7.74 7.74 1dqbA11 THR 60 H -0.01 -0.01 0.20 -0.55 8.28 7.91 1dqbA11 THR 60 HA -0.00 0.17 -0.42 -0.75 4.39 3.38 1dqbA11 THR 60 HB -0.00 0.01 0.07 -0.04 4.32 4.36 1dqbA11 THR 60 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.19 1dqbA11 GLN 61 H -0.01 0.25 0.29 -0.55 8.47 8.45 1dqbA11 GLN 61 HA -0.01 0.27 -0.30 -0.75 4.36 3.56 1dqbA11 GLN 61 HB2 -0.02 -0.20 -0.02 -0.04 2.15 1.87 1dqbA11 GLN 61 HB3 -0.03 0.13 -0.06 -0.04 2.02 2.03 1dqbA11 GLN 61 HG2 -0.01 -0.27 -0.01 -0.04 2.40 2.07 1dqbA11 GLN 61 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 1dqbA11 GLN 61 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1dqbA11 GLN 61 HE22 -0.01 0.07 -0.02 -0.04 7.69 7.69 1dqbA11 ALA 62 H -0.01 0.17 0.11 -0.55 8.40 8.13 1dqbA11 ALA 62 HA -0.01 -0.05 0.15 -0.75 4.34 3.68 1dqbA11 ALA 62 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1dqbA11 SER 63 H -0.02 0.00 -0.27 -0.55 8.46 7.63 1dqbA11 SER 63 HA -0.06 0.32 0.73 -0.75 4.49 4.72 1dqbA11 SER 63 HB2 -0.05 0.16 -0.01 -0.04 3.95 4.02 1dqbA11 SER 63 HB3 -0.04 -0.13 0.12 -0.04 3.93 3.85 1dqbA11 CYS 64 H -0.02 0.17 -0.54 -0.55 8.50 7.56 1dqbA11 CYS 64 HA -0.03 0.02 -0.36 -0.75 4.58 3.45 1dqbA11 CYS 64 HB2 0.02 0.24 0.17 -0.04 2.97 3.36 1dqbA11 CYS 64 HB3 0.01 -0.19 0.22 -0.04 2.97 2.97 1dqbA11 GLU 65 H -0.09 0.09 -0.15 -0.55 8.60 7.90 1dqbA11 GLU 65 HA -0.06 0.19 0.16 -0.75 4.29 3.82 1dqbA11 GLU 65 HB2 -0.18 -0.12 0.10 -0.04 2.09 1.84 1dqbA11 GLU 65 HB3 -0.25 0.09 -0.03 -0.04 1.99 1.76 1dqbA11 GLU 65 HG2 -0.17 0.03 0.09 -0.04 2.34 2.25 1dqbA11 GLU 65 HG3 -0.10 0.06 0.08 -0.04 2.34 2.35 1dqbA11 CYS 66 H -0.03 -0.03 -1.29 -0.55 8.50 6.60 1dqbA11 CYS 66 HA -0.11 -0.02 0.09 -0.75 4.58 3.78 1dqbA11 CYS 66 HB2 0.03 0.02 -0.24 -0.04 2.97 2.74 1dqbA11 CYS 66 HB3 0.10 0.11 -0.11 -0.04 2.97 3.03 1dqbA11 PRO 67 HA 0.22 0.13 0.57 -0.51 4.44 4.85 1dqbA11 PRO 67 HB2 0.22 0.05 -0.10 -0.04 2.28 2.41 1dqbA11 PRO 67 HB3 0.19 0.03 0.11 -0.04 2.02 2.31 1dqbA11 PRO 67 HG2 0.14 0.08 0.03 -0.04 2.03 2.24 1dqbA11 PRO 67 HG3 0.27 0.02 0.06 -0.04 2.03 2.33 1dqbA11 PRO 67 HD2 0.19 0.10 0.13 -0.04 3.68 4.06 1dqbA11 PRO 67 HD3 0.47 0.08 0.05 -0.04 3.65 4.21 1dqbA11 GLU 68 H 0.22 0.11 0.07 -0.55 8.60 8.45 1dqbA11 GLU 68 HA 0.08 0.09 0.01 -0.75 4.29 3.72 1dqbA11 GLU 68 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1dqbA11 GLU 68 HB3 0.08 0.03 0.13 -0.04 1.99 2.19 1dqbA11 GLU 68 HG2 0.30 -0.05 0.11 -0.04 2.34 2.66 1dqbA11 GLU 68 HG3 -0.05 -0.01 0.17 -0.04 2.34 2.41 1dqbA11 GLY 69 H 0.06 0.18 -0.13 -0.55 8.43 7.99 1dqbA11 GLY 69 HA2 0.03 -0.07 0.37 -0.51 4.01 3.83 1dqbA11 GLY 69 HA3 -0.00 0.04 0.65 -0.51 4.01 4.19 1dqbA11 TYR 70 H 0.25 0.30 -0.63 -0.55 8.29 7.66 1dqbA11 TYR 70 HA 0.03 0.25 0.04 -0.75 4.56 4.13 1dqbA11 TYR 70 HB2 0.05 -0.11 -0.15 -0.04 3.06 2.81 1dqbA11 TYR 70 HB3 0.05 0.35 -0.16 -0.04 2.98 3.18 1dqbA11 TYR 70 HD2 0.04 0.06 -0.05 -0.04 7.15 7.15 1dqbA11 TYR 70 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 1dqbA11 ILE 71 H -0.24 0.02 -0.01 -0.55 8.25 7.47 1dqbA11 ILE 71 HA 0.05 0.41 0.72 -0.75 4.18 4.61 1dqbA11 ILE 71 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 1dqbA11 ILE 71 HG12 0.01 0.12 0.12 -0.04 1.49 1.70 1dqbA11 ILE 71 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.16 1dqbA11 ILE 71 HG23 0.20 -0.03 -0.16 -0.04 0.93 0.90 1dqbA11 ILE 71 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1dqbA11 LEU 72 H 0.09 -0.01 -0.01 -0.55 8.37 7.90 1dqbA11 LEU 72 HA 0.08 0.11 0.20 -0.75 4.35 3.98 1dqbA11 LEU 72 HB2 0.16 0.20 -0.09 -0.04 1.64 1.87 1dqbA11 LEU 72 HB3 0.16 0.16 -0.53 -0.04 1.64 1.39 1dqbA11 LEU 72 HG 0.21 0.04 -0.03 -0.04 1.64 1.81 1dqbA11 LEU 72 HD13 0.13 0.02 -0.07 -0.04 0.93 0.96 1dqbA11 LEU 72 HD23 0.15 -0.00 -0.14 -0.04 0.89 0.86 1dqbA11 ASP 73 H 0.09 -0.01 -0.04 -0.55 8.40 7.89 1dqbA11 ASP 73 HA 0.04 -0.09 0.48 -0.75 4.63 4.31 1dqbA11 ASP 73 HB2 0.03 0.04 -0.68 -0.04 2.71 2.07 1dqbA11 ASP 73 HB3 0.02 -0.05 -0.18 -0.04 2.70 2.45 1dqbA11 ASP 74 H 0.03 0.04 0.12 -0.55 8.40 8.04 1dqbA11 ASP 74 HA 0.03 -0.14 0.35 -0.75 4.63 4.12 1dqbA11 ASP 74 HB2 0.02 0.07 -0.23 -0.04 2.71 2.53 1dqbA11 ASP 74 HB3 0.02 0.10 -0.49 -0.04 2.70 2.29 1dqbA11 GLY 75 H 0.10 -0.12 -0.06 -0.55 8.43 7.81 1dqbA11 GLY 75 HA2 0.06 0.04 0.10 -0.51 4.01 3.70 1dqbA11 GLY 75 HA3 0.07 0.27 -0.44 -0.51 4.01 3.40 1dqbA11 PHE 76 H 0.13 -0.20 0.20 -0.55 8.34 7.92 1dqbA11 PHE 76 HA -0.00 0.18 0.69 -0.75 4.62 4.73 1dqbA11 PHE 76 HB2 0.00 0.19 -0.41 -0.04 3.15 2.89 1dqbA11 PHE 76 HB3 0.01 0.02 -0.15 -0.04 3.06 2.90 1dqbA11 PHE 76 HD2 0.01 0.04 0.00 -0.04 7.28 7.28 1dqbA11 PHE 76 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1dqbA11 PHE 76 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1dqbA11 ILE 77 H -0.04 -0.02 0.11 -0.55 8.25 7.74 1dqbA11 ILE 77 HA 0.06 0.00 -0.10 -0.75 4.18 3.40 1dqbA11 ILE 77 HB -0.07 0.03 0.10 -0.04 1.89 1.90 1dqbA11 ILE 77 HG12 0.01 -0.01 0.21 -0.04 1.49 1.65 1dqbA11 ILE 77 HG13 -0.03 -0.07 0.23 -0.04 1.21 1.30 1dqbA11 ILE 77 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1dqbA11 ILE 77 HD13 -0.05 0.09 -0.12 -0.04 0.88 0.75 1dqbA11 CYS 78 H -0.13 -0.11 0.30 -0.55 8.50 8.01 1dqbA11 CYS 78 HA -0.14 0.25 0.61 -0.75 4.58 4.55 1dqbA11 CYS 78 HB2 -0.13 -0.01 0.05 -0.04 2.97 2.84 1dqbA11 CYS 78 HB3 0.01 -0.08 0.03 -0.04 2.97 2.89 1dqbA11 THR 79 H -0.15 0.25 0.13 -0.55 8.28 7.97 1dqbA11 THR 79 HA -0.16 -0.28 0.04 -0.75 4.39 3.24 1dqbA11 THR 79 HB -0.16 -0.07 -0.35 -0.04 4.32 3.69 1dqbA11 THR 79 HG23 -0.47 0.00 -0.52 -0.04 1.22 0.19 1dqbA11 ASP 80 H -0.09 -0.09 0.12 -0.55 8.40 7.80 1dqbA11 ASP 80 HA -0.08 0.24 -0.21 -0.75 4.63 3.83 1dqbA11 ASP 80 HB2 -0.07 -0.37 0.29 -0.04 2.71 2.53 1dqbA11 ASP 80 HB3 -0.04 -0.01 0.19 -0.04 2.70 2.80 1dqbA11 ILE 81 H -0.05 -0.10 0.09 -0.55 8.25 7.64 1dqbA11 ILE 81 HA -0.01 0.08 0.20 -0.75 4.18 3.69 1dqbA11 ILE 81 HB -0.00 -0.00 0.20 -0.04 1.89 2.04 1dqbA11 ILE 81 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.50 1dqbA11 ILE 81 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 1dqbA11 ILE 81 HG23 0.01 0.06 0.11 -0.04 0.93 1.07 1dqbA11 ILE 81 HD13 0.04 0.03 0.03 -0.04 0.88 0.94 1dqbA11 ASP 82 H 0.00 0.10 0.03 -0.55 8.40 7.98 1dqbA11 ASP 82 HA 0.00 0.12 0.55 -0.75 4.63 4.54 1dqbA11 ASP 82 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1dqbA11 ASP 82 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1dqbA11 GLU 83 H 0.01 0.12 -0.36 -0.55 8.60 7.82 1dqbA11 GLU 83 HA 0.02 0.02 -0.21 -0.75 4.29 3.37 1dqbA11 GLU 83 HB2 0.02 0.00 0.01 -0.04 2.09 2.09 1dqbA11 GLU 83 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1dqbA11 GLU 83 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 1dqbA11 GLU 83 HG3 0.05 0.01 0.01 -0.04 2.34 2.37