============================================================================= 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 5.938 3.293 21.270 -99.200 -91.000 PHE 9 1.000 -0.596 1.861 18.922 -99.200 -91.000 TYR 15 0.840 1.331 3.511 6.454 -99.200 -91.000 TYR 25 0.840 -6.390 -6.557 13.455 -99.200 -91.000 PHE 33 1.000 3.199 2.550 -1.866 -99.200 -91.000 HIS 38 0.900 4.563 -11.935 -0.511 -99.200 -91.000 HIS 41 0.900 1.904 -8.372 5.820 -99.200 -91.000 PHE 46 1.000 -4.060 -0.936 -7.237 -99.200 -91.000 TYR 70 0.840 13.135 4.389 -2.392 -99.200 -91.000 PHE 76 1.000 11.770 6.910 -13.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA1 HIS 1 HA -0.01 -0.05 0.21 -0.75 4.63 4.03 1dqbA1 HIS 1 HB2 -0.02 -0.03 0.07 -0.04 3.26 3.24 1dqbA1 HIS 1 HB3 -0.06 -0.14 0.09 -0.04 3.20 3.05 1dqbA1 HIS 1 HD2 -0.10 0.03 -0.09 -0.04 6.97 6.77 1dqbA1 HIS 1 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.72 1dqbA1 MET 2 H 0.05 0.01 0.11 -0.55 8.47 8.09 1dqbA1 MET 2 HA -0.06 -0.00 0.30 -0.75 4.52 4.00 1dqbA1 MET 2 HB2 -0.06 0.17 -0.79 -0.04 2.15 1.43 1dqbA1 MET 2 HB3 -0.06 -0.22 -0.02 -0.04 2.03 1.69 1dqbA1 MET 2 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1dqbA1 MET 2 HG3 -0.01 0.10 -0.10 -0.04 2.56 2.50 1dqbA1 MET 2 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1dqbA1 GLU 3 H -0.09 0.14 0.05 -0.55 8.60 8.16 1dqbA1 GLU 3 HA -0.25 0.18 0.77 -0.75 4.29 4.23 1dqbA1 GLU 3 HB2 -0.18 -0.15 0.07 -0.04 2.09 1.78 1dqbA1 GLU 3 HB3 -0.34 0.29 0.02 -0.04 1.99 1.92 1dqbA1 GLU 3 HG2 -0.12 -0.16 -0.29 -0.04 2.34 1.72 1dqbA1 GLU 3 HG3 -0.09 -0.02 0.06 -0.04 2.34 2.26 1dqbA1 PRO 4 HA -0.02 0.12 0.62 -0.51 4.44 4.65 1dqbA1 PRO 4 HB2 0.02 0.15 -0.01 -0.04 2.28 2.40 1dqbA1 PRO 4 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1dqbA1 PRO 4 HG2 0.12 -0.04 -0.02 -0.04 2.03 2.05 1dqbA1 PRO 4 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1dqbA1 PRO 4 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1dqbA1 PRO 4 HD3 0.01 0.12 0.01 -0.04 3.65 3.75 1dqbA1 VAL 5 H -0.08 0.05 -0.70 -0.55 8.24 6.96 1dqbA1 VAL 5 HA -0.12 0.05 0.07 -0.75 4.13 3.37 1dqbA1 VAL 5 HB -0.05 0.02 0.14 -0.04 2.12 2.19 1dqbA1 VAL 5 HG13 -0.09 0.10 -0.08 -0.04 0.97 0.87 1dqbA1 VAL 5 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.80 1dqbA1 ASP 6 H -0.05 0.45 -0.93 -0.55 8.40 7.31 1dqbA1 ASP 6 HA 0.05 0.05 -0.38 -0.75 4.63 3.60 1dqbA1 ASP 6 HB2 -0.00 -0.29 -0.33 -0.04 2.71 2.05 1dqbA1 ASP 6 HB3 -0.06 -0.08 0.13 -0.04 2.70 2.65 1dqbA1 PRO 7 HA -0.00 0.26 0.10 -0.51 4.44 4.29 1dqbA1 PRO 7 HB2 -0.33 -0.16 0.11 -0.04 2.28 1.86 1dqbA1 PRO 7 HB3 0.26 0.07 0.08 -0.04 2.02 2.40 1dqbA1 PRO 7 HG2 0.03 -0.09 0.09 -0.04 2.03 2.02 1dqbA1 PRO 7 HG3 0.09 0.08 0.10 -0.04 2.03 2.26 1dqbA1 PRO 7 HD2 -0.01 0.01 -0.10 -0.04 3.68 3.53 1dqbA1 PRO 7 HD3 0.02 0.22 -0.08 -0.04 3.65 3.77 1dqbA1 CYS 8 H -0.28 0.07 0.13 -0.55 8.50 7.86 1dqbA1 CYS 8 HA -0.75 0.30 0.31 -0.75 4.58 3.68 1dqbA1 CYS 8 HB2 -0.59 -0.03 0.17 -0.04 2.97 2.48 1dqbA1 CYS 8 HB3 -0.17 -0.12 0.29 -0.04 2.97 2.92 1dqbA1 PHE 9 H 0.02 0.12 0.17 -0.55 8.34 8.10 1dqbA1 PHE 9 HA -0.10 0.06 0.33 -0.75 4.62 4.16 1dqbA1 PHE 9 HB2 -0.10 -0.04 0.14 -0.04 3.15 3.11 1dqbA1 PHE 9 HB3 -0.11 -0.01 -0.03 -0.04 3.06 2.88 1dqbA1 PHE 9 HD2 -0.08 -0.06 0.03 -0.04 7.28 7.13 1dqbA1 PHE 9 HE2 -0.09 0.02 0.01 -0.04 7.38 7.27 1dqbA1 PHE 9 HZ -0.20 0.03 0.01 -0.04 7.32 7.12 1dqbA1 ARG 10 H -0.04 -0.32 -0.89 -0.55 8.46 6.66 1dqbA1 ARG 10 HA -0.15 0.10 0.30 -0.75 4.34 3.82 1dqbA1 ARG 10 HB2 -0.19 0.08 -0.42 -0.04 1.90 1.33 1dqbA1 ARG 10 HB3 -0.12 0.04 -0.03 -0.04 1.80 1.66 1dqbA1 ARG 10 HG2 -0.39 0.24 0.39 -0.04 1.67 1.87 1dqbA1 ARG 10 HG3 -0.21 -0.09 0.10 -0.04 1.67 1.43 1dqbA1 ARG 10 HD2 -0.13 -0.04 0.09 -0.04 3.22 3.10 1dqbA1 ARG 10 HD3 -0.13 -0.03 0.05 -0.04 3.22 3.07 1dqbA1 ALA 11 H -0.05 -0.23 -0.03 -0.55 8.40 7.55 1dqbA1 ALA 11 HA -0.07 0.18 -0.06 -0.75 4.34 3.63 1dqbA1 ALA 11 HB3 0.04 -0.04 0.09 -0.04 1.41 1.45 1dqbA1 ASN 12 H 0.02 0.06 0.03 -0.55 8.53 8.08 1dqbA1 ASN 12 HA -0.02 0.19 -0.17 -0.75 4.76 4.01 1dqbA1 ASN 12 HB2 -0.06 0.19 0.25 -0.04 2.88 3.22 1dqbA1 ASN 12 HB3 -0.12 -0.09 0.18 -0.04 2.79 2.72 1dqbA1 ASN 12 HD21 -0.01 0.18 -0.35 -0.04 7.03 6.81 1dqbA1 ASN 12 HD22 -0.01 -0.08 -0.10 -0.04 7.74 7.51 1dqbA1 CYS 13 H 0.07 -0.04 0.12 -0.55 8.50 8.10 1dqbA1 CYS 13 HA 0.19 -0.03 0.46 -0.75 4.58 4.45 1dqbA1 CYS 13 HB2 0.05 -0.05 0.03 -0.04 2.97 2.96 1dqbA1 CYS 13 HB3 0.13 0.09 -0.50 -0.04 2.97 2.65 1dqbA1 GLU 14 H 0.36 0.04 0.14 -0.55 8.60 8.59 1dqbA1 GLU 14 HA 0.12 0.11 0.53 -0.75 4.29 4.30 1dqbA1 GLU 14 HB2 0.28 0.02 0.12 -0.04 2.09 2.47 1dqbA1 GLU 14 HB3 0.17 -0.27 0.11 -0.04 1.99 1.97 1dqbA1 GLU 14 HG2 0.10 0.07 0.01 -0.04 2.34 2.49 1dqbA1 GLU 14 HG3 0.10 0.00 0.01 -0.04 2.34 2.42 1dqbA1 TYR 15 H 0.24 -0.02 -0.04 -0.55 8.29 7.93 1dqbA1 TYR 15 HA 0.03 0.17 0.51 -0.75 4.56 4.51 1dqbA1 TYR 15 HB2 0.03 -0.04 0.13 -0.04 3.06 3.14 1dqbA1 TYR 15 HB3 0.06 0.40 0.08 -0.04 2.98 3.47 1dqbA1 TYR 15 HD2 -0.01 0.00 -0.11 -0.04 7.15 7.00 1dqbA1 TYR 15 HE2 -0.03 0.06 -0.08 -0.04 6.85 6.76 1dqbA1 GLN 16 H 0.59 0.10 -0.16 -0.55 8.47 8.45 1dqbA1 GLN 16 HA 0.00 0.33 0.60 -0.75 4.36 4.54 1dqbA1 GLN 16 HB2 -0.61 0.03 -0.20 -0.04 2.15 1.32 1dqbA1 GLN 16 HB3 0.13 0.15 0.01 -0.04 2.02 2.27 1dqbA1 GLN 16 HG2 -0.00 -0.09 0.08 -0.04 2.40 2.35 1dqbA1 GLN 16 HG3 -0.05 0.12 -0.05 -0.04 2.39 2.37 1dqbA1 GLN 16 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1dqbA1 GLN 16 HE22 -0.09 0.02 -0.05 -0.04 7.69 7.53 1dqbA1 CYS 17 H 0.06 0.17 0.11 -0.55 8.50 8.29 1dqbA1 CYS 17 HA 0.14 0.11 0.94 -0.75 4.58 5.01 1dqbA1 CYS 17 HB2 0.03 0.01 0.04 -0.04 2.97 3.00 1dqbA1 CYS 17 HB3 0.03 0.05 0.08 -0.04 2.97 3.08 1dqbA1 GLN 18 H 0.12 -0.10 0.15 -0.55 8.47 8.10 1dqbA1 GLN 18 HA 0.07 0.28 0.72 -0.75 4.36 4.66 1dqbA1 GLN 18 HB2 0.10 -0.41 -0.10 -0.04 2.15 1.70 1dqbA1 GLN 18 HB3 0.06 0.12 -0.74 -0.04 2.02 1.42 1dqbA1 GLN 18 HG2 0.07 0.03 -0.11 -0.04 2.40 2.34 1dqbA1 GLN 18 HG3 0.05 0.10 -0.17 -0.04 2.39 2.34 1dqbA1 GLN 18 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 1dqbA1 GLN 18 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1dqbA1 PRO 19 HA 0.11 -0.22 0.45 -0.51 4.44 4.26 1dqbA1 PRO 19 HB2 0.03 0.13 0.06 -0.04 2.28 2.46 1dqbA1 PRO 19 HB3 -0.04 -0.04 0.17 -0.04 2.02 2.07 1dqbA1 PRO 19 HG2 -0.04 0.15 0.14 -0.04 2.03 2.25 1dqbA1 PRO 19 HG3 -0.05 -0.19 0.16 -0.04 2.03 1.91 1dqbA1 PRO 19 HD2 -0.02 0.28 0.27 -0.04 3.68 4.17 1dqbA1 PRO 19 HD3 -0.01 0.09 -0.31 -0.04 3.65 3.37 1dqbA1 LEU 20 H 0.16 0.05 0.02 -0.55 8.37 8.06 1dqbA1 LEU 20 HA 0.20 -0.06 0.41 -0.75 4.35 4.14 1dqbA1 LEU 20 HB2 0.12 0.05 -0.25 -0.04 1.64 1.52 1dqbA1 LEU 20 HB3 0.07 0.32 0.36 -0.04 1.64 2.35 1dqbA1 LEU 20 HG 0.06 -0.23 -0.08 -0.04 1.64 1.35 1dqbA1 LEU 20 HD13 0.08 0.01 0.08 -0.04 0.93 1.05 1dqbA1 LEU 20 HD23 0.04 0.05 0.07 -0.04 0.89 1.01 1dqbA1 ASN 21 H 0.06 0.36 0.27 -0.55 8.53 8.67 1dqbA1 ASN 21 HA 0.04 0.01 0.18 -0.75 4.76 4.23 1dqbA1 ASN 21 HB2 0.03 0.05 0.15 -0.04 2.88 3.06 1dqbA1 ASN 21 HB3 0.02 0.08 0.03 -0.04 2.79 2.89 1dqbA1 ASN 21 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1dqbA1 ASN 21 HD22 0.02 0.00 0.01 -0.04 7.74 7.72 1dqbA1 GLN 22 H 0.02 0.12 -0.10 -0.55 8.47 7.97 1dqbA1 GLN 22 HA 0.01 0.10 0.04 -0.75 4.36 3.75 1dqbA1 GLN 22 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 1dqbA1 GLN 22 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1dqbA1 GLN 22 HG2 0.01 -0.11 -0.41 -0.04 2.40 1.85 1dqbA1 GLN 22 HG3 0.01 0.26 -0.18 -0.04 2.39 2.44 1dqbA1 GLN 22 HE21 0.01 0.05 0.10 -0.04 6.97 7.09 1dqbA1 GLN 22 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1dqbA1 THR 23 H 0.03 0.34 -0.36 -0.55 8.28 7.74 1dqbA1 THR 23 HA 0.00 0.11 -0.44 -0.75 4.39 3.31 1dqbA1 THR 23 HB 0.00 0.02 -0.49 -0.04 4.32 3.80 1dqbA1 THR 23 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.14 1dqbA1 SER 24 H 0.02 0.07 -0.33 -0.55 8.46 7.68 1dqbA1 SER 24 HA 0.06 -0.32 0.37 -0.75 4.49 3.84 1dqbA1 SER 24 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 1dqbA1 SER 24 HB3 0.01 -0.08 0.20 -0.04 3.93 4.03 1dqbA1 TYR 25 H 0.07 0.02 0.09 -0.55 8.29 7.93 1dqbA1 TYR 25 HA 0.03 -0.07 0.11 -0.75 4.56 3.87 1dqbA1 TYR 25 HB2 0.04 -0.20 0.18 -0.04 3.06 3.03 1dqbA1 TYR 25 HB3 0.03 -0.03 0.18 -0.04 2.98 3.12 1dqbA1 TYR 25 HD2 0.03 0.03 -0.16 -0.04 7.15 7.00 1dqbA1 TYR 25 HE2 0.01 0.05 -0.09 -0.04 6.85 6.78 1dqbA1 LEU 26 H 0.24 -0.28 0.05 -0.55 8.37 7.83 1dqbA1 LEU 26 HA 0.04 0.37 -0.05 -0.75 4.35 3.96 1dqbA1 LEU 26 HB2 0.07 0.13 -0.00 -0.04 1.64 1.80 1dqbA1 LEU 26 HB3 0.07 -0.02 -0.16 -0.04 1.64 1.50 1dqbA1 LEU 26 HG 0.12 -0.06 -0.13 -0.04 1.64 1.54 1dqbA1 LEU 26 HD13 0.07 0.06 -0.13 -0.04 0.93 0.89 1dqbA1 LEU 26 HD23 0.14 -0.01 0.04 -0.04 0.89 1.02 1dqbA1 CYS 27 H 0.12 0.25 0.09 -0.55 8.50 8.41 1dqbA1 CYS 27 HA 0.17 -0.24 -0.09 -0.75 4.58 3.67 1dqbA1 CYS 27 HB2 0.22 0.07 0.36 -0.04 2.97 3.58 1dqbA1 CYS 27 HB3 0.20 0.17 0.07 -0.04 2.97 3.36 1dqbA1 VAL 28 H 0.17 0.22 0.08 -0.55 8.24 8.16 1dqbA1 VAL 28 HA 0.10 0.14 0.66 -0.75 4.13 4.29 1dqbA1 VAL 28 HB 0.13 0.09 0.00 -0.04 2.12 2.30 1dqbA1 VAL 28 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1dqbA1 VAL 28 HG23 0.23 -0.09 -0.45 -0.04 0.95 0.60 1dqbA1 CYS 29 H 0.07 0.41 0.11 -0.55 8.50 8.54 1dqbA1 CYS 29 HA -0.23 0.00 -0.35 -0.75 4.58 3.25 1dqbA1 CYS 29 HB2 0.13 0.24 -0.01 -0.04 2.97 3.29 1dqbA1 CYS 29 HB3 -0.10 -0.10 0.21 -0.04 2.97 2.94 1dqbA1 ALA 30 H -0.74 0.13 0.09 -0.55 8.40 7.33 1dqbA1 ALA 30 HA -0.37 0.10 0.48 -0.75 4.34 3.79 1dqbA1 ALA 30 HB3 -0.50 0.05 0.17 -0.04 1.41 1.09 1dqbA1 GLU 31 H -0.09 0.19 0.26 -0.55 8.60 8.42 1dqbA1 GLU 31 HA -0.02 0.26 -0.19 -0.75 4.29 3.58 1dqbA1 GLU 31 HB2 -0.04 -0.01 0.24 -0.04 2.09 2.24 1dqbA1 GLU 31 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1dqbA1 GLU 31 HG2 -0.00 -0.00 0.15 -0.04 2.34 2.44 1dqbA1 GLU 31 HG3 0.00 0.03 0.14 -0.04 2.34 2.47 1dqbA1 GLY 32 H 0.06 0.38 1.22 -0.55 8.43 9.54 1dqbA1 GLY 32 HA2 -0.09 0.18 0.44 -0.51 4.01 4.03 1dqbA1 GLY 32 HA3 -0.01 0.01 0.51 -0.51 4.01 4.01 1dqbA1 PHE 33 H 0.21 0.11 -0.49 -0.55 8.34 7.62 1dqbA1 PHE 33 HA 0.05 -0.13 0.67 -0.75 4.62 4.46 1dqbA1 PHE 33 HB2 -0.12 0.05 0.15 -0.04 3.15 3.19 1dqbA1 PHE 33 HB3 -0.05 -0.06 0.07 -0.04 3.06 2.98 1dqbA1 PHE 33 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.10 1dqbA1 PHE 33 HE2 -0.02 0.02 0.02 -0.04 7.38 7.36 1dqbA1 PHE 33 HZ -0.00 -0.18 0.17 -0.04 7.32 7.26 1dqbA1 ALA 34 H 0.03 -0.09 -0.11 -0.55 8.40 7.69 1dqbA1 ALA 34 HA 0.09 0.37 0.77 -0.75 4.34 4.81 1dqbA1 ALA 34 HB3 0.16 0.01 -0.42 -0.04 1.41 1.12 1dqbA1 PRO 35 HA 0.01 0.15 -0.04 -0.51 4.44 4.05 1dqbA1 PRO 35 HB2 0.03 0.02 0.21 -0.04 2.28 2.49 1dqbA1 PRO 35 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1dqbA1 PRO 35 HG2 0.06 -0.02 0.06 -0.04 2.03 2.09 1dqbA1 PRO 35 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 1dqbA1 PRO 35 HD2 0.13 0.03 -0.07 -0.04 3.68 3.73 1dqbA1 PRO 35 HD3 0.08 0.15 0.19 -0.04 3.65 4.03 1dqbA1 ILE 36 H -0.02 -0.02 -0.52 -0.55 8.25 7.14 1dqbA1 ILE 36 HA -0.08 0.11 0.49 -0.75 4.18 3.95 1dqbA1 ILE 36 HB -0.05 0.09 -0.11 -0.04 1.89 1.79 1dqbA1 ILE 36 HG12 -0.06 0.06 0.04 -0.04 1.49 1.49 1dqbA1 ILE 36 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.12 1dqbA1 ILE 36 HG23 0.02 -0.08 -0.56 -0.04 0.93 0.27 1dqbA1 ILE 36 HD13 0.06 -0.03 -0.60 -0.04 0.88 0.27 1dqbA1 PRO 37 HA -0.03 0.07 0.45 -0.51 4.44 4.42 1dqbA1 PRO 37 HB2 -0.17 0.00 0.15 -0.04 2.28 2.22 1dqbA1 PRO 37 HB3 -0.11 0.01 0.16 -0.04 2.02 2.04 1dqbA1 PRO 37 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 1dqbA1 PRO 37 HG3 -0.08 0.02 0.12 -0.04 2.03 2.04 1dqbA1 PRO 37 HD2 -0.09 0.12 0.23 -0.04 3.68 3.90 1dqbA1 PRO 37 HD3 -0.09 0.14 0.07 -0.04 3.65 3.74 1dqbA1 HIS 38 H 0.15 0.42 -0.86 -0.55 8.41 7.58 1dqbA1 HIS 38 HA -0.02 0.05 0.00 -0.75 4.63 3.91 1dqbA1 HIS 38 HB2 0.00 0.00 0.02 -0.04 3.26 3.25 1dqbA1 HIS 38 HB3 -0.01 0.06 -0.31 -0.04 3.20 2.89 1dqbA1 HIS 38 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 1dqbA1 HIS 38 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.65 1dqbA1 GLU 39 H -0.42 0.13 0.12 -0.55 8.60 7.88 1dqbA1 GLU 39 HA -0.03 0.10 0.00 -0.75 4.29 3.61 1dqbA1 GLU 39 HB2 -0.32 -0.09 0.11 -0.04 2.09 1.74 1dqbA1 GLU 39 HB3 0.18 0.09 -0.05 -0.04 1.99 2.17 1dqbA1 GLU 39 HG2 -0.70 -0.02 0.12 -0.04 2.34 1.69 1dqbA1 GLU 39 HG3 -0.54 0.02 0.06 -0.04 2.34 1.83 1dqbA1 PRO 40 HA 0.05 0.14 0.64 -0.51 4.44 4.76 1dqbA1 PRO 40 HB2 0.05 0.03 0.22 -0.04 2.28 2.54 1dqbA1 PRO 40 HB3 0.04 0.04 0.14 -0.04 2.02 2.20 1dqbA1 PRO 40 HG2 0.03 0.02 0.05 -0.04 2.03 2.10 1dqbA1 PRO 40 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1dqbA1 PRO 40 HD2 0.04 0.04 0.07 -0.04 3.68 3.80 1dqbA1 PRO 40 HD3 0.03 0.16 -0.11 -0.04 3.65 3.69 1dqbA1 HIS 41 H -0.02 0.29 -0.60 -0.55 8.41 7.53 1dqbA1 HIS 41 HA 0.05 0.06 -0.47 -0.75 4.63 3.52 1dqbA1 HIS 41 HB2 0.07 -0.13 0.12 -0.04 3.26 3.28 1dqbA1 HIS 41 HB3 0.05 0.12 0.25 -0.04 3.20 3.58 1dqbA1 HIS 41 HD2 0.04 -0.30 0.09 -0.04 6.97 6.76 1dqbA1 HIS 41 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.55 1dqbA1 ARG 42 H -0.17 0.57 0.33 -0.55 8.46 8.64 1dqbA1 ARG 42 HA -0.21 -0.06 -0.36 -0.75 4.34 2.96 1dqbA1 ARG 42 HB2 -0.16 0.08 -0.08 -0.04 1.90 1.70 1dqbA1 ARG 42 HB3 -0.09 0.27 -0.11 -0.04 1.80 1.83 1dqbA1 ARG 42 HG2 -0.25 0.03 0.02 -0.04 1.67 1.43 1dqbA1 ARG 42 HG3 -1.27 -0.10 0.01 -0.04 1.67 0.28 1dqbA1 ARG 42 HD2 -0.46 -0.06 0.02 -0.04 3.22 2.68 1dqbA1 ARG 42 HD3 -0.09 -0.03 -0.14 -0.04 3.22 2.92 1dqbA1 CYS 43 H 0.05 0.09 -0.01 -0.55 8.50 8.09 1dqbA1 CYS 43 HA 0.05 0.04 0.08 -0.75 4.58 4.00 1dqbA1 CYS 43 HB2 0.33 -0.06 -0.00 -0.04 2.97 3.20 1dqbA1 CYS 43 HB3 0.21 0.06 -0.46 -0.04 2.97 2.74 1dqbA1 GLN 44 H -0.09 0.07 -0.37 -0.55 8.47 7.53 1dqbA1 GLN 44 HA -0.02 -0.03 -0.08 -0.75 4.36 3.48 1dqbA1 GLN 44 HB2 -0.01 0.08 0.32 -0.04 2.15 2.50 1dqbA1 GLN 44 HB3 -0.05 -0.00 0.26 -0.04 2.02 2.18 1dqbA1 GLN 44 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1dqbA1 GLN 44 HG3 0.04 -0.08 -0.08 -0.04 2.39 2.23 1dqbA1 GLN 44 HE21 0.04 -0.08 0.01 -0.04 6.97 6.91 1dqbA1 GLN 44 HE22 0.08 -0.14 -0.10 -0.04 7.69 7.49 1dqbA1 MET 45 H -0.50 0.07 0.05 -0.55 8.47 7.54 1dqbA1 MET 45 HA -0.76 -0.13 0.35 -0.75 4.52 3.23 1dqbA1 MET 45 HB2 -0.56 0.41 0.38 -0.04 2.15 2.34 1dqbA1 MET 45 HB3 -2.70 -0.03 0.29 -0.04 2.03 -0.45 1dqbA1 MET 45 HG2 -0.30 0.12 0.12 -0.04 2.63 2.53 1dqbA1 MET 45 HG3 -0.52 -0.11 0.13 -0.04 2.56 2.02 1dqbA1 MET 45 HE3 -0.11 -0.04 -0.00 -0.04 2.10 1.90 1dqbA1 PHE 46 H -0.00 -0.09 -0.02 -0.55 8.34 7.67 1dqbA1 PHE 46 HA -0.10 0.26 0.44 -0.75 4.62 4.47 1dqbA1 PHE 46 HB2 -0.05 -0.01 -0.19 -0.04 3.15 2.86 1dqbA1 PHE 46 HB3 -0.09 0.12 -0.13 -0.04 3.06 2.92 1dqbA1 PHE 46 HD2 -0.05 0.06 -0.17 -0.04 7.28 7.08 1dqbA1 PHE 46 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.31 1dqbA1 PHE 46 HZ -0.02 0.07 -0.02 -0.04 7.32 7.31 1dqbA1 CYS 47 H -0.37 0.35 -0.21 -0.55 8.50 7.72 1dqbA1 CYS 47 HA -0.49 0.10 -0.20 -0.75 4.58 3.24 1dqbA1 CYS 47 HB2 -0.15 0.03 0.20 -0.04 2.97 3.00 1dqbA1 CYS 47 HB3 -0.20 0.10 0.14 -0.04 2.97 2.97 1dqbA1 ASN 48 H -2.34 0.13 -0.13 -0.55 8.53 5.64 1dqbA1 ASN 48 HA -0.39 0.13 0.57 -0.75 4.76 4.31 1dqbA1 ASN 48 HB2 -0.58 0.02 0.02 -0.04 2.88 2.30 1dqbA1 ASN 48 HB3 -0.27 -0.02 0.05 -0.04 2.79 2.51 1dqbA1 ASN 48 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1dqbA1 ASN 48 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 1dqbA1 GLN 49 H -0.15 0.14 0.18 -0.55 8.47 8.10 1dqbA1 GLN 49 HA -0.10 -0.12 -0.20 -0.75 4.36 3.19 1dqbA1 GLN 49 HB2 -0.06 0.06 0.06 -0.04 2.15 2.16 1dqbA1 GLN 49 HB3 -0.06 -0.33 0.15 -0.04 2.02 1.74 1dqbA1 GLN 49 HG2 -0.14 0.24 0.11 -0.04 2.40 2.57 1dqbA1 GLN 49 HG3 -0.11 0.03 0.17 -0.04 2.39 2.43 1dqbA1 GLN 49 HE21 -0.08 0.02 0.11 -0.04 6.97 6.98 1dqbA1 GLN 49 HE22 -0.05 0.00 0.07 -0.04 7.69 7.67 1dqbA1 THR 50 H -0.02 0.25 -0.16 -0.55 8.28 7.81 1dqbA1 THR 50 HA -0.03 -0.05 -0.14 -0.75 4.39 3.41 1dqbA1 THR 50 HB -0.01 0.07 0.21 -0.04 4.32 4.55 1dqbA1 THR 50 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1dqbA1 ALA 51 H -0.04 0.08 0.03 -0.55 8.40 7.93 1dqbA1 ALA 51 HA -0.05 0.14 0.27 -0.75 4.34 3.95 1dqbA1 ALA 51 HB3 -0.01 0.05 -0.15 -0.04 1.41 1.25 1dqbA1 CYS 52 H -0.06 0.20 -0.16 -0.55 8.50 7.93 1dqbA1 CYS 52 HA 0.01 0.16 0.15 -0.75 4.58 4.14 1dqbA1 CYS 52 HB2 0.01 -0.07 0.13 -0.04 2.97 3.00 1dqbA1 CYS 52 HB3 -0.04 0.14 0.07 -0.04 2.97 3.10 1dqbA1 PRO 53 HA 0.01 0.04 0.34 -0.51 4.44 4.32 1dqbA1 PRO 53 HB2 0.03 -0.05 -0.44 -0.04 2.28 1.77 1dqbA1 PRO 53 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1dqbA1 PRO 53 HG2 0.02 0.24 -0.17 -0.04 2.03 2.08 1dqbA1 PRO 53 HG3 0.01 0.09 -0.06 -0.04 2.03 2.03 1dqbA1 PRO 53 HD2 0.01 0.06 0.01 -0.04 3.68 3.73 1dqbA1 PRO 53 HD3 0.00 0.33 -0.34 -0.04 3.65 3.59 1dqbA1 ALA 54 H 0.05 -0.06 -0.12 -0.55 8.40 7.73 1dqbA1 ALA 54 HA 0.10 0.27 -0.30 -0.75 4.34 3.66 1dqbA1 ALA 54 HB3 0.12 0.00 -0.11 -0.04 1.41 1.39 1dqbA1 ASP 55 H 0.06 0.07 -0.14 -0.55 8.40 7.85 1dqbA1 ASP 55 HA 0.04 0.02 0.23 -0.75 4.63 4.16 1dqbA1 ASP 55 HB2 0.02 -0.06 0.01 -0.04 2.71 2.63 1dqbA1 ASP 55 HB3 0.03 -0.02 -0.30 -0.04 2.70 2.37 1dqbA1 CYS 56 H 0.09 -0.09 -0.38 -0.55 8.50 7.56 1dqbA1 CYS 56 HA 0.05 0.04 0.26 -0.75 4.58 4.18 1dqbA1 CYS 56 HB2 0.06 0.04 -0.01 -0.04 2.97 3.02 1dqbA1 CYS 56 HB3 0.07 -0.09 -0.26 -0.04 2.97 2.65 1dqbA1 ASP 57 H 0.04 0.09 -0.04 -0.55 8.40 7.94 1dqbA1 ASP 57 HA 0.03 0.16 -0.11 -0.75 4.63 3.96 1dqbA1 ASP 57 HB2 0.03 -0.03 -0.04 -0.04 2.71 2.63 1dqbA1 ASP 57 HB3 0.02 -0.08 -0.60 -0.04 2.70 2.00 1dqbA1 PRO 58 HA 0.01 0.20 0.35 -0.51 4.44 4.50 1dqbA1 PRO 58 HB2 0.01 -0.02 0.18 -0.04 2.28 2.40 1dqbA1 PRO 58 HB3 0.01 0.08 0.15 -0.04 2.02 2.21 1dqbA1 PRO 58 HG2 0.01 -0.03 0.14 -0.04 2.03 2.11 1dqbA1 PRO 58 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1dqbA1 PRO 58 HD2 0.02 0.04 0.14 -0.04 3.68 3.83 1dqbA1 PRO 58 HD3 0.01 0.25 -0.10 -0.04 3.65 3.78 1dqbA1 ASN 59 H 0.01 0.15 0.15 -0.55 8.53 8.30 1dqbA1 ASN 59 HA 0.01 0.16 -0.45 -0.75 4.76 3.73 1dqbA1 ASN 59 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 1dqbA1 ASN 59 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 1dqbA1 ASN 59 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1dqbA1 ASN 59 HD22 0.01 0.03 0.00 -0.04 7.74 7.73 1dqbA1 THR 60 H 0.02 0.02 0.17 -0.55 8.28 7.94 1dqbA1 THR 60 HA 0.01 0.22 -0.02 -0.75 4.39 3.85 1dqbA1 THR 60 HB 0.01 0.09 0.10 -0.04 4.32 4.48 1dqbA1 THR 60 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 1dqbA1 GLN 61 H 0.02 0.31 -0.25 -0.55 8.47 8.00 1dqbA1 GLN 61 HA 0.03 -0.04 0.06 -0.75 4.36 3.65 1dqbA1 GLN 61 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 1dqbA1 GLN 61 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1dqbA1 GLN 61 HG2 0.02 0.01 0.07 -0.04 2.40 2.46 1dqbA1 GLN 61 HG3 0.03 -0.03 0.17 -0.04 2.39 2.51 1dqbA1 GLN 61 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1dqbA1 GLN 61 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1dqbA1 ALA 62 H 0.02 0.19 -0.62 -0.55 8.40 7.45 1dqbA1 ALA 62 HA 0.02 0.16 0.65 -0.75 4.34 4.41 1dqbA1 ALA 62 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1dqbA1 SER 63 H 0.04 0.44 -0.79 -0.55 8.46 7.60 1dqbA1 SER 63 HA 0.05 0.14 0.20 -0.75 4.49 4.13 1dqbA1 SER 63 HB2 0.04 0.08 -0.14 -0.04 3.95 3.90 1dqbA1 SER 63 HB3 0.03 -0.04 -0.34 -0.04 3.93 3.54 1dqbA1 CYS 64 H 0.05 0.23 0.02 -0.55 8.50 8.26 1dqbA1 CYS 64 HA 0.06 -0.07 -0.07 -0.75 4.58 3.75 1dqbA1 CYS 64 HB2 0.15 0.01 0.23 -0.04 2.97 3.31 1dqbA1 CYS 64 HB3 0.01 0.18 0.05 -0.04 2.97 3.16 1dqbA1 GLU 65 H 0.06 0.15 0.09 -0.55 8.60 8.35 1dqbA1 GLU 65 HA 0.06 0.10 0.09 -0.75 4.29 3.78 1dqbA1 GLU 65 HB2 0.07 0.03 0.20 -0.04 2.09 2.35 1dqbA1 GLU 65 HB3 0.10 -0.01 0.32 -0.04 1.99 2.36 1dqbA1 GLU 65 HG2 0.21 -0.02 0.07 -0.04 2.34 2.56 1dqbA1 GLU 65 HG3 0.20 0.11 -0.20 -0.04 2.34 2.41 1dqbA1 CYS 66 H 0.10 0.10 0.19 -0.55 8.50 8.33 1dqbA1 CYS 66 HA 0.30 0.31 -0.19 -0.75 4.58 4.24 1dqbA1 CYS 66 HB2 0.06 -0.11 0.22 -0.04 2.97 3.09 1dqbA1 CYS 66 HB3 0.27 0.00 0.17 -0.04 2.97 3.38 1dqbA1 PRO 67 HA 0.32 -0.00 0.13 -0.51 4.44 4.37 1dqbA1 PRO 67 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 1dqbA1 PRO 67 HB3 0.01 -0.05 0.15 -0.04 2.02 2.09 1dqbA1 PRO 67 HG2 -0.03 0.27 0.14 -0.04 2.03 2.37 1dqbA1 PRO 67 HG3 -0.12 -0.09 0.10 -0.04 2.03 1.88 1dqbA1 PRO 67 HD2 0.01 0.18 -0.73 -0.04 3.68 3.10 1dqbA1 PRO 67 HD3 -0.03 -0.06 -0.20 -0.04 3.65 3.32 1dqbA1 GLU 68 H 0.15 0.15 -0.04 -0.55 8.60 8.31 1dqbA1 GLU 68 HA 0.15 0.18 -0.23 -0.75 4.29 3.63 1dqbA1 GLU 68 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 1dqbA1 GLU 68 HB3 0.09 0.04 0.07 -0.04 1.99 2.14 1dqbA1 GLU 68 HG2 0.04 -0.01 0.06 -0.04 2.34 2.40 1dqbA1 GLU 68 HG3 -0.02 0.05 0.20 -0.04 2.34 2.53 1dqbA1 GLY 69 H 0.34 -0.00 -0.57 -0.55 8.43 7.65 1dqbA1 GLY 69 HA2 -0.08 0.09 -0.30 -0.51 4.01 3.21 1dqbA1 GLY 69 HA3 0.36 0.01 0.05 -0.51 4.01 3.93 1dqbA1 TYR 70 H 0.27 -0.10 -0.68 -0.55 8.29 7.23 1dqbA1 TYR 70 HA 0.04 -0.02 0.57 -0.75 4.56 4.38 1dqbA1 TYR 70 HB2 -0.02 -0.03 0.23 -0.04 3.06 3.20 1dqbA1 TYR 70 HB3 -0.02 -0.00 0.39 -0.04 2.98 3.31 1dqbA1 TYR 70 HD2 0.00 -0.14 -0.13 -0.04 7.15 6.84 1dqbA1 TYR 70 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80 1dqbA1 ILE 71 H 0.02 0.11 -0.14 -0.55 8.25 7.69 1dqbA1 ILE 71 HA 0.34 0.07 -0.09 -0.75 4.18 3.75 1dqbA1 ILE 71 HB 0.02 -0.02 0.17 -0.04 1.89 2.01 1dqbA1 ILE 71 HG12 0.06 -0.02 -0.01 -0.04 1.49 1.48 1dqbA1 ILE 71 HG13 0.23 0.01 -0.18 -0.04 1.21 1.23 1dqbA1 ILE 71 HG23 0.07 0.06 0.01 -0.04 0.93 1.03 1dqbA1 ILE 71 HD13 -0.20 -0.00 0.21 -0.04 0.88 0.85 1dqbA1 LEU 72 H 0.12 0.10 0.19 -0.55 8.37 8.23 1dqbA1 LEU 72 HA -0.01 -0.10 0.44 -0.75 4.35 3.93 1dqbA1 LEU 72 HB2 0.01 -0.00 0.14 -0.04 1.64 1.74 1dqbA1 LEU 72 HB3 -0.07 0.08 -0.13 -0.04 1.64 1.47 1dqbA1 LEU 72 HG -0.21 -0.15 -0.14 -0.04 1.64 1.10 1dqbA1 LEU 72 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.56 1dqbA1 LEU 72 HD23 -0.60 0.05 -0.05 -0.04 0.89 0.24 1dqbA1 ASP 73 H 0.02 -0.12 0.20 -0.55 8.40 7.94 1dqbA1 ASP 73 HA 0.02 -0.14 0.01 -0.75 4.63 3.76 1dqbA1 ASP 73 HB2 -0.03 -0.03 -0.58 -0.04 2.71 2.02 1dqbA1 ASP 73 HB3 0.03 0.17 -0.34 -0.04 2.70 2.52 1dqbA1 ASP 74 H 0.03 -0.10 0.17 -0.55 8.40 7.95 1dqbA1 ASP 74 HA 0.04 0.19 0.49 -0.75 4.63 4.60 1dqbA1 ASP 74 HB2 0.02 -0.13 0.18 -0.04 2.71 2.74 1dqbA1 ASP 74 HB3 0.02 -0.15 0.24 -0.04 2.70 2.77 1dqbA1 GLY 75 H 0.05 0.11 0.07 -0.55 8.43 8.11 1dqbA1 GLY 75 HA2 0.07 0.18 0.47 -0.51 4.01 4.21 1dqbA1 GLY 75 HA3 0.08 -0.15 0.34 -0.51 4.01 3.77 1dqbA1 PHE 76 H 0.14 -0.17 -0.11 -0.55 8.34 7.65 1dqbA1 PHE 76 HA 0.01 0.14 0.24 -0.75 4.62 4.26 1dqbA1 PHE 76 HB2 0.01 0.08 -0.50 -0.04 3.15 2.70 1dqbA1 PHE 76 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 1dqbA1 PHE 76 HD2 0.01 0.08 0.12 -0.04 7.28 7.44 1dqbA1 PHE 76 HE2 0.00 0.01 0.03 -0.04 7.38 7.39 1dqbA1 PHE 76 HZ -0.01 -0.00 0.02 -0.04 7.32 7.29 1dqbA1 ILE 77 H 0.02 0.01 0.02 -0.55 8.25 7.75 1dqbA1 ILE 77 HA 0.09 -0.23 -0.12 -0.75 4.18 3.16 1dqbA1 ILE 77 HB 0.03 -0.11 0.13 -0.04 1.89 1.90 1dqbA1 ILE 77 HG12 0.00 0.02 -0.18 -0.04 1.49 1.28 1dqbA1 ILE 77 HG13 0.03 -0.30 0.06 -0.04 1.21 0.96 1dqbA1 ILE 77 HG23 -0.01 0.06 -0.03 -0.04 0.93 0.90 1dqbA1 ILE 77 HD13 -0.01 0.08 0.10 -0.04 0.88 1.02 1dqbA1 CYS 78 H 0.02 -0.14 -1.03 -0.55 8.50 6.80 1dqbA1 CYS 78 HA -0.02 0.03 0.08 -0.75 4.58 3.92 1dqbA1 CYS 78 HB2 -0.06 0.07 -0.01 -0.04 2.97 2.93 1dqbA1 CYS 78 HB3 -0.02 -0.14 -0.62 -0.04 2.97 2.15 1dqbA1 THR 79 H 0.03 0.18 -0.13 -0.55 8.28 7.80 1dqbA1 THR 79 HA 0.07 -0.00 0.33 -0.75 4.39 4.03 1dqbA1 THR 79 HB 0.05 0.15 0.32 -0.04 4.32 4.80 1dqbA1 THR 79 HG23 0.05 -0.02 -0.53 -0.04 1.22 0.68 1dqbA1 ASP 80 H 0.03 -0.19 0.21 -0.55 8.40 7.90 1dqbA1 ASP 80 HA 0.04 0.14 0.49 -0.75 4.63 4.54 1dqbA1 ASP 80 HB2 0.09 0.04 0.16 -0.04 2.71 2.96 1dqbA1 ASP 80 HB3 0.12 0.01 0.11 -0.04 2.70 2.90 1dqbA1 ILE 81 H 0.03 0.46 0.38 -0.55 8.25 8.57 1dqbA1 ILE 81 HA 0.03 0.14 0.60 -0.75 4.18 4.19 1dqbA1 ILE 81 HB 0.02 0.17 0.21 -0.04 1.89 2.25 1dqbA1 ILE 81 HG12 0.02 -0.04 0.13 -0.04 1.49 1.56 1dqbA1 ILE 81 HG13 0.01 -0.00 0.07 -0.04 1.21 1.26 1dqbA1 ILE 81 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 1dqbA1 ILE 81 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1dqbA1 ASP 82 H 0.05 0.03 -0.73 -0.55 8.40 7.20 1dqbA1 ASP 82 HA 0.02 0.10 -0.15 -0.75 4.63 3.85 1dqbA1 ASP 82 HB2 0.05 -0.09 0.11 -0.04 2.71 2.74 1dqbA1 ASP 82 HB3 0.06 -0.04 0.11 -0.04 2.70 2.79 1dqbA1 GLU 83 H 0.04 0.07 -0.08 -0.55 8.60 8.08 1dqbA1 GLU 83 HA 0.03 0.04 -0.22 -0.75 4.29 3.38 1dqbA1 GLU 83 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1dqbA1 GLU 83 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1dqbA1 GLU 83 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1dqbA1 GLU 83 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32