============================================================================= 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 5.044 -10.455 27.641 -99.200 -91.000 PHE 9 1.000 -1.051 -0.142 20.868 -99.200 -91.000 TYR 15 0.840 1.712 6.802 6.720 -99.200 -91.000 TYR 25 0.840 -5.508 -5.101 11.835 -99.200 -91.000 PHE 33 1.000 5.319 3.268 -2.402 -99.200 -91.000 HIS 38 0.900 6.998 -9.625 1.835 -99.200 -91.000 HIS 41 0.900 3.679 -5.072 7.018 -99.200 -91.000 PHE 46 1.000 -1.556 -4.771 -4.372 -99.200 -91.000 TYR 70 0.840 11.743 9.253 -5.273 -99.200 -91.000 PHE 76 1.000 11.229 3.635 -16.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA12 HIS 1 HA -0.02 -0.01 0.15 -0.75 4.63 4.00 1dqbA12 HIS 1 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.30 1dqbA12 HIS 1 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.19 1dqbA12 HIS 1 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.93 1dqbA12 HIS 1 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 1dqbA12 MET 2 H 0.08 0.25 0.14 -0.55 8.47 8.40 1dqbA12 MET 2 HA -0.02 0.11 0.54 -0.75 4.52 4.39 1dqbA12 MET 2 HB2 0.04 -0.00 0.02 -0.04 2.15 2.17 1dqbA12 MET 2 HB3 0.02 -0.05 0.13 -0.04 2.03 2.09 1dqbA12 MET 2 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.57 1dqbA12 MET 2 HG3 0.02 0.24 -0.49 -0.04 2.56 2.29 1dqbA12 MET 2 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.07 1dqbA12 GLU 3 H -0.08 0.06 0.04 -0.55 8.60 8.08 1dqbA12 GLU 3 HA -0.38 0.04 0.38 -0.75 4.29 3.58 1dqbA12 GLU 3 HB2 -0.11 0.17 -0.13 -0.04 2.09 1.98 1dqbA12 GLU 3 HB3 -0.02 -0.05 -0.15 -0.04 1.99 1.73 1dqbA12 GLU 3 HG2 -0.04 0.13 -0.45 -0.04 2.34 1.94 1dqbA12 GLU 3 HG3 -0.10 -0.07 -0.46 -0.04 2.34 1.67 1dqbA12 PRO 4 HA -0.22 0.19 0.37 -0.51 4.44 4.26 1dqbA12 PRO 4 HB2 -0.43 -0.09 -0.04 -0.04 2.28 1.69 1dqbA12 PRO 4 HB3 -0.24 0.06 0.15 -0.04 2.02 1.96 1dqbA12 PRO 4 HG2 -0.96 0.01 0.08 -0.04 2.03 1.12 1dqbA12 PRO 4 HG3 -0.30 0.07 0.08 -0.04 2.03 1.83 1dqbA12 PRO 4 HD2 -0.97 0.06 0.22 -0.04 3.68 2.95 1dqbA12 PRO 4 HD3 -0.33 0.16 -0.09 -0.04 3.65 3.36 1dqbA12 VAL 5 H -0.14 0.13 0.07 -0.55 8.24 7.74 1dqbA12 VAL 5 HA -0.08 0.20 -0.21 -0.75 4.13 3.28 1dqbA12 VAL 5 HB -0.06 0.06 0.00 -0.04 2.12 2.08 1dqbA12 VAL 5 HG13 -0.02 0.02 0.00 -0.04 0.97 0.92 1dqbA12 VAL 5 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.74 1dqbA12 ASP 6 H -0.06 0.02 -0.18 -0.55 8.40 7.64 1dqbA12 ASP 6 HA -0.05 0.03 0.18 -0.75 4.63 4.05 1dqbA12 ASP 6 HB2 -0.03 0.06 -0.62 -0.04 2.71 2.08 1dqbA12 ASP 6 HB3 -0.09 -0.12 0.21 -0.04 2.70 2.66 1dqbA12 PRO 7 HA -0.40 0.30 -0.03 -0.51 4.44 3.80 1dqbA12 PRO 7 HB2 -1.52 0.01 0.02 -0.04 2.28 0.74 1dqbA12 PRO 7 HB3 -0.57 0.08 0.12 -0.04 2.02 1.61 1dqbA12 PRO 7 HG2 -0.18 -0.04 0.24 -0.04 2.03 2.01 1dqbA12 PRO 7 HG3 -0.10 0.11 0.15 -0.04 2.03 2.15 1dqbA12 PRO 7 HD2 -0.11 -0.04 0.16 -0.04 3.68 3.65 1dqbA12 PRO 7 HD3 -0.09 0.21 -0.25 -0.04 3.65 3.48 1dqbA12 CYS 8 H -0.27 0.12 0.21 -0.55 8.50 8.01 1dqbA12 CYS 8 HA -0.28 0.14 -0.01 -0.75 4.58 3.68 1dqbA12 CYS 8 HB2 -0.03 -0.02 0.11 -0.04 2.97 2.99 1dqbA12 CYS 8 HB3 -0.05 -0.05 0.24 -0.04 2.97 3.06 1dqbA12 PHE 9 H 0.07 0.01 -0.02 -0.55 8.34 7.85 1dqbA12 PHE 9 HA -0.04 0.03 0.28 -0.75 4.62 4.14 1dqbA12 PHE 9 HB2 -0.06 -0.12 0.02 -0.04 3.15 2.95 1dqbA12 PHE 9 HB3 -0.06 0.12 -0.01 -0.04 3.06 3.07 1dqbA12 PHE 9 HD2 -0.03 0.00 -0.17 -0.04 7.28 7.05 1dqbA12 PHE 9 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1dqbA12 PHE 9 HZ -0.02 -0.00 0.02 -0.04 7.32 7.27 1dqbA12 ARG 10 H 0.23 0.10 -0.27 -0.55 8.46 7.97 1dqbA12 ARG 10 HA 0.28 -0.01 0.22 -0.75 4.34 4.08 1dqbA12 ARG 10 HB2 0.12 0.04 0.00 -0.04 1.90 2.02 1dqbA12 ARG 10 HB3 0.12 0.06 -0.07 -0.04 1.80 1.87 1dqbA12 ARG 10 HG2 0.14 -0.04 0.08 -0.04 1.67 1.80 1dqbA12 ARG 10 HG3 0.09 -0.01 -0.02 -0.04 1.67 1.69 1dqbA12 ARG 10 HD2 0.07 0.02 -0.02 -0.04 3.22 3.24 1dqbA12 ARG 10 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.19 1dqbA12 ALA 11 H 0.01 0.28 -1.16 -0.55 8.40 6.99 1dqbA12 ALA 11 HA 0.23 0.03 -0.24 -0.75 4.34 3.62 1dqbA12 ALA 11 HB3 0.13 -0.12 -0.05 -0.04 1.41 1.33 1dqbA12 ASN 12 H -0.04 0.34 0.35 -0.55 8.53 8.63 1dqbA12 ASN 12 HA -0.06 0.07 0.13 -0.75 4.76 4.15 1dqbA12 ASN 12 HB2 -0.09 -0.01 0.18 -0.04 2.88 2.93 1dqbA12 ASN 12 HB3 -0.14 -0.08 0.08 -0.04 2.79 2.61 1dqbA12 ASN 12 HD21 -0.06 0.71 0.09 -0.04 7.03 7.73 1dqbA12 ASN 12 HD22 -0.07 -0.17 0.05 -0.04 7.74 7.51 1dqbA12 CYS 13 H 0.00 0.29 -0.42 -0.55 8.50 7.83 1dqbA12 CYS 13 HA 0.15 -0.08 0.13 -0.75 4.58 4.02 1dqbA12 CYS 13 HB2 0.04 -0.03 -0.03 -0.04 2.97 2.90 1dqbA12 CYS 13 HB3 0.12 -0.15 -0.76 -0.04 2.97 2.13 1dqbA12 GLU 14 H 0.36 0.09 -0.19 -0.55 8.60 8.31 1dqbA12 GLU 14 HA 0.06 0.11 0.50 -0.75 4.29 4.21 1dqbA12 GLU 14 HB2 0.16 0.06 0.07 -0.04 2.09 2.34 1dqbA12 GLU 14 HB3 0.16 -0.12 0.03 -0.04 1.99 2.02 1dqbA12 GLU 14 HG2 0.09 -0.14 -0.13 -0.04 2.34 2.12 1dqbA12 GLU 14 HG3 0.04 0.08 -0.18 -0.04 2.34 2.23 1dqbA12 TYR 15 H 0.21 -0.00 -0.13 -0.55 8.29 7.82 1dqbA12 TYR 15 HA 0.00 0.19 0.61 -0.75 4.56 4.61 1dqbA12 TYR 15 HB2 0.02 -0.02 0.10 -0.04 3.06 3.13 1dqbA12 TYR 15 HB3 0.04 -0.12 0.09 -0.04 2.98 2.94 1dqbA12 TYR 15 HD2 0.01 -0.08 -0.01 -0.04 7.15 7.03 1dqbA12 TYR 15 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1dqbA12 GLN 16 H 0.61 0.02 -0.04 -0.55 8.47 8.52 1dqbA12 GLN 16 HA 0.04 0.43 0.86 -0.75 4.36 4.94 1dqbA12 GLN 16 HB2 0.02 0.02 -0.06 -0.04 2.15 2.08 1dqbA12 GLN 16 HB3 0.16 0.08 0.11 -0.04 2.02 2.33 1dqbA12 GLN 16 HG2 0.01 -0.07 0.13 -0.04 2.40 2.43 1dqbA12 GLN 16 HG3 -0.06 0.16 0.01 -0.04 2.39 2.46 1dqbA12 GLN 16 HE21 -0.05 -0.00 0.01 -0.04 6.97 6.88 1dqbA12 GLN 16 HE22 -0.09 0.06 0.00 -0.04 7.69 7.62 1dqbA12 CYS 17 H 0.09 0.13 0.13 -0.55 8.50 8.31 1dqbA12 CYS 17 HA 0.15 0.42 0.50 -0.75 4.58 4.90 1dqbA12 CYS 17 HB2 0.06 -0.03 0.10 -0.04 2.97 3.05 1dqbA12 CYS 17 HB3 0.11 -0.01 -0.07 -0.04 2.97 2.97 1dqbA12 GLN 18 H 0.11 0.23 -0.12 -0.55 8.47 8.15 1dqbA12 GLN 18 HA 0.08 0.23 -0.02 -0.75 4.36 3.89 1dqbA12 GLN 18 HB2 0.07 0.08 0.09 -0.04 2.15 2.34 1dqbA12 GLN 18 HB3 0.09 -0.08 0.14 -0.04 2.02 2.12 1dqbA12 GLN 18 HG2 0.06 0.14 -0.08 -0.04 2.40 2.48 1dqbA12 GLN 18 HG3 0.06 -0.05 -0.09 -0.04 2.39 2.27 1dqbA12 GLN 18 HE21 0.06 0.08 0.14 -0.04 6.97 7.21 1dqbA12 GLN 18 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 1dqbA12 PRO 19 HA 0.07 0.10 0.39 -0.51 4.44 4.48 1dqbA12 PRO 19 HB2 0.02 0.05 0.14 -0.04 2.28 2.45 1dqbA12 PRO 19 HB3 -0.05 -0.06 0.25 -0.04 2.02 2.11 1dqbA12 PRO 19 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 1dqbA12 PRO 19 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1dqbA12 PRO 19 HD2 0.06 0.17 -0.05 -0.04 3.68 3.82 1dqbA12 PRO 19 HD3 0.07 0.11 -0.35 -0.04 3.65 3.44 1dqbA12 LEU 20 H 0.13 0.28 -1.14 -0.55 8.37 7.09 1dqbA12 LEU 20 HA 0.20 -0.03 0.26 -0.75 4.35 4.03 1dqbA12 LEU 20 HB2 0.11 0.12 0.15 -0.04 1.64 1.98 1dqbA12 LEU 20 HB3 0.07 0.06 0.61 -0.04 1.64 2.34 1dqbA12 LEU 20 HG 0.07 -0.22 -0.24 -0.04 1.64 1.22 1dqbA12 LEU 20 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 1dqbA12 LEU 20 HD23 0.04 0.00 0.04 -0.04 0.89 0.94 1dqbA12 ASN 21 H 0.07 0.19 0.04 -0.55 8.53 8.28 1dqbA12 ASN 21 HA 0.04 0.08 0.19 -0.75 4.76 4.31 1dqbA12 ASN 21 HB2 0.04 -0.03 0.07 -0.04 2.88 2.92 1dqbA12 ASN 21 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 1dqbA12 ASN 21 HD21 0.03 0.00 -0.00 -0.04 7.03 7.01 1dqbA12 ASN 21 HD22 0.03 0.00 -0.00 -0.04 7.74 7.72 1dqbA12 GLN 22 H 0.03 0.17 0.06 -0.55 8.47 8.17 1dqbA12 GLN 22 HA 0.04 -0.06 -0.09 -0.75 4.36 3.49 1dqbA12 GLN 22 HB2 0.03 0.07 0.09 -0.04 2.15 2.29 1dqbA12 GLN 22 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 1dqbA12 GLN 22 HG2 0.02 -0.01 0.09 -0.04 2.40 2.46 1dqbA12 GLN 22 HG3 0.02 0.07 0.07 -0.04 2.39 2.51 1dqbA12 GLN 22 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1dqbA12 GLN 22 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1dqbA12 THR 23 H 0.04 0.69 -0.97 -0.55 8.28 7.49 1dqbA12 THR 23 HA 0.02 0.11 0.90 -0.75 4.39 4.67 1dqbA12 THR 23 HB 0.02 -0.02 -0.14 -0.04 4.32 4.15 1dqbA12 THR 23 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1dqbA12 SER 24 H 0.05 0.08 -0.37 -0.55 8.46 7.67 1dqbA12 SER 24 HA 0.12 -0.22 0.36 -0.75 4.49 4.00 1dqbA12 SER 24 HB2 0.09 -0.04 0.06 -0.04 3.95 4.02 1dqbA12 SER 24 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.86 1dqbA12 TYR 25 H 0.40 -0.01 0.04 -0.55 8.29 8.17 1dqbA12 TYR 25 HA 0.03 -0.00 0.16 -0.75 4.56 3.99 1dqbA12 TYR 25 HB2 0.03 0.01 -0.05 -0.04 3.06 3.01 1dqbA12 TYR 25 HB3 0.03 -0.19 -0.06 -0.04 2.98 2.72 1dqbA12 TYR 25 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 1dqbA12 TYR 25 HE2 0.02 0.04 -0.10 -0.04 6.85 6.77 1dqbA12 LEU 26 H 0.13 0.43 0.19 -0.55 8.37 8.57 1dqbA12 LEU 26 HA -0.07 0.32 0.40 -0.75 4.35 4.25 1dqbA12 LEU 26 HB2 -0.00 0.10 0.04 -0.04 1.64 1.74 1dqbA12 LEU 26 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 1dqbA12 LEU 26 HG 0.07 -0.25 -0.26 -0.04 1.64 1.15 1dqbA12 LEU 26 HD13 0.03 0.02 -0.03 -0.04 0.93 0.92 1dqbA12 LEU 26 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1dqbA12 CYS 27 H 0.03 0.31 0.19 -0.55 8.50 8.48 1dqbA12 CYS 27 HA 0.12 0.29 1.00 -0.75 4.58 5.24 1dqbA12 CYS 27 HB2 0.14 0.28 0.13 -0.04 2.97 3.48 1dqbA12 CYS 27 HB3 0.16 -0.23 -0.05 -0.04 2.97 2.81 1dqbA12 VAL 28 H 0.17 0.53 0.06 -0.55 8.24 8.45 1dqbA12 VAL 28 HA 0.05 0.05 -0.37 -0.75 4.13 3.10 1dqbA12 VAL 28 HB 0.25 -0.26 -0.07 -0.04 2.12 2.00 1dqbA12 VAL 28 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.72 1dqbA12 VAL 28 HG23 0.15 0.02 -0.72 -0.04 0.95 0.35 1dqbA12 CYS 29 H 0.09 0.12 -0.05 -0.55 8.50 8.11 1dqbA12 CYS 29 HA -0.25 -0.08 0.14 -0.75 4.58 3.64 1dqbA12 CYS 29 HB2 0.10 0.31 0.09 -0.04 2.97 3.43 1dqbA12 CYS 29 HB3 0.13 0.04 0.05 -0.04 2.97 3.16 1dqbA12 ALA 30 H 0.00 0.05 0.09 -0.55 8.40 7.99 1dqbA12 ALA 30 HA -0.19 -0.02 -0.08 -0.75 4.34 3.29 1dqbA12 ALA 30 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 1dqbA12 GLU 31 H -0.09 0.02 -0.04 -0.55 8.60 7.95 1dqbA12 GLU 31 HA 0.01 0.25 0.20 -0.75 4.29 4.00 1dqbA12 GLU 31 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1dqbA12 GLU 31 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1dqbA12 GLU 31 HG2 0.01 -0.21 0.05 -0.04 2.34 2.15 1dqbA12 GLU 31 HG3 -0.01 0.10 0.05 -0.04 2.34 2.44 1dqbA12 GLY 32 H 0.01 0.15 0.03 -0.55 8.43 8.07 1dqbA12 GLY 32 HA2 -0.05 0.02 0.19 -0.51 4.01 3.66 1dqbA12 GLY 32 HA3 -0.09 -0.04 0.43 -0.51 4.01 3.80 1dqbA12 PHE 33 H 0.12 0.21 -0.71 -0.55 8.34 7.41 1dqbA12 PHE 33 HA 0.06 -0.25 -0.73 -0.75 4.62 2.95 1dqbA12 PHE 33 HB2 0.00 0.04 -0.11 -0.04 3.15 3.04 1dqbA12 PHE 33 HB3 0.03 -0.07 -0.03 -0.04 3.06 2.95 1dqbA12 PHE 33 HD2 0.04 0.12 -0.06 -0.04 7.28 7.34 1dqbA12 PHE 33 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 1dqbA12 PHE 33 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.25 1dqbA12 ALA 34 H 0.20 -0.22 -1.07 -0.55 8.40 6.76 1dqbA12 ALA 34 HA 0.10 0.30 0.74 -0.75 4.34 4.72 1dqbA12 ALA 34 HB3 0.18 -0.02 0.06 -0.04 1.41 1.59 1dqbA12 PRO 35 HA -0.18 0.08 0.59 -0.51 4.44 4.43 1dqbA12 PRO 35 HB2 -0.44 -0.05 0.20 -0.04 2.28 1.95 1dqbA12 PRO 35 HB3 -0.20 0.04 0.09 -0.04 2.02 1.90 1dqbA12 PRO 35 HG2 -0.12 -0.06 0.13 -0.04 2.03 1.93 1dqbA12 PRO 35 HG3 -0.08 -0.04 0.08 -0.04 2.03 1.94 1dqbA12 PRO 35 HD2 -0.00 -0.09 0.26 -0.04 3.68 3.81 1dqbA12 PRO 35 HD3 -0.01 0.31 0.31 -0.04 3.65 4.23 1dqbA12 ILE 36 H -0.02 0.45 0.32 -0.55 8.25 8.45 1dqbA12 ILE 36 HA 0.10 -0.05 0.45 -0.75 4.18 3.93 1dqbA12 ILE 36 HB 0.10 0.04 0.13 -0.04 1.89 2.12 1dqbA12 ILE 36 HG12 0.03 0.00 0.05 -0.04 1.49 1.53 1dqbA12 ILE 36 HG13 0.06 -0.03 0.02 -0.04 1.21 1.22 1dqbA12 ILE 36 HG23 -0.01 0.08 -0.23 -0.04 0.93 0.72 1dqbA12 ILE 36 HD13 -0.00 0.04 -0.38 -0.04 0.88 0.49 1dqbA12 PRO 37 HA -0.04 0.13 0.36 -0.51 4.44 4.37 1dqbA12 PRO 37 HB2 -0.11 -0.07 -0.03 -0.04 2.28 2.02 1dqbA12 PRO 37 HB3 -0.05 0.02 0.13 -0.04 2.02 2.07 1dqbA12 PRO 37 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1dqbA12 PRO 37 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1dqbA12 PRO 37 HD2 0.17 0.07 0.16 -0.04 3.68 4.04 1dqbA12 PRO 37 HD3 0.18 0.13 -0.01 -0.04 3.65 3.90 1dqbA12 HIS 38 H -0.23 0.06 -0.01 -0.55 8.41 7.69 1dqbA12 HIS 38 HA -0.04 0.04 0.14 -0.75 4.63 4.02 1dqbA12 HIS 38 HB2 -0.02 0.08 0.05 -0.04 3.26 3.33 1dqbA12 HIS 38 HB3 -0.01 0.02 0.10 -0.04 3.20 3.26 1dqbA12 HIS 38 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 1dqbA12 HIS 38 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.67 1dqbA12 GLU 39 H 0.11 -0.02 0.27 -0.55 8.60 8.42 1dqbA12 GLU 39 HA -0.02 0.08 -0.10 -0.75 4.29 3.49 1dqbA12 GLU 39 HB2 -0.40 -0.12 0.13 -0.04 2.09 1.66 1dqbA12 GLU 39 HB3 0.15 0.12 -0.04 -0.04 1.99 2.17 1dqbA12 GLU 39 HG2 -0.68 -0.10 0.13 -0.04 2.34 1.66 1dqbA12 GLU 39 HG3 -0.50 -0.00 0.07 -0.04 2.34 1.87 1dqbA12 PRO 40 HA -0.06 0.18 0.69 -0.51 4.44 4.74 1dqbA12 PRO 40 HB2 -0.07 0.05 0.26 -0.04 2.28 2.48 1dqbA12 PRO 40 HB3 -0.08 0.07 0.18 -0.04 2.02 2.15 1dqbA12 PRO 40 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 1dqbA12 PRO 40 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1dqbA12 PRO 40 HD2 0.01 0.01 0.08 -0.04 3.68 3.75 1dqbA12 PRO 40 HD3 -0.01 0.20 -0.06 -0.04 3.65 3.73 1dqbA12 HIS 41 H -0.11 0.00 -0.53 -0.55 8.41 7.22 1dqbA12 HIS 41 HA -0.06 0.07 -0.43 -0.75 4.63 3.45 1dqbA12 HIS 41 HB2 0.00 -0.24 0.07 -0.04 3.26 3.05 1dqbA12 HIS 41 HB3 -0.03 0.25 0.30 -0.04 3.20 3.68 1dqbA12 HIS 41 HD2 -0.00 -0.50 0.01 -0.04 6.97 6.43 1dqbA12 HIS 41 HE1 -0.12 -0.05 -0.00 -0.04 7.75 7.54 1dqbA12 ARG 42 H -0.32 0.29 0.16 -0.55 8.46 8.04 1dqbA12 ARG 42 HA -0.49 -0.11 -0.21 -0.75 4.34 2.77 1dqbA12 ARG 42 HB2 -0.23 0.25 0.11 -0.04 1.90 1.99 1dqbA12 ARG 42 HB3 -0.13 0.06 -0.12 -0.04 1.80 1.57 1dqbA12 ARG 42 HG2 -0.29 -0.00 0.05 -0.04 1.67 1.38 1dqbA12 ARG 42 HG3 -1.55 -0.06 0.07 -0.04 1.67 0.08 1dqbA12 ARG 42 HD2 -0.36 -0.08 0.11 -0.04 3.22 2.86 1dqbA12 ARG 42 HD3 0.07 0.02 -0.03 -0.04 3.22 3.24 1dqbA12 CYS 43 H -0.03 -0.01 -0.01 -0.55 8.50 7.90 1dqbA12 CYS 43 HA 0.15 0.56 0.33 -0.75 4.58 4.87 1dqbA12 CYS 43 HB2 0.00 -0.07 -0.07 -0.04 2.97 2.79 1dqbA12 CYS 43 HB3 0.16 0.38 -0.06 -0.04 2.97 3.41 1dqbA12 GLN 44 H 0.24 0.89 0.06 -0.55 8.47 9.11 1dqbA12 GLN 44 HA 0.55 -0.08 -0.06 -0.75 4.36 4.01 1dqbA12 GLN 44 HB2 0.13 0.19 0.44 -0.04 2.15 2.88 1dqbA12 GLN 44 HB3 0.13 -0.02 0.18 -0.04 2.02 2.26 1dqbA12 GLN 44 HG2 0.18 -0.05 -0.27 -0.04 2.40 2.22 1dqbA12 GLN 44 HG3 0.17 -0.01 0.03 -0.04 2.39 2.53 1dqbA12 GLN 44 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1dqbA12 GLN 44 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.67 1dqbA12 MET 45 H 0.34 0.08 0.05 -0.55 8.47 8.39 1dqbA12 MET 45 HA -0.80 0.22 0.05 -0.75 4.52 3.24 1dqbA12 MET 45 HB2 -0.03 0.01 0.39 -0.04 2.15 2.48 1dqbA12 MET 45 HB3 -0.16 0.03 0.14 -0.04 2.03 2.00 1dqbA12 MET 45 HG2 -0.43 -0.01 0.15 -0.04 2.63 2.30 1dqbA12 MET 45 HG3 -0.13 -0.05 0.11 -0.04 2.56 2.44 1dqbA12 MET 45 HE3 -0.10 -0.07 0.03 -0.04 2.10 1.92 1dqbA12 PHE 46 H 0.07 0.14 -0.21 -0.55 8.34 7.78 1dqbA12 PHE 46 HA -0.02 0.17 -0.51 -0.75 4.62 3.51 1dqbA12 PHE 46 HB2 0.02 0.14 -0.51 -0.04 3.15 2.75 1dqbA12 PHE 46 HB3 -0.01 -0.05 0.10 -0.04 3.06 3.07 1dqbA12 PHE 46 HD2 -0.00 -0.06 -0.08 -0.04 7.28 7.09 1dqbA12 PHE 46 HE2 -0.01 -0.07 -0.03 -0.04 7.38 7.23 1dqbA12 PHE 46 HZ -0.01 -0.07 -0.04 -0.04 7.32 7.16 1dqbA12 CYS 47 H -0.16 0.13 0.06 -0.55 8.50 7.99 1dqbA12 CYS 47 HA -0.16 0.08 -0.12 -0.75 4.58 3.63 1dqbA12 CYS 47 HB2 -0.13 -0.03 0.16 -0.04 2.97 2.94 1dqbA12 CYS 47 HB3 -0.12 -0.10 0.16 -0.04 2.97 2.87 1dqbA12 ASN 48 H -0.60 -0.21 -0.22 -0.55 8.53 6.96 1dqbA12 ASN 48 HA -0.44 -0.09 0.33 -0.75 4.76 3.81 1dqbA12 ASN 48 HB2 -0.14 0.08 -0.16 -0.04 2.88 2.62 1dqbA12 ASN 48 HB3 -0.12 0.25 -0.29 -0.04 2.79 2.59 1dqbA12 ASN 48 HD21 -0.02 0.00 0.02 -0.04 7.03 6.98 1dqbA12 ASN 48 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 1dqbA12 GLN 49 H -0.10 0.04 0.11 -0.55 8.47 7.97 1dqbA12 GLN 49 HA -0.21 -0.01 0.11 -0.75 4.36 3.50 1dqbA12 GLN 49 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1dqbA12 GLN 49 HB3 -0.05 0.01 0.16 -0.04 2.02 2.10 1dqbA12 GLN 49 HG2 -0.05 0.06 0.17 -0.04 2.40 2.53 1dqbA12 GLN 49 HG3 -0.05 -0.04 -0.19 -0.04 2.39 2.07 1dqbA12 GLN 49 HE21 -0.03 0.02 0.03 -0.04 6.97 6.96 1dqbA12 GLN 49 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1dqbA12 THR 50 H -0.09 0.08 0.00 -0.55 8.28 7.72 1dqbA12 THR 50 HA -0.30 -0.06 -0.09 -0.75 4.39 3.18 1dqbA12 THR 50 HB -0.11 -0.01 -0.15 -0.04 4.32 4.01 1dqbA12 THR 50 HG23 -0.09 0.01 0.00 -0.04 1.22 1.10 1dqbA12 ALA 51 H -0.08 -0.04 0.32 -0.55 8.40 8.06 1dqbA12 ALA 51 HA -0.07 -0.18 0.18 -0.75 4.34 3.52 1dqbA12 ALA 51 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.46 1dqbA12 CYS 52 H -0.05 -0.09 0.17 -0.55 8.50 7.98 1dqbA12 CYS 52 HA -0.10 0.59 -0.32 -0.75 4.58 4.00 1dqbA12 CYS 52 HB2 -0.06 -0.08 -0.02 -0.04 2.97 2.77 1dqbA12 CYS 52 HB3 -0.04 -0.07 0.16 -0.04 2.97 2.98 1dqbA12 PRO 53 HA -0.02 -0.15 0.04 -0.51 4.44 3.80 1dqbA12 PRO 53 HB2 -0.01 0.17 0.14 -0.04 2.28 2.54 1dqbA12 PRO 53 HB3 0.01 -0.18 0.10 -0.04 2.02 1.90 1dqbA12 PRO 53 HG2 -0.02 0.18 0.05 -0.04 2.03 2.21 1dqbA12 PRO 53 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1dqbA12 PRO 53 HD2 -0.04 0.29 -0.03 -0.04 3.68 3.86 1dqbA12 PRO 53 HD3 -0.03 -0.22 0.31 -0.04 3.65 3.67 1dqbA12 ALA 54 H -0.05 0.60 0.42 -0.55 8.40 8.83 1dqbA12 ALA 54 HA -0.05 0.00 0.24 -0.75 4.34 3.78 1dqbA12 ALA 54 HB3 -0.02 0.01 -0.17 -0.04 1.41 1.19 1dqbA12 ASP 55 H -0.03 -0.01 -0.06 -0.55 8.40 7.75 1dqbA12 ASP 55 HA -0.02 0.38 0.91 -0.75 4.63 5.15 1dqbA12 ASP 55 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.69 1dqbA12 ASP 55 HB3 -0.03 0.07 0.00 -0.04 2.70 2.71 1dqbA12 CYS 56 H -0.03 -0.10 0.07 -0.55 8.50 7.89 1dqbA12 CYS 56 HA -0.02 0.09 0.25 -0.75 4.58 4.15 1dqbA12 CYS 56 HB2 -0.02 0.07 -0.68 -0.04 2.97 2.30 1dqbA12 CYS 56 HB3 -0.01 0.10 -0.14 -0.04 2.97 2.88 1dqbA12 ASP 57 H -0.02 -0.21 -0.57 -0.55 8.40 7.05 1dqbA12 ASP 57 HA -0.02 0.30 0.43 -0.75 4.63 4.58 1dqbA12 ASP 57 HB2 -0.02 -0.17 -0.65 -0.04 2.71 1.83 1dqbA12 ASP 57 HB3 -0.02 0.12 -0.38 -0.04 2.70 2.38 1dqbA12 PRO 58 HA -0.01 0.15 0.24 -0.51 4.44 4.30 1dqbA12 PRO 58 HB2 -0.02 -0.12 0.02 -0.04 2.28 2.12 1dqbA12 PRO 58 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1dqbA12 PRO 58 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 1dqbA12 PRO 58 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 1dqbA12 PRO 58 HD2 -0.02 0.18 0.11 -0.04 3.68 3.91 1dqbA12 PRO 58 HD3 -0.02 0.16 -0.21 -0.04 3.65 3.55 1dqbA12 ASN 59 H -0.02 0.04 0.10 -0.55 8.53 8.10 1dqbA12 ASN 59 HA -0.01 0.29 0.94 -0.75 4.76 5.23 1dqbA12 ASN 59 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.83 1dqbA12 ASN 59 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 1dqbA12 ASN 59 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 1dqbA12 ASN 59 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.67 1dqbA12 THR 60 H -0.02 0.01 0.13 -0.55 8.28 7.85 1dqbA12 THR 60 HA -0.02 0.38 1.06 -0.75 4.39 5.06 1dqbA12 THR 60 HB -0.02 -0.09 0.10 -0.04 4.32 4.27 1dqbA12 THR 60 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1dqbA12 GLN 61 H -0.02 0.09 0.11 -0.55 8.47 8.10 1dqbA12 GLN 61 HA -0.04 0.02 0.30 -0.75 4.36 3.88 1dqbA12 GLN 61 HB2 -0.04 -0.03 -0.21 -0.04 2.15 1.83 1dqbA12 GLN 61 HB3 -0.04 0.20 0.07 -0.04 2.02 2.21 1dqbA12 GLN 61 HG2 -0.06 -0.24 0.13 -0.04 2.40 2.19 1dqbA12 GLN 61 HG3 -0.07 0.04 0.10 -0.04 2.39 2.42 1dqbA12 GLN 61 HE21 -0.06 -0.07 -0.12 -0.04 6.97 6.68 1dqbA12 GLN 61 HE22 -0.07 0.09 0.09 -0.04 7.69 7.75 1dqbA12 ALA 62 H -0.03 -0.02 -0.08 -0.55 8.40 7.72 1dqbA12 ALA 62 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1dqbA12 ALA 62 HB3 -0.05 -0.01 0.21 -0.04 1.41 1.53 1dqbA12 SER 63 H -0.06 0.25 0.01 -0.55 8.46 8.12 1dqbA12 SER 63 HA -0.07 -0.11 0.25 -0.75 4.49 3.81 1dqbA12 SER 63 HB2 -0.04 -0.00 -0.07 -0.04 3.95 3.80 1dqbA12 SER 63 HB3 -0.04 -0.07 -0.27 -0.04 3.93 3.52 1dqbA12 CYS 64 H -0.04 0.22 0.03 -0.55 8.50 8.16 1dqbA12 CYS 64 HA -0.04 -0.19 0.14 -0.75 4.58 3.73 1dqbA12 CYS 64 HB2 -0.04 0.31 0.05 -0.04 2.97 3.25 1dqbA12 CYS 64 HB3 -0.04 -0.04 -0.34 -0.04 2.97 2.51 1dqbA12 GLU 65 H -0.08 0.08 0.14 -0.55 8.60 8.19 1dqbA12 GLU 65 HA -0.03 -0.01 -0.14 -0.75 4.29 3.36 1dqbA12 GLU 65 HB2 -0.27 0.10 0.29 -0.04 2.09 2.17 1dqbA12 GLU 65 HB3 -0.42 -0.18 0.24 -0.04 1.99 1.59 1dqbA12 GLU 65 HG2 -1.62 0.16 0.10 -0.04 2.34 0.95 1dqbA12 GLU 65 HG3 -0.09 -0.04 -0.09 -0.04 2.34 2.08 1dqbA12 CYS 66 H -0.08 -0.08 0.17 -0.55 8.50 7.97 1dqbA12 CYS 66 HA 0.27 0.01 0.11 -0.75 4.58 4.22 1dqbA12 CYS 66 HB2 0.10 0.47 0.23 -0.04 2.97 3.74 1dqbA12 CYS 66 HB3 0.14 -0.09 0.21 -0.04 2.97 3.20 1dqbA12 PRO 67 HA 0.20 -0.02 0.24 -0.51 4.44 4.35 1dqbA12 PRO 67 HB2 0.11 0.10 0.26 -0.04 2.28 2.71 1dqbA12 PRO 67 HB3 0.12 -0.07 0.18 -0.04 2.02 2.21 1dqbA12 PRO 67 HG2 0.17 0.26 0.03 -0.04 2.03 2.45 1dqbA12 PRO 67 HG3 0.13 -0.01 0.09 -0.04 2.03 2.20 1dqbA12 PRO 67 HD2 0.20 0.50 -0.20 -0.04 3.68 4.13 1dqbA12 PRO 67 HD3 0.17 0.38 -0.12 -0.04 3.65 4.04 1dqbA12 GLU 68 H 0.04 0.09 0.06 -0.55 8.60 8.24 1dqbA12 GLU 68 HA 0.02 0.04 0.38 -0.75 4.29 3.98 1dqbA12 GLU 68 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 1dqbA12 GLU 68 HB3 0.05 0.07 -0.09 -0.04 1.99 1.99 1dqbA12 GLU 68 HG2 -0.07 0.00 0.12 -0.04 2.34 2.35 1dqbA12 GLU 68 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1dqbA12 GLY 69 H 0.17 0.05 -0.03 -0.55 8.43 8.08 1dqbA12 GLY 69 HA2 0.14 -0.03 0.09 -0.51 4.01 3.69 1dqbA12 GLY 69 HA3 0.10 0.02 0.53 -0.51 4.01 4.15 1dqbA12 TYR 70 H 0.24 -0.08 -0.08 -0.55 8.29 7.82 1dqbA12 TYR 70 HA 0.05 0.36 0.31 -0.75 4.56 4.53 1dqbA12 TYR 70 HB2 0.05 -0.18 0.05 -0.04 3.06 2.93 1dqbA12 TYR 70 HB3 0.02 -0.17 0.01 -0.04 2.98 2.80 1dqbA12 TYR 70 HD2 0.05 0.12 0.09 -0.04 7.15 7.38 1dqbA12 TYR 70 HE2 0.05 -0.01 0.03 -0.04 6.85 6.88 1dqbA12 ILE 71 H -0.44 0.02 0.03 -0.55 8.25 7.31 1dqbA12 ILE 71 HA -0.65 0.13 0.22 -0.75 4.18 3.12 1dqbA12 ILE 71 HB -0.30 0.00 0.24 -0.04 1.89 1.80 1dqbA12 ILE 71 HG12 -0.90 0.01 0.09 -0.04 1.49 0.64 1dqbA12 ILE 71 HG13 -1.37 -0.10 0.15 -0.04 1.21 -0.14 1dqbA12 ILE 71 HG23 -0.24 0.02 0.03 -0.04 0.93 0.70 1dqbA12 ILE 71 HD13 -0.18 -0.00 0.05 -0.04 0.88 0.71 1dqbA12 LEU 72 H -0.04 0.19 -0.36 -0.55 8.37 7.62 1dqbA12 LEU 72 HA -0.13 0.12 -0.14 -0.75 4.35 3.45 1dqbA12 LEU 72 HB2 0.04 0.36 -0.02 -0.04 1.64 1.99 1dqbA12 LEU 72 HB3 0.00 -0.04 -0.16 -0.04 1.64 1.41 1dqbA12 LEU 72 HG 0.13 0.14 -0.12 -0.04 1.64 1.76 1dqbA12 LEU 72 HD13 0.09 -0.10 -0.27 -0.04 0.93 0.61 1dqbA12 LEU 72 HD23 -0.32 0.08 -0.13 -0.04 0.89 0.48 1dqbA12 ASP 73 H -0.03 -0.10 -0.05 -0.55 8.40 7.67 1dqbA12 ASP 73 HA -0.05 0.05 0.40 -0.75 4.63 4.27 1dqbA12 ASP 73 HB2 -0.13 0.03 -0.26 -0.04 2.71 2.30 1dqbA12 ASP 73 HB3 -0.10 0.02 0.01 -0.04 2.70 2.59 1dqbA12 ASP 74 H -0.01 0.02 0.11 -0.55 8.40 7.97 1dqbA12 ASP 74 HA 0.01 -0.07 0.27 -0.75 4.63 4.08 1dqbA12 ASP 74 HB2 -0.02 -0.08 -0.12 -0.04 2.71 2.45 1dqbA12 ASP 74 HB3 -0.02 0.19 -0.34 -0.04 2.70 2.50 1dqbA12 GLY 75 H 0.11 0.02 -0.29 -0.55 8.43 7.72 1dqbA12 GLY 75 HA2 0.08 -0.23 0.24 -0.51 4.01 3.58 1dqbA12 GLY 75 HA3 0.07 0.24 -0.30 -0.51 4.01 3.52 1dqbA12 PHE 76 H 0.13 -0.10 0.16 -0.55 8.34 7.97 1dqbA12 PHE 76 HA -0.01 0.27 0.67 -0.75 4.62 4.80 1dqbA12 PHE 76 HB2 -0.01 -0.22 -0.41 -0.04 3.15 2.47 1dqbA12 PHE 76 HB3 0.00 0.10 -0.18 -0.04 3.06 2.95 1dqbA12 PHE 76 HD2 0.01 0.15 -0.07 -0.04 7.28 7.33 1dqbA12 PHE 76 HE2 0.01 -0.00 0.02 -0.04 7.38 7.36 1dqbA12 PHE 76 HZ 0.01 -0.04 0.01 -0.04 7.32 7.26 1dqbA12 ILE 77 H 0.04 0.00 0.12 -0.55 8.25 7.87 1dqbA12 ILE 77 HA 0.15 0.14 -0.14 -0.75 4.18 3.57 1dqbA12 ILE 77 HB -0.01 -0.08 0.12 -0.04 1.89 1.89 1dqbA12 ILE 77 HG12 0.02 0.05 -0.01 -0.04 1.49 1.51 1dqbA12 ILE 77 HG13 0.10 -0.11 0.17 -0.04 1.21 1.33 1dqbA12 ILE 77 HG23 -0.00 0.03 -0.25 -0.04 0.93 0.68 1dqbA12 ILE 77 HD13 0.01 0.06 0.12 -0.04 0.88 1.03 1dqbA12 CYS 78 H -0.00 -0.11 0.24 -0.55 8.50 8.08 1dqbA12 CYS 78 HA 0.03 0.26 0.67 -0.75 4.58 4.79 1dqbA12 CYS 78 HB2 -0.04 -0.10 0.09 -0.04 2.97 2.89 1dqbA12 CYS 78 HB3 -0.01 0.04 -0.02 -0.04 2.97 2.94 1dqbA12 THR 79 H -0.04 0.13 -0.01 -0.55 8.28 7.82 1dqbA12 THR 79 HA -0.03 -0.22 0.13 -0.75 4.39 3.53 1dqbA12 THR 79 HB -0.05 0.25 -0.83 -0.04 4.32 3.65 1dqbA12 THR 79 HG23 -0.04 -0.02 0.09 -0.04 1.22 1.21 1dqbA12 ASP 80 H -0.04 0.02 0.10 -0.55 8.40 7.93 1dqbA12 ASP 80 HA -0.04 0.03 0.41 -0.75 4.63 4.28 1dqbA12 ASP 80 HB2 -0.03 0.19 -0.05 -0.04 2.71 2.78 1dqbA12 ASP 80 HB3 -0.02 -0.08 0.12 -0.04 2.70 2.68 1dqbA12 ILE 81 H -0.04 0.06 0.06 -0.55 8.25 7.79 1dqbA12 ILE 81 HA -0.04 0.04 0.10 -0.75 4.18 3.54 1dqbA12 ILE 81 HB -0.03 0.16 -0.26 -0.04 1.89 1.73 1dqbA12 ILE 81 HG12 -0.03 -0.00 0.12 -0.04 1.49 1.53 1dqbA12 ILE 81 HG13 -0.03 -0.04 0.06 -0.04 1.21 1.16 1dqbA12 ILE 81 HG23 -0.02 0.07 0.00 -0.04 0.93 0.94 1dqbA12 ILE 81 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.84 1dqbA12 ASP 82 H -0.05 0.13 0.02 -0.55 8.40 7.95 1dqbA12 ASP 82 HA -0.04 0.17 0.42 -0.75 4.63 4.42 1dqbA12 ASP 82 HB2 -0.06 0.05 0.12 -0.04 2.71 2.77 1dqbA12 ASP 82 HB3 -0.04 -0.08 0.07 -0.04 2.70 2.61 1dqbA12 GLU 83 H -0.03 0.01 -0.03 -0.55 8.60 8.00 1dqbA12 GLU 83 HA -0.03 0.15 -0.57 -0.75 4.29 3.09 1dqbA12 GLU 83 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 1dqbA12 GLU 83 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1dqbA12 GLU 83 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 1dqbA12 GLU 83 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33