============================================================================= 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 4.096 -11.014 25.762 -99.200 -91.000 PHE 9 1.000 -2.442 0.783 23.270 -99.200 -91.000 TYR 15 0.840 0.717 7.194 6.263 -99.200 -91.000 TYR 25 0.840 -4.254 -3.702 13.193 -99.200 -91.000 PHE 33 1.000 3.152 4.519 -2.793 -99.200 -91.000 HIS 38 0.900 7.321 -10.063 2.331 -99.200 -91.000 HIS 41 0.900 3.691 -4.678 7.443 -99.200 -91.000 PHE 46 1.000 -3.337 -1.340 -5.874 -99.200 -91.000 TYR 70 0.840 14.737 1.917 -9.264 -99.200 -91.000 PHE 76 1.000 7.027 2.845 -19.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA3 HIS 1 HA 0.00 -0.08 0.21 -0.75 4.63 4.00 1dqbA3 HIS 1 HB2 0.00 -0.03 0.04 -0.04 3.26 3.23 1dqbA3 HIS 1 HB3 0.01 -0.01 -0.12 -0.04 3.20 3.04 1dqbA3 HIS 1 HD2 0.01 0.13 -0.04 -0.04 6.97 7.03 1dqbA3 HIS 1 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 1dqbA3 MET 2 H 0.04 0.08 0.08 -0.55 8.47 8.11 1dqbA3 MET 2 HA 0.03 0.13 0.86 -0.75 4.52 4.78 1dqbA3 MET 2 HB2 -0.04 -0.06 0.04 -0.04 2.15 2.05 1dqbA3 MET 2 HB3 -0.03 0.01 0.12 -0.04 2.03 2.09 1dqbA3 MET 2 HG2 0.01 -0.00 0.14 -0.04 2.63 2.73 1dqbA3 MET 2 HG3 0.06 0.03 0.10 -0.04 2.56 2.71 1dqbA3 MET 2 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1dqbA3 GLU 3 H 0.04 0.28 0.05 -0.55 8.60 8.43 1dqbA3 GLU 3 HA -0.02 0.06 0.29 -0.75 4.29 3.86 1dqbA3 GLU 3 HB2 0.06 0.22 -0.47 -0.04 2.09 1.85 1dqbA3 GLU 3 HB3 0.03 -0.10 -0.11 -0.04 1.99 1.76 1dqbA3 GLU 3 HG2 -0.17 -0.11 -0.10 -0.04 2.34 1.93 1dqbA3 GLU 3 HG3 -0.13 0.02 -0.04 -0.04 2.34 2.15 1dqbA3 PRO 4 HA -0.00 0.14 0.40 -0.51 4.44 4.46 1dqbA3 PRO 4 HB2 -0.04 0.06 0.05 -0.04 2.28 2.31 1dqbA3 PRO 4 HB3 -0.03 0.04 0.10 -0.04 2.02 2.10 1dqbA3 PRO 4 HG2 -0.09 -0.02 -0.06 -0.04 2.03 1.82 1dqbA3 PRO 4 HG3 -0.06 0.06 0.04 -0.04 2.03 2.02 1dqbA3 PRO 4 HD2 -0.10 0.05 0.09 -0.04 3.68 3.68 1dqbA3 PRO 4 HD3 -0.05 0.15 0.15 -0.04 3.65 3.86 1dqbA3 VAL 5 H 0.02 0.67 -0.61 -0.55 8.24 7.77 1dqbA3 VAL 5 HA -0.01 -0.16 0.00 -0.75 4.13 3.20 1dqbA3 VAL 5 HB 0.07 0.09 0.15 -0.04 2.12 2.39 1dqbA3 VAL 5 HG13 -0.23 -0.05 -0.27 -0.04 0.97 0.38 1dqbA3 VAL 5 HG23 0.10 0.05 -0.00 -0.04 0.95 1.05 1dqbA3 ASP 6 H -0.05 0.01 -0.17 -0.55 8.40 7.65 1dqbA3 ASP 6 HA -0.09 0.18 -0.03 -0.75 4.63 3.93 1dqbA3 ASP 6 HB2 0.04 -0.26 -0.32 -0.04 2.71 2.13 1dqbA3 ASP 6 HB3 -0.02 0.15 -0.09 -0.04 2.70 2.70 1dqbA3 PRO 7 HA -0.15 0.11 0.31 -0.51 4.44 4.21 1dqbA3 PRO 7 HB2 -0.02 0.03 0.24 -0.04 2.28 2.49 1dqbA3 PRO 7 HB3 -0.03 0.06 0.17 -0.04 2.02 2.18 1dqbA3 PRO 7 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1dqbA3 PRO 7 HG3 -0.03 0.07 0.12 -0.04 2.03 2.16 1dqbA3 PRO 7 HD2 -0.06 0.09 0.10 -0.04 3.68 3.77 1dqbA3 PRO 7 HD3 -0.06 0.20 -0.05 -0.04 3.65 3.70 1dqbA3 CYS 8 H -0.48 0.61 -1.07 -0.55 8.50 7.01 1dqbA3 CYS 8 HA -0.41 0.13 0.15 -0.75 4.58 3.70 1dqbA3 CYS 8 HB2 -0.03 0.10 -0.19 -0.04 2.97 2.81 1dqbA3 CYS 8 HB3 -0.05 0.07 -0.93 -0.04 2.97 2.02 1dqbA3 PHE 9 H 0.04 0.51 -0.07 -0.55 8.34 8.27 1dqbA3 PHE 9 HA -0.05 0.13 0.57 -0.75 4.62 4.52 1dqbA3 PHE 9 HB2 -0.06 0.08 0.09 -0.04 3.15 3.21 1dqbA3 PHE 9 HB3 -0.07 -0.18 -0.01 -0.04 3.06 2.76 1dqbA3 PHE 9 HD2 -0.03 0.01 -0.24 -0.04 7.28 6.98 1dqbA3 PHE 9 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1dqbA3 PHE 9 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1dqbA3 ARG 10 H 0.10 -0.12 -0.67 -0.55 8.46 7.21 1dqbA3 ARG 10 HA 0.13 0.27 0.65 -0.75 4.34 4.64 1dqbA3 ARG 10 HB2 0.15 -0.25 -0.04 -0.04 1.90 1.72 1dqbA3 ARG 10 HB3 0.10 0.05 -0.02 -0.04 1.80 1.88 1dqbA3 ARG 10 HG2 0.14 0.12 0.08 -0.04 1.67 1.97 1dqbA3 ARG 10 HG3 0.17 -0.05 -0.06 -0.04 1.67 1.70 1dqbA3 ARG 10 HD2 0.07 -0.03 0.10 -0.04 3.22 3.32 1dqbA3 ARG 10 HD3 0.08 0.01 0.04 -0.04 3.22 3.32 1dqbA3 ALA 11 H 0.03 0.29 -0.45 -0.55 8.40 7.72 1dqbA3 ALA 11 HA 0.45 -0.05 0.14 -0.75 4.34 4.13 1dqbA3 ALA 11 HB3 0.16 -0.02 0.07 -0.04 1.41 1.58 1dqbA3 ASN 12 H 0.07 0.06 -0.01 -0.55 8.53 8.10 1dqbA3 ASN 12 HA 0.03 0.12 -0.24 -0.75 4.76 3.92 1dqbA3 ASN 12 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.85 1dqbA3 ASN 12 HB3 -0.00 0.16 0.15 -0.04 2.79 3.06 1dqbA3 ASN 12 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.87 1dqbA3 ASN 12 HD22 0.01 0.31 0.14 -0.04 7.74 8.15 1dqbA3 CYS 13 H 0.02 0.05 0.06 -0.55 8.50 8.09 1dqbA3 CYS 13 HA 0.15 -0.04 0.33 -0.75 4.58 4.26 1dqbA3 CYS 13 HB2 0.06 0.06 -0.04 -0.04 2.97 3.01 1dqbA3 CYS 13 HB3 0.09 -0.15 -0.84 -0.04 2.97 2.04 1dqbA3 GLU 14 H 0.32 0.10 -0.04 -0.55 8.60 8.43 1dqbA3 GLU 14 HA 0.12 0.14 0.55 -0.75 4.29 4.35 1dqbA3 GLU 14 HB2 0.15 0.03 0.10 -0.04 2.09 2.33 1dqbA3 GLU 14 HB3 0.11 -0.27 0.03 -0.04 1.99 1.82 1dqbA3 GLU 14 HG2 0.08 0.07 0.02 -0.04 2.34 2.48 1dqbA3 GLU 14 HG3 0.08 0.04 0.03 -0.04 2.34 2.44 1dqbA3 TYR 15 H 0.21 -0.04 -0.14 -0.55 8.29 7.77 1dqbA3 TYR 15 HA 0.01 0.25 0.69 -0.75 4.56 4.75 1dqbA3 TYR 15 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 1dqbA3 TYR 15 HB3 0.03 -0.06 0.14 -0.04 2.98 3.05 1dqbA3 TYR 15 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 1dqbA3 TYR 15 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1dqbA3 GLN 16 H -0.05 0.02 -0.00 -0.55 8.47 7.89 1dqbA3 GLN 16 HA -0.04 0.42 0.88 -0.75 4.36 4.86 1dqbA3 GLN 16 HB2 -0.48 0.02 -0.06 -0.04 2.15 1.60 1dqbA3 GLN 16 HB3 -0.15 0.10 0.06 -0.04 2.02 1.99 1dqbA3 GLN 16 HG2 -0.06 -0.09 0.09 -0.04 2.40 2.30 1dqbA3 GLN 16 HG3 -0.12 0.17 -0.02 -0.04 2.39 2.39 1dqbA3 GLN 16 HE21 -0.10 0.03 0.01 -0.04 6.97 6.87 1dqbA3 GLN 16 HE22 -0.13 0.01 -0.02 -0.04 7.69 7.50 1dqbA3 CYS 17 H -0.01 0.18 0.08 -0.55 8.50 8.20 1dqbA3 CYS 17 HA 0.13 0.13 0.58 -0.75 4.58 4.67 1dqbA3 CYS 17 HB2 0.13 -0.10 -0.75 -0.04 2.97 2.21 1dqbA3 CYS 17 HB3 0.25 0.03 -0.09 -0.04 2.97 3.13 1dqbA3 GLN 18 H 0.09 0.09 0.09 -0.55 8.47 8.19 1dqbA3 GLN 18 HA 0.07 0.28 -0.13 -0.75 4.36 3.82 1dqbA3 GLN 18 HB2 0.07 0.11 0.05 -0.04 2.15 2.34 1dqbA3 GLN 18 HB3 0.10 -0.48 -0.23 -0.04 2.02 1.37 1dqbA3 GLN 18 HG2 0.04 0.03 -0.15 -0.04 2.40 2.29 1dqbA3 GLN 18 HG3 0.06 0.22 -0.46 -0.04 2.39 2.16 1dqbA3 GLN 18 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 1dqbA3 GLN 18 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1dqbA3 PRO 19 HA 0.17 0.14 0.19 -0.51 4.44 4.43 1dqbA3 PRO 19 HB2 0.03 0.04 0.24 -0.04 2.28 2.55 1dqbA3 PRO 19 HB3 -0.01 0.09 0.22 -0.04 2.02 2.28 1dqbA3 PRO 19 HG2 0.01 0.10 0.08 -0.04 2.03 2.18 1dqbA3 PRO 19 HG3 -0.02 -0.07 0.06 -0.04 2.03 1.96 1dqbA3 PRO 19 HD2 0.04 0.17 -0.07 -0.04 3.68 3.77 1dqbA3 PRO 19 HD3 0.05 0.16 -0.51 -0.04 3.65 3.31 1dqbA3 LEU 20 H 0.13 0.15 -0.25 -0.55 8.37 7.85 1dqbA3 LEU 20 HA 0.15 0.01 0.28 -0.75 4.35 4.04 1dqbA3 LEU 20 HB2 0.08 0.09 -0.21 -0.04 1.64 1.56 1dqbA3 LEU 20 HB3 0.05 0.34 -0.56 -0.04 1.64 1.43 1dqbA3 LEU 20 HG 0.05 -0.15 -0.36 -0.04 1.64 1.14 1dqbA3 LEU 20 HD13 0.04 0.04 -0.05 -0.04 0.93 0.93 1dqbA3 LEU 20 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1dqbA3 ASN 21 H 0.05 0.37 0.58 -0.55 8.53 8.99 1dqbA3 ASN 21 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1dqbA3 ASN 21 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 1dqbA3 ASN 21 HB3 0.01 0.07 0.04 -0.04 2.79 2.88 1dqbA3 ASN 21 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 1dqbA3 ASN 21 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1dqbA3 GLN 22 H 0.02 0.13 -0.02 -0.55 8.47 8.05 1dqbA3 GLN 22 HA 0.01 0.02 0.37 -0.75 4.36 4.01 1dqbA3 GLN 22 HB2 0.00 -0.07 -0.46 -0.04 2.15 1.58 1dqbA3 GLN 22 HB3 0.00 0.14 0.23 -0.04 2.02 2.35 1dqbA3 GLN 22 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 1dqbA3 GLN 22 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 1dqbA3 GLN 22 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1dqbA3 GLN 22 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1dqbA3 THR 23 H 0.02 0.66 -0.86 -0.55 8.28 7.55 1dqbA3 THR 23 HA 0.01 0.10 0.34 -0.75 4.39 4.09 1dqbA3 THR 23 HB 0.01 -0.11 -0.29 -0.04 4.32 3.88 1dqbA3 THR 23 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1dqbA3 SER 24 H 0.04 0.15 -0.34 -0.55 8.46 7.77 1dqbA3 SER 24 HA 0.10 -0.27 0.34 -0.75 4.49 3.90 1dqbA3 SER 24 HB2 0.09 -0.03 0.08 -0.04 3.95 4.05 1dqbA3 SER 24 HB3 0.05 -0.07 0.07 -0.04 3.93 3.94 1dqbA3 TYR 25 H 0.32 0.04 0.09 -0.55 8.29 8.20 1dqbA3 TYR 25 HA 0.02 -0.20 0.04 -0.75 4.56 3.66 1dqbA3 TYR 25 HB2 0.02 0.07 -0.14 -0.04 3.06 2.97 1dqbA3 TYR 25 HB3 0.02 -0.02 0.19 -0.04 2.98 3.13 1dqbA3 TYR 25 HD2 0.02 0.11 0.08 -0.04 7.15 7.32 1dqbA3 TYR 25 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1dqbA3 LEU 26 H 0.01 -0.09 -0.03 -0.55 8.37 7.72 1dqbA3 LEU 26 HA -0.13 0.35 -0.22 -0.75 4.35 3.60 1dqbA3 LEU 26 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 1dqbA3 LEU 26 HB3 -0.01 0.09 -0.19 -0.04 1.64 1.48 1dqbA3 LEU 26 HG 0.04 -0.12 0.10 -0.04 1.64 1.63 1dqbA3 LEU 26 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1dqbA3 LEU 26 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.67 1dqbA3 CYS 27 H -0.00 0.23 0.14 -0.55 8.50 8.32 1dqbA3 CYS 27 HA 0.05 -0.06 0.11 -0.75 4.58 3.93 1dqbA3 CYS 27 HB2 0.08 0.23 0.65 -0.04 2.97 3.89 1dqbA3 CYS 27 HB3 0.11 -0.21 0.09 -0.04 2.97 2.91 1dqbA3 VAL 28 H 0.14 0.56 0.18 -0.55 8.24 8.56 1dqbA3 VAL 28 HA 0.09 -0.05 -0.23 -0.75 4.13 3.19 1dqbA3 VAL 28 HB 0.36 -0.18 0.04 -0.04 2.12 2.30 1dqbA3 VAL 28 HG13 0.25 -0.00 -0.26 -0.04 0.97 0.91 1dqbA3 VAL 28 HG23 0.08 -0.04 -0.68 -0.04 0.95 0.26 1dqbA3 CYS 29 H 0.12 0.16 -0.10 -0.55 8.50 8.13 1dqbA3 CYS 29 HA 0.08 -0.10 0.12 -0.75 4.58 3.93 1dqbA3 CYS 29 HB2 0.10 0.25 -0.12 -0.04 2.97 3.15 1dqbA3 CYS 29 HB3 0.11 -0.07 -0.10 -0.04 2.97 2.87 1dqbA3 ALA 30 H -0.15 -0.02 0.04 -0.55 8.40 7.72 1dqbA3 ALA 30 HA -0.14 -0.03 -0.07 -0.75 4.34 3.35 1dqbA3 ALA 30 HB3 -0.34 0.01 0.09 -0.04 1.41 1.13 1dqbA3 GLU 31 H 0.04 0.01 0.09 -0.55 8.60 8.19 1dqbA3 GLU 31 HA 0.04 0.26 0.30 -0.75 4.29 4.13 1dqbA3 GLU 31 HB2 0.02 0.00 0.20 -0.04 2.09 2.27 1dqbA3 GLU 31 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 1dqbA3 GLU 31 HG2 -0.07 -0.23 0.11 -0.04 2.34 2.11 1dqbA3 GLU 31 HG3 -0.03 0.11 0.12 -0.04 2.34 2.50 1dqbA3 GLY 32 H -0.06 0.10 0.09 -0.55 8.43 8.01 1dqbA3 GLY 32 HA2 0.16 -0.04 0.26 -0.51 4.01 3.88 1dqbA3 GLY 32 HA3 0.08 0.08 0.68 -0.51 4.01 4.34 1dqbA3 PHE 33 H 0.14 0.21 -0.51 -0.55 8.34 7.63 1dqbA3 PHE 33 HA 0.08 -0.21 0.02 -0.75 4.62 3.75 1dqbA3 PHE 33 HB2 -0.06 0.11 -0.02 -0.04 3.15 3.13 1dqbA3 PHE 33 HB3 -0.04 -0.16 -0.03 -0.04 3.06 2.79 1dqbA3 PHE 33 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.23 1dqbA3 PHE 33 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 1dqbA3 PHE 33 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1dqbA3 ALA 34 H 0.12 -0.16 -0.04 -0.55 8.40 7.78 1dqbA3 ALA 34 HA 0.05 0.42 0.84 -0.75 4.34 4.89 1dqbA3 ALA 34 HB3 0.01 -0.01 -0.32 -0.04 1.41 1.05 1dqbA3 PRO 35 HA -0.07 -0.10 -0.07 -0.51 4.44 3.69 1dqbA3 PRO 35 HB2 -0.02 0.06 0.09 -0.04 2.28 2.37 1dqbA3 PRO 35 HB3 -0.07 -0.02 0.16 -0.04 2.02 2.04 1dqbA3 PRO 35 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.95 1dqbA3 PRO 35 HG3 -0.01 -0.02 -0.12 -0.04 2.03 1.83 1dqbA3 PRO 35 HD2 0.01 -0.02 -0.09 -0.04 3.68 3.54 1dqbA3 PRO 35 HD3 0.01 0.25 0.17 -0.04 3.65 4.03 1dqbA3 ILE 36 H -0.01 -0.17 -0.57 -0.55 8.25 6.95 1dqbA3 ILE 36 HA -0.02 0.08 0.49 -0.75 4.18 3.98 1dqbA3 ILE 36 HB -0.02 0.09 -0.04 -0.04 1.89 1.88 1dqbA3 ILE 36 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.34 1dqbA3 ILE 36 HG13 -0.01 -0.07 -0.01 -0.04 1.21 1.07 1dqbA3 ILE 36 HG23 -0.13 -0.06 -0.35 -0.04 0.93 0.35 1dqbA3 ILE 36 HD13 -0.12 -0.01 -0.17 -0.04 0.88 0.54 1dqbA3 PRO 37 HA 0.04 0.12 0.32 -0.51 4.44 4.41 1dqbA3 PRO 37 HB2 0.13 -0.02 -0.11 -0.04 2.28 2.24 1dqbA3 PRO 37 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 1dqbA3 PRO 37 HG2 0.02 0.00 0.05 -0.04 2.03 2.05 1dqbA3 PRO 37 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1dqbA3 PRO 37 HD2 -0.01 0.10 0.20 -0.04 3.68 3.92 1dqbA3 PRO 37 HD3 -0.01 0.15 0.16 -0.04 3.65 3.92 1dqbA3 HIS 38 H 0.22 0.04 0.06 -0.55 8.41 8.18 1dqbA3 HIS 38 HA 0.01 0.02 0.23 -0.75 4.63 4.14 1dqbA3 HIS 38 HB2 0.02 0.05 0.13 -0.04 3.26 3.42 1dqbA3 HIS 38 HB3 0.01 0.00 0.15 -0.04 3.20 3.31 1dqbA3 HIS 38 HD2 -0.01 -0.15 -0.87 -0.04 6.97 5.90 1dqbA3 HIS 38 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1dqbA3 GLU 39 H -0.69 0.06 0.17 -0.55 8.60 7.59 1dqbA3 GLU 39 HA 0.03 0.04 -0.00 -0.75 4.29 3.61 1dqbA3 GLU 39 HB2 -0.35 -0.06 0.16 -0.04 2.09 1.80 1dqbA3 GLU 39 HB3 0.19 0.03 -0.02 -0.04 1.99 2.15 1dqbA3 GLU 39 HG2 0.04 -0.02 0.10 -0.04 2.34 2.42 1dqbA3 GLU 39 HG3 -1.23 0.08 0.15 -0.04 2.34 1.30 1dqbA3 PRO 40 HA -0.00 0.14 0.69 -0.51 4.44 4.75 1dqbA3 PRO 40 HB2 -0.00 0.07 0.24 -0.04 2.28 2.55 1dqbA3 PRO 40 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1dqbA3 PRO 40 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 1dqbA3 PRO 40 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1dqbA3 PRO 40 HD2 0.06 0.02 0.01 -0.04 3.68 3.74 1dqbA3 PRO 40 HD3 0.04 0.16 -0.30 -0.04 3.65 3.51 1dqbA3 HIS 41 H -0.08 0.14 -0.46 -0.55 8.41 7.46 1dqbA3 HIS 41 HA -0.07 0.17 -0.51 -0.75 4.63 3.46 1dqbA3 HIS 41 HB2 -0.04 -0.25 0.22 -0.04 3.26 3.16 1dqbA3 HIS 41 HB3 -0.09 0.22 0.37 -0.04 3.20 3.65 1dqbA3 HIS 41 HD2 -0.00 -0.37 0.11 -0.04 6.97 6.66 1dqbA3 HIS 41 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 1dqbA3 ARG 42 H -0.30 0.31 0.19 -0.55 8.46 8.11 1dqbA3 ARG 42 HA -0.32 -0.09 -0.32 -0.75 4.34 2.86 1dqbA3 ARG 42 HB2 -0.37 0.23 0.09 -0.04 1.90 1.81 1dqbA3 ARG 42 HB3 -0.20 0.21 0.01 -0.04 1.80 1.78 1dqbA3 ARG 42 HG2 -0.29 -0.01 0.07 -0.04 1.67 1.41 1dqbA3 ARG 42 HG3 -1.52 -0.09 0.04 -0.04 1.67 0.06 1dqbA3 ARG 42 HD2 -0.48 -0.05 0.05 -0.04 3.22 2.70 1dqbA3 ARG 42 HD3 -0.34 0.10 0.02 -0.04 3.22 2.96 1dqbA3 CYS 43 H -0.01 0.05 0.03 -0.55 8.50 8.02 1dqbA3 CYS 43 HA 0.07 0.00 -0.07 -0.75 4.58 3.83 1dqbA3 CYS 43 HB2 0.40 0.04 -0.09 -0.04 2.97 3.27 1dqbA3 CYS 43 HB3 0.20 0.06 -0.49 -0.04 2.97 2.70 1dqbA3 GLN 44 H 0.08 -0.07 -0.45 -0.55 8.47 7.50 1dqbA3 GLN 44 HA 0.20 -0.01 0.04 -0.75 4.36 3.84 1dqbA3 GLN 44 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 1dqbA3 GLN 44 HB3 0.02 -0.03 0.23 -0.04 2.02 2.20 1dqbA3 GLN 44 HG2 0.08 -0.08 0.01 -0.04 2.40 2.36 1dqbA3 GLN 44 HG3 0.04 0.15 0.11 -0.04 2.39 2.64 1dqbA3 GLN 44 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1dqbA3 GLN 44 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 1dqbA3 MET 45 H 0.01 0.07 0.02 -0.55 8.47 8.03 1dqbA3 MET 45 HA -0.14 -0.12 0.22 -0.75 4.52 3.73 1dqbA3 MET 45 HB2 -0.67 0.42 0.01 -0.04 2.15 1.87 1dqbA3 MET 45 HB3 -1.60 0.03 0.10 -0.04 2.03 0.52 1dqbA3 MET 45 HG2 -0.32 0.04 -0.07 -0.04 2.63 2.24 1dqbA3 MET 45 HG3 -0.19 -0.15 0.00 -0.04 2.56 2.19 1dqbA3 MET 45 HE3 -0.24 0.04 0.10 -0.04 2.10 1.96 1dqbA3 PHE 46 H 0.03 -0.23 -0.03 -0.55 8.34 7.56 1dqbA3 PHE 46 HA -0.10 0.30 0.48 -0.75 4.62 4.55 1dqbA3 PHE 46 HB2 -0.07 0.05 -0.10 -0.04 3.15 2.99 1dqbA3 PHE 46 HB3 -0.15 -0.13 -0.14 -0.04 3.06 2.60 1dqbA3 PHE 46 HD2 -0.08 0.08 -0.11 -0.04 7.28 7.14 1dqbA3 PHE 46 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 1dqbA3 PHE 46 HZ -0.03 -0.04 -0.15 -0.04 7.32 7.06 1dqbA3 CYS 47 H -0.32 0.36 -0.21 -0.55 8.50 7.79 1dqbA3 CYS 47 HA -2.24 -0.07 -0.14 -0.75 4.58 1.38 1dqbA3 CYS 47 HB2 -0.57 0.39 0.31 -0.04 2.97 3.06 1dqbA3 CYS 47 HB3 -0.44 -0.04 0.06 -0.04 2.97 2.51 1dqbA3 ASN 48 H -0.39 0.17 -0.09 -0.55 8.53 7.67 1dqbA3 ASN 48 HA -0.21 0.13 -0.34 -0.75 4.76 3.59 1dqbA3 ASN 48 HB2 -0.06 -0.01 0.20 -0.04 2.88 2.97 1dqbA3 ASN 48 HB3 -0.10 0.06 0.28 -0.04 2.79 2.99 1dqbA3 ASN 48 HD21 0.01 0.00 0.13 -0.04 7.03 7.13 1dqbA3 ASN 48 HD22 0.01 0.00 0.12 -0.04 7.74 7.83 1dqbA3 GLN 49 H -0.31 0.13 -0.04 -0.55 8.47 7.70 1dqbA3 GLN 49 HA -0.05 0.07 -0.23 -0.75 4.36 3.40 1dqbA3 GLN 49 HB2 0.03 -0.01 0.22 -0.04 2.15 2.34 1dqbA3 GLN 49 HB3 0.02 0.26 0.27 -0.04 2.02 2.53 1dqbA3 GLN 49 HG2 0.19 -0.10 -0.07 -0.04 2.40 2.39 1dqbA3 GLN 49 HG3 0.13 -0.21 0.10 -0.04 2.39 2.37 1dqbA3 GLN 49 HE21 0.27 -0.09 -0.09 -0.04 6.97 7.02 1dqbA3 GLN 49 HE22 0.10 0.03 -0.00 -0.04 7.69 7.78 1dqbA3 THR 50 H 0.07 0.05 0.15 -0.55 8.28 8.00 1dqbA3 THR 50 HA 0.00 0.13 -0.46 -0.75 4.39 3.30 1dqbA3 THR 50 HB 0.02 0.05 -0.10 -0.04 4.32 4.26 1dqbA3 THR 50 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1dqbA3 ALA 51 H 0.05 -0.02 0.11 -0.55 8.40 8.00 1dqbA3 ALA 51 HA 0.10 0.03 0.23 -0.75 4.34 3.95 1dqbA3 ALA 51 HB3 0.24 0.05 -0.33 -0.04 1.41 1.33 1dqbA3 CYS 52 H 0.19 -0.06 -0.07 -0.55 8.50 8.01 1dqbA3 CYS 52 HA 0.03 0.25 0.54 -0.75 4.58 4.65 1dqbA3 CYS 52 HB2 -0.04 -0.03 -0.73 -0.04 2.97 2.12 1dqbA3 CYS 52 HB3 0.01 0.01 0.11 -0.04 2.97 3.06 1dqbA3 PRO 53 HA -0.00 0.02 0.16 -0.51 4.44 4.11 1dqbA3 PRO 53 HB2 0.00 -0.04 -0.46 -0.04 2.28 1.75 1dqbA3 PRO 53 HB3 0.00 -0.01 0.03 -0.04 2.02 2.01 1dqbA3 PRO 53 HG2 0.01 0.22 0.04 -0.04 2.03 2.26 1dqbA3 PRO 53 HG3 0.01 -0.07 0.05 -0.04 2.03 1.97 1dqbA3 PRO 53 HD2 0.02 0.09 0.28 -0.04 3.68 4.03 1dqbA3 PRO 53 HD3 0.02 0.42 0.18 -0.04 3.65 4.22 1dqbA3 ALA 54 H 0.01 -0.08 -0.31 -0.55 8.40 7.48 1dqbA3 ALA 54 HA 0.08 0.56 -0.28 -0.75 4.34 3.94 1dqbA3 ALA 54 HB3 0.08 0.02 -0.13 -0.04 1.41 1.34 1dqbA3 ASP 55 H -0.02 0.04 -0.06 -0.55 8.40 7.81 1dqbA3 ASP 55 HA -0.12 -0.03 0.33 -0.75 4.63 4.07 1dqbA3 ASP 55 HB2 -0.05 -0.08 0.04 -0.04 2.71 2.58 1dqbA3 ASP 55 HB3 -0.02 0.03 -0.34 -0.04 2.70 2.33 1dqbA3 CYS 56 H -0.03 0.05 -0.28 -0.55 8.50 7.69 1dqbA3 CYS 56 HA -0.00 0.25 0.40 -0.75 4.58 4.47 1dqbA3 CYS 56 HB2 -0.09 -0.16 -0.19 -0.04 2.97 2.49 1dqbA3 CYS 56 HB3 0.00 0.09 -0.30 -0.04 2.97 2.72 1dqbA3 ASP 57 H -0.02 0.03 -0.11 -0.55 8.40 7.76 1dqbA3 ASP 57 HA -0.01 0.29 -0.31 -0.75 4.63 3.85 1dqbA3 ASP 57 HB2 0.01 0.18 0.16 -0.04 2.71 3.02 1dqbA3 ASP 57 HB3 0.01 -0.09 0.09 -0.04 2.70 2.66 1dqbA3 PRO 58 HA -0.02 0.16 0.13 -0.51 4.44 4.20 1dqbA3 PRO 58 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.25 1dqbA3 PRO 58 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 1dqbA3 PRO 58 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1dqbA3 PRO 58 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1dqbA3 PRO 58 HD2 -0.00 0.10 -0.13 -0.04 3.68 3.60 1dqbA3 PRO 58 HD3 -0.00 0.24 0.09 -0.04 3.65 3.93 1dqbA3 ASN 59 H -0.01 0.18 0.61 -0.55 8.53 8.77 1dqbA3 ASN 59 HA -0.01 0.19 0.77 -0.75 4.76 4.97 1dqbA3 ASN 59 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.93 1dqbA3 ASN 59 HB3 -0.00 0.02 0.20 -0.04 2.79 2.96 1dqbA3 ASN 59 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1dqbA3 ASN 59 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 1dqbA3 THR 60 H -0.00 0.48 0.38 -0.55 8.28 8.59 1dqbA3 THR 60 HA -0.00 0.08 0.03 -0.75 4.39 3.74 1dqbA3 THR 60 HB 0.00 -0.04 0.16 -0.04 4.32 4.41 1dqbA3 THR 60 HG23 0.00 -0.03 0.08 -0.04 1.22 1.23 1dqbA3 GLN 61 H -0.01 0.13 -0.48 -0.55 8.47 7.56 1dqbA3 GLN 61 HA -0.02 -0.15 0.00 -0.75 4.36 3.44 1dqbA3 GLN 61 HB2 -0.01 0.08 -0.10 -0.04 2.15 2.08 1dqbA3 GLN 61 HB3 0.00 -0.16 0.14 -0.04 2.02 1.97 1dqbA3 GLN 61 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.29 1dqbA3 GLN 61 HG3 -0.06 -0.01 -0.16 -0.04 2.39 2.13 1dqbA3 GLN 61 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1dqbA3 GLN 61 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.56 1dqbA3 ALA 62 H 0.03 0.10 0.09 -0.55 8.40 8.07 1dqbA3 ALA 62 HA 0.09 0.05 0.37 -0.75 4.34 4.10 1dqbA3 ALA 62 HB3 0.02 0.11 0.17 -0.04 1.41 1.67 1dqbA3 SER 63 H 0.03 0.18 0.31 -0.55 8.46 8.43 1dqbA3 SER 63 HA 0.04 -0.03 0.36 -0.75 4.49 4.11 1dqbA3 SER 63 HB2 0.02 0.11 -0.32 -0.04 3.95 3.72 1dqbA3 SER 63 HB3 0.02 0.00 0.19 -0.04 3.93 4.10 1dqbA3 CYS 64 H 0.06 -0.04 -0.51 -0.55 8.50 7.47 1dqbA3 CYS 64 HA 0.05 0.10 1.09 -0.75 4.58 5.06 1dqbA3 CYS 64 HB2 0.16 -0.06 0.09 -0.04 2.97 3.12 1dqbA3 CYS 64 HB3 0.15 -0.02 0.23 -0.04 2.97 3.29 1dqbA3 GLU 65 H 0.00 0.13 0.06 -0.55 8.60 8.25 1dqbA3 GLU 65 HA 0.07 -0.01 -0.35 -0.75 4.29 3.25 1dqbA3 GLU 65 HB2 0.08 0.09 0.02 -0.04 2.09 2.23 1dqbA3 GLU 65 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.98 1dqbA3 GLU 65 HG2 0.31 0.03 -0.00 -0.04 2.34 2.63 1dqbA3 GLU 65 HG3 0.16 0.00 0.06 -0.04 2.34 2.52 1dqbA3 CYS 66 H 0.02 0.15 0.47 -0.55 8.50 8.58 1dqbA3 CYS 66 HA 0.01 -0.01 -0.10 -0.75 4.58 3.73 1dqbA3 CYS 66 HB2 -0.03 -0.02 -0.08 -0.04 2.97 2.80 1dqbA3 CYS 66 HB3 -0.08 0.10 0.05 -0.04 2.97 3.01 1dqbA3 PRO 67 HA 0.11 0.16 -0.07 -0.51 4.44 4.13 1dqbA3 PRO 67 HB2 0.03 0.08 0.05 -0.04 2.28 2.40 1dqbA3 PRO 67 HB3 0.06 -0.03 -0.12 -0.04 2.02 1.89 1dqbA3 PRO 67 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1dqbA3 PRO 67 HG3 -0.01 0.53 -0.01 -0.04 2.03 2.50 1dqbA3 PRO 67 HD2 -0.03 0.15 -0.19 -0.04 3.68 3.56 1dqbA3 PRO 67 HD3 -0.03 0.14 0.08 -0.04 3.65 3.79 1dqbA3 GLU 68 H -0.01 0.16 0.11 -0.55 8.60 8.31 1dqbA3 GLU 68 HA 0.01 0.08 -0.23 -0.75 4.29 3.40 1dqbA3 GLU 68 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 1dqbA3 GLU 68 HB3 -0.08 0.04 0.10 -0.04 1.99 2.01 1dqbA3 GLU 68 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1dqbA3 GLU 68 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1dqbA3 GLY 69 H -0.18 0.67 0.03 -0.55 8.43 8.40 1dqbA3 GLY 69 HA2 -2.72 0.04 0.38 -0.51 4.01 1.21 1dqbA3 GLY 69 HA3 -0.66 0.15 -0.15 -0.51 4.01 2.84 1dqbA3 TYR 70 H -0.06 0.31 -0.07 -0.55 8.29 7.92 1dqbA3 TYR 70 HA -0.02 -0.04 0.25 -0.75 4.56 3.99 1dqbA3 TYR 70 HB2 0.00 -0.04 0.08 -0.04 3.06 3.07 1dqbA3 TYR 70 HB3 0.01 0.30 0.08 -0.04 2.98 3.32 1dqbA3 TYR 70 HD2 0.00 0.17 -0.18 -0.04 7.15 7.10 1dqbA3 TYR 70 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 1dqbA3 ILE 71 H -0.21 0.36 -0.75 -0.55 8.25 7.10 1dqbA3 ILE 71 HA -0.03 0.10 -0.08 -0.75 4.18 3.41 1dqbA3 ILE 71 HB -0.11 0.08 0.19 -0.04 1.89 2.02 1dqbA3 ILE 71 HG12 -0.05 -0.01 0.08 -0.04 1.49 1.47 1dqbA3 ILE 71 HG13 0.01 0.01 0.15 -0.04 1.21 1.34 1dqbA3 ILE 71 HG23 -0.09 0.04 0.10 -0.04 0.93 0.93 1dqbA3 ILE 71 HD13 -0.04 -0.02 0.04 -0.04 0.88 0.82 1dqbA3 LEU 72 H -0.01 0.04 -0.06 -0.55 8.37 7.80 1dqbA3 LEU 72 HA -0.06 0.08 0.23 -0.75 4.35 3.85 1dqbA3 LEU 72 HB2 -0.04 0.23 -0.21 -0.04 1.64 1.59 1dqbA3 LEU 72 HB3 -0.22 -0.00 -0.21 -0.04 1.64 1.17 1dqbA3 LEU 72 HG -0.78 -0.03 -0.15 -0.04 1.64 0.63 1dqbA3 LEU 72 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 1dqbA3 LEU 72 HD23 0.10 0.04 0.01 -0.04 0.89 1.00 1dqbA3 ASP 73 H -0.13 0.02 0.04 -0.55 8.40 7.78 1dqbA3 ASP 73 HA -0.09 0.29 0.02 -0.75 4.63 4.10 1dqbA3 ASP 73 HB2 -0.06 -0.05 0.06 -0.04 2.71 2.62 1dqbA3 ASP 73 HB3 -0.07 0.02 -0.13 -0.04 2.70 2.48 1dqbA3 ASP 74 H -0.07 0.22 0.07 -0.55 8.40 8.07 1dqbA3 ASP 74 HA -0.05 0.10 0.10 -0.75 4.63 4.02 1dqbA3 ASP 74 HB2 -0.05 0.02 0.20 -0.04 2.71 2.84 1dqbA3 ASP 74 HB3 -0.04 0.04 0.27 -0.04 2.70 2.93 1dqbA3 GLY 75 H -0.06 0.03 -0.66 -0.55 8.43 7.19 1dqbA3 GLY 75 HA2 0.02 0.05 0.11 -0.51 4.01 3.68 1dqbA3 GLY 75 HA3 0.03 0.21 0.84 -0.51 4.01 4.58 1dqbA3 PHE 76 H 0.04 0.35 0.16 -0.55 8.34 8.34 1dqbA3 PHE 76 HA -0.01 -0.01 0.20 -0.75 4.62 4.05 1dqbA3 PHE 76 HB2 -0.01 0.15 -0.19 -0.04 3.15 3.06 1dqbA3 PHE 76 HB3 -0.01 -0.12 0.19 -0.04 3.06 3.07 1dqbA3 PHE 76 HD2 -0.00 0.09 0.15 -0.04 7.28 7.48 1dqbA3 PHE 76 HE2 0.00 -0.01 0.03 -0.04 7.38 7.37 1dqbA3 PHE 76 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 1dqbA3 ILE 77 H 0.02 0.33 0.27 -0.55 8.25 8.32 1dqbA3 ILE 77 HA 0.05 -0.08 -0.17 -0.75 4.18 3.23 1dqbA3 ILE 77 HB -0.03 0.21 0.08 -0.04 1.89 2.11 1dqbA3 ILE 77 HG12 -0.09 -0.05 -0.14 -0.04 1.49 1.18 1dqbA3 ILE 77 HG13 -0.03 -0.06 -0.11 -0.04 1.21 0.96 1dqbA3 ILE 77 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1dqbA3 ILE 77 HD13 -0.11 0.04 -0.07 -0.04 0.88 0.69 1dqbA3 CYS 78 H -0.03 0.02 -0.76 -0.55 8.50 7.18 1dqbA3 CYS 78 HA -0.12 0.03 0.11 -0.75 4.58 3.86 1dqbA3 CYS 78 HB2 -0.00 0.32 -0.96 -0.04 2.97 2.29 1dqbA3 CYS 78 HB3 -0.02 0.16 0.09 -0.04 2.97 3.15 1dqbA3 THR 79 H -0.01 0.36 0.30 -0.55 8.28 8.38 1dqbA3 THR 79 HA -0.03 0.07 0.61 -0.75 4.39 4.28 1dqbA3 THR 79 HB 0.02 0.10 0.36 -0.04 4.32 4.77 1dqbA3 THR 79 HG23 0.06 -0.02 0.07 -0.04 1.22 1.28 1dqbA3 ASP 80 H 0.02 -0.04 0.05 -0.55 8.40 7.88 1dqbA3 ASP 80 HA 0.04 0.37 0.36 -0.75 4.63 4.64 1dqbA3 ASP 80 HB2 0.11 -0.12 0.11 -0.04 2.71 2.78 1dqbA3 ASP 80 HB3 0.13 -0.13 0.14 -0.04 2.70 2.80 1dqbA3 ILE 81 H 0.06 0.01 0.06 -0.55 8.25 7.83 1dqbA3 ILE 81 HA 0.03 -0.09 0.29 -0.75 4.18 3.65 1dqbA3 ILE 81 HB 0.04 0.15 -0.06 -0.04 1.89 1.97 1dqbA3 ILE 81 HG12 0.07 0.08 0.25 -0.04 1.49 1.85 1dqbA3 ILE 81 HG13 0.06 -0.03 0.10 -0.04 1.21 1.30 1dqbA3 ILE 81 HG23 0.03 -0.04 -0.03 -0.04 0.93 0.85 1dqbA3 ILE 81 HD13 0.05 0.01 0.03 -0.04 0.88 0.93 1dqbA3 ASP 82 H 0.02 0.00 0.04 -0.55 8.40 7.91 1dqbA3 ASP 82 HA 0.02 -0.03 0.29 -0.75 4.63 4.15 1dqbA3 ASP 82 HB2 0.02 -0.07 -0.31 -0.04 2.71 2.31 1dqbA3 ASP 82 HB3 0.02 0.11 -0.02 -0.04 2.70 2.76 1dqbA3 GLU 83 H 0.01 0.21 0.12 -0.55 8.60 8.39 1dqbA3 GLU 83 HA 0.01 -0.02 -0.11 -0.75 4.29 3.42 1dqbA3 GLU 83 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 1dqbA3 GLU 83 HB3 0.01 0.12 0.13 -0.04 1.99 2.20 1dqbA3 GLU 83 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1dqbA3 GLU 83 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30