============================================================================= 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 9.081 2.434 19.550 -99.200 -91.000 PHE 9 1.000 0.002 5.067 16.580 -99.200 -91.000 TYR 15 0.840 -2.739 3.883 1.589 -99.200 -91.000 TYR 25 0.840 -5.087 -5.288 13.888 -99.200 -91.000 PHE 33 1.000 0.964 1.224 -3.299 -99.200 -91.000 HIS 38 0.900 3.785 -12.989 1.339 -99.200 -91.000 HIS 41 0.900 1.996 -7.729 4.299 -99.200 -91.000 PHE 46 1.000 -3.854 -3.473 -9.563 -99.200 -91.000 TYR 70 0.840 8.575 -4.606 -13.624 -99.200 -91.000 PHE 76 1.000 11.948 8.930 -11.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA10 HIS 1 HA -0.07 -0.02 0.19 -0.75 4.63 3.97 1dqbA10 HIS 1 HB2 -0.04 -0.00 0.15 -0.04 3.26 3.34 1dqbA10 HIS 1 HB3 -0.06 0.03 0.09 -0.04 3.20 3.22 1dqbA10 HIS 1 HD2 -0.03 0.01 0.03 -0.04 6.97 6.93 1dqbA10 HIS 1 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 1dqbA10 MET 2 H 0.11 0.16 0.11 -0.55 8.47 8.30 1dqbA10 MET 2 HA -0.00 0.10 -0.32 -0.75 4.52 3.54 1dqbA10 MET 2 HB2 0.06 -0.04 0.12 -0.04 2.15 2.24 1dqbA10 MET 2 HB3 0.01 -0.04 0.23 -0.04 2.03 2.19 1dqbA10 MET 2 HG2 -0.13 0.21 0.42 -0.04 2.63 3.09 1dqbA10 MET 2 HG3 -0.06 -0.02 -0.14 -0.04 2.56 2.30 1dqbA10 MET 2 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1dqbA10 GLU 3 H -0.01 0.21 0.16 -0.55 8.60 8.42 1dqbA10 GLU 3 HA 0.10 0.25 0.04 -0.75 4.29 3.94 1dqbA10 GLU 3 HB2 -0.25 0.06 0.10 -0.04 2.09 1.96 1dqbA10 GLU 3 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 1dqbA10 GLU 3 HG2 -0.02 -0.37 0.07 -0.04 2.34 1.98 1dqbA10 GLU 3 HG3 -0.47 0.08 0.04 -0.04 2.34 1.95 1dqbA10 PRO 4 HA 0.04 0.21 0.62 -0.51 4.44 4.80 1dqbA10 PRO 4 HB2 0.10 -0.03 0.06 -0.04 2.28 2.37 1dqbA10 PRO 4 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1dqbA10 PRO 4 HG2 0.12 0.00 0.04 -0.04 2.03 2.15 1dqbA10 PRO 4 HG3 0.07 0.07 0.07 -0.04 2.03 2.19 1dqbA10 PRO 4 HD2 0.27 0.06 0.17 -0.04 3.68 4.13 1dqbA10 PRO 4 HD3 0.10 0.25 0.13 -0.04 3.65 4.09 1dqbA10 VAL 5 H -0.01 -0.13 -0.78 -0.55 8.24 6.77 1dqbA10 VAL 5 HA -0.27 -0.07 -0.04 -0.75 4.13 3.00 1dqbA10 VAL 5 HB -0.17 -0.07 0.03 -0.04 2.12 1.87 1dqbA10 VAL 5 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1dqbA10 VAL 5 HG23 -0.09 0.10 0.01 -0.04 0.95 0.92 1dqbA10 ASP 6 H 0.17 -0.22 -0.17 -0.55 8.40 7.63 1dqbA10 ASP 6 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1dqbA10 ASP 6 HB2 0.15 -0.12 0.15 -0.04 2.71 2.86 1dqbA10 ASP 6 HB3 -0.02 -0.36 0.06 -0.04 2.70 2.34 1dqbA10 PRO 7 HA -0.54 0.22 0.64 -0.51 4.44 4.24 1dqbA10 PRO 7 HB2 -0.09 -0.10 -0.02 -0.04 2.28 2.03 1dqbA10 PRO 7 HB3 0.13 0.04 0.12 -0.04 2.02 2.27 1dqbA10 PRO 7 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.04 1dqbA10 PRO 7 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1dqbA10 PRO 7 HD2 -0.03 -0.01 0.26 -0.04 3.68 3.86 1dqbA10 PRO 7 HD3 -0.02 0.24 0.10 -0.04 3.65 3.92 1dqbA10 CYS 8 H -0.16 -0.00 -0.10 -0.55 8.50 7.69 1dqbA10 CYS 8 HA -0.26 0.26 0.70 -0.75 4.58 4.52 1dqbA10 CYS 8 HB2 -0.04 0.01 0.00 -0.04 2.97 2.90 1dqbA10 CYS 8 HB3 -0.03 -0.05 0.16 -0.04 2.97 3.01 1dqbA10 PHE 9 H 0.10 -0.00 0.05 -0.55 8.34 7.94 1dqbA10 PHE 9 HA -0.07 0.08 0.18 -0.75 4.62 4.05 1dqbA10 PHE 9 HB2 -0.06 0.02 0.14 -0.04 3.15 3.21 1dqbA10 PHE 9 HB3 -0.06 -0.20 0.06 -0.04 3.06 2.81 1dqbA10 PHE 9 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.17 1dqbA10 PHE 9 HE2 -0.02 0.05 0.01 -0.04 7.38 7.37 1dqbA10 PHE 9 HZ -0.01 0.05 0.00 -0.04 7.32 7.32 1dqbA10 ARG 10 H -1.15 0.07 0.13 -0.55 8.46 6.96 1dqbA10 ARG 10 HA -0.44 0.01 0.38 -0.75 4.34 3.54 1dqbA10 ARG 10 HB2 -0.28 -0.05 0.26 -0.04 1.90 1.79 1dqbA10 ARG 10 HB3 -0.16 0.13 0.07 -0.04 1.80 1.80 1dqbA10 ARG 10 HG2 -0.31 -0.00 0.16 -0.04 1.67 1.48 1dqbA10 ARG 10 HG3 -0.25 -0.11 0.10 -0.04 1.67 1.37 1dqbA10 ARG 10 HD2 -0.09 0.05 0.02 -0.04 3.22 3.15 1dqbA10 ARG 10 HD3 -0.12 -0.00 0.05 -0.04 3.22 3.11 1dqbA10 ALA 11 H -0.08 -0.26 -0.70 -0.55 8.40 6.82 1dqbA10 ALA 11 HA -0.05 0.13 0.04 -0.75 4.34 3.70 1dqbA10 ALA 11 HB3 -0.01 -0.10 -0.12 -0.04 1.41 1.14 1dqbA10 ASN 12 H 0.07 0.14 0.06 -0.55 8.53 8.26 1dqbA10 ASN 12 HA -0.01 0.33 0.88 -0.75 4.76 5.21 1dqbA10 ASN 12 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1dqbA10 ASN 12 HB3 -0.04 -0.03 0.18 -0.04 2.79 2.86 1dqbA10 ASN 12 HD21 -0.07 -0.05 0.03 -0.04 7.03 6.90 1dqbA10 ASN 12 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.65 1dqbA10 CYS 13 H 0.07 -0.04 -0.20 -0.55 8.50 7.78 1dqbA10 CYS 13 HA 0.12 -0.02 0.44 -0.75 4.58 4.37 1dqbA10 CYS 13 HB2 0.05 0.03 -0.12 -0.04 2.97 2.88 1dqbA10 CYS 13 HB3 0.10 -0.06 -0.84 -0.04 2.97 2.13 1dqbA10 GLU 14 H 0.17 0.38 0.45 -0.55 8.60 9.06 1dqbA10 GLU 14 HA 0.10 -0.00 0.62 -0.75 4.29 4.25 1dqbA10 GLU 14 HB2 0.25 0.05 0.24 -0.04 2.09 2.60 1dqbA10 GLU 14 HB3 0.15 -0.27 0.33 -0.04 1.99 2.15 1dqbA10 GLU 14 HG2 0.20 0.38 0.09 -0.04 2.34 2.98 1dqbA10 GLU 14 HG3 0.19 -0.15 -0.10 -0.04 2.34 2.25 1dqbA10 TYR 15 H 0.17 0.12 -0.13 -0.55 8.29 7.90 1dqbA10 TYR 15 HA -0.12 0.18 0.68 -0.75 4.56 4.55 1dqbA10 TYR 15 HB2 -0.09 0.05 -0.08 -0.04 3.06 2.91 1dqbA10 TYR 15 HB3 -0.04 -0.09 -0.44 -0.04 2.98 2.37 1dqbA10 TYR 15 HD2 -0.27 -0.06 -0.06 -0.04 7.15 6.72 1dqbA10 TYR 15 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.58 1dqbA10 GLN 16 H 0.49 -0.01 -0.14 -0.55 8.47 8.26 1dqbA10 GLN 16 HA 0.02 0.39 0.81 -0.75 4.36 4.83 1dqbA10 GLN 16 HB2 -0.02 0.02 -0.03 -0.04 2.15 2.09 1dqbA10 GLN 16 HB3 0.11 0.03 0.07 -0.04 2.02 2.18 1dqbA10 GLN 16 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 1dqbA10 GLN 16 HG3 -0.05 0.15 -0.02 -0.04 2.39 2.43 1dqbA10 GLN 16 HE21 -0.09 0.04 -0.05 -0.04 6.97 6.83 1dqbA10 GLN 16 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1dqbA10 CYS 17 H 0.06 0.14 0.10 -0.55 8.50 8.25 1dqbA10 CYS 17 HA 0.08 0.28 0.39 -0.75 4.58 4.57 1dqbA10 CYS 17 HB2 0.01 -0.01 -0.21 -0.04 2.97 2.72 1dqbA10 CYS 17 HB3 0.01 0.12 -0.02 -0.04 2.97 3.04 1dqbA10 GLN 18 H 0.08 0.04 -0.06 -0.55 8.47 7.99 1dqbA10 GLN 18 HA 0.05 0.27 -0.10 -0.75 4.36 3.83 1dqbA10 GLN 18 HB2 0.05 -0.03 0.00 -0.04 2.15 2.13 1dqbA10 GLN 18 HB3 0.07 -0.27 -0.28 -0.04 2.02 1.49 1dqbA10 GLN 18 HG2 0.04 0.03 -0.20 -0.04 2.40 2.22 1dqbA10 GLN 18 HG3 0.04 0.17 0.07 -0.04 2.39 2.62 1dqbA10 GLN 18 HE21 0.03 0.13 0.19 -0.04 6.97 7.29 1dqbA10 GLN 18 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.59 1dqbA10 PRO 19 HA 0.20 0.01 0.36 -0.51 4.44 4.51 1dqbA10 PRO 19 HB2 0.06 0.17 -0.27 -0.04 2.28 2.19 1dqbA10 PRO 19 HB3 0.09 0.00 0.08 -0.04 2.02 2.16 1dqbA10 PRO 19 HG2 0.03 0.10 0.03 -0.04 2.03 2.14 1dqbA10 PRO 19 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1dqbA10 PRO 19 HD2 0.03 0.17 -0.01 -0.04 3.68 3.83 1dqbA10 PRO 19 HD3 0.02 0.13 -0.31 -0.04 3.65 3.45 1dqbA10 LEU 20 H 0.08 0.05 -0.04 -0.55 8.37 7.92 1dqbA10 LEU 20 HA 0.03 0.19 0.46 -0.75 4.35 4.28 1dqbA10 LEU 20 HB2 0.03 -0.37 0.15 -0.04 1.64 1.41 1dqbA10 LEU 20 HB3 0.01 0.22 -0.09 -0.04 1.64 1.74 1dqbA10 LEU 20 HG 0.03 -0.16 0.15 -0.04 1.64 1.62 1dqbA10 LEU 20 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.85 1dqbA10 LEU 20 HD23 0.02 0.05 0.02 -0.04 0.89 0.93 1dqbA10 ASN 21 H 0.10 -0.10 0.08 -0.55 8.53 8.06 1dqbA10 ASN 21 HA 0.07 -0.06 0.48 -0.75 4.76 4.50 1dqbA10 ASN 21 HB2 0.04 -0.00 0.09 -0.04 2.88 2.98 1dqbA10 ASN 21 HB3 0.06 -0.04 0.05 -0.04 2.79 2.83 1dqbA10 ASN 21 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1dqbA10 ASN 21 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1dqbA10 GLN 22 H 0.03 0.13 0.03 -0.55 8.47 8.11 1dqbA10 GLN 22 HA 0.02 0.09 0.29 -0.75 4.36 4.00 1dqbA10 GLN 22 HB2 0.02 -0.25 -0.95 -0.04 2.15 0.93 1dqbA10 GLN 22 HB3 0.00 0.08 -0.45 -0.04 2.02 1.62 1dqbA10 GLN 22 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 1dqbA10 GLN 22 HG3 0.01 0.26 0.18 -0.04 2.39 2.81 1dqbA10 GLN 22 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1dqbA10 GLN 22 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1dqbA10 THR 23 H 0.07 0.08 0.14 -0.55 8.28 8.02 1dqbA10 THR 23 HA 0.05 -0.10 0.10 -0.75 4.39 3.69 1dqbA10 THR 23 HB 0.21 -0.25 0.13 -0.04 4.32 4.37 1dqbA10 THR 23 HG23 0.19 0.04 0.12 -0.04 1.22 1.53 1dqbA10 SER 24 H -0.03 0.06 -0.02 -0.55 8.46 7.92 1dqbA10 SER 24 HA -0.20 0.26 -0.41 -0.75 4.49 3.39 1dqbA10 SER 24 HB2 -0.09 -0.04 0.12 -0.04 3.95 3.91 1dqbA10 SER 24 HB3 -0.16 0.07 -0.13 -0.04 3.93 3.68 1dqbA10 TYR 25 H 0.01 -0.23 0.22 -0.55 8.29 7.73 1dqbA10 TYR 25 HA 0.01 -0.56 0.42 -0.75 4.56 3.67 1dqbA10 TYR 25 HB2 0.02 0.31 0.47 -0.04 3.06 3.82 1dqbA10 TYR 25 HB3 0.02 -0.28 0.18 -0.04 2.98 2.85 1dqbA10 TYR 25 HD2 0.02 -0.12 -0.18 -0.04 7.15 6.83 1dqbA10 TYR 25 HE2 0.01 -0.13 0.05 -0.04 6.85 6.74 1dqbA10 LEU 26 H 0.18 -0.09 -0.05 -0.55 8.37 7.86 1dqbA10 LEU 26 HA 0.05 0.28 0.27 -0.75 4.35 4.20 1dqbA10 LEU 26 HB2 0.02 0.09 -0.02 -0.04 1.64 1.69 1dqbA10 LEU 26 HB3 0.05 -0.23 -0.10 -0.04 1.64 1.32 1dqbA10 LEU 26 HG 0.06 -0.10 -0.17 -0.04 1.64 1.39 1dqbA10 LEU 26 HD13 0.02 0.07 -0.06 -0.04 0.93 0.92 1dqbA10 LEU 26 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 1dqbA10 CYS 27 H 0.06 0.15 0.10 -0.55 8.50 8.26 1dqbA10 CYS 27 HA 0.10 -0.04 0.23 -0.75 4.58 4.12 1dqbA10 CYS 27 HB2 0.11 -0.19 -0.03 -0.04 2.97 2.83 1dqbA10 CYS 27 HB3 0.12 0.14 -0.03 -0.04 2.97 3.16 1dqbA10 VAL 28 H 0.10 0.48 0.01 -0.55 8.24 8.28 1dqbA10 VAL 28 HA -0.01 0.02 0.29 -0.75 4.13 3.68 1dqbA10 VAL 28 HB 0.15 -0.05 -0.20 -0.04 2.12 1.98 1dqbA10 VAL 28 HG13 -0.07 0.01 -0.01 -0.04 0.97 0.85 1dqbA10 VAL 28 HG23 0.14 -0.03 -0.65 -0.04 0.95 0.36 1dqbA10 CYS 29 H -0.15 0.10 0.15 -0.55 8.50 8.05 1dqbA10 CYS 29 HA -0.02 0.26 0.96 -0.75 4.58 5.03 1dqbA10 CYS 29 HB2 -0.08 -0.04 0.08 -0.04 2.97 2.90 1dqbA10 CYS 29 HB3 0.05 0.12 -0.41 -0.04 2.97 2.69 1dqbA10 ALA 30 H -0.32 -0.13 0.20 -0.55 8.40 7.61 1dqbA10 ALA 30 HA -0.28 -0.02 0.47 -0.75 4.34 3.74 1dqbA10 ALA 30 HB3 -1.30 0.02 -0.19 -0.04 1.41 -0.10 1dqbA10 GLU 31 H -0.07 0.17 0.17 -0.55 8.60 8.32 1dqbA10 GLU 31 HA -0.02 0.12 -0.01 -0.75 4.29 3.63 1dqbA10 GLU 31 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1dqbA10 GLU 31 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 1dqbA10 GLU 31 HG2 0.08 -0.03 -0.19 -0.04 2.34 2.15 1dqbA10 GLU 31 HG3 0.08 -0.00 -0.10 -0.04 2.34 2.28 1dqbA10 GLY 32 H 0.13 0.05 0.51 -0.55 8.43 8.57 1dqbA10 GLY 32 HA2 0.18 0.03 0.58 -0.51 4.01 4.29 1dqbA10 GLY 32 HA3 0.43 0.02 0.35 -0.51 4.01 4.30 1dqbA10 PHE 33 H 0.25 0.11 -1.23 -0.55 8.34 6.91 1dqbA10 PHE 33 HA 0.13 -0.21 0.47 -0.75 4.62 4.26 1dqbA10 PHE 33 HB2 -0.05 0.47 -0.28 -0.04 3.15 3.25 1dqbA10 PHE 33 HB3 0.02 -0.10 -0.21 -0.04 3.06 2.72 1dqbA10 PHE 33 HD2 0.08 0.04 -0.35 -0.04 7.28 7.01 1dqbA10 PHE 33 HE2 0.08 0.05 -0.00 -0.04 7.38 7.47 1dqbA10 PHE 33 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.31 1dqbA10 ALA 34 H 0.10 0.02 -0.02 -0.55 8.40 7.96 1dqbA10 ALA 34 HA -0.03 -0.01 0.41 -0.75 4.34 3.95 1dqbA10 ALA 34 HB3 -0.25 0.01 -0.16 -0.04 1.41 0.96 1dqbA10 PRO 35 HA -0.00 -0.24 0.17 -0.51 4.44 3.85 1dqbA10 PRO 35 HB2 -0.06 0.55 0.06 -0.04 2.28 2.79 1dqbA10 PRO 35 HB3 -0.08 -0.31 0.17 -0.04 2.02 1.77 1dqbA10 PRO 35 HG2 -0.05 0.15 0.14 -0.04 2.03 2.22 1dqbA10 PRO 35 HG3 -0.06 -0.06 0.13 -0.04 2.03 2.00 1dqbA10 PRO 35 HD2 -0.10 0.18 -0.08 -0.04 3.68 3.64 1dqbA10 PRO 35 HD3 -0.09 0.02 0.07 -0.04 3.65 3.61 1dqbA10 ILE 36 H 0.03 -0.15 -0.12 -0.55 8.25 7.46 1dqbA10 ILE 36 HA 0.04 0.08 0.45 -0.75 4.18 3.99 1dqbA10 ILE 36 HB 0.04 0.07 0.04 -0.04 1.89 1.99 1dqbA10 ILE 36 HG12 0.11 0.03 -0.21 -0.04 1.49 1.38 1dqbA10 ILE 36 HG13 0.10 -0.04 -0.13 -0.04 1.21 1.10 1dqbA10 ILE 36 HG23 -0.02 -0.06 -0.38 -0.04 0.93 0.44 1dqbA10 ILE 36 HD13 0.07 0.05 -0.37 -0.04 0.88 0.59 1dqbA10 PRO 37 HA 0.06 0.10 0.43 -0.51 4.44 4.52 1dqbA10 PRO 37 HB2 0.11 -0.01 -0.08 -0.04 2.28 2.26 1dqbA10 PRO 37 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 1dqbA10 PRO 37 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 1dqbA10 PRO 37 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1dqbA10 PRO 37 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 1dqbA10 PRO 37 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 1dqbA10 HIS 38 H 0.17 0.02 0.06 -0.55 8.41 8.13 1dqbA10 HIS 38 HA 0.01 0.02 0.25 -0.75 4.63 4.16 1dqbA10 HIS 38 HB2 0.04 0.06 0.17 -0.04 3.26 3.48 1dqbA10 HIS 38 HB3 0.03 -0.00 0.13 -0.04 3.20 3.31 1dqbA10 HIS 38 HD2 0.03 -0.03 -1.07 -0.04 6.97 5.86 1dqbA10 HIS 38 HE1 0.09 0.03 -0.04 -0.04 7.75 7.78 1dqbA10 GLU 39 H -0.65 -0.01 0.13 -0.55 8.60 7.53 1dqbA10 GLU 39 HA -0.03 -0.03 0.07 -0.75 4.29 3.55 1dqbA10 GLU 39 HB2 -0.23 -0.09 -0.15 -0.04 2.09 1.57 1dqbA10 GLU 39 HB3 0.18 0.35 0.16 -0.04 1.99 2.64 1dqbA10 GLU 39 HG2 -0.85 -0.13 0.10 -0.04 2.34 1.42 1dqbA10 GLU 39 HG3 -0.07 0.03 -0.00 -0.04 2.34 2.25 1dqbA10 PRO 40 HA -0.07 0.09 0.06 -0.51 4.44 4.01 1dqbA10 PRO 40 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1dqbA10 PRO 40 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.12 1dqbA10 PRO 40 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 1dqbA10 PRO 40 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1dqbA10 PRO 40 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 1dqbA10 PRO 40 HD3 -0.00 0.13 -0.33 -0.04 3.65 3.42 1dqbA10 HIS 41 H -0.32 0.07 0.10 -0.55 8.41 7.71 1dqbA10 HIS 41 HA 0.02 -0.03 -0.07 -0.75 4.63 3.80 1dqbA10 HIS 41 HB2 0.02 -0.00 0.25 -0.04 3.26 3.50 1dqbA10 HIS 41 HB3 -0.01 0.17 0.17 -0.04 3.20 3.49 1dqbA10 HIS 41 HD2 0.02 0.02 -0.09 -0.04 6.97 6.88 1dqbA10 HIS 41 HE1 -0.36 -0.06 -0.13 -0.04 7.75 7.15 1dqbA10 ARG 42 H -0.06 0.14 0.12 -0.55 8.46 8.11 1dqbA10 ARG 42 HA -0.98 0.21 -0.29 -0.75 4.34 2.52 1dqbA10 ARG 42 HB2 -0.23 -0.09 0.17 -0.04 1.90 1.70 1dqbA10 ARG 42 HB3 -0.19 0.15 -0.06 -0.04 1.80 1.66 1dqbA10 ARG 42 HG2 -0.61 0.06 -0.27 -0.04 1.67 0.80 1dqbA10 ARG 42 HG3 -1.13 -0.12 -0.37 -0.04 1.67 0.00 1dqbA10 ARG 42 HD2 -0.14 0.31 -0.18 -0.04 3.22 3.17 1dqbA10 ARG 42 HD3 -0.22 0.10 -0.77 -0.04 3.22 2.28 1dqbA10 CYS 43 H -0.04 -0.01 0.18 -0.55 8.50 8.09 1dqbA10 CYS 43 HA 0.10 -0.25 0.38 -0.75 4.58 4.06 1dqbA10 CYS 43 HB2 0.46 0.15 -0.04 -0.04 2.97 3.50 1dqbA10 CYS 43 HB3 0.20 -0.08 -0.24 -0.04 2.97 2.82 1dqbA10 GLN 44 H 0.05 -0.06 -0.02 -0.55 8.47 7.90 1dqbA10 GLN 44 HA 0.19 0.27 1.01 -0.75 4.36 5.08 1dqbA10 GLN 44 HB2 0.11 0.24 -0.16 -0.04 2.15 2.30 1dqbA10 GLN 44 HB3 0.04 -0.12 0.02 -0.04 2.02 1.92 1dqbA10 GLN 44 HG2 0.01 -0.05 -0.31 -0.04 2.40 2.01 1dqbA10 GLN 44 HG3 0.08 0.14 -0.09 -0.04 2.39 2.48 1dqbA10 GLN 44 HE21 0.12 0.11 -0.04 -0.04 6.97 7.13 1dqbA10 GLN 44 HE22 0.13 -0.05 -0.07 -0.04 7.69 7.66 1dqbA10 MET 45 H -0.20 0.29 -0.04 -0.55 8.47 7.97 1dqbA10 MET 45 HA -1.77 -0.01 -0.09 -0.75 4.52 1.88 1dqbA10 MET 45 HB2 -1.56 0.00 0.01 -0.04 2.15 0.56 1dqbA10 MET 45 HB3 -0.67 0.08 -0.06 -0.04 2.03 1.35 1dqbA10 MET 45 HG2 -0.22 -0.11 0.05 -0.04 2.63 2.31 1dqbA10 MET 45 HG3 -0.31 0.12 0.14 -0.04 2.56 2.46 1dqbA10 MET 45 HE3 -0.24 0.08 0.00 -0.04 2.10 1.90 1dqbA10 PHE 46 H -0.37 0.61 0.38 -0.55 8.34 8.41 1dqbA10 PHE 46 HA -0.18 0.08 -0.23 -0.75 4.62 3.54 1dqbA10 PHE 46 HB2 -0.08 -0.16 0.02 -0.04 3.15 2.88 1dqbA10 PHE 46 HB3 -0.12 0.24 -0.20 -0.04 3.06 2.94 1dqbA10 PHE 46 HD2 -0.06 0.17 -0.03 -0.04 7.28 7.31 1dqbA10 PHE 46 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 1dqbA10 PHE 46 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1dqbA10 CYS 47 H -0.34 0.03 -0.48 -0.55 8.50 7.16 1dqbA10 CYS 47 HA -1.22 0.06 -0.22 -0.75 4.58 2.45 1dqbA10 CYS 47 HB2 -0.25 -0.00 0.03 -0.04 2.97 2.71 1dqbA10 CYS 47 HB3 -0.27 -0.24 -0.09 -0.04 2.97 2.33 1dqbA10 ASN 48 H -0.74 0.06 -0.05 -0.55 8.53 7.25 1dqbA10 ASN 48 HA -0.30 0.12 0.90 -0.75 4.76 4.73 1dqbA10 ASN 48 HB2 -0.19 -0.06 0.13 -0.04 2.88 2.72 1dqbA10 ASN 48 HB3 -0.32 0.29 -0.17 -0.04 2.79 2.56 1dqbA10 ASN 48 HD21 0.24 0.07 0.08 -0.04 7.03 7.38 1dqbA10 ASN 48 HD22 -0.02 0.06 0.09 -0.04 7.74 7.84 1dqbA10 GLN 49 H -0.22 -0.05 0.04 -0.55 8.47 7.69 1dqbA10 GLN 49 HA -0.09 0.09 -0.03 -0.75 4.36 3.58 1dqbA10 GLN 49 HB2 -0.05 0.30 0.53 -0.04 2.15 2.89 1dqbA10 GLN 49 HB3 -0.07 -0.08 0.17 -0.04 2.02 2.01 1dqbA10 GLN 49 HG2 -0.03 -0.04 -0.06 -0.04 2.40 2.23 1dqbA10 GLN 49 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.26 1dqbA10 GLN 49 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 1dqbA10 GLN 49 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1dqbA10 THR 50 H -0.04 0.17 0.04 -0.55 8.28 7.90 1dqbA10 THR 50 HA -0.11 -0.04 0.09 -0.75 4.39 3.57 1dqbA10 THR 50 HB -0.05 0.03 0.05 -0.04 4.32 4.32 1dqbA10 THR 50 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.23 1dqbA10 ALA 51 H -0.09 0.56 -0.72 -0.55 8.40 7.61 1dqbA10 ALA 51 HA -0.15 0.02 0.07 -0.75 4.34 3.53 1dqbA10 ALA 51 HB3 -0.21 -0.08 -0.37 -0.04 1.41 0.71 1dqbA10 CYS 52 H -0.14 -0.00 -0.20 -0.55 8.50 7.61 1dqbA10 CYS 52 HA -0.04 0.22 -0.29 -0.75 4.58 3.71 1dqbA10 CYS 52 HB2 -0.06 -0.13 -0.29 -0.04 2.97 2.44 1dqbA10 CYS 52 HB3 -0.02 0.11 0.07 -0.04 2.97 3.09 1dqbA10 PRO 53 HA 0.00 0.06 -0.28 -0.51 4.44 3.71 1dqbA10 PRO 53 HB2 0.03 0.29 -0.06 -0.04 2.28 2.49 1dqbA10 PRO 53 HB3 0.02 -0.14 0.07 -0.04 2.02 1.92 1dqbA10 PRO 53 HG2 0.04 0.34 0.05 -0.04 2.03 2.42 1dqbA10 PRO 53 HG3 0.03 -0.21 0.15 -0.04 2.03 1.96 1dqbA10 PRO 53 HD2 0.02 0.16 -0.27 -0.04 3.68 3.55 1dqbA10 PRO 53 HD3 0.01 -0.27 -0.40 -0.04 3.65 2.94 1dqbA10 ALA 54 H 0.02 0.12 0.43 -0.55 8.40 8.43 1dqbA10 ALA 54 HA 0.08 -0.06 0.03 -0.75 4.34 3.63 1dqbA10 ALA 54 HB3 0.10 0.08 0.11 -0.04 1.41 1.66 1dqbA10 ASP 55 H 0.09 0.10 -0.04 -0.55 8.40 8.00 1dqbA10 ASP 55 HA 0.05 0.06 0.28 -0.75 4.63 4.26 1dqbA10 ASP 55 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 1dqbA10 ASP 55 HB3 0.02 0.06 -0.40 -0.04 2.70 2.34 1dqbA10 CYS 56 H 0.08 -0.07 -0.70 -0.55 8.50 7.27 1dqbA10 CYS 56 HA 0.07 0.06 0.42 -0.75 4.58 4.38 1dqbA10 CYS 56 HB2 0.09 0.02 0.05 -0.04 2.97 3.09 1dqbA10 CYS 56 HB3 0.10 -0.14 0.02 -0.04 2.97 2.90 1dqbA10 ASP 57 H 0.07 0.04 -0.02 -0.55 8.40 7.94 1dqbA10 ASP 57 HA 0.04 0.06 0.21 -0.75 4.63 4.19 1dqbA10 ASP 57 HB2 0.05 0.04 0.01 -0.04 2.71 2.77 1dqbA10 ASP 57 HB3 0.04 -0.08 -0.20 -0.04 2.70 2.43 1dqbA10 PRO 58 HA 0.02 0.19 0.65 -0.51 4.44 4.79 1dqbA10 PRO 58 HB2 0.01 -0.02 0.10 -0.04 2.28 2.34 1dqbA10 PRO 58 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1dqbA10 PRO 58 HG2 0.02 -0.03 0.13 -0.04 2.03 2.11 1dqbA10 PRO 58 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1dqbA10 PRO 58 HD2 0.03 -0.01 0.21 -0.04 3.68 3.87 1dqbA10 PRO 58 HD3 0.03 0.25 0.05 -0.04 3.65 3.93 1dqbA10 ASN 59 H 0.02 0.10 0.01 -0.55 8.53 8.11 1dqbA10 ASN 59 HA 0.01 0.11 -0.16 -0.75 4.76 3.97 1dqbA10 ASN 59 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 1dqbA10 ASN 59 HB3 0.02 -0.00 0.12 -0.04 2.79 2.88 1dqbA10 ASN 59 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 1dqbA10 ASN 59 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1dqbA10 THR 60 H 0.02 -0.00 0.09 -0.55 8.28 7.84 1dqbA10 THR 60 HA 0.03 0.27 0.32 -0.75 4.39 4.26 1dqbA10 THR 60 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1dqbA10 THR 60 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1dqbA10 GLN 61 H 0.05 0.39 -0.42 -0.55 8.47 7.94 1dqbA10 GLN 61 HA 0.05 -0.10 -0.11 -0.75 4.36 3.45 1dqbA10 GLN 61 HB2 0.10 0.09 0.02 -0.04 2.15 2.32 1dqbA10 GLN 61 HB3 0.08 0.26 -0.10 -0.04 2.02 2.22 1dqbA10 GLN 61 HG2 0.14 0.00 0.13 -0.04 2.40 2.63 1dqbA10 GLN 61 HG3 0.19 -0.01 0.09 -0.04 2.39 2.62 1dqbA10 GLN 61 HE21 0.31 -0.03 0.04 -0.04 6.97 7.25 1dqbA10 GLN 61 HE22 0.09 0.08 -0.02 -0.04 7.69 7.81 1dqbA10 ALA 62 H 0.04 0.14 -0.72 -0.55 8.40 7.31 1dqbA10 ALA 62 HA 0.03 0.12 0.57 -0.75 4.34 4.31 1dqbA10 ALA 62 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1dqbA10 SER 63 H 0.05 0.45 -0.27 -0.55 8.46 8.14 1dqbA10 SER 63 HA 0.07 0.09 0.59 -0.75 4.49 4.49 1dqbA10 SER 63 HB2 0.08 0.01 -0.04 -0.04 3.95 3.95 1dqbA10 SER 63 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.82 1dqbA10 CYS 64 H 0.04 0.22 0.15 -0.55 8.50 8.36 1dqbA10 CYS 64 HA 0.12 -0.06 -0.04 -0.75 4.58 3.85 1dqbA10 CYS 64 HB2 0.06 0.21 0.50 -0.04 2.97 3.70 1dqbA10 CYS 64 HB3 0.04 0.23 0.12 -0.04 2.97 3.32 1dqbA10 GLU 65 H 0.07 0.02 0.17 -0.55 8.60 8.31 1dqbA10 GLU 65 HA 0.07 0.23 -0.07 -0.75 4.29 3.77 1dqbA10 GLU 65 HB2 0.28 -0.10 0.02 -0.04 2.09 2.24 1dqbA10 GLU 65 HB3 0.42 -0.04 0.02 -0.04 1.99 2.34 1dqbA10 GLU 65 HG2 0.19 0.06 0.08 -0.04 2.34 2.63 1dqbA10 GLU 65 HG3 0.11 0.03 -0.06 -0.04 2.34 2.38 1dqbA10 CYS 66 H -0.01 0.00 0.16 -0.55 8.50 8.11 1dqbA10 CYS 66 HA -0.15 -0.08 0.11 -0.75 4.58 3.70 1dqbA10 CYS 66 HB2 -0.07 0.12 0.04 -0.04 2.97 3.02 1dqbA10 CYS 66 HB3 -0.16 0.03 0.13 -0.04 2.97 2.92 1dqbA10 PRO 67 HA 0.02 0.11 0.43 -0.51 4.44 4.49 1dqbA10 PRO 67 HB2 0.01 -0.07 -0.06 -0.04 2.28 2.11 1dqbA10 PRO 67 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1dqbA10 PRO 67 HG2 -0.20 -0.04 0.05 -0.04 2.03 1.80 1dqbA10 PRO 67 HG3 -0.12 0.27 0.10 -0.04 2.03 2.24 1dqbA10 PRO 67 HD2 -0.19 -0.02 0.19 -0.04 3.68 3.62 1dqbA10 PRO 67 HD3 -0.18 0.27 0.28 -0.04 3.65 3.97 1dqbA10 GLU 68 H 0.07 0.06 0.08 -0.55 8.60 8.26 1dqbA10 GLU 68 HA 0.05 0.05 0.17 -0.75 4.29 3.80 1dqbA10 GLU 68 HB2 0.08 0.09 -0.31 -0.04 2.09 1.92 1dqbA10 GLU 68 HB3 0.03 -0.02 0.01 -0.04 1.99 1.98 1dqbA10 GLU 68 HG2 0.07 -0.07 0.07 -0.04 2.34 2.36 1dqbA10 GLU 68 HG3 0.05 0.06 -0.01 -0.04 2.34 2.39 1dqbA10 GLY 69 H 0.03 0.10 -0.03 -0.55 8.43 7.98 1dqbA10 GLY 69 HA2 0.03 0.19 -0.04 -0.51 4.01 3.67 1dqbA10 GLY 69 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 1dqbA10 TYR 70 H 0.14 0.76 -0.39 -0.55 8.29 8.26 1dqbA10 TYR 70 HA -0.02 -0.05 0.31 -0.75 4.56 4.05 1dqbA10 TYR 70 HB2 -0.04 0.32 0.05 -0.04 3.06 3.36 1dqbA10 TYR 70 HB3 -0.04 -0.16 -0.05 -0.04 2.98 2.69 1dqbA10 TYR 70 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 1dqbA10 TYR 70 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1dqbA10 ILE 71 H -0.24 0.11 -0.05 -0.55 8.25 7.52 1dqbA10 ILE 71 HA -0.02 0.06 -0.65 -0.75 4.18 2.82 1dqbA10 ILE 71 HB -0.16 0.20 0.44 -0.04 1.89 2.34 1dqbA10 ILE 71 HG12 -0.04 -0.02 -0.15 -0.04 1.49 1.23 1dqbA10 ILE 71 HG13 -0.05 0.09 -0.09 -0.04 1.21 1.12 1dqbA10 ILE 71 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1dqbA10 ILE 71 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.76 1dqbA10 LEU 72 H -0.02 0.13 -0.13 -0.55 8.37 7.81 1dqbA10 LEU 72 HA 0.01 -0.01 0.06 -0.75 4.35 3.66 1dqbA10 LEU 72 HB2 -0.12 0.02 0.08 -0.04 1.64 1.58 1dqbA10 LEU 72 HB3 -0.15 0.02 0.08 -0.04 1.64 1.54 1dqbA10 LEU 72 HG -0.28 0.09 -0.03 -0.04 1.64 1.37 1dqbA10 LEU 72 HD13 -0.80 0.01 -0.11 -0.04 0.93 -0.01 1dqbA10 LEU 72 HD23 -0.07 0.00 -0.31 -0.04 0.89 0.47 1dqbA10 ASP 73 H 0.05 0.07 0.08 -0.55 8.40 8.05 1dqbA10 ASP 73 HA 0.07 0.28 0.60 -0.75 4.63 4.83 1dqbA10 ASP 73 HB2 0.23 0.05 -0.15 -0.04 2.71 2.80 1dqbA10 ASP 73 HB3 0.16 -0.08 -0.05 -0.04 2.70 2.69 1dqbA10 ASP 74 H 0.08 0.18 0.09 -0.55 8.40 8.20 1dqbA10 ASP 74 HA 0.06 0.07 0.11 -0.75 4.63 4.12 1dqbA10 ASP 74 HB2 0.03 0.04 0.24 -0.04 2.71 2.98 1dqbA10 ASP 74 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 1dqbA10 GLY 75 H 0.14 0.13 -0.59 -0.55 8.43 7.56 1dqbA10 GLY 75 HA2 0.08 0.03 0.17 -0.51 4.01 3.78 1dqbA10 GLY 75 HA3 0.08 0.27 0.79 -0.51 4.01 4.64 1dqbA10 PHE 76 H 0.19 0.35 0.15 -0.55 8.34 8.48 1dqbA10 PHE 76 HA 0.02 0.02 0.16 -0.75 4.62 4.07 1dqbA10 PHE 76 HB2 0.02 0.05 -0.09 -0.04 3.15 3.09 1dqbA10 PHE 76 HB3 0.02 0.00 0.25 -0.04 3.06 3.29 1dqbA10 PHE 76 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 1dqbA10 PHE 76 HE2 0.01 -0.02 0.00 -0.04 7.38 7.34 1dqbA10 PHE 76 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1dqbA10 ILE 77 H 0.08 0.36 0.22 -0.55 8.25 8.37 1dqbA10 ILE 77 HA 0.09 -0.02 -0.04 -0.75 4.18 3.45 1dqbA10 ILE 77 HB 0.05 0.24 -0.05 -0.04 1.89 2.09 1dqbA10 ILE 77 HG12 -0.02 -0.17 -0.16 -0.04 1.49 1.09 1dqbA10 ILE 77 HG13 0.01 -0.08 0.14 -0.04 1.21 1.24 1dqbA10 ILE 77 HG23 -0.01 -0.05 -0.14 -0.04 0.93 0.68 1dqbA10 ILE 77 HD13 -0.04 -0.08 -0.18 -0.04 0.88 0.53 1dqbA10 CYS 78 H 0.03 0.08 0.07 -0.55 8.50 8.13 1dqbA10 CYS 78 HA -0.05 -0.06 -0.12 -0.75 4.58 3.60 1dqbA10 CYS 78 HB2 0.00 0.06 0.40 -0.04 2.97 3.40 1dqbA10 CYS 78 HB3 -0.09 -0.12 0.13 -0.04 2.97 2.85 1dqbA10 THR 79 H 0.08 0.04 0.10 -0.55 8.28 7.95 1dqbA10 THR 79 HA -0.03 0.05 0.28 -0.75 4.39 3.93 1dqbA10 THR 79 HB 0.47 0.02 0.13 -0.04 4.32 4.89 1dqbA10 THR 79 HG23 0.25 0.04 0.15 -0.04 1.22 1.62 1dqbA10 ASP 80 H -0.03 0.02 -0.17 -0.55 8.40 7.68 1dqbA10 ASP 80 HA 0.10 0.04 -0.30 -0.75 4.63 3.71 1dqbA10 ASP 80 HB2 0.03 0.07 0.39 -0.04 2.71 3.15 1dqbA10 ASP 80 HB3 0.04 -0.33 0.06 -0.04 2.70 2.43 1dqbA10 ILE 81 H 0.00 0.03 0.04 -0.55 8.25 7.77 1dqbA10 ILE 81 HA 0.03 0.04 0.25 -0.75 4.18 3.75 1dqbA10 ILE 81 HB 0.03 0.02 0.14 -0.04 1.89 2.03 1dqbA10 ILE 81 HG12 0.04 0.02 -0.23 -0.04 1.49 1.29 1dqbA10 ILE 81 HG13 0.03 -0.13 -0.00 -0.04 1.21 1.07 1dqbA10 ILE 81 HG23 0.13 0.07 0.13 -0.04 0.93 1.22 1dqbA10 ILE 81 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1dqbA10 ASP 82 H 0.05 0.18 -0.17 -0.55 8.40 7.91 1dqbA10 ASP 82 HA 0.04 0.05 -0.49 -0.75 4.63 3.46 1dqbA10 ASP 82 HB2 0.04 0.03 0.30 -0.04 2.71 3.04 1dqbA10 ASP 82 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 1dqbA10 GLU 83 H 0.03 0.04 -0.08 -0.55 8.60 8.04 1dqbA10 GLU 83 HA 0.02 0.19 0.25 -0.75 4.29 3.99 1dqbA10 GLU 83 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1dqbA10 GLU 83 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 1dqbA10 GLU 83 HG2 0.02 -0.16 0.02 -0.04 2.34 2.18 1dqbA10 GLU 83 HG3 0.01 0.02 0.03 -0.04 2.34 2.37