============================================================================= 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 -1.172 -9.505 29.201 -99.200 -91.000 PHE 9 1.000 -1.855 0.187 22.100 -99.200 -91.000 TYR 15 0.840 1.125 6.270 4.232 -99.200 -91.000 TYR 25 0.840 -5.509 -3.625 13.565 -99.200 -91.000 PHE 33 1.000 3.654 2.879 -2.146 -99.200 -91.000 HIS 38 0.900 5.991 -11.097 2.502 -99.200 -91.000 HIS 41 0.900 3.547 -5.031 6.921 -99.200 -91.000 PHE 46 1.000 -0.545 -4.096 -8.162 -99.200 -91.000 TYR 70 0.840 15.231 4.668 -7.432 -99.200 -91.000 PHE 76 1.000 2.007 11.045 -13.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqbA4 HIS 1 HA -0.01 0.06 0.24 -0.75 4.63 4.17 1dqbA4 HIS 1 HB2 -0.00 -0.04 0.09 -0.04 3.26 3.27 1dqbA4 HIS 1 HB3 -0.00 -0.02 0.19 -0.04 3.20 3.32 1dqbA4 HIS 1 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 1dqbA4 HIS 1 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.69 1dqbA4 MET 2 H -0.01 0.10 0.07 -0.55 8.47 8.08 1dqbA4 MET 2 HA 0.05 0.21 0.28 -0.75 4.52 4.30 1dqbA4 MET 2 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 1dqbA4 MET 2 HB3 0.02 -0.10 0.18 -0.04 2.03 2.09 1dqbA4 MET 2 HG2 0.03 0.02 0.10 -0.04 2.63 2.73 1dqbA4 MET 2 HG3 0.03 0.04 -0.00 -0.04 2.56 2.59 1dqbA4 MET 2 HE3 0.02 0.00 -0.02 -0.04 2.10 2.05 1dqbA4 GLU 3 H 0.02 0.14 -0.01 -0.55 8.60 8.20 1dqbA4 GLU 3 HA 0.04 0.12 -0.51 -0.75 4.29 3.18 1dqbA4 GLU 3 HB2 0.06 0.05 0.01 -0.04 2.09 2.17 1dqbA4 GLU 3 HB3 0.05 -0.00 0.04 -0.04 1.99 2.04 1dqbA4 GLU 3 HG2 0.05 -0.06 0.12 -0.04 2.34 2.41 1dqbA4 GLU 3 HG3 0.07 0.07 0.10 -0.04 2.34 2.53 1dqbA4 PRO 4 HA -0.13 0.12 0.11 -0.51 4.44 4.03 1dqbA4 PRO 4 HB2 -0.49 -0.07 -0.03 -0.04 2.28 1.64 1dqbA4 PRO 4 HB3 -0.25 0.05 0.11 -0.04 2.02 1.88 1dqbA4 PRO 4 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 1dqbA4 PRO 4 HG3 -0.09 0.06 0.07 -0.04 2.03 2.03 1dqbA4 PRO 4 HD2 0.09 0.09 -0.17 -0.04 3.68 3.65 1dqbA4 PRO 4 HD3 0.03 0.16 -0.01 -0.04 3.65 3.79 1dqbA4 VAL 5 H -0.31 0.09 -0.08 -0.55 8.24 7.39 1dqbA4 VAL 5 HA 0.01 0.27 -0.47 -0.75 4.13 3.18 1dqbA4 VAL 5 HB -0.07 -0.02 0.10 -0.04 2.12 2.09 1dqbA4 VAL 5 HG13 0.05 0.06 -0.03 -0.04 0.97 1.01 1dqbA4 VAL 5 HG23 -0.04 0.02 -0.36 -0.04 0.95 0.52 1dqbA4 ASP 6 H -0.17 0.02 0.17 -0.55 8.40 7.87 1dqbA4 ASP 6 HA -0.05 -0.23 0.38 -0.75 4.63 3.98 1dqbA4 ASP 6 HB2 -0.90 0.31 -0.50 -0.04 2.71 1.58 1dqbA4 ASP 6 HB3 -0.11 0.11 -0.28 -0.04 2.70 2.37 1dqbA4 PRO 7 HA -0.26 0.14 0.02 -0.51 4.44 3.83 1dqbA4 PRO 7 HB2 -0.08 0.01 0.18 -0.04 2.28 2.35 1dqbA4 PRO 7 HB3 0.01 -0.02 0.19 -0.04 2.02 2.16 1dqbA4 PRO 7 HG2 -0.04 -0.01 0.18 -0.04 2.03 2.13 1dqbA4 PRO 7 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 1dqbA4 PRO 7 HD2 -0.05 0.00 0.18 -0.04 3.68 3.76 1dqbA4 PRO 7 HD3 -0.04 0.25 -0.14 -0.04 3.65 3.68 1dqbA4 CYS 8 H -0.14 0.08 0.21 -0.55 8.50 8.11 1dqbA4 CYS 8 HA -0.26 0.33 0.77 -0.75 4.58 4.66 1dqbA4 CYS 8 HB2 -0.07 -0.06 0.03 -0.04 2.97 2.83 1dqbA4 CYS 8 HB3 -0.07 -0.02 0.02 -0.04 2.97 2.86 1dqbA4 PHE 9 H 0.02 -0.09 0.11 -0.55 8.34 7.82 1dqbA4 PHE 9 HA -0.10 0.04 0.49 -0.75 4.62 4.31 1dqbA4 PHE 9 HB2 -0.12 -0.10 0.24 -0.04 3.15 3.12 1dqbA4 PHE 9 HB3 -0.13 0.16 0.13 -0.04 3.06 3.18 1dqbA4 PHE 9 HD2 -0.06 0.16 0.10 -0.04 7.28 7.45 1dqbA4 PHE 9 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 1dqbA4 PHE 9 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 1dqbA4 ARG 10 H -0.79 0.09 0.19 -0.55 8.46 7.39 1dqbA4 ARG 10 HA -0.06 0.01 0.37 -0.75 4.34 3.90 1dqbA4 ARG 10 HB2 0.27 -0.10 -0.51 -0.04 1.90 1.52 1dqbA4 ARG 10 HB3 0.10 0.02 -0.11 -0.04 1.80 1.78 1dqbA4 ARG 10 HG2 0.28 0.41 0.16 -0.04 1.67 2.47 1dqbA4 ARG 10 HG3 0.12 -0.04 0.05 -0.04 1.67 1.77 1dqbA4 ARG 10 HD2 0.04 -0.02 0.09 -0.04 3.22 3.30 1dqbA4 ARG 10 HD3 0.11 -0.09 0.06 -0.04 3.22 3.25 1dqbA4 ALA 11 H -0.14 -0.06 -1.15 -0.55 8.40 6.51 1dqbA4 ALA 11 HA 0.03 0.02 -0.09 -0.75 4.34 3.56 1dqbA4 ALA 11 HB3 -0.06 -0.05 0.12 -0.04 1.41 1.38 1dqbA4 ASN 12 H 0.06 0.10 -0.03 -0.55 8.53 8.12 1dqbA4 ASN 12 HA -0.06 0.37 0.98 -0.75 4.76 5.30 1dqbA4 ASN 12 HB2 -0.20 -0.06 0.16 -0.04 2.88 2.73 1dqbA4 ASN 12 HB3 -0.07 0.10 -0.00 -0.04 2.79 2.78 1dqbA4 ASN 12 HD21 -0.12 0.02 -0.00 -0.04 7.03 6.88 1dqbA4 ASN 12 HD22 -0.39 -0.04 0.07 -0.04 7.74 7.34 1dqbA4 CYS 13 H 0.05 0.02 -0.09 -0.55 8.50 7.94 1dqbA4 CYS 13 HA 0.13 -0.11 0.42 -0.75 4.58 4.27 1dqbA4 CYS 13 HB2 0.00 0.01 0.10 -0.04 2.97 3.05 1dqbA4 CYS 13 HB3 0.08 -0.05 -0.32 -0.04 2.97 2.64 1dqbA4 GLU 14 H 0.23 0.10 -0.01 -0.55 8.60 8.37 1dqbA4 GLU 14 HA 0.21 0.04 0.42 -0.75 4.29 4.20 1dqbA4 GLU 14 HB2 0.33 -0.32 -0.00 -0.04 2.09 2.05 1dqbA4 GLU 14 HB3 0.24 -0.00 -0.13 -0.04 1.99 2.06 1dqbA4 GLU 14 HG2 0.20 0.18 -0.10 -0.04 2.34 2.57 1dqbA4 GLU 14 HG3 0.20 -0.02 -0.09 -0.04 2.34 2.39 1dqbA4 TYR 15 H 0.27 0.03 -0.08 -0.55 8.29 7.97 1dqbA4 TYR 15 HA 0.01 0.08 0.40 -0.75 4.56 4.29 1dqbA4 TYR 15 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 1dqbA4 TYR 15 HB3 0.02 0.41 0.15 -0.04 2.98 3.52 1dqbA4 TYR 15 HD2 -0.05 0.09 -0.18 -0.04 7.15 6.97 1dqbA4 TYR 15 HE2 -0.06 0.02 -0.10 -0.04 6.85 6.67 1dqbA4 GLN 16 H 0.41 0.22 -0.07 -0.55 8.47 8.48 1dqbA4 GLN 16 HA -0.09 0.39 0.37 -0.75 4.36 4.27 1dqbA4 GLN 16 HB2 -0.90 0.01 -0.13 -0.04 2.15 1.09 1dqbA4 GLN 16 HB3 -0.13 0.04 0.02 -0.04 2.02 1.90 1dqbA4 GLN 16 HG2 -0.11 -0.01 0.12 -0.04 2.40 2.36 1dqbA4 GLN 16 HG3 -0.23 0.14 -0.07 -0.04 2.39 2.19 1dqbA4 GLN 16 HE21 -0.43 0.03 -0.05 -0.04 6.97 6.48 1dqbA4 GLN 16 HE22 -0.20 -0.00 -0.02 -0.04 7.69 7.42 1dqbA4 CYS 17 H -0.03 0.15 0.11 -0.55 8.50 8.18 1dqbA4 CYS 17 HA 0.08 0.33 0.21 -0.75 4.58 4.45 1dqbA4 CYS 17 HB2 -0.02 0.06 0.01 -0.04 2.97 2.98 1dqbA4 CYS 17 HB3 -0.01 -0.05 0.06 -0.04 2.97 2.93 1dqbA4 GLN 18 H 0.10 0.07 -0.06 -0.55 8.47 8.03 1dqbA4 GLN 18 HA 0.06 0.26 -0.36 -0.75 4.36 3.56 1dqbA4 GLN 18 HB2 0.07 0.07 0.02 -0.04 2.15 2.27 1dqbA4 GLN 18 HB3 0.09 -0.43 -0.34 -0.04 2.02 1.30 1dqbA4 GLN 18 HG2 0.05 -0.11 -0.37 -0.04 2.40 1.93 1dqbA4 GLN 18 HG3 0.05 0.18 -0.04 -0.04 2.39 2.54 1dqbA4 GLN 18 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1dqbA4 GLN 18 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1dqbA4 PRO 19 HA 0.19 0.14 0.18 -0.51 4.44 4.43 1dqbA4 PRO 19 HB2 0.05 0.01 0.13 -0.04 2.28 2.42 1dqbA4 PRO 19 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 1dqbA4 PRO 19 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 1dqbA4 PRO 19 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.04 1dqbA4 PRO 19 HD2 0.03 0.16 -0.01 -0.04 3.68 3.82 1dqbA4 PRO 19 HD3 0.01 0.19 -0.36 -0.04 3.65 3.44 1dqbA4 LEU 20 H 0.09 0.18 -0.13 -0.55 8.37 7.97 1dqbA4 LEU 20 HA 0.08 0.08 0.21 -0.75 4.35 3.97 1dqbA4 LEU 20 HB2 0.20 -0.03 0.15 -0.04 1.64 1.93 1dqbA4 LEU 20 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 1dqbA4 LEU 20 HG 0.06 0.05 -0.41 -0.04 1.64 1.31 1dqbA4 LEU 20 HD13 0.10 0.04 0.02 -0.04 0.93 1.04 1dqbA4 LEU 20 HD23 0.04 0.04 -0.22 -0.04 0.89 0.72 1dqbA4 ASN 21 H 0.06 0.20 -1.25 -0.55 8.53 7.00 1dqbA4 ASN 21 HA 0.03 0.14 0.12 -0.75 4.76 4.29 1dqbA4 ASN 21 HB2 0.02 0.04 0.15 -0.04 2.88 3.05 1dqbA4 ASN 21 HB3 0.03 -0.00 0.07 -0.04 2.79 2.85 1dqbA4 ASN 21 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 1dqbA4 ASN 21 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1dqbA4 GLN 22 H 0.03 -0.08 -0.24 -0.55 8.47 7.64 1dqbA4 GLN 22 HA 0.02 0.21 -0.01 -0.75 4.36 3.82 1dqbA4 GLN 22 HB2 0.02 -0.08 0.10 -0.04 2.15 2.15 1dqbA4 GLN 22 HB3 0.01 0.04 -0.10 -0.04 2.02 1.93 1dqbA4 GLN 22 HG2 0.01 0.03 0.10 -0.04 2.40 2.50 1dqbA4 GLN 22 HG3 0.01 0.02 0.10 -0.04 2.39 2.48 1dqbA4 GLN 22 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1dqbA4 GLN 22 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1dqbA4 THR 23 H 0.03 -0.35 -0.28 -0.55 8.28 7.13 1dqbA4 THR 23 HA 0.00 0.16 -0.23 -0.75 4.39 3.56 1dqbA4 THR 23 HB 0.01 0.14 -0.41 -0.04 4.32 4.02 1dqbA4 THR 23 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 1dqbA4 SER 24 H 0.03 0.46 0.02 -0.55 8.46 8.42 1dqbA4 SER 24 HA 0.07 -0.20 0.38 -0.75 4.49 3.98 1dqbA4 SER 24 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 1dqbA4 SER 24 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1dqbA4 TYR 25 H 0.19 0.07 0.08 -0.55 8.29 8.08 1dqbA4 TYR 25 HA 0.02 -0.43 -0.06 -0.75 4.56 3.33 1dqbA4 TYR 25 HB2 0.02 0.32 0.25 -0.04 3.06 3.61 1dqbA4 TYR 25 HB3 0.02 -0.20 0.17 -0.04 2.98 2.93 1dqbA4 TYR 25 HD2 0.02 0.01 -0.07 -0.04 7.15 7.06 1dqbA4 TYR 25 HE2 0.02 -0.05 -0.09 -0.04 6.85 6.69 1dqbA4 LEU 26 H 0.17 -0.23 -0.12 -0.55 8.37 7.64 1dqbA4 LEU 26 HA -0.02 0.38 0.38 -0.75 4.35 4.33 1dqbA4 LEU 26 HB2 0.02 0.16 -0.05 -0.04 1.64 1.73 1dqbA4 LEU 26 HB3 0.05 -0.30 -0.18 -0.04 1.64 1.16 1dqbA4 LEU 26 HG 0.08 -0.18 -0.31 -0.04 1.64 1.19 1dqbA4 LEU 26 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.73 1dqbA4 LEU 26 HD23 0.05 -0.04 -0.12 -0.04 0.89 0.74 1dqbA4 CYS 27 H 0.07 0.21 0.12 -0.55 8.50 8.35 1dqbA4 CYS 27 HA 0.12 0.09 0.60 -0.75 4.58 4.64 1dqbA4 CYS 27 HB2 0.14 -0.11 0.05 -0.04 2.97 3.01 1dqbA4 CYS 27 HB3 0.16 0.09 0.03 -0.04 2.97 3.20 1dqbA4 VAL 28 H 0.15 0.46 -0.16 -0.55 8.24 8.13 1dqbA4 VAL 28 HA 0.09 0.07 0.41 -0.75 4.13 3.95 1dqbA4 VAL 28 HB 0.19 0.14 -0.06 -0.04 2.12 2.34 1dqbA4 VAL 28 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1dqbA4 VAL 28 HG23 0.17 -0.07 -0.51 -0.04 0.95 0.49 1dqbA4 CYS 29 H 0.01 0.15 0.16 -0.55 8.50 8.27 1dqbA4 CYS 29 HA -0.49 0.17 0.54 -0.75 4.58 4.05 1dqbA4 CYS 29 HB2 0.03 0.04 0.15 -0.04 2.97 3.16 1dqbA4 CYS 29 HB3 -0.24 -0.15 0.22 -0.04 2.97 2.77 1dqbA4 ALA 30 H -0.91 0.13 0.13 -0.55 8.40 7.20 1dqbA4 ALA 30 HA -0.47 0.10 0.44 -0.75 4.34 3.65 1dqbA4 ALA 30 HB3 -0.53 -0.01 0.13 -0.04 1.41 0.96 1dqbA4 GLU 31 H -0.12 0.38 -0.16 -0.55 8.60 8.15 1dqbA4 GLU 31 HA -0.01 -0.13 -0.11 -0.75 4.29 3.28 1dqbA4 GLU 31 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 1dqbA4 GLU 31 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1dqbA4 GLU 31 HG2 0.06 -0.07 0.04 -0.04 2.34 2.34 1dqbA4 GLU 31 HG3 0.04 -0.29 0.11 -0.04 2.34 2.15 1dqbA4 GLY 32 H 0.11 0.27 -0.20 -0.55 8.43 8.06 1dqbA4 GLY 32 HA2 0.14 0.07 0.31 -0.51 4.01 4.02 1dqbA4 GLY 32 HA3 0.13 0.25 0.04 -0.51 4.01 3.92 1dqbA4 PHE 33 H 0.49 0.15 -0.35 -0.55 8.34 8.08 1dqbA4 PHE 33 HA 0.06 -0.28 0.44 -0.75 4.62 4.09 1dqbA4 PHE 33 HB2 -0.07 -0.12 0.09 -0.04 3.15 3.01 1dqbA4 PHE 33 HB3 -0.03 0.12 -0.02 -0.04 3.06 3.09 1dqbA4 PHE 33 HD2 -0.01 0.12 -0.10 -0.04 7.28 7.25 1dqbA4 PHE 33 HE2 0.01 0.04 0.04 -0.04 7.38 7.42 1dqbA4 PHE 33 HZ 0.02 0.16 0.04 -0.04 7.32 7.51 1dqbA4 ALA 34 H 0.08 0.06 0.21 -0.55 8.40 8.21 1dqbA4 ALA 34 HA 0.02 0.22 0.67 -0.75 4.34 4.50 1dqbA4 ALA 34 HB3 -0.11 0.06 -0.08 -0.04 1.41 1.24 1dqbA4 PRO 35 HA -0.06 0.00 0.23 -0.51 4.44 4.10 1dqbA4 PRO 35 HB2 -0.08 0.03 0.16 -0.04 2.28 2.35 1dqbA4 PRO 35 HB3 -0.05 0.33 0.17 -0.04 2.02 2.43 1dqbA4 PRO 35 HG2 -0.08 -0.00 0.12 -0.04 2.03 2.02 1dqbA4 PRO 35 HG3 -0.04 0.03 0.16 -0.04 2.03 2.14 1dqbA4 PRO 35 HD2 -0.12 0.08 0.15 -0.04 3.68 3.75 1dqbA4 PRO 35 HD3 -0.03 0.11 0.25 -0.04 3.65 3.93 1dqbA4 ILE 36 H -0.08 0.40 0.55 -0.55 8.25 8.57 1dqbA4 ILE 36 HA -0.03 0.06 0.45 -0.75 4.18 3.90 1dqbA4 ILE 36 HB -0.02 0.05 0.10 -0.04 1.89 1.98 1dqbA4 ILE 36 HG12 0.06 0.04 -0.34 -0.04 1.49 1.21 1dqbA4 ILE 36 HG13 0.04 0.00 -0.10 -0.04 1.21 1.11 1dqbA4 ILE 36 HG23 -0.06 -0.05 -0.31 -0.04 0.93 0.47 1dqbA4 ILE 36 HD13 0.11 -0.01 -0.27 -0.04 0.88 0.67 1dqbA4 PRO 37 HA -0.03 0.07 0.17 -0.51 4.44 4.14 1dqbA4 PRO 37 HB2 -0.25 -0.07 0.08 -0.04 2.28 2.00 1dqbA4 PRO 37 HB3 -0.13 0.03 0.13 -0.04 2.02 2.01 1dqbA4 PRO 37 HG2 -0.10 0.02 -0.01 -0.04 2.03 1.90 1dqbA4 PRO 37 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 1dqbA4 PRO 37 HD2 -0.01 0.07 0.09 -0.04 3.68 3.78 1dqbA4 PRO 37 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 1dqbA4 HIS 38 H -0.10 0.00 0.08 -0.55 8.41 7.85 1dqbA4 HIS 38 HA -0.02 0.01 0.31 -0.75 4.63 4.17 1dqbA4 HIS 38 HB2 -0.00 0.04 0.15 -0.04 3.26 3.42 1dqbA4 HIS 38 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 1dqbA4 HIS 38 HD2 -0.05 0.14 -0.47 -0.04 6.97 6.54 1dqbA4 HIS 38 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1dqbA4 GLU 39 H -0.14 -0.05 0.01 -0.55 8.60 7.87 1dqbA4 GLU 39 HA 0.03 0.04 -0.22 -0.75 4.29 3.38 1dqbA4 GLU 39 HB2 -0.22 -0.12 -0.12 -0.04 2.09 1.59 1dqbA4 GLU 39 HB3 0.14 0.12 0.01 -0.04 1.99 2.23 1dqbA4 GLU 39 HG2 -0.08 -0.04 0.05 -0.04 2.34 2.23 1dqbA4 GLU 39 HG3 -0.57 -0.03 0.04 -0.04 2.34 1.74 1dqbA4 PRO 40 HA 0.03 0.18 0.66 -0.51 4.44 4.79 1dqbA4 PRO 40 HB2 0.04 0.02 0.18 -0.04 2.28 2.47 1dqbA4 PRO 40 HB3 0.00 0.05 0.18 -0.04 2.02 2.21 1dqbA4 PRO 40 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1dqbA4 PRO 40 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1dqbA4 PRO 40 HD2 0.07 0.04 0.14 -0.04 3.68 3.88 1dqbA4 PRO 40 HD3 0.03 0.16 -0.09 -0.04 3.65 3.71 1dqbA4 HIS 41 H -0.17 0.18 -0.35 -0.55 8.41 7.52 1dqbA4 HIS 41 HA 0.04 0.08 -0.08 -0.75 4.63 3.92 1dqbA4 HIS 41 HB2 0.06 -0.23 0.21 -0.04 3.26 3.26 1dqbA4 HIS 41 HB3 0.04 0.30 0.35 -0.04 3.20 3.84 1dqbA4 HIS 41 HD2 0.03 -0.01 0.14 -0.04 6.97 7.08 1dqbA4 HIS 41 HE1 -0.09 -0.05 -0.04 -0.04 7.75 7.52 1dqbA4 ARG 42 H -0.21 0.21 0.15 -0.55 8.46 8.05 1dqbA4 ARG 42 HA -0.50 0.09 0.28 -0.75 4.34 3.45 1dqbA4 ARG 42 HB2 -0.15 0.09 -0.65 -0.04 1.90 1.14 1dqbA4 ARG 42 HB3 -0.17 0.17 -0.30 -0.04 1.80 1.46 1dqbA4 ARG 42 HG2 -1.18 0.01 -0.19 -0.04 1.67 0.27 1dqbA4 ARG 42 HG3 -0.25 0.46 -0.32 -0.04 1.67 1.52 1dqbA4 ARG 42 HD2 -0.41 -0.10 -0.14 -0.04 3.22 2.53 1dqbA4 ARG 42 HD3 -0.35 0.03 -0.15 -0.04 3.22 2.71 1dqbA4 CYS 43 H -0.01 0.53 0.19 -0.55 8.50 8.66 1dqbA4 CYS 43 HA -0.01 0.15 0.05 -0.75 4.58 4.01 1dqbA4 CYS 43 HB2 0.22 -0.33 -0.27 -0.04 2.97 2.55 1dqbA4 CYS 43 HB3 0.13 0.17 -0.46 -0.04 2.97 2.76 1dqbA4 GLN 44 H -0.10 0.28 0.23 -0.55 8.47 8.33 1dqbA4 GLN 44 HA -0.33 0.20 1.13 -0.75 4.36 4.61 1dqbA4 GLN 44 HB2 -0.04 0.24 -0.15 -0.04 2.15 2.15 1dqbA4 GLN 44 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.97 1dqbA4 GLN 44 HG2 -0.05 0.03 -0.08 -0.04 2.40 2.26 1dqbA4 GLN 44 HG3 -0.11 -0.11 -0.05 -0.04 2.39 2.07 1dqbA4 GLN 44 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1dqbA4 GLN 44 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 1dqbA4 MET 45 H -0.50 0.19 0.13 -0.55 8.47 7.74 1dqbA4 MET 45 HA -1.86 -0.09 -0.00 -0.75 4.52 1.82 1dqbA4 MET 45 HB2 -0.39 0.01 0.02 -0.04 2.15 1.74 1dqbA4 MET 45 HB3 -0.97 0.05 0.13 -0.04 2.03 1.20 1dqbA4 MET 45 HG2 -0.12 0.02 0.05 -0.04 2.63 2.54 1dqbA4 MET 45 HG3 -0.22 -0.01 0.11 -0.04 2.56 2.40 1dqbA4 MET 45 HE3 -0.10 -0.01 -0.19 -0.04 2.10 1.76 1dqbA4 PHE 46 H -0.10 -0.25 -0.03 -0.55 8.34 7.42 1dqbA4 PHE 46 HA -0.13 0.15 0.30 -0.75 4.62 4.19 1dqbA4 PHE 46 HB2 -0.05 -0.21 0.26 -0.04 3.15 3.10 1dqbA4 PHE 46 HB3 -0.05 0.20 0.24 -0.04 3.06 3.42 1dqbA4 PHE 46 HD2 -0.04 0.03 -0.10 -0.04 7.28 7.13 1dqbA4 PHE 46 HE2 -0.02 -0.06 -0.07 -0.04 7.38 7.19 1dqbA4 PHE 46 HZ -0.02 -0.07 -0.06 -0.04 7.32 7.13 1dqbA4 CYS 47 H -0.02 0.37 -0.04 -0.55 8.50 8.26 1dqbA4 CYS 47 HA -0.17 0.11 -0.23 -0.75 4.58 3.53 1dqbA4 CYS 47 HB2 -0.10 0.07 0.02 -0.04 2.97 2.93 1dqbA4 CYS 47 HB3 -0.12 -0.24 0.16 -0.04 2.97 2.73 1dqbA4 ASN 48 H -0.03 0.01 0.05 -0.55 8.53 8.02 1dqbA4 ASN 48 HA 0.04 0.27 0.46 -0.75 4.76 4.78 1dqbA4 ASN 48 HB2 0.21 0.03 -0.08 -0.04 2.88 3.00 1dqbA4 ASN 48 HB3 0.07 0.01 0.12 -0.04 2.79 2.94 1dqbA4 ASN 48 HD21 0.07 0.00 -0.08 -0.04 7.03 6.99 1dqbA4 ASN 48 HD22 0.14 0.00 -0.15 -0.04 7.74 7.69 1dqbA4 GLN 49 H -0.00 0.16 0.15 -0.55 8.47 8.23 1dqbA4 GLN 49 HA -0.01 0.19 0.70 -0.75 4.36 4.49 1dqbA4 GLN 49 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 1dqbA4 GLN 49 HB3 0.01 0.00 0.04 -0.04 2.02 2.04 1dqbA4 GLN 49 HG2 -0.01 -0.00 0.14 -0.04 2.40 2.49 1dqbA4 GLN 49 HG3 -0.01 0.05 -0.15 -0.04 2.39 2.24 1dqbA4 GLN 49 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1dqbA4 GLN 49 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1dqbA4 THR 50 H -0.02 0.12 0.20 -0.55 8.28 8.03 1dqbA4 THR 50 HA -0.03 -0.02 0.32 -0.75 4.39 3.90 1dqbA4 THR 50 HB -0.03 0.33 0.29 -0.04 4.32 4.87 1dqbA4 THR 50 HG23 -0.03 -0.03 0.11 -0.04 1.22 1.23 1dqbA4 ALA 51 H -0.03 0.14 -0.74 -0.55 8.40 7.23 1dqbA4 ALA 51 HA -0.05 -0.43 -0.13 -0.75 4.34 2.98 1dqbA4 ALA 51 HB3 -0.06 0.03 -0.08 -0.04 1.41 1.25 1dqbA4 CYS 52 H -0.08 0.03 -0.02 -0.55 8.50 7.87 1dqbA4 CYS 52 HA -0.07 0.19 -0.21 -0.75 4.58 3.74 1dqbA4 CYS 52 HB2 -0.13 0.48 0.01 -0.04 2.97 3.28 1dqbA4 CYS 52 HB3 -0.17 -0.16 0.12 -0.04 2.97 2.72 1dqbA4 PRO 53 HA -0.02 0.08 0.46 -0.51 4.44 4.45 1dqbA4 PRO 53 HB2 -0.02 0.11 0.12 -0.04 2.28 2.45 1dqbA4 PRO 53 HB3 -0.02 0.12 0.33 -0.04 2.02 2.41 1dqbA4 PRO 53 HG2 -0.04 0.04 0.16 -0.04 2.03 2.15 1dqbA4 PRO 53 HG3 -0.03 0.03 0.13 -0.04 2.03 2.12 1dqbA4 PRO 53 HD2 -0.06 0.04 0.24 -0.04 3.68 3.86 1dqbA4 PRO 53 HD3 -0.04 0.21 -0.01 -0.04 3.65 3.77 1dqbA4 ALA 54 H 0.01 -0.05 0.17 -0.55 8.40 7.98 1dqbA4 ALA 54 HA -0.01 -0.45 0.28 -0.75 4.34 3.41 1dqbA4 ALA 54 HB3 0.10 -0.02 -0.08 -0.04 1.41 1.38 1dqbA4 ASP 55 H -0.06 0.11 -0.06 -0.55 8.40 7.85 1dqbA4 ASP 55 HA 0.01 -0.08 -0.14 -0.75 4.63 3.67 1dqbA4 ASP 55 HB2 -0.04 0.29 0.54 -0.04 2.71 3.46 1dqbA4 ASP 55 HB3 -0.04 -0.02 0.34 -0.04 2.70 2.94 1dqbA4 CYS 56 H -0.08 0.01 0.01 -0.55 8.50 7.89 1dqbA4 CYS 56 HA -0.10 0.12 0.52 -0.75 4.58 4.37 1dqbA4 CYS 56 HB2 -0.32 0.24 -0.10 -0.04 2.97 2.75 1dqbA4 CYS 56 HB3 -0.28 0.02 -0.04 -0.04 2.97 2.63 1dqbA4 ASP 57 H -0.13 0.08 -0.78 -0.55 8.40 7.02 1dqbA4 ASP 57 HA -0.04 0.15 -0.35 -0.75 4.63 3.63 1dqbA4 ASP 57 HB2 -0.06 0.06 -0.19 -0.04 2.71 2.48 1dqbA4 ASP 57 HB3 -0.05 -0.39 -0.10 -0.04 2.70 2.12 1dqbA4 PRO 58 HA -0.01 0.25 -0.24 -0.51 4.44 3.93 1dqbA4 PRO 58 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 1dqbA4 PRO 58 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1dqbA4 PRO 58 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.04 1dqbA4 PRO 58 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1dqbA4 PRO 58 HD2 -0.02 -0.02 -0.03 -0.04 3.68 3.57 1dqbA4 PRO 58 HD3 -0.01 0.23 -0.23 -0.04 3.65 3.60 1dqbA4 ASN 59 H -0.04 0.11 0.13 -0.55 8.53 8.18 1dqbA4 ASN 59 HA -0.03 0.21 -0.35 -0.75 4.76 3.83 1dqbA4 ASN 59 HB2 -0.01 0.01 0.16 -0.04 2.88 3.00 1dqbA4 ASN 59 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 1dqbA4 ASN 59 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 1dqbA4 ASN 59 HD22 0.01 -0.01 0.01 -0.04 7.74 7.72 1dqbA4 THR 60 H -0.07 -0.05 0.14 -0.55 8.28 7.75 1dqbA4 THR 60 HA -0.11 0.25 0.14 -0.75 4.39 3.91 1dqbA4 THR 60 HB -0.03 0.11 -0.03 -0.04 4.32 4.33 1dqbA4 THR 60 HG23 -0.03 0.09 0.16 -0.04 1.22 1.39 1dqbA4 GLN 61 H -0.05 0.06 0.14 -0.55 8.47 8.07 1dqbA4 GLN 61 HA -0.03 0.01 0.30 -0.75 4.36 3.89 1dqbA4 GLN 61 HB2 -0.04 -0.04 0.00 -0.04 2.15 2.03 1dqbA4 GLN 61 HB3 -0.07 -0.04 -0.50 -0.04 2.02 1.36 1dqbA4 GLN 61 HG2 -0.05 0.26 -0.28 -0.04 2.40 2.30 1dqbA4 GLN 61 HG3 -0.03 -0.03 0.15 -0.04 2.39 2.44 1dqbA4 GLN 61 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.83 1dqbA4 GLN 61 HE22 0.00 0.08 -0.02 -0.04 7.69 7.71 1dqbA4 ALA 62 H -0.04 -0.14 -0.50 -0.55 8.40 7.17 1dqbA4 ALA 62 HA -0.06 -0.10 0.24 -0.75 4.34 3.67 1dqbA4 ALA 62 HB3 -0.04 -0.00 0.16 -0.04 1.41 1.48 1dqbA4 SER 63 H -0.12 -0.02 0.08 -0.55 8.46 7.85 1dqbA4 SER 63 HA -0.04 0.31 0.82 -0.75 4.49 4.83 1dqbA4 SER 63 HB2 -0.09 -0.01 -0.39 -0.04 3.95 3.41 1dqbA4 SER 63 HB3 -0.13 -0.17 0.06 -0.04 3.93 3.66 1dqbA4 CYS 64 H -0.07 0.03 -0.02 -0.55 8.50 7.89 1dqbA4 CYS 64 HA 0.02 0.11 -0.09 -0.75 4.58 3.87 1dqbA4 CYS 64 HB2 0.15 -0.04 0.24 -0.04 2.97 3.28 1dqbA4 CYS 64 HB3 0.09 0.24 0.18 -0.04 2.97 3.45 1dqbA4 GLU 65 H 0.14 0.20 -0.00 -0.55 8.60 8.39 1dqbA4 GLU 65 HA 0.06 0.02 0.22 -0.75 4.29 3.84 1dqbA4 GLU 65 HB2 0.24 -0.05 0.13 -0.04 2.09 2.37 1dqbA4 GLU 65 HB3 0.39 0.05 -0.01 -0.04 1.99 2.37 1dqbA4 GLU 65 HG2 -0.19 -0.05 0.06 -0.04 2.34 2.12 1dqbA4 GLU 65 HG3 -0.09 0.01 0.03 -0.04 2.34 2.26 1dqbA4 CYS 66 H 0.16 -0.02 -0.64 -0.55 8.50 7.46 1dqbA4 CYS 66 HA 0.20 0.33 -0.63 -0.75 4.58 3.73 1dqbA4 CYS 66 HB2 0.08 0.09 0.05 -0.04 2.97 3.14 1dqbA4 CYS 66 HB3 0.10 0.00 -0.01 -0.04 2.97 3.02 1dqbA4 PRO 67 HA 0.18 -0.10 0.20 -0.51 4.44 4.21 1dqbA4 PRO 67 HB2 0.06 0.05 0.01 -0.04 2.28 2.37 1dqbA4 PRO 67 HB3 0.06 -0.03 0.19 -0.04 2.02 2.20 1dqbA4 PRO 67 HG2 0.09 0.12 0.15 -0.04 2.03 2.34 1dqbA4 PRO 67 HG3 0.08 -0.05 0.14 -0.04 2.03 2.15 1dqbA4 PRO 67 HD2 0.14 0.31 -0.32 -0.04 3.68 3.77 1dqbA4 PRO 67 HD3 0.12 0.03 -0.16 -0.04 3.65 3.60 1dqbA4 GLU 68 H 0.04 0.13 0.05 -0.55 8.60 8.28 1dqbA4 GLU 68 HA 0.30 0.00 0.18 -0.75 4.29 4.02 1dqbA4 GLU 68 HB2 0.11 0.06 0.23 -0.04 2.09 2.44 1dqbA4 GLU 68 HB3 0.13 0.05 0.04 -0.04 1.99 2.16 1dqbA4 GLU 68 HG2 -0.14 0.00 0.09 -0.04 2.34 2.25 1dqbA4 GLU 68 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 1dqbA4 GLY 69 H 0.18 0.00 -0.61 -0.55 8.43 7.45 1dqbA4 GLY 69 HA2 0.35 0.02 -0.19 -0.51 4.01 3.67 1dqbA4 GLY 69 HA3 0.09 0.08 -0.01 -0.51 4.01 3.66 1dqbA4 TYR 70 H 0.30 -0.27 -0.43 -0.55 8.29 7.34 1dqbA4 TYR 70 HA 0.02 -0.08 0.65 -0.75 4.56 4.40 1dqbA4 TYR 70 HB2 0.01 0.01 0.10 -0.04 3.06 3.15 1dqbA4 TYR 70 HB3 0.03 -0.09 0.19 -0.04 2.98 3.07 1dqbA4 TYR 70 HD2 0.02 -0.13 -0.08 -0.04 7.15 6.91 1dqbA4 TYR 70 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 1dqbA4 ILE 71 H -0.10 0.23 0.12 -0.55 8.25 7.95 1dqbA4 ILE 71 HA 0.14 -0.11 0.37 -0.75 4.18 3.83 1dqbA4 ILE 71 HB -0.06 0.05 0.06 -0.04 1.89 1.91 1dqbA4 ILE 71 HG12 0.03 -0.05 -0.41 -0.04 1.49 1.02 1dqbA4 ILE 71 HG13 -0.04 0.04 -0.12 -0.04 1.21 1.05 1dqbA4 ILE 71 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1dqbA4 ILE 71 HD13 0.16 0.00 -0.02 -0.04 0.88 0.98 1dqbA4 LEU 72 H 0.09 0.09 0.20 -0.55 8.37 8.20 1dqbA4 LEU 72 HA 0.03 0.06 0.67 -0.75 4.35 4.35 1dqbA4 LEU 72 HB2 0.03 -0.03 0.17 -0.04 1.64 1.76 1dqbA4 LEU 72 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 1dqbA4 LEU 72 HG 0.04 0.01 0.06 -0.04 1.64 1.71 1dqbA4 LEU 72 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1dqbA4 LEU 72 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.79 1dqbA4 ASP 73 H -0.01 0.27 0.00 -0.55 8.40 8.12 1dqbA4 ASP 73 HA -0.03 0.01 0.28 -0.75 4.63 4.14 1dqbA4 ASP 73 HB2 -0.08 0.07 -0.01 -0.04 2.71 2.65 1dqbA4 ASP 73 HB3 -0.05 0.11 -0.34 -0.04 2.70 2.38 1dqbA4 ASP 74 H -0.03 0.20 0.07 -0.55 8.40 8.09 1dqbA4 ASP 74 HA -0.02 -0.04 -0.05 -0.75 4.63 3.76 1dqbA4 ASP 74 HB2 -0.01 0.07 0.07 -0.04 2.71 2.79 1dqbA4 ASP 74 HB3 -0.03 0.02 0.14 -0.04 2.70 2.78 1dqbA4 GLY 75 H 0.03 -0.09 0.44 -0.55 8.43 8.27 1dqbA4 GLY 75 HA2 0.02 0.07 0.09 -0.51 4.01 3.68 1dqbA4 GLY 75 HA3 0.06 0.18 0.16 -0.51 4.01 3.91 1dqbA4 PHE 76 H 0.07 0.14 0.05 -0.55 8.34 8.05 1dqbA4 PHE 76 HA 0.00 0.05 0.39 -0.75 4.62 4.31 1dqbA4 PHE 76 HB2 -0.01 0.17 -0.63 -0.04 3.15 2.64 1dqbA4 PHE 76 HB3 -0.00 -0.06 -0.04 -0.04 3.06 2.92 1dqbA4 PHE 76 HD2 0.01 0.06 0.08 -0.04 7.28 7.39 1dqbA4 PHE 76 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1dqbA4 PHE 76 HZ 0.01 -0.05 0.03 -0.04 7.32 7.26 1dqbA4 ILE 77 H 0.06 0.15 0.28 -0.55 8.25 8.19 1dqbA4 ILE 77 HA 0.06 -0.22 0.01 -0.75 4.18 3.28 1dqbA4 ILE 77 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 1dqbA4 ILE 77 HG12 -0.02 -0.03 -0.49 -0.04 1.49 0.92 1dqbA4 ILE 77 HG13 -0.03 -0.18 -0.62 -0.04 1.21 0.34 1dqbA4 ILE 77 HG23 0.01 -0.04 0.21 -0.04 0.93 1.07 1dqbA4 ILE 77 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.80 1dqbA4 CYS 78 H -0.02 -0.02 -0.26 -0.55 8.50 7.66 1dqbA4 CYS 78 HA 0.00 0.11 0.46 -0.75 4.58 4.40 1dqbA4 CYS 78 HB2 0.08 0.09 -0.65 -0.04 2.97 2.45 1dqbA4 CYS 78 HB3 0.03 0.03 -0.17 -0.04 2.97 2.82 1dqbA4 THR 79 H -0.07 -0.12 -0.17 -0.55 8.28 7.37 1dqbA4 THR 79 HA -0.30 0.44 0.28 -0.75 4.39 4.04 1dqbA4 THR 79 HB -0.13 -0.06 -0.20 -0.04 4.32 3.89 1dqbA4 THR 79 HG23 -0.23 0.05 -0.05 -0.04 1.22 0.94 1dqbA4 ASP 80 H -0.34 0.01 0.14 -0.55 8.40 7.66 1dqbA4 ASP 80 HA -0.18 0.08 0.83 -0.75 4.63 4.61 1dqbA4 ASP 80 HB2 -0.20 -0.15 0.17 -0.04 2.71 2.49 1dqbA4 ASP 80 HB3 -0.63 -0.02 0.19 -0.04 2.70 2.20 1dqbA4 ILE 81 H -0.12 0.45 0.18 -0.55 8.25 8.21 1dqbA4 ILE 81 HA -0.06 0.11 0.53 -0.75 4.18 4.00 1dqbA4 ILE 81 HB -0.04 -0.07 -0.05 -0.04 1.89 1.70 1dqbA4 ILE 81 HG12 -0.03 -0.04 0.12 -0.04 1.49 1.49 1dqbA4 ILE 81 HG13 -0.06 0.19 0.28 -0.04 1.21 1.59 1dqbA4 ILE 81 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 1dqbA4 ILE 81 HD13 -0.04 0.03 0.16 -0.04 0.88 0.98 1dqbA4 ASP 82 H 0.00 0.13 0.02 -0.55 8.40 8.01 1dqbA4 ASP 82 HA 0.12 0.19 -0.12 -0.75 4.63 4.07 1dqbA4 ASP 82 HB2 0.05 0.02 0.11 -0.04 2.71 2.86 1dqbA4 ASP 82 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 1dqbA4 GLU 83 H 0.02 0.30 -0.33 -0.55 8.60 8.03 1dqbA4 GLU 83 HA 0.05 0.18 -0.21 -0.75 4.29 3.56 1dqbA4 GLU 83 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1dqbA4 GLU 83 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1dqbA4 GLU 83 HG2 0.02 0.05 0.11 -0.04 2.34 2.48 1dqbA4 GLU 83 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32