============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 15 1.000 28.268 74.171 50.799 -99.200 -91.000 PHE 22 1.000 23.937 75.200 63.650 -99.200 -91.000 HIS 23 0.900 28.868 73.143 63.093 -99.200 -91.000 TYR 30 0.840 35.731 84.442 63.284 -99.200 -91.000 HIS 47 0.900 23.382 74.294 50.901 -99.200 -91.000 PHE 53 1.000 32.288 73.141 41.804 -99.200 -91.000 TYR 71 0.840 31.166 70.098 58.930 -99.200 -91.000 PHE 76 1.000 27.999 56.328 53.129 -99.200 -91.000 HIS 140 0.900 30.512 84.428 71.561 -99.200 -91.000 HIS 142 0.900 38.007 81.473 69.906 -99.200 -91.000 TYR 158 0.840 34.339 75.280 72.873 -99.200 -91.000 TYR 167 0.840 44.099 86.029 84.129 -99.200 -91.000 PHE 169 1.000 48.671 86.402 79.150 -99.200 -91.000 PHE 187 1.000 48.861 66.782 72.480 -99.200 -91.000 PHE 194 1.000 50.707 76.632 68.235 -99.200 -91.000 TYR 220 0.840 59.516 68.252 68.687 -99.200 -91.000 HIS 224 0.900 64.622 68.650 68.564 -99.200 -91.000 TYR 232 0.840 43.617 70.266 83.173 -99.200 -91.000 HIS 246 0.900 37.383 63.223 73.688 -99.200 -91.000 PHE 262 1.000 48.700 66.875 85.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cqiA1 SER 1 HA 0.09 -0.10 0.09 -0.75 4.49 3.82 1cqiA1 SER 1 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1cqiA1 SER 1 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1cqiA1 ILE 2 H 0.04 0.08 0.04 -0.55 8.25 7.86 1cqiA1 ILE 2 HA -0.01 0.25 0.72 -0.75 4.18 4.38 1cqiA1 ILE 2 HB -0.13 -0.08 0.05 -0.04 1.89 1.69 1cqiA1 ILE 2 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.20 1cqiA1 ILE 2 HG13 -0.15 -0.06 -0.39 -0.04 1.21 0.57 1cqiA1 ILE 2 HG23 -0.05 0.03 -0.36 -0.04 0.93 0.51 1cqiA1 ILE 2 HD13 -0.78 -0.01 -0.18 -0.04 0.88 -0.12 1cqiA1 LEU 3 H -0.06 0.19 0.02 -0.55 8.37 7.98 1cqiA1 LEU 3 HA -0.05 0.04 0.35 -0.75 4.35 3.94 1cqiA1 LEU 3 HB2 -0.05 0.10 -0.18 -0.04 1.64 1.46 1cqiA1 LEU 3 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.42 1cqiA1 LEU 3 HG -0.12 -0.02 -0.20 -0.04 1.64 1.25 1cqiA1 LEU 3 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.64 1cqiA1 LEU 3 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1cqiA1 ILE 4 H -0.02 0.62 0.33 -0.55 8.25 8.63 1cqiA1 ILE 4 HA -0.01 0.21 0.76 -0.75 4.18 4.39 1cqiA1 ILE 4 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1cqiA1 ILE 4 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.27 1cqiA1 ILE 4 HG13 -0.01 0.02 -0.25 -0.04 1.21 0.92 1cqiA1 ILE 4 HG23 -0.02 -0.02 -0.34 -0.04 0.93 0.50 1cqiA1 ILE 4 HD13 -0.03 -0.00 -0.26 -0.04 0.88 0.54 1cqiA1 ASP 5 H 0.00 0.27 0.16 -0.55 8.40 8.28 1cqiA1 ASP 5 HA 0.02 0.11 0.36 -0.75 4.63 4.37 1cqiA1 ASP 5 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 1cqiA1 ASP 5 HB3 0.02 0.28 -0.08 -0.04 2.70 2.88 1cqiA1 LYS 6 H 0.03 0.20 0.10 -0.55 8.42 8.19 1cqiA1 LYS 6 HA 0.03 0.17 0.26 -0.75 4.32 4.03 1cqiA1 LYS 6 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1cqiA1 LYS 6 HB3 0.03 0.08 0.20 -0.04 1.79 2.05 1cqiA1 LYS 6 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 1cqiA1 LYS 6 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1cqiA1 LYS 6 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1cqiA1 LYS 6 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1cqiA1 LYS 6 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1cqiA1 LYS 6 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1cqiA1 ASN 7 H 0.01 -0.06 -0.83 -0.55 8.53 7.10 1cqiA1 ASN 7 HA 0.01 0.24 0.83 -0.75 4.76 5.09 1cqiA1 ASN 7 HB2 0.01 -0.05 -0.03 -0.04 2.88 2.77 1cqiA1 ASN 7 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1cqiA1 ASN 7 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.96 1cqiA1 ASN 7 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1cqiA1 THR 8 H 0.01 0.70 0.07 -0.55 8.28 8.51 1cqiA1 THR 8 HA 0.00 0.08 0.62 -0.75 4.39 4.33 1cqiA1 THR 8 HB 0.00 0.02 0.18 -0.04 4.32 4.48 1cqiA1 THR 8 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 1cqiA1 LYS 9 H -0.00 0.15 0.24 -0.55 8.42 8.26 1cqiA1 LYS 9 HA 0.00 0.32 0.86 -0.75 4.32 4.75 1cqiA1 LYS 9 HB2 0.00 -0.12 0.17 -0.04 1.87 1.88 1cqiA1 LYS 9 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1cqiA1 LYS 9 HG2 0.01 0.04 -0.08 -0.04 1.46 1.39 1cqiA1 LYS 9 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 1cqiA1 LYS 9 HD2 0.01 0.08 -0.09 -0.04 1.69 1.65 1cqiA1 LYS 9 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1cqiA1 LYS 9 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1cqiA1 LYS 9 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1cqiA1 VAL 10 H -0.01 0.58 0.23 -0.55 8.24 8.49 1cqiA1 VAL 10 HA -0.01 0.28 1.16 -0.75 4.13 4.80 1cqiA1 VAL 10 HB -0.00 -0.02 -0.12 -0.04 2.12 1.94 1cqiA1 VAL 10 HG13 -0.00 -0.03 -0.28 -0.04 0.97 0.61 1cqiA1 VAL 10 HG23 -0.01 0.01 -0.36 -0.04 0.95 0.55 1cqiA1 ILE 11 H -0.02 0.58 0.42 -0.55 8.25 8.68 1cqiA1 ILE 11 HA -0.13 0.41 1.12 -0.75 4.18 4.82 1cqiA1 ILE 11 HB -0.07 -0.10 -0.02 -0.04 1.89 1.66 1cqiA1 ILE 11 HG12 -0.01 0.14 0.03 -0.04 1.49 1.60 1cqiA1 ILE 11 HG13 -0.02 -0.14 -0.07 -0.04 1.21 0.94 1cqiA1 ILE 11 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1cqiA1 ILE 11 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1cqiA1 CYS 12 H -0.22 0.37 0.36 -0.55 8.50 8.45 1cqiA1 CYS 12 HA 0.03 0.24 1.16 -0.75 4.58 5.26 1cqiA1 CYS 12 HB2 0.17 0.05 -0.01 -0.04 2.97 3.14 1cqiA1 CYS 12 HB3 0.02 0.02 0.04 -0.04 2.97 3.01 1cqiA1 GLN 13 H 0.06 0.66 0.32 -0.55 8.47 8.95 1cqiA1 GLN 13 HA 0.06 0.07 0.83 -0.75 4.36 4.57 1cqiA1 GLN 13 HB2 0.03 -0.04 0.14 -0.04 2.15 2.23 1cqiA1 GLN 13 HB3 0.04 0.00 -0.01 -0.04 2.02 2.01 1cqiA1 GLN 13 HG2 0.03 -0.01 -0.11 -0.04 2.40 2.27 1cqiA1 GLN 13 HG3 0.01 0.05 -0.12 -0.04 2.39 2.29 1cqiA1 GLN 13 HE21 0.02 0.07 -0.05 -0.04 6.97 6.96 1cqiA1 GLN 13 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 1cqiA1 GLY 14 H 0.09 0.65 0.40 -0.55 8.43 9.03 1cqiA1 GLY 14 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 1cqiA1 GLY 14 HA3 0.10 0.16 0.63 -0.51 4.01 4.39 1cqiA1 PHE 15 H 0.22 0.17 0.07 -0.55 8.34 8.24 1cqiA1 PHE 15 HA 0.07 0.13 0.22 -0.75 4.62 4.29 1cqiA1 PHE 15 HB2 0.04 0.34 0.12 -0.04 3.15 3.61 1cqiA1 PHE 15 HB3 -0.03 -0.06 -0.06 -0.04 3.06 2.87 1cqiA1 PHE 15 HD2 0.03 0.02 -0.14 -0.04 7.28 7.15 1cqiA1 PHE 15 HE2 0.08 0.01 -0.12 -0.04 7.38 7.31 1cqiA1 PHE 15 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 1cqiA1 THR 16 H -0.04 0.03 -0.23 -0.55 8.28 7.50 1cqiA1 THR 16 HA -0.75 0.23 0.59 -0.75 4.39 3.71 1cqiA1 THR 16 HB -0.24 0.04 0.06 -0.04 4.32 4.13 1cqiA1 THR 16 HG23 -0.51 0.01 -0.11 -0.04 1.22 0.57 1cqiA1 GLY 17 H -0.05 0.18 -0.52 -0.55 8.43 7.49 1cqiA1 GLY 17 HA2 -0.06 0.19 0.57 -0.51 4.01 4.20 1cqiA1 GLY 17 HA3 -0.03 0.00 0.28 -0.51 4.01 3.76 1cqiA1 SER 18 H -0.04 0.15 0.14 -0.55 8.46 8.16 1cqiA1 SER 18 HA -0.06 0.15 0.40 -0.75 4.49 4.22 1cqiA1 SER 18 HB2 -0.05 -0.16 0.22 -0.04 3.95 3.91 1cqiA1 SER 18 HB3 -0.09 0.08 0.06 -0.04 3.93 3.93 1cqiA1 GLN 19 H -0.04 0.11 0.04 -0.55 8.47 8.03 1cqiA1 GLN 19 HA -0.13 0.08 0.34 -0.75 4.36 3.89 1cqiA1 GLN 19 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1cqiA1 GLN 19 HB3 0.02 0.04 -0.01 -0.04 2.02 2.02 1cqiA1 GLN 19 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.36 1cqiA1 GLN 19 HG3 0.08 0.01 0.02 -0.04 2.39 2.45 1cqiA1 GLN 19 HE21 -0.09 0.07 -0.04 -0.04 6.97 6.86 1cqiA1 GLN 19 HE22 -0.10 -0.06 -0.06 -0.04 7.69 7.42 1cqiA1 GLY 20 H -0.08 -0.04 -0.53 -0.55 8.43 7.22 1cqiA1 GLY 20 HA2 -0.51 -0.01 0.29 -0.51 4.01 3.26 1cqiA1 GLY 20 HA3 -0.03 0.18 0.22 -0.51 4.01 3.87 1cqiA1 THR 21 H -0.06 0.73 -0.12 -0.55 8.28 8.28 1cqiA1 THR 21 HA -0.09 0.03 0.43 -0.75 4.39 4.01 1cqiA1 THR 21 HB -0.02 0.03 0.21 -0.04 4.32 4.51 1cqiA1 THR 21 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.91 1cqiA1 PHE 22 H 0.04 0.46 0.06 -0.55 8.34 8.35 1cqiA1 PHE 22 HA -0.11 0.02 0.37 -0.75 4.62 4.14 1cqiA1 PHE 22 HB2 -0.18 0.00 0.09 -0.04 3.15 3.02 1cqiA1 PHE 22 HB3 -0.38 -0.01 0.07 -0.04 3.06 2.71 1cqiA1 PHE 22 HD2 -0.33 -0.02 -0.02 -0.04 7.28 6.87 1cqiA1 PHE 22 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 1cqiA1 PHE 22 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1cqiA1 HIS 23 H -0.16 0.52 -0.27 -0.55 8.41 7.96 1cqiA1 HIS 23 HA -0.25 0.09 0.59 -0.75 4.63 4.31 1cqiA1 HIS 23 HB2 -0.48 0.17 0.04 -0.04 3.26 2.95 1cqiA1 HIS 23 HB3 -0.02 -0.02 -0.02 -0.04 3.20 3.11 1cqiA1 HIS 23 HD2 0.00 -0.07 -0.07 -0.04 6.97 6.78 1cqiA1 HIS 23 HE1 0.05 0.08 0.01 -0.04 7.75 7.84 1cqiA1 SER 24 H 0.00 0.51 -0.16 -0.55 8.46 8.27 1cqiA1 SER 24 HA 0.13 0.03 0.63 -0.75 4.49 4.53 1cqiA1 SER 24 HB2 0.11 0.14 0.27 -0.04 3.95 4.43 1cqiA1 SER 24 HB3 0.29 -0.06 0.02 -0.04 3.93 4.14 1cqiA1 GLU 25 H -0.01 0.67 0.07 -0.55 8.60 8.79 1cqiA1 GLU 25 HA -0.00 0.02 0.33 -0.75 4.29 3.88 1cqiA1 GLU 25 HB2 -0.02 0.13 0.09 -0.04 2.09 2.25 1cqiA1 GLU 25 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 1cqiA1 GLU 25 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 1cqiA1 GLU 25 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1cqiA1 GLN 26 H -0.05 0.22 -0.59 -0.55 8.47 7.50 1cqiA1 GLN 26 HA -0.02 0.05 0.52 -0.75 4.36 4.16 1cqiA1 GLN 26 HB2 -0.04 0.14 0.10 -0.04 2.15 2.31 1cqiA1 GLN 26 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 1cqiA1 GLN 26 HG2 -0.24 0.09 0.09 -0.04 2.40 2.30 1cqiA1 GLN 26 HG3 -0.25 -0.01 0.04 -0.04 2.39 2.14 1cqiA1 GLN 26 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 1cqiA1 GLN 26 HE22 -0.14 0.00 -0.07 -0.04 7.69 7.44 1cqiA1 ALA 27 H 0.02 0.40 0.04 -0.55 8.40 8.32 1cqiA1 ALA 27 HA 0.02 0.01 0.48 -0.75 4.34 4.09 1cqiA1 ALA 27 HB3 0.04 0.01 0.22 -0.04 1.41 1.64 1cqiA1 ILE 28 H 0.04 0.53 -0.36 -0.55 8.25 7.91 1cqiA1 ILE 28 HA 0.05 0.13 0.54 -0.75 4.18 4.15 1cqiA1 ILE 28 HB 0.04 0.05 0.04 -0.04 1.89 1.98 1cqiA1 ILE 28 HG12 0.05 0.07 0.05 -0.04 1.49 1.63 1cqiA1 ILE 28 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 1cqiA1 ILE 28 HG23 0.03 0.01 -0.15 -0.04 0.93 0.77 1cqiA1 ILE 28 HD13 0.07 -0.03 -0.02 -0.04 0.88 0.85 1cqiA1 ALA 29 H 0.04 0.28 -0.19 -0.55 8.40 7.98 1cqiA1 ALA 29 HA 0.03 0.10 0.65 -0.75 4.34 4.36 1cqiA1 ALA 29 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1cqiA1 TYR 30 H 0.15 0.51 -0.00 -0.55 8.29 8.40 1cqiA1 TYR 30 HA 0.00 0.03 0.41 -0.75 4.56 4.25 1cqiA1 TYR 30 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.01 1cqiA1 TYR 30 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.94 1cqiA1 TYR 30 HD2 -0.00 0.01 -0.21 -0.04 7.15 6.91 1cqiA1 TYR 30 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.55 1cqiA1 GLY 31 H 0.10 0.06 -0.87 -0.55 8.43 7.16 1cqiA1 GLY 31 HA2 0.04 0.08 0.22 -0.51 4.01 3.84 1cqiA1 GLY 31 HA3 0.02 0.11 0.58 -0.51 4.01 4.22 1cqiA1 THR 32 H 0.09 0.51 0.20 -0.55 8.28 8.54 1cqiA1 THR 32 HA 0.06 0.09 0.52 -0.75 4.39 4.31 1cqiA1 THR 32 HB 0.05 0.09 0.12 -0.04 4.32 4.54 1cqiA1 THR 32 HG23 0.02 -0.04 -0.17 -0.04 1.22 0.99 1cqiA1 LYS 33 H 0.02 0.18 0.12 -0.55 8.42 8.19 1cqiA1 LYS 33 HA 0.02 0.22 0.63 -0.75 4.32 4.44 1cqiA1 LYS 33 HB2 0.01 0.19 0.15 -0.04 1.87 2.18 1cqiA1 LYS 33 HB3 0.01 -0.11 0.16 -0.04 1.79 1.81 1cqiA1 LYS 33 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1cqiA1 LYS 33 HG3 0.02 0.20 0.09 -0.04 1.46 1.72 1cqiA1 LYS 33 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1cqiA1 LYS 33 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1cqiA1 LYS 33 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1cqiA1 LYS 33 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1cqiA1 MET 34 H 0.02 0.50 -0.05 -0.55 8.47 8.39 1cqiA1 MET 34 HA -0.01 0.07 0.56 -0.75 4.52 4.38 1cqiA1 MET 34 HB2 0.03 0.08 0.13 -0.04 2.15 2.35 1cqiA1 MET 34 HB3 -0.01 -0.13 -0.03 -0.04 2.03 1.82 1cqiA1 MET 34 HG2 0.03 0.02 -0.12 -0.04 2.63 2.51 1cqiA1 MET 34 HG3 0.07 -0.00 -0.06 -0.04 2.56 2.52 1cqiA1 MET 34 HE3 0.16 -0.02 -0.01 -0.04 2.10 2.19 1cqiA1 VAL 35 H -0.05 0.60 0.42 -0.55 8.24 8.65 1cqiA1 VAL 35 HA -0.02 0.24 0.95 -0.75 4.13 4.54 1cqiA1 VAL 35 HB 0.00 0.00 0.14 -0.04 2.12 2.23 1cqiA1 VAL 35 HG13 0.00 0.07 -0.08 -0.04 0.97 0.92 1cqiA1 VAL 35 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.73 1cqiA1 GLY 36 H -0.18 0.13 0.15 -0.55 8.43 7.98 1cqiA1 GLY 36 HA2 -0.31 -0.09 0.30 -0.51 4.01 3.40 1cqiA1 GLY 36 HA3 -0.27 0.27 0.75 -0.51 4.01 4.25 1cqiA1 GLY 37 H -0.55 0.41 0.19 -0.55 8.43 7.93 1cqiA1 GLY 37 HA2 -0.39 0.06 1.04 -0.51 4.01 4.21 1cqiA1 GLY 37 HA3 -0.95 -0.02 0.37 -0.51 4.01 2.90 1cqiA1 VAL 38 H 0.01 0.52 0.36 -0.55 8.24 8.58 1cqiA1 VAL 38 HA 0.04 0.23 1.15 -0.75 4.13 4.80 1cqiA1 VAL 38 HB 0.05 -0.11 -0.04 -0.04 2.12 1.97 1cqiA1 VAL 38 HG13 0.08 -0.02 -0.50 -0.04 0.97 0.48 1cqiA1 VAL 38 HG23 0.06 0.03 -0.36 -0.04 0.95 0.64 1cqiA1 THR 39 H 0.05 0.64 0.09 -0.55 8.28 8.52 1cqiA1 THR 39 HA 0.02 0.08 0.72 -0.75 4.39 4.45 1cqiA1 THR 39 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 1cqiA1 THR 39 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.95 1cqiA1 PRO 40 HA 0.02 -0.03 0.51 -0.51 4.44 4.42 1cqiA1 PRO 40 HB2 -0.01 0.04 0.11 -0.04 2.28 2.37 1cqiA1 PRO 40 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1cqiA1 PRO 40 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1cqiA1 PRO 40 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1cqiA1 PRO 40 HD2 -0.03 0.11 0.13 -0.04 3.68 3.85 1cqiA1 PRO 40 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 1cqiA1 GLY 41 H 0.02 0.04 0.26 -0.55 8.43 8.20 1cqiA1 GLY 41 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1cqiA1 GLY 41 HA3 -0.00 0.19 0.65 -0.51 4.01 4.34 1cqiA1 LYS 42 H 0.01 0.36 -0.05 -0.55 8.42 8.19 1cqiA1 LYS 42 HA 0.00 0.25 0.81 -0.75 4.32 4.63 1cqiA1 LYS 42 HB2 -0.01 0.08 -0.08 -0.04 1.87 1.82 1cqiA1 LYS 42 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1cqiA1 LYS 42 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.41 1cqiA1 LYS 42 HG3 -0.02 0.02 -0.37 -0.04 1.46 1.05 1cqiA1 LYS 42 HD2 -0.06 -0.07 -0.12 -0.04 1.69 1.40 1cqiA1 LYS 42 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 1cqiA1 LYS 42 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 1cqiA1 LYS 42 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.90 1cqiA1 GLY 43 H 0.04 -0.10 -0.09 -0.55 8.43 7.74 1cqiA1 GLY 43 HA2 0.08 0.18 0.13 -0.51 4.01 3.89 1cqiA1 GLY 43 HA3 0.10 -0.17 0.24 -0.51 4.01 3.67 1cqiA1 GLY 44 H 0.11 0.54 0.40 -0.55 8.43 8.94 1cqiA1 GLY 44 HA2 0.09 -0.01 0.37 -0.51 4.01 3.96 1cqiA1 GLY 44 HA3 0.06 0.12 0.73 -0.51 4.01 4.41 1cqiA1 THR 45 H 0.02 0.15 0.23 -0.55 8.28 8.13 1cqiA1 THR 45 HA 0.03 0.22 0.88 -0.75 4.39 4.76 1cqiA1 THR 45 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 1cqiA1 THR 45 HG23 0.02 0.02 -0.25 -0.04 1.22 0.97 1cqiA1 THR 46 H 0.03 0.25 0.20 -0.55 8.28 8.22 1cqiA1 THR 46 HA 0.05 0.25 0.99 -0.75 4.39 4.93 1cqiA1 THR 46 HB 0.04 -0.05 -0.13 -0.04 4.32 4.14 1cqiA1 THR 46 HG23 0.02 0.03 -0.29 -0.04 1.22 0.94 1cqiA1 HIS 47 H 0.20 0.45 0.11 -0.55 8.41 8.63 1cqiA1 HIS 47 HA -0.04 0.30 1.08 -0.75 4.63 5.21 1cqiA1 HIS 47 HB2 -0.00 -0.01 -0.18 -0.04 3.26 3.03 1cqiA1 HIS 47 HB3 0.04 -0.12 0.05 -0.04 3.20 3.12 1cqiA1 HIS 47 HD2 -1.85 0.01 -0.14 -0.04 6.97 4.95 1cqiA1 HIS 47 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.52 1cqiA1 LEU 48 H 0.13 0.12 0.02 -0.55 8.37 8.09 1cqiA1 LEU 48 HA -0.18 0.25 0.82 -0.75 4.35 4.49 1cqiA1 LEU 48 HB2 0.08 -0.02 0.14 -0.04 1.64 1.79 1cqiA1 LEU 48 HB3 -0.06 0.09 0.16 -0.04 1.64 1.79 1cqiA1 LEU 48 HG -0.65 -0.07 -0.07 -0.04 1.64 0.80 1cqiA1 LEU 48 HD13 -0.08 0.02 0.00 -0.04 0.93 0.83 1cqiA1 LEU 48 HD23 -0.42 0.04 -0.09 -0.04 0.89 0.39 1cqiA1 GLY 49 H 0.01 0.23 -0.77 -0.55 8.43 7.35 1cqiA1 GLY 49 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 1cqiA1 GLY 49 HA3 0.01 0.18 0.44 -0.51 4.01 4.13 1cqiA1 LEU 50 H 0.12 -0.24 -0.63 -0.55 8.37 7.07 1cqiA1 LEU 50 HA 0.01 0.33 0.69 -0.75 4.35 4.63 1cqiA1 LEU 50 HB2 0.16 -0.24 -0.09 -0.04 1.64 1.43 1cqiA1 LEU 50 HB3 -0.06 0.11 -0.11 -0.04 1.64 1.53 1cqiA1 LEU 50 HG 0.07 0.07 -0.25 -0.04 1.64 1.49 1cqiA1 LEU 50 HD13 0.04 -0.04 -0.21 -0.04 0.93 0.69 1cqiA1 LEU 50 HD23 0.00 0.06 -0.11 -0.04 0.89 0.80 1cqiA1 PRO 51 HA -0.09 0.19 0.84 -0.51 4.44 4.87 1cqiA1 PRO 51 HB2 -0.32 -0.01 -0.00 -0.04 2.28 1.91 1cqiA1 PRO 51 HB3 -0.05 0.05 0.07 -0.04 2.02 2.06 1cqiA1 PRO 51 HG2 -0.36 -0.07 0.24 -0.04 2.03 1.80 1cqiA1 PRO 51 HG3 -0.02 0.14 0.13 -0.04 2.03 2.23 1cqiA1 PRO 51 HD2 -0.09 0.20 0.18 -0.04 3.68 3.92 1cqiA1 PRO 51 HD3 -0.03 0.20 0.18 -0.04 3.65 3.96 1cqiA1 VAL 52 H -0.14 0.74 0.38 -0.55 8.24 8.67 1cqiA1 VAL 52 HA -0.28 0.30 1.02 -0.75 4.13 4.41 1cqiA1 VAL 52 HB 0.00 0.09 -0.05 -0.04 2.12 2.12 1cqiA1 VAL 52 HG13 0.02 -0.05 -0.38 -0.04 0.97 0.52 1cqiA1 VAL 52 HG23 0.22 -0.04 -0.26 -0.04 0.95 0.83 1cqiA1 PHE 53 H -0.12 0.65 0.38 -0.55 8.34 8.70 1cqiA1 PHE 53 HA 0.01 0.17 1.13 -0.75 4.62 5.17 1cqiA1 PHE 53 HB2 -0.01 0.04 -0.07 -0.04 3.15 3.07 1cqiA1 PHE 53 HB3 -0.00 -0.18 0.04 -0.04 3.06 2.88 1cqiA1 PHE 53 HD2 -0.01 -0.05 -0.14 -0.04 7.28 7.03 1cqiA1 PHE 53 HE2 -0.01 0.06 -0.10 -0.04 7.38 7.29 1cqiA1 PHE 53 HZ -0.01 0.12 -0.09 -0.04 7.32 7.30 1cqiA1 ASN 54 H 0.17 0.18 0.18 -0.55 8.53 8.51 1cqiA1 ASN 54 HA 0.07 0.05 0.57 -0.75 4.76 4.69 1cqiA1 ASN 54 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1cqiA1 ASN 54 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 1cqiA1 ASN 54 HD21 0.04 0.15 0.01 -0.04 7.03 7.19 1cqiA1 ASN 54 HD22 0.04 0.07 0.04 -0.04 7.74 7.84 1cqiA1 THR 55 H 0.05 0.08 0.07 -0.55 8.28 7.93 1cqiA1 THR 55 HA 0.04 0.36 1.09 -0.75 4.39 5.12 1cqiA1 THR 55 HB 0.00 -0.11 0.08 -0.04 4.32 4.25 1cqiA1 THR 55 HG23 0.01 0.04 -0.08 -0.04 1.22 1.16 1cqiA1 VAL 56 H 0.02 0.24 0.08 -0.55 8.24 8.04 1cqiA1 VAL 56 HA 0.05 0.09 0.26 -0.75 4.13 3.77 1cqiA1 VAL 56 HB 0.01 0.08 -0.04 -0.04 2.12 2.13 1cqiA1 VAL 56 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1cqiA1 VAL 56 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1cqiA1 ARG 57 H -0.01 -0.03 -0.33 -0.55 8.46 7.55 1cqiA1 ARG 57 HA -0.03 0.28 0.46 -0.75 4.34 4.30 1cqiA1 ARG 57 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.86 1cqiA1 ARG 57 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.65 1cqiA1 ARG 57 HG2 -0.04 0.01 -0.06 -0.04 1.67 1.54 1cqiA1 ARG 57 HG3 -0.02 0.14 0.03 -0.04 1.67 1.77 1cqiA1 ARG 57 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.06 1cqiA1 ARG 57 HD3 -0.02 0.10 -0.03 -0.04 3.22 3.23 1cqiA1 GLU 58 H -0.07 -0.04 -0.15 -0.55 8.60 7.81 1cqiA1 GLU 58 HA -0.19 0.11 0.32 -0.75 4.29 3.78 1cqiA1 GLU 58 HB2 -0.19 -0.03 0.07 -0.04 2.09 1.90 1cqiA1 GLU 58 HB3 -0.41 0.08 0.05 -0.04 1.99 1.67 1cqiA1 GLU 58 HG2 -0.10 0.12 0.06 -0.04 2.34 2.38 1cqiA1 GLU 58 HG3 -0.05 -0.13 0.10 -0.04 2.34 2.22 1cqiA1 ALA 59 H -0.07 0.21 -0.68 -0.55 8.40 7.32 1cqiA1 ALA 59 HA -0.24 0.08 0.34 -0.75 4.34 3.77 1cqiA1 ALA 59 HB3 0.26 0.03 -0.08 -0.04 1.41 1.59 1cqiA1 VAL 60 H -0.01 0.47 -0.01 -0.55 8.24 8.14 1cqiA1 VAL 60 HA 0.01 -0.08 0.30 -0.75 4.13 3.60 1cqiA1 VAL 60 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1cqiA1 VAL 60 HG13 -0.01 0.09 0.06 -0.04 0.97 1.07 1cqiA1 VAL 60 HG23 0.00 0.07 -0.02 -0.04 0.95 0.96 1cqiA1 ALA 61 H -0.10 0.20 -0.88 -0.55 8.40 7.08 1cqiA1 ALA 61 HA -0.04 0.13 0.63 -0.75 4.34 4.31 1cqiA1 ALA 61 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.35 1cqiA1 ALA 62 H -0.18 0.32 0.13 -0.55 8.40 8.12 1cqiA1 ALA 62 HA -0.04 0.01 0.27 -0.75 4.34 3.83 1cqiA1 ALA 62 HB3 -0.16 -0.02 0.15 -0.04 1.41 1.33 1cqiA1 THR 63 H 0.01 0.20 -0.55 -0.55 8.28 7.39 1cqiA1 THR 63 HA 0.05 0.26 1.10 -0.75 4.39 5.03 1cqiA1 THR 63 HB 0.05 0.00 0.01 -0.04 4.32 4.34 1cqiA1 THR 63 HG23 0.20 0.01 -0.20 -0.04 1.22 1.20 1cqiA1 GLY 64 H 0.01 0.18 -0.10 -0.55 8.43 7.97 1cqiA1 GLY 64 HA2 -0.00 0.19 0.41 -0.51 4.01 4.11 1cqiA1 GLY 64 HA3 0.00 0.04 0.46 -0.51 4.01 4.00 1cqiA1 ALA 65 H 0.02 -0.08 -0.26 -0.55 8.40 7.53 1cqiA1 ALA 65 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1cqiA1 ALA 65 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.22 1cqiA1 THR 66 H -0.00 0.34 0.33 -0.55 8.28 8.40 1cqiA1 THR 66 HA -0.01 0.30 1.17 -0.75 4.39 5.10 1cqiA1 THR 66 HB -0.01 -0.05 0.21 -0.04 4.32 4.42 1cqiA1 THR 66 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.10 1cqiA1 ALA 67 H -0.01 0.30 0.29 -0.55 8.40 8.44 1cqiA1 ALA 67 HA -0.02 0.26 1.08 -0.75 4.34 4.91 1cqiA1 ALA 67 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.32 1cqiA1 SER 68 H -0.02 0.76 0.45 -0.55 8.46 9.09 1cqiA1 SER 68 HA -0.02 0.41 1.06 -0.75 4.49 5.18 1cqiA1 SER 68 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.77 1cqiA1 SER 68 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 1cqiA1 VAL 69 H -0.01 0.51 0.39 -0.55 8.24 8.59 1cqiA1 VAL 69 HA -0.10 0.27 0.99 -0.75 4.13 4.54 1cqiA1 VAL 69 HB -0.04 0.05 -0.01 -0.04 2.12 2.08 1cqiA1 VAL 69 HG13 0.08 0.02 0.03 -0.04 0.97 1.06 1cqiA1 VAL 69 HG23 -0.23 -0.02 -0.15 -0.04 0.95 0.51 1cqiA1 ILE 70 H -0.18 0.91 0.49 -0.55 8.25 8.93 1cqiA1 ILE 70 HA -0.04 0.24 1.22 -0.75 4.18 4.84 1cqiA1 ILE 70 HB -0.08 -0.09 0.19 -0.04 1.89 1.87 1cqiA1 ILE 70 HG12 -0.01 0.00 -0.19 -0.04 1.49 1.24 1cqiA1 ILE 70 HG13 -0.05 0.04 -0.33 -0.04 1.21 0.82 1cqiA1 ILE 70 HG23 0.00 -0.07 -0.07 -0.04 0.93 0.75 1cqiA1 ILE 70 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 1cqiA1 TYR 71 H 0.10 0.74 0.17 -0.55 8.29 8.75 1cqiA1 TYR 71 HA 0.06 0.02 0.78 -0.75 4.56 4.67 1cqiA1 TYR 71 HB2 0.09 0.20 0.09 -0.04 3.06 3.40 1cqiA1 TYR 71 HB3 0.08 -0.13 0.12 -0.04 2.98 3.01 1cqiA1 TYR 71 HD2 0.12 -0.01 -0.15 -0.04 7.15 7.07 1cqiA1 TYR 71 HE2 0.13 0.02 -0.16 -0.04 6.85 6.80 1cqiA1 VAL 72 H 0.05 0.12 -0.15 -0.55 8.24 7.71 1cqiA1 VAL 72 HA 0.07 0.29 1.11 -0.75 4.13 4.85 1cqiA1 VAL 72 HB 0.05 -0.07 -0.02 -0.04 2.12 2.04 1cqiA1 VAL 72 HG13 0.09 0.03 -0.32 -0.04 0.97 0.72 1cqiA1 VAL 72 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1cqiA1 PRO 73 HA 0.11 0.01 0.39 -0.51 4.44 4.44 1cqiA1 PRO 73 HB2 0.37 -0.02 0.01 -0.04 2.28 2.60 1cqiA1 PRO 73 HB3 0.17 0.08 0.09 -0.04 2.02 2.31 1cqiA1 PRO 73 HG2 -0.01 0.09 0.09 -0.04 2.03 2.15 1cqiA1 PRO 73 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 1cqiA1 PRO 73 HD2 -0.00 0.11 0.15 -0.04 3.68 3.89 1cqiA1 PRO 73 HD3 0.04 0.24 0.30 -0.04 3.65 4.19 1cqiA1 ALA 74 H 0.08 0.18 0.15 -0.55 8.40 8.27 1cqiA1 ALA 74 HA 0.05 -0.02 0.26 -0.75 4.34 3.88 1cqiA1 ALA 74 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 1cqiA1 PRO 75 HA -0.18 0.07 0.41 -0.51 4.44 4.23 1cqiA1 PRO 75 HB2 -0.84 0.04 -0.07 -0.04 2.28 1.37 1cqiA1 PRO 75 HB3 -0.42 0.06 0.10 -0.04 2.02 1.72 1cqiA1 PRO 75 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 1cqiA1 PRO 75 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 1cqiA1 PRO 75 HD2 0.19 0.03 -0.34 -0.04 3.68 3.52 1cqiA1 PRO 75 HD3 0.05 0.08 0.11 -0.04 3.65 3.85 1cqiA1 PHE 76 H 0.27 0.49 -0.49 -0.55 8.34 8.05 1cqiA1 PHE 76 HA 0.00 0.23 1.02 -0.75 4.62 5.12 1cqiA1 PHE 76 HB2 0.01 0.02 -0.09 -0.04 3.15 3.05 1cqiA1 PHE 76 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 1cqiA1 PHE 76 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 1cqiA1 PHE 76 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 1cqiA1 PHE 76 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1cqiA1 CYS 77 H 0.11 0.45 -0.03 -0.55 8.50 8.48 1cqiA1 CYS 77 HA 0.08 0.01 0.35 -0.75 4.58 4.26 1cqiA1 CYS 77 HB2 0.06 0.10 0.07 -0.04 2.97 3.15 1cqiA1 CYS 77 HB3 0.02 -0.01 -0.02 -0.04 2.97 2.91 1cqiA1 LYS 78 H 0.02 0.24 -0.10 -0.55 8.42 8.01 1cqiA1 LYS 78 HA 0.00 0.07 0.35 -0.75 4.32 3.99 1cqiA1 LYS 78 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.84 1cqiA1 LYS 78 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1cqiA1 LYS 78 HG2 -0.00 0.03 -0.35 -0.04 1.46 1.10 1cqiA1 LYS 78 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1cqiA1 LYS 78 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1cqiA1 LYS 78 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1cqiA1 LYS 78 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.85 1cqiA1 LYS 78 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1cqiA1 ASP 79 H 0.04 0.15 -0.49 -0.55 8.40 7.56 1cqiA1 ASP 79 HA 0.02 0.08 0.37 -0.75 4.63 4.36 1cqiA1 ASP 79 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 1cqiA1 ASP 79 HB3 0.10 0.17 0.09 -0.04 2.70 3.02 1cqiA1 SER 80 H 0.05 0.41 -0.14 -0.55 8.46 8.23 1cqiA1 SER 80 HA 0.03 0.10 0.87 -0.75 4.49 4.73 1cqiA1 SER 80 HB2 0.03 -0.05 -0.01 -0.04 3.95 3.88 1cqiA1 SER 80 HB3 0.04 0.01 0.00 -0.04 3.93 3.94 1cqiA1 ILE 81 H 0.02 0.68 0.04 -0.55 8.25 8.44 1cqiA1 ILE 81 HA -0.01 0.00 0.34 -0.75 4.18 3.76 1cqiA1 ILE 81 HB -0.00 0.06 0.05 -0.04 1.89 1.95 1cqiA1 ILE 81 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 1cqiA1 ILE 81 HG13 0.00 0.08 -0.03 -0.04 1.21 1.22 1cqiA1 ILE 81 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.67 1cqiA1 ILE 81 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1cqiA1 LEU 82 H 0.01 0.39 -0.42 -0.55 8.37 7.79 1cqiA1 LEU 82 HA -0.00 0.08 0.39 -0.75 4.35 4.06 1cqiA1 LEU 82 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 1cqiA1 LEU 82 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.51 1cqiA1 LEU 82 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 1cqiA1 LEU 82 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 1cqiA1 LEU 82 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1cqiA1 GLU 83 H 0.01 0.30 -0.18 -0.55 8.60 8.18 1cqiA1 GLU 83 HA 0.01 0.02 0.27 -0.75 4.29 3.83 1cqiA1 GLU 83 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1cqiA1 GLU 83 HB3 0.02 -0.02 0.20 -0.04 1.99 2.15 1cqiA1 GLU 83 HG2 0.01 -0.00 -0.22 -0.04 2.34 2.08 1cqiA1 GLU 83 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1cqiA1 ALA 84 H 0.00 0.63 -0.38 -0.55 8.40 8.11 1cqiA1 ALA 84 HA 0.00 -0.06 0.22 -0.75 4.34 3.75 1cqiA1 ALA 84 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1cqiA1 ILE 85 H -0.01 0.37 -0.11 -0.55 8.25 7.96 1cqiA1 ILE 85 HA -0.01 0.06 0.25 -0.75 4.18 3.72 1cqiA1 ILE 85 HB -0.01 0.07 0.06 -0.04 1.89 1.97 1cqiA1 ILE 85 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 1cqiA1 ILE 85 HG13 -0.01 0.29 0.11 -0.04 1.21 1.56 1cqiA1 ILE 85 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 1cqiA1 ILE 85 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1cqiA1 ASP 86 H -0.00 0.36 -0.38 -0.55 8.40 7.84 1cqiA1 ASP 86 HA -0.01 0.06 0.43 -0.75 4.63 4.36 1cqiA1 ASP 86 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1cqiA1 ASP 86 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 1cqiA1 ALA 87 H -0.01 0.64 -0.03 -0.55 8.40 8.46 1cqiA1 ALA 87 HA -0.01 0.04 0.58 -0.75 4.34 4.19 1cqiA1 ALA 87 HB3 -0.01 -0.06 -0.07 -0.04 1.41 1.23 1cqiA1 GLY 88 H -0.01 0.31 -0.78 -0.55 8.43 7.40 1cqiA1 GLY 88 HA2 -0.01 0.15 0.27 -0.51 4.01 3.92 1cqiA1 GLY 88 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 1cqiA1 ILE 89 H -0.01 0.09 -0.19 -0.55 8.25 7.59 1cqiA1 ILE 89 HA -0.01 0.19 0.59 -0.75 4.18 4.20 1cqiA1 ILE 89 HB -0.01 -0.10 -0.21 -0.04 1.89 1.52 1cqiA1 ILE 89 HG12 -0.01 0.12 -0.37 -0.04 1.49 1.19 1cqiA1 ILE 89 HG13 -0.00 -0.16 -0.20 -0.04 1.21 0.80 1cqiA1 ILE 89 HG23 -0.02 -0.03 -0.36 -0.04 0.93 0.48 1cqiA1 ILE 89 HD13 -0.00 0.01 -0.32 -0.04 0.88 0.53 1cqiA1 LYS 90 H -0.01 0.48 0.24 -0.55 8.42 8.56 1cqiA1 LYS 90 HA -0.02 0.24 1.13 -0.75 4.32 4.92 1cqiA1 LYS 90 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1cqiA1 LYS 90 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 1cqiA1 LYS 90 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1cqiA1 LYS 90 HG3 -0.02 0.03 0.17 -0.04 1.46 1.59 1cqiA1 LYS 90 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 1cqiA1 LYS 90 HD3 -0.01 0.06 -0.33 -0.04 1.68 1.35 1cqiA1 LYS 90 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.87 1cqiA1 LYS 90 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1cqiA1 LEU 91 H -0.02 0.24 0.20 -0.55 8.37 8.25 1cqiA1 LEU 91 HA -0.03 0.25 0.90 -0.75 4.35 4.71 1cqiA1 LEU 91 HB2 -0.03 0.10 -0.04 -0.04 1.64 1.63 1cqiA1 LEU 91 HB3 -0.02 -0.10 0.15 -0.04 1.64 1.63 1cqiA1 LEU 91 HG -0.04 -0.09 -0.37 -0.04 1.64 1.10 1cqiA1 LEU 91 HD13 -0.04 0.06 0.02 -0.04 0.93 0.93 1cqiA1 LEU 91 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.67 1cqiA1 ILE 92 H -0.04 1.16 0.42 -0.55 8.25 9.24 1cqiA1 ILE 92 HA -0.04 0.26 1.15 -0.75 4.18 4.80 1cqiA1 ILE 92 HB -0.04 0.04 0.04 -0.04 1.89 1.90 1cqiA1 ILE 92 HG12 -0.02 -0.04 -0.13 -0.04 1.49 1.25 1cqiA1 ILE 92 HG13 -0.03 0.01 -0.43 -0.04 1.21 0.72 1cqiA1 ILE 92 HG23 -0.04 -0.05 -0.22 -0.04 0.93 0.58 1cqiA1 ILE 92 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1cqiA1 ILE 93 H -0.06 0.79 0.47 -0.55 8.25 8.90 1cqiA1 ILE 93 HA -0.07 0.31 1.17 -0.75 4.18 4.83 1cqiA1 ILE 93 HB -0.09 -0.13 0.21 -0.04 1.89 1.85 1cqiA1 ILE 93 HG12 -0.05 0.05 -0.27 -0.04 1.49 1.18 1cqiA1 ILE 93 HG13 -0.05 0.00 -0.12 -0.04 1.21 1.00 1cqiA1 ILE 93 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1cqiA1 ILE 93 HD13 -0.05 0.05 -0.14 -0.04 0.88 0.69 1cqiA1 THR 94 H -0.08 0.61 0.22 -0.55 8.28 8.48 1cqiA1 THR 94 HA -0.13 0.08 1.27 -0.75 4.39 4.85 1cqiA1 THR 94 HB -0.06 -0.07 0.04 -0.04 4.32 4.19 1cqiA1 THR 94 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1cqiA1 ILE 95 H -0.24 0.59 0.32 -0.55 8.25 8.38 1cqiA1 ILE 95 HA -0.08 0.10 0.51 -0.75 4.18 3.96 1cqiA1 ILE 95 HB -0.17 0.03 0.18 -0.04 1.89 1.88 1cqiA1 ILE 95 HG12 -0.57 0.08 -0.04 -0.04 1.49 0.92 1cqiA1 ILE 95 HG13 -0.29 0.02 -0.10 -0.04 1.21 0.80 1cqiA1 ILE 95 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.87 1cqiA1 ILE 95 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.55 1cqiA1 THR 96 H -0.04 0.17 0.09 -0.55 8.28 7.96 1cqiA1 THR 96 HA 0.06 0.00 0.33 -0.75 4.39 4.03 1cqiA1 THR 96 HB 0.00 -0.05 -0.07 -0.04 4.32 4.16 1cqiA1 THR 96 HG23 0.04 -0.05 -0.26 -0.04 1.22 0.91 1cqiA1 GLU 97 H 0.05 0.22 0.23 -0.55 8.60 8.54 1cqiA1 GLU 97 HA 0.00 0.16 1.09 -0.75 4.29 4.78 1cqiA1 GLU 97 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1cqiA1 GLU 97 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 1cqiA1 GLU 97 HG2 0.01 -0.12 0.13 -0.04 2.34 2.32 1cqiA1 GLU 97 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 1cqiA1 GLY 98 H 0.00 0.15 0.17 -0.55 8.43 8.20 1cqiA1 GLY 98 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1cqiA1 GLY 98 HA3 0.01 0.19 0.79 -0.51 4.01 4.50 1cqiA1 ILE 99 H -0.00 0.04 -0.04 -0.55 8.25 7.69 1cqiA1 ILE 99 HA -0.01 0.16 0.61 -0.75 4.18 4.19 1cqiA1 ILE 99 HB -0.02 0.00 0.05 -0.04 1.89 1.89 1cqiA1 ILE 99 HG12 0.01 0.02 -0.05 -0.04 1.49 1.42 1cqiA1 ILE 99 HG13 0.00 -0.06 -0.19 -0.04 1.21 0.92 1cqiA1 ILE 99 HG23 -0.01 0.05 -0.13 -0.04 0.93 0.79 1cqiA1 ILE 99 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1cqiA1 PRO 100 HA -0.02 0.06 0.38 -0.51 4.44 4.35 1cqiA1 PRO 100 HB2 -0.02 -0.11 0.08 -0.04 2.28 2.19 1cqiA1 PRO 100 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1cqiA1 PRO 100 HG2 -0.03 0.07 0.07 -0.04 2.03 2.10 1cqiA1 PRO 100 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 1cqiA1 PRO 100 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 1cqiA1 PRO 100 HD3 -0.02 0.33 0.31 -0.04 3.65 4.23 1cqiA1 THR 101 H -0.02 0.17 0.19 -0.55 8.28 8.08 1cqiA1 THR 101 HA -0.02 0.13 0.37 -0.75 4.39 4.11 1cqiA1 THR 101 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 1cqiA1 THR 101 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 1cqiA1 LEU 102 H -0.02 0.11 -0.15 -0.55 8.37 7.77 1cqiA1 LEU 102 HA -0.02 0.11 0.40 -0.75 4.35 4.09 1cqiA1 LEU 102 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 1cqiA1 LEU 102 HB3 -0.02 0.06 0.02 -0.04 1.64 1.67 1cqiA1 LEU 102 HG -0.01 -0.07 0.03 -0.04 1.64 1.54 1cqiA1 LEU 102 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1cqiA1 LEU 102 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1cqiA1 ASP 103 H -0.02 0.32 -0.53 -0.55 8.40 7.62 1cqiA1 ASP 103 HA -0.02 0.09 0.50 -0.75 4.63 4.45 1cqiA1 ASP 103 HB2 -0.02 0.26 0.09 -0.04 2.71 3.00 1cqiA1 ASP 103 HB3 -0.02 -0.05 -0.06 -0.04 2.70 2.53 1cqiA1 MET 104 H -0.02 0.35 -0.06 -0.55 8.47 8.19 1cqiA1 MET 104 HA -0.02 0.00 0.33 -0.75 4.52 4.07 1cqiA1 MET 104 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 1cqiA1 MET 104 HB3 -0.03 0.16 -0.06 -0.04 2.03 2.06 1cqiA1 MET 104 HG2 -0.03 -0.10 -0.03 -0.04 2.63 2.43 1cqiA1 MET 104 HG3 -0.04 0.13 0.03 -0.04 2.56 2.64 1cqiA1 MET 104 HE3 -0.04 0.05 -0.08 -0.04 2.10 1.98 1cqiA1 LEU 105 H -0.02 0.50 -0.15 -0.55 8.37 8.15 1cqiA1 LEU 105 HA -0.02 0.05 0.34 -0.75 4.35 3.96 1cqiA1 LEU 105 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1cqiA1 LEU 105 HB3 -0.02 0.06 0.08 -0.04 1.64 1.71 1cqiA1 LEU 105 HG -0.02 0.00 0.04 -0.04 1.64 1.63 1cqiA1 LEU 105 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1cqiA1 LEU 105 HD23 -0.02 0.02 -0.30 -0.04 0.89 0.55 1cqiA1 THR 106 H -0.02 0.32 -0.36 -0.55 8.28 7.67 1cqiA1 THR 106 HA -0.02 0.05 0.43 -0.75 4.39 4.10 1cqiA1 THR 106 HB -0.02 0.08 0.14 -0.04 4.32 4.48 1cqiA1 THR 106 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 1cqiA1 VAL 107 H -0.02 0.50 -0.05 -0.55 8.24 8.12 1cqiA1 VAL 107 HA -0.02 -0.01 0.36 -0.75 4.13 3.71 1cqiA1 VAL 107 HB -0.02 0.06 0.15 -0.04 2.12 2.27 1cqiA1 VAL 107 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.66 1cqiA1 VAL 107 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 1cqiA1 LYS 108 H -0.03 0.83 -0.14 -0.55 8.42 8.53 1cqiA1 LYS 108 HA -0.03 0.02 0.36 -0.75 4.32 3.92 1cqiA1 LYS 108 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.79 1cqiA1 LYS 108 HB3 -0.03 0.09 0.07 -0.04 1.79 1.88 1cqiA1 LYS 108 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1cqiA1 LYS 108 HG3 -0.03 -0.03 -0.36 -0.04 1.46 1.00 1cqiA1 LYS 108 HD2 -0.04 -0.08 -0.00 -0.04 1.69 1.53 1cqiA1 LYS 108 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 1cqiA1 LYS 108 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.83 1cqiA1 LYS 108 HE3 -0.04 -0.08 -0.06 -0.04 2.99 2.76 1cqiA1 VAL 109 H -0.02 0.37 -0.16 -0.55 8.24 7.88 1cqiA1 VAL 109 HA -0.02 -0.02 0.39 -0.75 4.13 3.72 1cqiA1 VAL 109 HB -0.02 0.20 0.17 -0.04 2.12 2.43 1cqiA1 VAL 109 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 1cqiA1 VAL 109 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 1cqiA1 LYS 110 H -0.02 0.36 -0.31 -0.55 8.42 7.89 1cqiA1 LYS 110 HA -0.01 0.01 0.48 -0.75 4.32 4.04 1cqiA1 LYS 110 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1cqiA1 LYS 110 HB3 -0.02 0.09 0.09 -0.04 1.79 1.92 1cqiA1 LYS 110 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 1cqiA1 LYS 110 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 1cqiA1 LYS 110 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 1cqiA1 LYS 110 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1cqiA1 LYS 110 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.85 1cqiA1 LYS 110 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1cqiA1 LEU 111 H -0.02 0.55 -0.04 -0.55 8.37 8.32 1cqiA1 LEU 111 HA -0.02 -0.06 0.28 -0.75 4.35 3.80 1cqiA1 LEU 111 HB2 -0.03 0.12 0.20 -0.04 1.64 1.89 1cqiA1 LEU 111 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.62 1cqiA1 LEU 111 HG -0.03 0.05 -0.07 -0.04 1.64 1.55 1cqiA1 LEU 111 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.72 1cqiA1 LEU 111 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.62 1cqiA1 ASP 112 H -0.02 0.36 -0.31 -0.55 8.40 7.88 1cqiA1 ASP 112 HA -0.03 0.12 0.64 -0.75 4.63 4.62 1cqiA1 ASP 112 HB2 -0.02 0.01 0.19 -0.04 2.71 2.85 1cqiA1 ASP 112 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 1cqiA1 GLU 113 H -0.02 0.37 0.12 -0.55 8.60 8.52 1cqiA1 GLU 113 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 1cqiA1 GLU 113 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 1cqiA1 GLU 113 HB3 -0.01 0.10 0.21 -0.04 1.99 2.25 1cqiA1 GLU 113 HG2 -0.01 0.06 -0.20 -0.04 2.34 2.15 1cqiA1 GLU 113 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1cqiA1 ALA 114 H -0.02 0.38 -0.50 -0.55 8.40 7.72 1cqiA1 ALA 114 HA -0.01 0.16 0.84 -0.75 4.34 4.57 1cqiA1 ALA 114 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.36 1cqiA1 GLY 115 H -0.02 0.73 -0.09 -0.55 8.43 8.50 1cqiA1 GLY 115 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1cqiA1 GLY 115 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.93 1cqiA1 VAL 116 H -0.02 0.20 -0.01 -0.55 8.24 7.86 1cqiA1 VAL 116 HA -0.02 0.23 0.85 -0.75 4.13 4.44 1cqiA1 VAL 116 HB -0.02 -0.08 -0.00 -0.04 2.12 1.97 1cqiA1 VAL 116 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 1cqiA1 VAL 116 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 1cqiA1 ARG 117 H -0.03 0.37 0.11 -0.55 8.46 8.36 1cqiA1 ARG 117 HA -0.04 0.25 1.13 -0.75 4.34 4.92 1cqiA1 ARG 117 HB2 -0.04 0.08 -0.01 -0.04 1.90 1.89 1cqiA1 ARG 117 HB3 -0.04 0.03 0.26 -0.04 1.80 2.01 1cqiA1 ARG 117 HG2 -0.05 -0.09 -0.14 -0.04 1.67 1.35 1cqiA1 ARG 117 HG3 -0.05 0.04 -0.14 -0.04 1.67 1.48 1cqiA1 ARG 117 HD2 -0.05 0.07 -0.03 -0.04 3.22 3.17 1cqiA1 ARG 117 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1cqiA1 MET 118 H -0.05 0.32 0.12 -0.55 8.47 8.32 1cqiA1 MET 118 HA -0.05 0.37 1.22 -0.75 4.52 5.31 1cqiA1 MET 118 HB2 -0.04 -0.00 -0.16 -0.04 2.15 1.91 1cqiA1 MET 118 HB3 -0.05 -0.02 -0.03 -0.04 2.03 1.89 1cqiA1 MET 118 HG2 -0.05 0.03 -0.26 -0.04 2.63 2.31 1cqiA1 MET 118 HG3 -0.04 -0.07 -0.15 -0.04 2.56 2.26 1cqiA1 MET 118 HE3 -0.05 0.01 -0.29 -0.04 2.10 1.73 1cqiA1 ILE 119 H -0.06 0.70 0.39 -0.55 8.25 8.73 1cqiA1 ILE 119 HA -0.07 0.18 0.89 -0.75 4.18 4.42 1cqiA1 ILE 119 HB -0.06 -0.10 0.15 -0.04 1.89 1.84 1cqiA1 ILE 119 HG12 -0.06 0.00 -0.28 -0.04 1.49 1.12 1cqiA1 ILE 119 HG13 -0.06 -0.01 -0.11 -0.04 1.21 0.99 1cqiA1 ILE 119 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.75 1cqiA1 ILE 119 HD13 -0.07 0.04 -0.10 -0.04 0.88 0.70 1cqiA1 GLY 120 H -0.08 0.31 0.20 -0.55 8.43 8.32 1cqiA1 GLY 120 HA2 -0.08 0.15 0.12 -0.51 4.01 3.69 1cqiA1 GLY 120 HA3 -0.07 0.11 0.89 -0.51 4.01 4.43 1cqiA1 PRO 121 HA -0.06 0.49 0.43 -0.51 4.44 4.79 1cqiA1 PRO 121 HB2 -0.03 0.05 0.06 -0.04 2.28 2.31 1cqiA1 PRO 121 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 1cqiA1 PRO 121 HG2 -0.05 -0.06 -0.09 -0.04 2.03 1.79 1cqiA1 PRO 121 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.94 1cqiA1 PRO 121 HD2 -0.06 0.10 0.32 -0.04 3.68 4.00 1cqiA1 PRO 121 HD3 -0.05 0.11 0.10 -0.04 3.65 3.77 1cqiA1 ASN 122 H -0.04 0.50 0.08 -0.55 8.53 8.53 1cqiA1 ASN 122 HA -0.02 0.07 0.45 -0.75 4.76 4.51 1cqiA1 ASN 122 HB2 -0.05 -0.11 0.02 -0.04 2.88 2.70 1cqiA1 ASN 122 HB3 -0.09 0.11 0.46 -0.04 2.79 3.22 1cqiA1 ASN 122 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 1cqiA1 ASN 122 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.58 1cqiA1 CYS 123 H -0.00 0.54 0.25 -0.55 8.50 8.74 1cqiA1 CYS 123 HA 0.01 -0.01 0.41 -0.75 4.58 4.23 1cqiA1 CYS 123 HB2 0.00 0.04 0.05 -0.04 2.97 3.01 1cqiA1 CYS 123 HB3 0.03 0.01 0.20 -0.04 2.97 3.17 1cqiA1 PRO 124 HA -0.03 0.16 0.75 -0.51 4.44 4.81 1cqiA1 PRO 124 HB2 -0.05 0.09 0.12 -0.04 2.28 2.40 1cqiA1 PRO 124 HB3 -0.06 0.02 -0.26 -0.04 2.02 1.68 1cqiA1 PRO 124 HG2 -0.06 -0.05 -0.15 -0.04 2.03 1.72 1cqiA1 PRO 124 HG3 -0.07 0.14 -0.15 -0.04 2.03 1.91 1cqiA1 PRO 124 HD2 -0.06 -0.09 -0.03 -0.04 3.68 3.46 1cqiA1 PRO 124 HD3 -0.06 0.08 -0.44 -0.04 3.65 3.19 1cqiA1 GLY 125 H -0.03 0.22 0.07 -0.55 8.43 8.14 1cqiA1 GLY 125 HA2 -0.04 0.04 0.46 -0.51 4.01 3.96 1cqiA1 GLY 125 HA3 -0.00 0.10 0.81 -0.51 4.01 4.41 1cqiA1 VAL 126 H -0.05 0.64 0.30 -0.55 8.24 8.58 1cqiA1 VAL 126 HA -0.02 0.48 0.96 -0.75 4.13 4.79 1cqiA1 VAL 126 HB -0.04 -0.07 0.03 -0.04 2.12 1.99 1cqiA1 VAL 126 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 1cqiA1 VAL 126 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.77 1cqiA1 ILE 127 H -0.04 0.47 0.23 -0.55 8.25 8.36 1cqiA1 ILE 127 HA -0.13 0.22 0.82 -0.75 4.18 4.34 1cqiA1 ILE 127 HB -0.22 -0.10 -0.23 -0.04 1.89 1.29 1cqiA1 ILE 127 HG12 -0.28 0.01 -0.37 -0.04 1.49 0.81 1cqiA1 ILE 127 HG13 -0.39 0.17 0.07 -0.04 1.21 1.01 1cqiA1 ILE 127 HG23 -0.28 0.00 -0.06 -0.04 0.93 0.54 1cqiA1 ILE 127 HD13 -0.73 -0.03 -0.21 -0.04 0.88 -0.12 1cqiA1 THR 128 H -0.05 0.59 0.16 -0.55 8.28 8.42 1cqiA1 THR 128 HA 0.02 0.26 1.00 -0.75 4.39 4.92 1cqiA1 THR 128 HB 0.03 -0.15 0.19 -0.04 4.32 4.35 1cqiA1 THR 128 HG23 0.05 0.08 0.14 -0.04 1.22 1.44 1cqiA1 PRO 129 HA 0.16 -0.07 0.28 -0.51 4.44 4.30 1cqiA1 PRO 129 HB2 0.08 0.07 -0.00 -0.04 2.28 2.39 1cqiA1 PRO 129 HB3 0.12 -0.03 -0.21 -0.04 2.02 1.86 1cqiA1 PRO 129 HG2 0.09 0.11 -0.10 -0.04 2.03 2.10 1cqiA1 PRO 129 HG3 -0.01 -0.08 -0.11 -0.04 2.03 1.79 1cqiA1 PRO 129 HD2 0.06 0.51 0.14 -0.04 3.68 4.34 1cqiA1 PRO 129 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 1cqiA1 GLY 130 H 0.28 0.13 0.02 -0.55 8.43 8.32 1cqiA1 GLY 130 HA2 -0.07 0.02 0.40 -0.51 4.01 3.85 1cqiA1 GLY 130 HA3 0.03 0.15 0.67 -0.51 4.01 4.34 1cqiA1 GLU 131 H 0.09 0.37 -0.63 -0.55 8.60 7.88 1cqiA1 GLU 131 HA 0.05 0.18 0.75 -0.75 4.29 4.52 1cqiA1 GLU 131 HB2 0.05 0.12 0.17 -0.04 2.09 2.39 1cqiA1 GLU 131 HB3 0.04 -0.41 0.13 -0.04 1.99 1.71 1cqiA1 GLU 131 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1cqiA1 GLU 131 HG3 0.04 0.15 0.04 -0.04 2.34 2.52 1cqiA1 CYS 132 H 0.08 0.58 0.18 -0.55 8.50 8.79 1cqiA1 CYS 132 HA 0.11 0.30 0.86 -0.75 4.58 5.10 1cqiA1 CYS 132 HB2 0.03 -0.11 -0.43 -0.04 2.97 2.41 1cqiA1 CYS 132 HB3 -0.00 -0.07 -0.21 -0.04 2.97 2.65 1cqiA1 LYS 133 H -0.03 0.26 0.05 -0.55 8.42 8.13 1cqiA1 LYS 133 HA -0.19 0.16 0.76 -0.75 4.32 4.30 1cqiA1 LYS 133 HB2 -0.78 0.07 -0.24 -0.04 1.87 0.87 1cqiA1 LYS 133 HB3 -0.51 0.02 -0.06 -0.04 1.79 1.20 1cqiA1 LYS 133 HG2 -0.20 -0.03 -0.49 -0.04 1.46 0.70 1cqiA1 LYS 133 HG3 -0.31 -0.05 -0.24 -0.04 1.46 0.82 1cqiA1 LYS 133 HD2 -0.60 -0.03 -0.20 -0.04 1.69 0.83 1cqiA1 LYS 133 HD3 -0.37 0.01 -0.16 -0.04 1.68 1.12 1cqiA1 LYS 133 HE2 -0.13 0.00 -0.22 -0.04 2.99 2.60 1cqiA1 LYS 133 HE3 -0.16 0.15 -0.24 -0.04 2.99 2.70 1cqiA1 ILE 134 H -0.10 0.65 0.14 -0.55 8.25 8.39 1cqiA1 ILE 134 HA -0.02 0.14 0.75 -0.75 4.18 4.29 1cqiA1 ILE 134 HB -0.04 0.01 0.15 -0.04 1.89 1.97 1cqiA1 ILE 134 HG12 -0.01 0.05 -0.14 -0.04 1.49 1.36 1cqiA1 ILE 134 HG13 -0.03 -0.09 -0.54 -0.04 1.21 0.50 1cqiA1 ILE 134 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1cqiA1 ILE 134 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.64 1cqiA1 GLY 135 H -0.02 0.42 0.14 -0.55 8.43 8.42 1cqiA1 GLY 135 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1cqiA1 GLY 135 HA3 -0.06 0.07 0.55 -0.51 4.01 4.05 1cqiA1 ILE 136 H -0.09 0.17 0.10 -0.55 8.25 7.89 1cqiA1 ILE 136 HA -0.56 0.24 0.76 -0.75 4.18 3.87 1cqiA1 ILE 136 HB -0.06 0.01 0.07 -0.04 1.89 1.87 1cqiA1 ILE 136 HG12 -0.01 0.00 0.06 -0.04 1.49 1.51 1cqiA1 ILE 136 HG13 0.10 0.03 -0.24 -0.04 1.21 1.06 1cqiA1 ILE 136 HG23 -0.63 -0.01 -0.10 -0.04 0.93 0.15 1cqiA1 ILE 136 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1cqiA1 GLN 137 H -0.05 -0.02 -0.15 -0.55 8.47 7.71 1cqiA1 GLN 137 HA -0.03 0.11 0.41 -0.75 4.36 4.10 1cqiA1 GLN 137 HB2 -0.31 0.08 -0.01 -0.04 2.15 1.86 1cqiA1 GLN 137 HB3 0.11 -0.06 -0.02 -0.04 2.02 2.00 1cqiA1 GLN 137 HG2 -0.09 0.06 -0.45 -0.04 2.40 1.88 1cqiA1 GLN 137 HG3 0.01 0.04 -0.21 -0.04 2.39 2.19 1cqiA1 GLN 137 HE21 -0.06 0.02 -0.22 -0.04 6.97 6.67 1cqiA1 GLN 137 HE22 -0.00 0.08 -0.23 -0.04 7.69 7.49 1cqiA1 PRO 138 HA -0.01 0.10 0.57 -0.51 4.44 4.59 1cqiA1 PRO 138 HB2 -0.23 -0.02 -0.00 -0.04 2.28 1.99 1cqiA1 PRO 138 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1cqiA1 PRO 138 HG2 -0.47 0.00 0.14 -0.04 2.03 1.65 1cqiA1 PRO 138 HG3 -0.38 0.04 0.06 -0.04 2.03 1.71 1cqiA1 PRO 138 HD2 -0.87 0.05 0.15 -0.04 3.68 2.97 1cqiA1 PRO 138 HD3 -0.25 0.16 0.12 -0.04 3.65 3.64 1cqiA1 GLY 139 H 0.09 0.20 0.09 -0.55 8.43 8.26 1cqiA1 GLY 139 HA2 0.09 0.08 0.25 -0.51 4.01 3.92 1cqiA1 GLY 139 HA3 0.22 0.11 0.25 -0.51 4.01 4.08 1cqiA1 HIS 140 H 0.04 0.04 -0.22 -0.55 8.41 7.73 1cqiA1 HIS 140 HA 0.11 0.30 0.66 -0.75 4.63 4.94 1cqiA1 HIS 140 HB2 0.03 0.07 0.11 -0.04 3.26 3.43 1cqiA1 HIS 140 HB3 0.05 0.01 0.02 -0.04 3.20 3.23 1cqiA1 HIS 140 HD2 0.01 0.04 -0.16 -0.04 6.97 6.81 1cqiA1 HIS 140 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.64 1cqiA1 ILE 141 H -0.28 0.15 -0.27 -0.55 8.25 7.30 1cqiA1 ILE 141 HA -0.10 0.24 0.88 -0.75 4.18 4.44 1cqiA1 ILE 141 HB -0.25 -0.04 0.01 -0.04 1.89 1.58 1cqiA1 ILE 141 HG12 -0.49 -0.04 -0.02 -0.04 1.49 0.90 1cqiA1 ILE 141 HG13 -0.66 0.06 -0.10 -0.04 1.21 0.47 1cqiA1 ILE 141 HG23 -0.19 -0.01 -0.04 -0.04 0.93 0.64 1cqiA1 ILE 141 HD13 -0.37 -0.02 -0.00 -0.04 0.88 0.45 1cqiA1 HIS 142 H 0.11 0.09 -0.32 -0.55 8.41 7.74 1cqiA1 HIS 142 HA 0.01 0.11 0.53 -0.75 4.63 4.52 1cqiA1 HIS 142 HB2 0.06 0.11 -0.07 -0.04 3.26 3.33 1cqiA1 HIS 142 HB3 0.04 0.01 -0.05 -0.04 3.20 3.15 1cqiA1 HIS 142 HD2 0.00 0.04 -0.14 -0.04 6.97 6.82 1cqiA1 HIS 142 HE1 -0.19 0.04 -0.20 -0.04 7.75 7.36 1cqiA1 LYS 143 H 0.14 0.20 0.09 -0.55 8.42 8.30 1cqiA1 LYS 143 HA 0.09 0.16 0.62 -0.75 4.32 4.42 1cqiA1 LYS 143 HB2 0.07 -0.03 -0.30 -0.04 1.87 1.57 1cqiA1 LYS 143 HB3 0.08 0.00 -0.04 -0.04 1.79 1.79 1cqiA1 LYS 143 HG2 0.05 0.08 -0.01 -0.04 1.46 1.54 1cqiA1 LYS 143 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 1cqiA1 LYS 143 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1cqiA1 LYS 143 HD3 0.05 0.15 -0.04 -0.04 1.68 1.80 1cqiA1 LYS 143 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1cqiA1 LYS 143 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 1cqiA1 PRO 144 HA 0.07 0.14 0.54 -0.51 4.44 4.67 1cqiA1 PRO 144 HB2 0.04 -0.01 0.17 -0.04 2.28 2.44 1cqiA1 PRO 144 HB3 0.05 0.11 0.13 -0.04 2.02 2.26 1cqiA1 PRO 144 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 1cqiA1 PRO 144 HG3 0.06 0.05 -0.25 -0.04 2.03 1.85 1cqiA1 PRO 144 HD2 0.05 0.12 0.16 -0.04 3.68 3.96 1cqiA1 PRO 144 HD3 0.07 0.09 0.08 -0.04 3.65 3.84 1cqiA1 GLY 145 H 0.07 0.65 0.17 -0.55 8.43 8.78 1cqiA1 GLY 145 HA2 0.06 0.27 0.99 -0.51 4.01 4.82 1cqiA1 GLY 145 HA3 0.08 -0.22 0.34 -0.51 4.01 3.70 1cqiA1 LYS 146 H 0.10 0.32 -0.05 -0.55 8.42 8.24 1cqiA1 LYS 146 HA 0.05 0.42 0.93 -0.75 4.32 4.96 1cqiA1 LYS 146 HB2 0.05 -0.13 0.30 -0.04 1.87 2.06 1cqiA1 LYS 146 HB3 0.05 0.06 -0.00 -0.04 1.79 1.86 1cqiA1 LYS 146 HG2 0.09 0.18 0.08 -0.04 1.46 1.77 1cqiA1 LYS 146 HG3 0.17 -0.04 -0.06 -0.04 1.46 1.50 1cqiA1 LYS 146 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 1cqiA1 LYS 146 HD3 0.06 -0.04 0.06 -0.04 1.68 1.73 1cqiA1 LYS 146 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1cqiA1 LYS 146 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1cqiA1 VAL 147 H 0.04 0.23 0.12 -0.55 8.24 8.08 1cqiA1 VAL 147 HA -0.07 0.33 1.34 -0.75 4.13 4.98 1cqiA1 VAL 147 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 1cqiA1 VAL 147 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 1cqiA1 VAL 147 HG23 0.01 0.05 -0.11 -0.04 0.95 0.85 1cqiA1 GLY 148 H -0.30 0.67 0.43 -0.55 8.43 8.68 1cqiA1 GLY 148 HA2 -0.19 0.15 1.04 -0.51 4.01 4.50 1cqiA1 GLY 148 HA3 -1.31 0.06 0.36 -0.51 4.01 2.62 1cqiA1 ILE 149 H 0.15 0.42 0.32 -0.55 8.25 8.58 1cqiA1 ILE 149 HA 0.01 0.37 1.12 -0.75 4.18 4.93 1cqiA1 ILE 149 HB 0.10 -0.11 0.08 -0.04 1.89 1.92 1cqiA1 ILE 149 HG12 -0.03 0.09 -0.24 -0.04 1.49 1.27 1cqiA1 ILE 149 HG13 0.00 -0.04 -0.50 -0.04 1.21 0.62 1cqiA1 ILE 149 HG23 0.06 0.00 -0.13 -0.04 0.93 0.82 1cqiA1 ILE 149 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.63 1cqiA1 VAL 150 H 0.13 0.52 0.38 -0.55 8.24 8.72 1cqiA1 VAL 150 HA 0.20 0.41 1.11 -0.75 4.13 5.10 1cqiA1 VAL 150 HB 0.40 -0.06 -0.02 -0.04 2.12 2.40 1cqiA1 VAL 150 HG13 0.31 0.00 -0.14 -0.04 0.97 1.10 1cqiA1 VAL 150 HG23 0.16 -0.03 0.06 -0.04 0.95 1.10 1cqiA1 SER 151 H 0.14 0.47 0.37 -0.55 8.46 8.90 1cqiA1 SER 151 HA 0.26 0.34 0.85 -0.75 4.49 5.19 1cqiA1 SER 151 HB2 0.11 0.02 -0.08 -0.04 3.95 3.96 1cqiA1 SER 151 HB3 0.10 0.03 -0.07 -0.04 3.93 3.95 1cqiA1 ARG 152 H 0.15 0.38 0.25 -0.55 8.46 8.69 1cqiA1 ARG 152 HA -0.07 0.15 0.61 -0.75 4.34 4.27 1cqiA1 ARG 152 HB2 0.07 -0.09 0.12 -0.04 1.90 1.95 1cqiA1 ARG 152 HB3 -0.04 0.06 -0.00 -0.04 1.80 1.78 1cqiA1 ARG 152 HG2 -0.25 0.14 0.01 -0.04 1.67 1.53 1cqiA1 ARG 152 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 1cqiA1 ARG 152 HD2 -0.19 -0.09 0.03 -0.04 3.22 2.93 1cqiA1 ARG 152 HD3 0.06 -0.11 0.08 -0.04 3.22 3.21 1cqiA1 SER 153 H 0.10 0.08 -0.01 -0.55 8.46 8.08 1cqiA1 SER 153 HA 0.26 0.11 0.53 -0.75 4.49 4.64 1cqiA1 SER 153 HB2 0.09 0.08 0.05 -0.04 3.95 4.13 1cqiA1 SER 153 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 1cqiA1 GLY 154 H 0.05 0.12 0.18 -0.55 8.43 8.23 1cqiA1 GLY 154 HA2 -0.00 0.22 0.44 -0.51 4.01 4.16 1cqiA1 GLY 154 HA3 -0.05 0.11 0.36 -0.51 4.01 3.91 1cqiA1 THR 155 H -0.21 0.12 0.07 -0.55 8.28 7.71 1cqiA1 THR 155 HA -1.20 0.10 0.35 -0.75 4.39 2.88 1cqiA1 THR 155 HB -0.19 0.06 -0.03 -0.04 4.32 4.11 1cqiA1 THR 155 HG23 -0.24 0.02 0.04 -0.04 1.22 1.00 1cqiA1 LEU 156 H -0.07 0.05 -0.47 -0.55 8.37 7.34 1cqiA1 LEU 156 HA -0.01 0.06 0.40 -0.75 4.35 4.05 1cqiA1 LEU 156 HB2 0.05 0.06 -0.08 -0.04 1.64 1.62 1cqiA1 LEU 156 HB3 0.09 0.06 -0.07 -0.04 1.64 1.68 1cqiA1 LEU 156 HG 0.03 -0.07 -0.03 -0.04 1.64 1.53 1cqiA1 LEU 156 HD13 0.17 0.01 -0.02 -0.04 0.93 1.05 1cqiA1 LEU 156 HD23 0.06 0.00 -0.03 -0.04 0.89 0.87 1cqiA1 THR 157 H -0.03 0.42 -0.49 -0.55 8.28 7.64 1cqiA1 THR 157 HA 0.07 0.04 0.29 -0.75 4.39 4.04 1cqiA1 THR 157 HB 0.10 0.45 0.18 -0.04 4.32 5.01 1cqiA1 THR 157 HG23 0.23 -0.02 -0.28 -0.04 1.22 1.11 1cqiA1 TYR 158 H 0.16 0.22 -0.16 -0.55 8.29 7.95 1cqiA1 TYR 158 HA -0.08 0.04 0.27 -0.75 4.56 4.04 1cqiA1 TYR 158 HB2 -0.02 0.12 0.07 -0.04 3.06 3.20 1cqiA1 TYR 158 HB3 -0.05 -0.00 0.00 -0.04 2.98 2.89 1cqiA1 TYR 158 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1cqiA1 TYR 158 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 1cqiA1 GLU 159 H 0.06 0.29 -0.40 -0.55 8.60 8.00 1cqiA1 GLU 159 HA 0.01 0.02 0.44 -0.75 4.29 4.00 1cqiA1 GLU 159 HB2 -0.01 0.18 0.16 -0.04 2.09 2.38 1cqiA1 GLU 159 HB3 -0.04 0.02 0.01 -0.04 1.99 1.93 1cqiA1 GLU 159 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1cqiA1 GLU 159 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.24 1cqiA1 ALA 160 H 0.00 0.44 -0.07 -0.55 8.40 8.22 1cqiA1 ALA 160 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 1cqiA1 ALA 160 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1cqiA1 VAL 161 H -0.01 0.42 -0.41 -0.55 8.24 7.70 1cqiA1 VAL 161 HA -0.03 0.06 0.34 -0.75 4.13 3.75 1cqiA1 VAL 161 HB -0.14 0.02 0.06 -0.04 2.12 2.02 1cqiA1 VAL 161 HG13 -0.44 -0.01 -0.43 -0.04 0.97 0.06 1cqiA1 VAL 161 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.71 1cqiA1 LYS 162 H -0.07 0.52 -0.01 -0.55 8.42 8.30 1cqiA1 LYS 162 HA -0.06 0.13 0.38 -0.75 4.32 4.02 1cqiA1 LYS 162 HB2 -0.06 0.06 0.17 -0.04 1.87 2.00 1cqiA1 LYS 162 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 1cqiA1 LYS 162 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1cqiA1 LYS 162 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1cqiA1 LYS 162 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1cqiA1 LYS 162 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.53 1cqiA1 LYS 162 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 1cqiA1 LYS 162 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1cqiA1 GLN 163 H -0.08 0.53 -0.14 -0.55 8.47 8.24 1cqiA1 GLN 163 HA -0.10 0.00 0.39 -0.75 4.36 3.89 1cqiA1 GLN 163 HB2 -0.16 0.10 0.08 -0.04 2.15 2.12 1cqiA1 GLN 163 HB3 -0.33 -0.12 -0.01 -0.04 2.02 1.52 1cqiA1 GLN 163 HG2 -0.16 -0.02 0.08 -0.04 2.40 2.26 1cqiA1 GLN 163 HG3 -0.10 0.08 0.09 -0.04 2.39 2.41 1cqiA1 GLN 163 HE21 -0.13 0.45 0.12 -0.04 6.97 7.37 1cqiA1 GLN 163 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 1cqiA1 THR 164 H -0.09 0.45 -0.42 -0.55 8.28 7.67 1cqiA1 THR 164 HA -0.08 0.02 0.39 -0.75 4.39 3.97 1cqiA1 THR 164 HB -0.03 -0.04 -0.02 -0.04 4.32 4.19 1cqiA1 THR 164 HG23 -0.23 0.00 -0.07 -0.04 1.22 0.88 1cqiA1 THR 165 H 0.01 0.38 -0.26 -0.55 8.28 7.87 1cqiA1 THR 165 HA 0.08 0.06 0.48 -0.75 4.39 4.26 1cqiA1 THR 165 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1cqiA1 THR 165 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1cqiA1 ASP 166 H 0.07 0.63 0.03 -0.55 8.40 8.59 1cqiA1 ASP 166 HA 0.11 0.03 0.34 -0.75 4.63 4.35 1cqiA1 ASP 166 HB2 0.13 0.11 0.12 -0.04 2.71 3.03 1cqiA1 ASP 166 HB3 0.21 -0.06 0.03 -0.04 2.70 2.84 1cqiA1 TYR 167 H 0.34 0.27 -0.57 -0.55 8.29 7.78 1cqiA1 TYR 167 HA 0.10 0.14 0.81 -0.75 4.56 4.86 1cqiA1 TYR 167 HB2 0.26 0.07 0.05 -0.04 3.06 3.41 1cqiA1 TYR 167 HB3 0.51 -0.02 0.17 -0.04 2.98 3.60 1cqiA1 TYR 167 HD2 0.15 0.00 -0.29 -0.04 7.15 6.97 1cqiA1 TYR 167 HE2 0.03 -0.03 -0.13 -0.04 6.85 6.68 1cqiA1 GLY 168 H 0.17 0.43 -0.49 -0.55 8.43 7.99 1cqiA1 GLY 168 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1cqiA1 GLY 168 HA3 -0.01 0.04 0.39 -0.51 4.01 3.92 1cqiA1 PHE 169 H 0.20 0.30 -0.32 -0.55 8.34 7.96 1cqiA1 PHE 169 HA 0.03 -0.01 0.38 -0.75 4.62 4.26 1cqiA1 PHE 169 HB2 0.04 0.06 0.09 -0.04 3.15 3.30 1cqiA1 PHE 169 HB3 0.02 0.01 -0.05 -0.04 3.06 3.00 1cqiA1 PHE 169 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.21 1cqiA1 PHE 169 HE2 0.14 0.07 -0.05 -0.04 7.38 7.51 1cqiA1 PHE 169 HZ 0.08 -0.04 -0.24 -0.04 7.32 7.08 1cqiA1 GLY 170 H 0.20 0.35 -0.15 -0.55 8.43 8.29 1cqiA1 GLY 170 HA2 0.10 0.01 0.24 -0.51 4.01 3.85 1cqiA1 GLY 170 HA3 0.10 0.23 0.47 -0.51 4.01 4.30 1cqiA1 GLN 171 H 0.10 0.56 0.29 -0.55 8.47 8.87 1cqiA1 GLN 171 HA 0.05 0.22 1.17 -0.75 4.36 5.05 1cqiA1 GLN 171 HB2 0.13 -0.04 -0.02 -0.04 2.15 2.18 1cqiA1 GLN 171 HB3 0.09 0.02 -0.09 -0.04 2.02 2.01 1cqiA1 GLN 171 HG2 0.12 -0.07 -0.13 -0.04 2.40 2.28 1cqiA1 GLN 171 HG3 0.05 0.09 -0.27 -0.04 2.39 2.22 1cqiA1 GLN 171 HE21 0.04 0.05 -0.14 -0.04 6.97 6.89 1cqiA1 GLN 171 HE22 0.03 0.04 -0.27 -0.04 7.69 7.45 1cqiA1 SER 172 H 0.04 0.91 0.20 -0.55 8.46 9.07 1cqiA1 SER 172 HA 0.07 0.23 0.47 -0.75 4.49 4.50 1cqiA1 SER 172 HB2 0.11 0.11 -0.14 -0.04 3.95 3.99 1cqiA1 SER 172 HB3 0.05 0.04 -0.27 -0.04 3.93 3.71 1cqiA1 THR 173 H 0.16 0.23 0.18 -0.55 8.28 8.30 1cqiA1 THR 173 HA 0.08 0.22 0.70 -0.75 4.39 4.63 1cqiA1 THR 173 HB 0.12 0.04 -0.24 -0.04 4.32 4.20 1cqiA1 THR 173 HG23 0.20 -0.04 -0.16 -0.04 1.22 1.19 1cqiA1 CYS 174 H 0.05 0.71 0.31 -0.55 8.50 9.02 1cqiA1 CYS 174 HA 0.17 0.22 1.22 -0.75 4.58 5.43 1cqiA1 CYS 174 HB2 0.07 -0.03 0.10 -0.04 2.97 3.07 1cqiA1 CYS 174 HB3 0.12 -0.02 -0.13 -0.04 2.97 2.89 1cqiA1 VAL 175 H 0.16 0.76 0.35 -0.55 8.24 8.96 1cqiA1 VAL 175 HA 0.03 0.26 1.12 -0.75 4.13 4.78 1cqiA1 VAL 175 HB 0.07 0.05 0.15 -0.04 2.12 2.36 1cqiA1 VAL 175 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.61 1cqiA1 VAL 175 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 1cqiA1 GLY 176 H 0.01 0.70 0.25 -0.55 8.43 8.85 1cqiA1 GLY 176 HA2 0.04 0.21 0.97 -0.51 4.01 4.72 1cqiA1 GLY 176 HA3 0.02 -0.02 0.27 -0.51 4.01 3.78 1cqiA1 ILE 177 H -0.04 0.41 0.15 -0.55 8.25 8.23 1cqiA1 ILE 177 HA -0.08 0.11 0.71 -0.75 4.18 4.17 1cqiA1 ILE 177 HB -0.16 0.13 0.25 -0.04 1.89 2.06 1cqiA1 ILE 177 HG12 -0.19 0.03 -0.13 -0.04 1.49 1.16 1cqiA1 ILE 177 HG13 -0.24 0.19 -0.16 -0.04 1.21 0.96 1cqiA1 ILE 177 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1cqiA1 ILE 177 HD13 -0.67 -0.04 -0.06 -0.04 0.88 0.07 1cqiA1 GLY 178 H -0.08 0.10 -0.23 -0.55 8.43 7.67 1cqiA1 GLY 178 HA2 -0.12 0.22 0.31 -0.51 4.01 3.90 1cqiA1 GLY 178 HA3 -0.12 0.18 0.55 -0.51 4.01 4.12 1cqiA1 GLY 179 H -0.25 0.27 0.28 -0.55 8.43 8.18 1cqiA1 GLY 179 HA2 -0.35 0.18 0.63 -0.51 4.01 3.97 1cqiA1 GLY 179 HA3 -0.75 -0.14 0.32 -0.51 4.01 2.93 1cqiA1 ASP 180 H -0.13 0.20 -0.01 -0.55 8.40 7.92 1cqiA1 ASP 180 HA -0.06 -0.09 0.35 -0.75 4.63 4.07 1cqiA1 ASP 180 HB2 -0.07 0.17 -0.08 -0.04 2.71 2.68 1cqiA1 ASP 180 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.55 1cqiA1 PRO 181 HA -0.05 0.18 0.52 -0.51 4.44 4.58 1cqiA1 PRO 181 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1cqiA1 PRO 181 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1cqiA1 PRO 181 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 1cqiA1 PRO 181 HG3 -0.02 0.02 0.03 -0.04 2.03 2.01 1cqiA1 PRO 181 HD2 -0.04 0.06 0.11 -0.04 3.68 3.78 1cqiA1 PRO 181 HD3 -0.03 0.07 0.02 -0.04 3.65 3.67 1cqiA1 ILE 182 H -0.05 0.04 -0.27 -0.55 8.25 7.42 1cqiA1 ILE 182 HA -0.06 0.29 1.00 -0.75 4.18 4.66 1cqiA1 ILE 182 HB -0.04 -0.12 0.11 -0.04 1.89 1.80 1cqiA1 ILE 182 HG12 -0.04 0.13 -0.09 -0.04 1.49 1.46 1cqiA1 ILE 182 HG13 -0.03 -0.14 -0.38 -0.04 1.21 0.61 1cqiA1 ILE 182 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.71 1cqiA1 ILE 182 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.76 1cqiA1 PRO 183 HA -0.08 0.14 0.59 -0.51 4.44 4.58 1cqiA1 PRO 183 HB2 -0.12 0.11 0.07 -0.04 2.28 2.29 1cqiA1 PRO 183 HB3 -0.12 0.11 0.00 -0.04 2.02 1.96 1cqiA1 PRO 183 HG2 -0.12 -0.07 -0.21 -0.04 2.03 1.59 1cqiA1 PRO 183 HG3 -0.16 -0.02 -0.05 -0.04 2.03 1.76 1cqiA1 PRO 183 HD2 -0.08 0.06 0.07 -0.04 3.68 3.69 1cqiA1 PRO 183 HD3 -0.09 0.24 -0.35 -0.04 3.65 3.40 1cqiA1 GLY 184 H -0.08 0.62 0.29 -0.55 8.43 8.71 1cqiA1 GLY 184 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1cqiA1 GLY 184 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.67 1cqiA1 SER 185 H -0.09 0.31 -0.02 -0.55 8.46 8.11 1cqiA1 SER 185 HA -0.08 0.05 0.53 -0.75 4.49 4.24 1cqiA1 SER 185 HB2 -0.08 -0.03 -0.03 -0.04 3.95 3.77 1cqiA1 SER 185 HB3 -0.07 0.09 0.12 -0.04 3.93 4.03 1cqiA1 ASN 186 H -0.10 0.08 0.06 -0.55 8.53 8.02 1cqiA1 ASN 186 HA -0.24 0.30 0.84 -0.75 4.76 4.90 1cqiA1 ASN 186 HB2 -0.19 -0.14 0.18 -0.04 2.88 2.69 1cqiA1 ASN 186 HB3 -0.14 0.14 -0.03 -0.04 2.79 2.72 1cqiA1 ASN 186 HD21 -0.06 0.06 -0.02 -0.04 7.03 6.97 1cqiA1 ASN 186 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 1cqiA1 PHE 187 H -0.25 0.15 0.10 -0.55 8.34 7.79 1cqiA1 PHE 187 HA -0.03 0.11 0.32 -0.75 4.62 4.27 1cqiA1 PHE 187 HB2 -0.04 -0.01 0.17 -0.04 3.15 3.23 1cqiA1 PHE 187 HB3 -0.01 0.10 -0.03 -0.04 3.06 3.07 1cqiA1 PHE 187 HD2 -0.01 0.05 -0.18 -0.04 7.28 7.10 1cqiA1 PHE 187 HE2 -0.02 -0.04 -0.20 -0.04 7.38 7.08 1cqiA1 PHE 187 HZ -0.03 0.09 -0.06 -0.04 7.32 7.28 1cqiA1 ILE 188 H 0.05 0.11 -0.03 -0.55 8.25 7.83 1cqiA1 ILE 188 HA -0.20 0.11 0.33 -0.75 4.18 3.67 1cqiA1 ILE 188 HB -0.17 -0.08 0.03 -0.04 1.89 1.63 1cqiA1 ILE 188 HG12 -0.40 0.13 0.01 -0.04 1.49 1.19 1cqiA1 ILE 188 HG13 -0.04 -0.12 -0.00 -0.04 1.21 1.00 1cqiA1 ILE 188 HG23 -0.67 0.04 -0.20 -0.04 0.93 0.06 1cqiA1 ILE 188 HD13 -0.08 0.05 -0.13 -0.04 0.88 0.69 1cqiA1 ASP 189 H -0.10 -0.01 -0.42 -0.55 8.40 7.32 1cqiA1 ASP 189 HA -0.12 0.10 0.38 -0.75 4.63 4.23 1cqiA1 ASP 189 HB2 -0.08 0.04 0.07 -0.04 2.71 2.70 1cqiA1 ASP 189 HB3 -0.08 0.08 -0.00 -0.04 2.70 2.66 1cqiA1 ILE 190 H -0.03 0.40 -0.16 -0.55 8.25 7.91 1cqiA1 ILE 190 HA -0.14 0.12 0.62 -0.75 4.18 4.03 1cqiA1 ILE 190 HB 0.05 0.02 0.03 -0.04 1.89 1.95 1cqiA1 ILE 190 HG12 -0.06 0.07 -0.14 -0.04 1.49 1.31 1cqiA1 ILE 190 HG13 -0.04 -0.06 -0.14 -0.04 1.21 0.93 1cqiA1 ILE 190 HG23 -0.21 -0.01 -0.13 -0.04 0.93 0.54 1cqiA1 ILE 190 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.60 1cqiA1 LEU 191 H 0.04 0.70 0.05 -0.55 8.37 8.62 1cqiA1 LEU 191 HA 0.26 0.01 0.31 -0.75 4.35 4.18 1cqiA1 LEU 191 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 1cqiA1 LEU 191 HB3 0.23 0.06 -0.10 -0.04 1.64 1.79 1cqiA1 LEU 191 HG 0.14 -0.05 -0.14 -0.04 1.64 1.55 1cqiA1 LEU 191 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.77 1cqiA1 LEU 191 HD23 0.13 0.01 -0.11 -0.04 0.89 0.88 1cqiA1 GLU 192 H -0.01 0.40 -0.32 -0.55 8.60 8.13 1cqiA1 GLU 192 HA 0.19 0.08 0.44 -0.75 4.29 4.25 1cqiA1 GLU 192 HB2 0.05 -0.00 0.06 -0.04 2.09 2.16 1cqiA1 GLU 192 HB3 -0.02 0.09 0.03 -0.04 1.99 2.04 1cqiA1 GLU 192 HG2 0.04 0.02 -0.29 -0.04 2.34 2.07 1cqiA1 GLU 192 HG3 0.12 -0.00 0.01 -0.04 2.34 2.43 1cqiA1 MET 193 H -0.06 0.21 -0.35 -0.55 8.47 7.72 1cqiA1 MET 193 HA -0.02 0.05 0.31 -0.75 4.52 4.10 1cqiA1 MET 193 HB2 -0.28 0.06 0.03 -0.04 2.15 1.91 1cqiA1 MET 193 HB3 -0.13 -0.06 0.05 -0.04 2.03 1.84 1cqiA1 MET 193 HG2 -0.07 -0.02 0.03 -0.04 2.63 2.53 1cqiA1 MET 193 HG3 -0.11 0.28 0.22 -0.04 2.56 2.91 1cqiA1 MET 193 HE3 -0.06 -0.03 0.03 -0.04 2.10 1.99 1cqiA1 PHE 194 H 0.07 0.23 -0.59 -0.55 8.34 7.49 1cqiA1 PHE 194 HA 0.03 0.07 0.41 -0.75 4.62 4.38 1cqiA1 PHE 194 HB2 0.05 0.10 0.11 -0.04 3.15 3.37 1cqiA1 PHE 194 HB3 0.04 0.06 -0.08 -0.04 3.06 3.03 1cqiA1 PHE 194 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 1cqiA1 PHE 194 HE2 0.04 -0.05 -0.17 -0.04 7.38 7.15 1cqiA1 PHE 194 HZ 0.03 0.07 0.04 -0.04 7.32 7.42 1cqiA1 GLU 195 H 0.23 0.30 0.06 -0.55 8.60 8.64 1cqiA1 GLU 195 HA 0.11 0.01 0.38 -0.75 4.29 4.03 1cqiA1 GLU 195 HB2 0.13 -0.02 0.20 -0.04 2.09 2.36 1cqiA1 GLU 195 HB3 0.13 0.07 0.17 -0.04 1.99 2.31 1cqiA1 GLU 195 HG2 0.08 0.09 0.09 -0.04 2.34 2.56 1cqiA1 GLU 195 HG3 0.07 0.03 -0.18 -0.04 2.34 2.22 1cqiA1 LYS 196 H 0.09 0.31 -0.41 -0.55 8.42 7.86 1cqiA1 LYS 196 HA 0.06 -0.00 0.40 -0.75 4.32 4.02 1cqiA1 LYS 196 HB2 0.05 0.08 -0.00 -0.04 1.87 1.96 1cqiA1 LYS 196 HB3 0.04 -0.08 0.15 -0.04 1.79 1.86 1cqiA1 LYS 196 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 1cqiA1 LYS 196 HG3 0.07 0.05 0.02 -0.04 1.46 1.57 1cqiA1 LYS 196 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 1cqiA1 LYS 196 HD3 0.03 -0.04 0.01 -0.04 1.68 1.65 1cqiA1 LYS 196 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1cqiA1 LYS 196 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 1cqiA1 ASP 197 H 0.11 1.11 -0.44 -0.55 8.40 8.62 1cqiA1 ASP 197 HA 0.06 0.10 0.99 -0.75 4.63 5.03 1cqiA1 ASP 197 HB2 0.09 0.07 0.04 -0.04 2.71 2.87 1cqiA1 ASP 197 HB3 0.18 0.02 0.15 -0.04 2.70 3.01 1cqiA1 PRO 198 HA 0.04 0.13 0.51 -0.51 4.44 4.61 1cqiA1 PRO 198 HB2 0.03 -0.00 0.03 -0.04 2.28 2.30 1cqiA1 PRO 198 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1cqiA1 PRO 198 HG2 0.04 -0.19 0.22 -0.04 2.03 2.06 1cqiA1 PRO 198 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 1cqiA1 PRO 198 HD2 0.05 0.16 0.30 -0.04 3.68 4.14 1cqiA1 PRO 198 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 1cqiA1 GLN 199 H 0.05 0.14 0.05 -0.55 8.47 8.16 1cqiA1 GLN 199 HA 0.04 -0.01 0.30 -0.75 4.36 3.94 1cqiA1 GLN 199 HB2 0.05 -0.08 0.15 -0.04 2.15 2.22 1cqiA1 GLN 199 HB3 0.07 0.25 0.02 -0.04 2.02 2.32 1cqiA1 GLN 199 HG2 0.05 0.07 0.13 -0.04 2.40 2.61 1cqiA1 GLN 199 HG3 0.04 -0.07 0.12 -0.04 2.39 2.44 1cqiA1 GLN 199 HE21 0.05 -0.07 0.06 -0.04 6.97 6.97 1cqiA1 GLN 199 HE22 0.04 -0.05 0.06 -0.04 7.69 7.71 1cqiA1 THR 200 H 0.07 0.14 -0.80 -0.55 8.28 7.15 1cqiA1 THR 200 HA 0.01 0.04 0.71 -0.75 4.39 4.40 1cqiA1 THR 200 HB 0.08 0.16 -0.03 -0.04 4.32 4.49 1cqiA1 THR 200 HG23 -0.30 -0.07 -0.24 -0.04 1.22 0.58 1cqiA1 GLU 201 H 0.01 0.51 0.38 -0.55 8.60 8.95 1cqiA1 GLU 201 HA 0.02 0.14 0.73 -0.75 4.29 4.42 1cqiA1 GLU 201 HB2 0.04 0.06 0.25 -0.04 2.09 2.41 1cqiA1 GLU 201 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 1cqiA1 GLU 201 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 1cqiA1 GLU 201 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1cqiA1 ALA 202 H -0.03 0.28 0.32 -0.55 8.40 8.42 1cqiA1 ALA 202 HA -0.04 0.23 0.88 -0.75 4.34 4.66 1cqiA1 ALA 202 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 1cqiA1 ILE 203 H -0.07 0.80 0.39 -0.55 8.25 8.82 1cqiA1 ILE 203 HA -0.22 0.22 1.26 -0.75 4.18 4.70 1cqiA1 ILE 203 HB -0.07 0.10 0.02 -0.04 1.89 1.90 1cqiA1 ILE 203 HG12 -0.63 -0.03 -0.07 -0.04 1.49 0.72 1cqiA1 ILE 203 HG13 -0.25 0.05 -0.48 -0.04 1.21 0.49 1cqiA1 ILE 203 HG23 -0.05 -0.05 -0.34 -0.04 0.93 0.45 1cqiA1 ILE 203 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1cqiA1 VAL 204 H -0.13 0.82 0.42 -0.55 8.24 8.80 1cqiA1 VAL 204 HA -0.06 0.36 1.15 -0.75 4.13 4.82 1cqiA1 VAL 204 HB -0.02 -0.13 0.04 -0.04 2.12 1.96 1cqiA1 VAL 204 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 1cqiA1 VAL 204 HG23 -0.09 0.08 -0.03 -0.04 0.95 0.87 1cqiA1 MET 205 H -0.05 0.67 0.31 -0.55 8.47 8.85 1cqiA1 MET 205 HA -0.04 0.18 1.06 -0.75 4.52 4.97 1cqiA1 MET 205 HB2 -0.15 0.03 -0.06 -0.04 2.15 1.94 1cqiA1 MET 205 HB3 -0.13 0.06 0.08 -0.04 2.03 1.99 1cqiA1 MET 205 HG2 -0.35 -0.12 -0.25 -0.04 2.63 1.87 1cqiA1 MET 205 HG3 -0.66 0.02 -0.16 -0.04 2.56 1.72 1cqiA1 MET 205 HE3 -0.21 -0.01 -0.12 -0.04 2.10 1.72 1cqiA1 ILE 206 H 0.05 0.85 0.43 -0.55 8.25 9.04 1cqiA1 ILE 206 HA 0.01 0.21 1.21 -0.75 4.18 4.85 1cqiA1 ILE 206 HB 0.10 -0.03 0.24 -0.04 1.89 2.16 1cqiA1 ILE 206 HG12 0.13 0.00 -0.14 -0.04 1.49 1.44 1cqiA1 ILE 206 HG13 0.06 0.06 -0.32 -0.04 1.21 0.96 1cqiA1 ILE 206 HG23 0.12 -0.03 -0.09 -0.04 0.93 0.88 1cqiA1 ILE 206 HD13 0.08 -0.02 -0.19 -0.04 0.88 0.70 1cqiA1 GLY 207 H -0.12 0.64 0.36 -0.55 8.43 8.77 1cqiA1 GLY 207 HA2 0.20 0.12 0.98 -0.51 4.01 4.80 1cqiA1 GLY 207 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 1cqiA1 GLU 208 H -0.00 0.43 0.29 -0.55 8.60 8.76 1cqiA1 GLU 208 HA -0.12 -0.03 0.56 -0.75 4.29 3.95 1cqiA1 GLU 208 HB2 -0.02 0.02 0.28 -0.04 2.09 2.32 1cqiA1 GLU 208 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 1cqiA1 GLU 208 HG2 0.05 -0.08 -0.09 -0.04 2.34 2.18 1cqiA1 GLU 208 HG3 0.04 0.28 -0.11 -0.04 2.34 2.51 1cqiA1 ILE 209 H -0.04 0.22 0.26 -0.55 8.25 8.14 1cqiA1 ILE 209 HA -0.03 0.09 0.27 -0.75 4.18 3.75 1cqiA1 ILE 209 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1cqiA1 ILE 209 HG12 -0.01 -0.05 0.12 -0.04 1.49 1.51 1cqiA1 ILE 209 HG13 -0.00 -0.03 -0.36 -0.04 1.21 0.78 1cqiA1 ILE 209 HG23 -0.02 -0.02 0.15 -0.04 0.93 1.00 1cqiA1 ILE 209 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1cqiA1 GLY 210 H -0.01 0.40 0.19 -0.55 8.43 8.46 1cqiA1 GLY 210 HA2 -0.00 0.01 0.53 -0.51 4.01 4.04 1cqiA1 GLY 210 HA3 -0.00 0.09 0.54 -0.51 4.01 4.13 1cqiA1 GLY 211 H -0.00 0.10 0.25 -0.55 8.43 8.23 1cqiA1 GLY 211 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1cqiA1 GLY 211 HA3 -0.01 0.15 0.72 -0.51 4.01 4.36 1cqiA1 SER 212 H -0.00 0.10 0.25 -0.55 8.46 8.27 1cqiA1 SER 212 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1cqiA1 SER 212 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 1cqiA1 SER 212 HB3 0.00 0.13 -0.21 -0.04 3.93 3.82 1cqiA1 ALA 213 H 0.02 0.24 0.22 -0.55 8.40 8.33 1cqiA1 ALA 213 HA 0.05 0.14 0.56 -0.75 4.34 4.32 1cqiA1 ALA 213 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1cqiA1 GLU 214 H 0.10 0.08 -0.31 -0.55 8.60 7.92 1cqiA1 GLU 214 HA 0.09 0.12 0.42 -0.75 4.29 4.17 1cqiA1 GLU 214 HB2 0.02 -0.06 0.02 -0.04 2.09 2.02 1cqiA1 GLU 214 HB3 -0.05 0.10 -0.12 -0.04 1.99 1.88 1cqiA1 GLU 214 HG2 -0.06 0.01 -0.04 -0.04 2.34 2.21 1cqiA1 GLU 214 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1cqiA1 GLU 215 H 0.02 0.03 -0.18 -0.55 8.60 7.93 1cqiA1 GLU 215 HA 0.01 0.11 0.26 -0.75 4.29 3.91 1cqiA1 GLU 215 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1cqiA1 GLU 215 HB3 0.02 0.06 -0.08 -0.04 1.99 1.94 1cqiA1 GLU 215 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1cqiA1 GLU 215 HG3 0.00 0.05 -0.06 -0.04 2.34 2.30 1cqiA1 GLU 216 H 0.04 0.44 -0.12 -0.55 8.60 8.41 1cqiA1 GLU 216 HA 0.04 0.05 0.38 -0.75 4.29 4.00 1cqiA1 GLU 216 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1cqiA1 GLU 216 HB3 0.03 0.02 -0.02 -0.04 1.99 1.97 1cqiA1 GLU 216 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1cqiA1 GLU 216 HG3 0.02 0.03 0.07 -0.04 2.34 2.43 1cqiA1 ALA 217 H 0.07 0.33 -0.47 -0.55 8.40 7.78 1cqiA1 ALA 217 HA 0.09 -0.05 0.35 -0.75 4.34 3.97 1cqiA1 ALA 217 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1cqiA1 ALA 218 H 0.02 0.41 -0.21 -0.55 8.40 8.07 1cqiA1 ALA 218 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1cqiA1 ALA 218 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1cqiA1 ALA 219 H 0.05 0.34 -0.02 -0.55 8.40 8.22 1cqiA1 ALA 219 HA 0.05 0.01 0.36 -0.75 4.34 4.00 1cqiA1 ALA 219 HB3 0.06 0.00 0.09 -0.04 1.41 1.52 1cqiA1 TYR 220 H 0.18 0.48 -0.25 -0.55 8.29 8.15 1cqiA1 TYR 220 HA 0.06 -0.04 0.34 -0.75 4.56 4.17 1cqiA1 TYR 220 HB2 -0.00 -0.09 0.09 -0.04 3.06 3.01 1cqiA1 TYR 220 HB3 0.02 0.09 0.11 -0.04 2.98 3.15 1cqiA1 TYR 220 HD2 -0.06 0.01 -0.13 -0.04 7.15 6.93 1cqiA1 TYR 220 HE2 -0.13 0.00 -0.11 -0.04 6.85 6.57 1cqiA1 ILE 221 H 0.10 0.95 -0.20 -0.55 8.25 8.55 1cqiA1 ILE 221 HA 0.01 0.00 0.62 -0.75 4.18 4.06 1cqiA1 ILE 221 HB 0.04 0.07 0.19 -0.04 1.89 2.14 1cqiA1 ILE 221 HG12 0.13 -0.05 -0.10 -0.04 1.49 1.43 1cqiA1 ILE 221 HG13 0.15 0.15 -0.12 -0.04 1.21 1.36 1cqiA1 ILE 221 HG23 0.02 0.01 -0.19 -0.04 0.93 0.72 1cqiA1 ILE 221 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 1cqiA1 LYS 222 H 0.02 0.28 0.13 -0.55 8.42 8.30 1cqiA1 LYS 222 HA -0.01 0.18 0.47 -0.75 4.32 4.20 1cqiA1 LYS 222 HB2 0.01 0.04 0.23 -0.04 1.87 2.11 1cqiA1 LYS 222 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 1cqiA1 LYS 222 HG2 -0.02 0.01 -0.29 -0.04 1.46 1.12 1cqiA1 LYS 222 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1cqiA1 LYS 222 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1cqiA1 LYS 222 HD3 0.01 -0.04 0.00 -0.04 1.68 1.60 1cqiA1 LYS 222 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1cqiA1 LYS 222 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1cqiA1 GLU 223 H -0.01 0.26 -0.33 -0.55 8.60 7.98 1cqiA1 GLU 223 HA -0.10 0.08 0.57 -0.75 4.29 4.09 1cqiA1 GLU 223 HB2 0.02 -0.07 0.05 -0.04 2.09 2.04 1cqiA1 GLU 223 HB3 0.11 0.07 0.03 -0.04 1.99 2.15 1cqiA1 GLU 223 HG2 0.23 -0.07 -0.06 -0.04 2.34 2.40 1cqiA1 GLU 223 HG3 -0.41 0.05 -0.07 -0.04 2.34 1.86 1cqiA1 HIS 224 H -0.15 0.39 -0.07 -0.55 8.41 8.04 1cqiA1 HIS 224 HA -0.16 0.19 0.93 -0.75 4.63 4.83 1cqiA1 HIS 224 HB2 -1.15 0.09 0.07 -0.04 3.26 2.23 1cqiA1 HIS 224 HB3 -0.32 -0.07 0.19 -0.04 3.20 2.95 1cqiA1 HIS 224 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.87 1cqiA1 HIS 224 HE1 -0.03 -0.07 -0.07 -0.04 7.75 7.54 1cqiA1 VAL 225 H -0.07 0.67 0.13 -0.55 8.24 8.43 1cqiA1 VAL 225 HA 0.02 0.07 1.03 -0.75 4.13 4.49 1cqiA1 VAL 225 HB 0.01 0.11 0.13 -0.04 2.12 2.33 1cqiA1 VAL 225 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.88 1cqiA1 VAL 225 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.91 1cqiA1 THR 226 H 0.02 0.08 0.15 -0.55 8.28 7.98 1cqiA1 THR 226 HA -0.01 0.16 0.66 -0.75 4.39 4.44 1cqiA1 THR 226 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 1cqiA1 THR 226 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 1cqiA1 LYS 227 H 0.03 -0.06 0.08 -0.55 8.42 7.91 1cqiA1 LYS 227 HA 0.01 0.10 0.47 -0.75 4.32 4.15 1cqiA1 LYS 227 HB2 0.02 -0.13 -0.02 -0.04 1.87 1.69 1cqiA1 LYS 227 HB3 0.01 0.31 0.21 -0.04 1.79 2.27 1cqiA1 LYS 227 HG2 0.03 -0.04 0.10 -0.04 1.46 1.50 1cqiA1 LYS 227 HG3 0.04 -0.17 0.13 -0.04 1.46 1.42 1cqiA1 LYS 227 HD2 0.03 -0.15 -0.14 -0.04 1.69 1.39 1cqiA1 LYS 227 HD3 0.02 0.16 0.09 -0.04 1.68 1.92 1cqiA1 LYS 227 HE2 0.04 -0.15 0.11 -0.04 2.99 2.95 1cqiA1 LYS 227 HE3 0.07 -0.14 0.16 -0.04 2.99 3.04 1cqiA1 PRO 228 HA 0.00 0.21 0.90 -0.51 4.44 5.04 1cqiA1 PRO 228 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 1cqiA1 PRO 228 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1cqiA1 PRO 228 HG2 -0.00 -0.09 0.19 -0.04 2.03 2.09 1cqiA1 PRO 228 HG3 0.02 0.03 0.13 -0.04 2.03 2.17 1cqiA1 PRO 228 HD2 0.00 0.40 0.51 -0.04 3.68 4.55 1cqiA1 PRO 228 HD3 0.01 0.10 0.29 -0.04 3.65 4.01 1cqiA1 VAL 229 H -0.01 0.24 0.25 -0.55 8.24 8.18 1cqiA1 VAL 229 HA -0.03 0.29 1.26 -0.75 4.13 4.89 1cqiA1 VAL 229 HB -0.01 0.03 0.05 -0.04 2.12 2.16 1cqiA1 VAL 229 HG13 -0.04 -0.04 -0.32 -0.04 0.97 0.54 1cqiA1 VAL 229 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.62 1cqiA1 VAL 230 H -0.04 0.87 0.45 -0.55 8.24 8.97 1cqiA1 VAL 230 HA -0.00 0.25 0.98 -0.75 4.13 4.60 1cqiA1 VAL 230 HB -0.05 -0.06 0.14 -0.04 2.12 2.11 1cqiA1 VAL 230 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 1cqiA1 VAL 230 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 1cqiA1 GLY 231 H 0.04 0.50 0.23 -0.55 8.43 8.65 1cqiA1 GLY 231 HA2 -0.01 0.31 1.11 -0.51 4.01 4.91 1cqiA1 GLY 231 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.72 1cqiA1 TYR 232 H 0.02 0.59 0.34 -0.55 8.29 8.69 1cqiA1 TYR 232 HA 0.09 0.18 0.79 -0.75 4.56 4.88 1cqiA1 TYR 232 HB2 0.02 0.07 -0.17 -0.04 3.06 2.95 1cqiA1 TYR 232 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 1cqiA1 TYR 232 HD2 0.10 0.17 -0.04 -0.04 7.15 7.34 1cqiA1 TYR 232 HE2 0.09 0.03 -0.11 -0.04 6.85 6.82 1cqiA1 ILE 233 H -0.69 0.25 0.06 -0.55 8.25 7.32 1cqiA1 ILE 233 HA -0.50 0.14 0.76 -0.75 4.18 3.82 1cqiA1 ILE 233 HB -1.52 -0.01 -0.03 -0.04 1.89 0.29 1cqiA1 ILE 233 HG12 -0.87 -0.00 -0.40 -0.04 1.49 0.17 1cqiA1 ILE 233 HG13 -0.68 -0.00 -0.31 -0.04 1.21 0.19 1cqiA1 ILE 233 HG23 -0.32 0.01 -0.28 -0.04 0.93 0.29 1cqiA1 ILE 233 HD13 -0.30 0.06 -0.19 -0.04 0.88 0.40 1cqiA1 ALA 234 H -0.31 0.45 0.14 -0.55 8.40 8.14 1cqiA1 ALA 234 HA -0.19 0.15 0.98 -0.75 4.34 4.53 1cqiA1 ALA 234 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 1cqiA1 GLY 235 H 0.01 0.08 0.21 -0.55 8.43 8.19 1cqiA1 GLY 235 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 1cqiA1 GLY 235 HA3 -0.02 0.23 1.03 -0.51 4.01 4.74 1cqiA1 VAL 236 H 0.04 0.05 0.25 -0.55 8.24 8.03 1cqiA1 VAL 236 HA 0.04 0.13 0.83 -0.75 4.13 4.38 1cqiA1 VAL 236 HB 0.05 0.02 0.12 -0.04 2.12 2.27 1cqiA1 VAL 236 HG13 0.04 0.01 0.02 -0.04 0.97 1.00 1cqiA1 VAL 236 HG23 0.12 -0.01 -0.02 -0.04 0.95 1.00 1cqiA1 THR 237 H 0.03 -0.06 0.18 -0.55 8.28 7.88 1cqiA1 THR 237 HA 0.02 0.16 0.46 -0.75 4.39 4.27 1cqiA1 THR 237 HB 0.01 0.08 0.12 -0.04 4.32 4.49 1cqiA1 THR 237 HG23 0.03 -0.02 0.10 -0.04 1.22 1.28 1cqiA1 ALA 238 H 0.01 -0.19 -0.70 -0.55 8.40 6.97 1cqiA1 ALA 238 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1cqiA1 ALA 238 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1cqiA1 PRO 239 HA 0.00 0.10 0.54 -0.51 4.44 4.58 1cqiA1 PRO 239 HB2 0.00 0.08 0.03 -0.04 2.28 2.36 1cqiA1 PRO 239 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1cqiA1 PRO 239 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.96 1cqiA1 PRO 239 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 1cqiA1 PRO 239 HD2 -0.00 0.03 0.18 -0.04 3.68 3.84 1cqiA1 PRO 239 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1cqiA1 LYS 240 H 0.00 0.12 0.17 -0.55 8.42 8.16 1cqiA1 LYS 240 HA 0.00 0.08 0.71 -0.75 4.32 4.36 1cqiA1 LYS 240 HB2 0.00 0.01 0.15 -0.04 1.87 2.00 1cqiA1 LYS 240 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 1cqiA1 LYS 240 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1cqiA1 LYS 240 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1cqiA1 LYS 240 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 1cqiA1 LYS 240 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1cqiA1 LYS 240 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1cqiA1 LYS 240 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1cqiA1 GLY 241 H 0.00 0.34 0.32 -0.55 8.43 8.54 1cqiA1 GLY 241 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1cqiA1 GLY 241 HA3 0.00 0.04 0.41 -0.51 4.01 3.96 1cqiA1 LYS 242 H 0.00 0.20 -0.25 -0.55 8.42 7.81 1cqiA1 LYS 242 HA 0.00 0.17 0.86 -0.75 4.32 4.60 1cqiA1 LYS 242 HB2 -0.00 -0.00 -0.14 -0.04 1.87 1.69 1cqiA1 LYS 242 HB3 -0.00 0.03 -0.15 -0.04 1.79 1.63 1cqiA1 LYS 242 HG2 0.00 0.07 -0.19 -0.04 1.46 1.30 1cqiA1 LYS 242 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.33 1cqiA1 LYS 242 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1cqiA1 LYS 242 HD3 0.00 0.01 0.14 -0.04 1.68 1.79 1cqiA1 LYS 242 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1cqiA1 LYS 242 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1cqiA1 ARG 243 H 0.00 0.16 0.06 -0.55 8.46 8.13 1cqiA1 ARG 243 HA 0.01 0.21 0.62 -0.75 4.34 4.42 1cqiA1 ARG 243 HB2 0.01 0.05 -0.11 -0.04 1.90 1.81 1cqiA1 ARG 243 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 1cqiA1 ARG 243 HG2 0.01 -0.12 -0.32 -0.04 1.67 1.20 1cqiA1 ARG 243 HG3 0.02 0.14 -0.62 -0.04 1.67 1.17 1cqiA1 ARG 243 HD2 0.02 0.01 -0.38 -0.04 3.22 2.83 1cqiA1 ARG 243 HD3 0.01 0.07 -0.12 -0.04 3.22 3.13 1cqiA1 MET 244 H -0.00 0.59 0.15 -0.55 8.47 8.66 1cqiA1 MET 244 HA -0.02 0.10 0.67 -0.75 4.52 4.52 1cqiA1 MET 244 HB2 -0.03 -0.00 0.30 -0.04 2.15 2.37 1cqiA1 MET 244 HB3 -0.04 -0.05 0.10 -0.04 2.03 2.00 1cqiA1 MET 244 HG2 -0.01 0.22 0.10 -0.04 2.63 2.91 1cqiA1 MET 244 HG3 -0.01 -0.08 0.06 -0.04 2.56 2.48 1cqiA1 MET 244 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.02 1cqiA1 GLY 245 H -0.01 0.30 -0.05 -0.55 8.43 8.13 1cqiA1 GLY 245 HA2 -0.00 0.02 0.34 -0.51 4.01 3.85 1cqiA1 GLY 245 HA3 -0.06 0.03 0.38 -0.51 4.01 3.84 1cqiA1 HIS 246 H -0.07 0.48 0.29 -0.55 8.41 8.56 1cqiA1 HIS 246 HA -0.01 -0.01 0.42 -0.75 4.63 4.27 1cqiA1 HIS 246 HB2 -0.02 0.07 0.11 -0.04 3.26 3.38 1cqiA1 HIS 246 HB3 -0.02 0.05 -0.12 -0.04 3.20 3.07 1cqiA1 HIS 246 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1cqiA1 HIS 246 HE1 -0.02 -0.10 -0.14 -0.04 7.75 7.45 1cqiA1 ALA 247 H 0.06 0.09 0.10 -0.55 8.40 8.09 1cqiA1 ALA 247 HA 0.02 0.07 0.25 -0.75 4.34 3.93 1cqiA1 ALA 247 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 1cqiA1 GLY 248 H 0.02 0.23 -0.47 -0.55 8.43 7.67 1cqiA1 GLY 248 HA2 -0.00 0.11 0.77 -0.51 4.01 4.38 1cqiA1 GLY 248 HA3 -0.02 0.11 0.17 -0.51 4.01 3.76 1cqiA1 ALA 249 H 0.06 0.58 -0.36 -0.55 8.40 8.14 1cqiA1 ALA 249 HA 0.03 0.41 0.81 -0.75 4.34 4.83 1cqiA1 ALA 249 HB3 0.06 -0.02 0.13 -0.04 1.41 1.53 1cqiA1 ILE 250 H 0.01 0.35 -0.27 -0.55 8.25 7.79 1cqiA1 ILE 250 HA 0.00 0.28 0.94 -0.75 4.18 4.65 1cqiA1 ILE 250 HB 0.01 0.02 -0.35 -0.04 1.89 1.52 1cqiA1 ILE 250 HG12 0.00 -0.09 -0.71 -0.04 1.49 0.65 1cqiA1 ILE 250 HG13 0.00 -0.05 -0.30 -0.04 1.21 0.82 1cqiA1 ILE 250 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1cqiA1 ILE 250 HD13 0.00 0.00 -0.32 -0.04 0.88 0.52 1cqiA1 ILE 251 H 0.00 0.23 0.13 -0.55 8.25 8.06 1cqiA1 ILE 251 HA -0.00 0.25 0.81 -0.75 4.18 4.48 1cqiA1 ILE 251 HB 0.00 -0.17 0.28 -0.04 1.89 1.96 1cqiA1 ILE 251 HG12 -0.00 0.05 -0.15 -0.04 1.49 1.34 1cqiA1 ILE 251 HG13 -0.00 0.05 0.00 -0.04 1.21 1.22 1cqiA1 ILE 251 HG23 0.00 0.00 -0.29 -0.04 0.93 0.60 1cqiA1 ILE 251 HD13 0.00 0.01 -0.10 -0.04 0.88 0.76 1cqiA1 ALA 252 H -0.00 0.34 0.20 -0.55 8.40 8.39 1cqiA1 ALA 252 HA -0.00 0.07 0.84 -0.75 4.34 4.50 1cqiA1 ALA 252 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1cqiA1 GLY 253 H 0.00 0.19 0.20 -0.55 8.43 8.28 1cqiA1 GLY 253 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 1cqiA1 GLY 253 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 1cqiA1 GLY 254 H 0.00 0.08 -0.19 -0.55 8.43 7.78 1cqiA1 GLY 254 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 1cqiA1 GLY 254 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 1cqiA1 LYS 255 H 0.00 0.35 -0.58 -0.55 8.42 7.64 1cqiA1 LYS 255 HA 0.00 0.08 0.80 -0.75 4.32 4.45 1cqiA1 LYS 255 HB2 0.00 0.09 0.04 -0.04 1.87 1.95 1cqiA1 LYS 255 HB3 -0.00 0.08 0.12 -0.04 1.79 1.95 1cqiA1 LYS 255 HG2 0.00 0.01 -0.05 -0.04 1.46 1.37 1cqiA1 LYS 255 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1cqiA1 LYS 255 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1cqiA1 LYS 255 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1cqiA1 LYS 255 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1cqiA1 LYS 255 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1cqiA1 GLY 256 H 0.00 0.12 0.19 -0.55 8.43 8.19 1cqiA1 GLY 256 HA2 -0.00 0.11 0.35 -0.51 4.01 3.95 1cqiA1 GLY 256 HA3 -0.00 0.06 0.62 -0.51 4.01 4.17 1cqiA1 THR 257 H 0.00 0.07 -0.02 -0.55 8.28 7.78 1cqiA1 THR 257 HA 0.00 0.16 0.37 -0.75 4.39 4.16 1cqiA1 THR 257 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1cqiA1 THR 257 HG23 0.01 0.06 -0.05 -0.04 1.22 1.19 1cqiA1 ALA 258 H 0.01 0.25 0.16 -0.55 8.40 8.27 1cqiA1 ALA 258 HA -0.05 0.12 0.25 -0.75 4.34 3.91 1cqiA1 ALA 258 HB3 0.05 0.13 -0.05 -0.04 1.41 1.50 1cqiA1 ASP 259 H 0.07 0.13 -0.03 -0.55 8.40 8.02 1cqiA1 ASP 259 HA 0.22 0.08 0.32 -0.75 4.63 4.50 1cqiA1 ASP 259 HB2 0.05 -0.03 0.06 -0.04 2.71 2.74 1cqiA1 ASP 259 HB3 0.06 0.07 -0.03 -0.04 2.70 2.76 1cqiA1 GLU 260 H 0.03 0.08 -0.25 -0.55 8.60 7.92 1cqiA1 GLU 260 HA 0.04 0.07 0.35 -0.75 4.29 4.00 1cqiA1 GLU 260 HB2 0.01 0.00 -0.00 -0.04 2.09 2.06 1cqiA1 GLU 260 HB3 0.01 0.05 -0.06 -0.04 1.99 1.95 1cqiA1 GLU 260 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 1cqiA1 GLU 260 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1cqiA1 LYS 261 H -0.01 0.31 -0.40 -0.55 8.42 7.75 1cqiA1 LYS 261 HA -0.04 -0.02 0.25 -0.75 4.32 3.75 1cqiA1 LYS 261 HB2 -0.17 0.24 0.03 -0.04 1.87 1.92 1cqiA1 LYS 261 HB3 -0.18 -0.05 -0.14 -0.04 1.79 1.38 1cqiA1 LYS 261 HG2 -0.04 -0.16 -0.08 -0.04 1.46 1.14 1cqiA1 LYS 261 HG3 -0.04 0.16 -0.10 -0.04 1.46 1.44 1cqiA1 LYS 261 HD2 -0.10 -0.01 -0.25 -0.04 1.69 1.29 1cqiA1 LYS 261 HD3 -0.06 -0.14 -0.09 -0.04 1.68 1.36 1cqiA1 LYS 261 HE2 -0.02 0.07 -0.21 -0.04 2.99 2.79 1cqiA1 LYS 261 HE3 -0.02 0.42 -0.14 -0.04 2.99 3.21 1cqiA1 PHE 262 H 0.02 0.33 -0.22 -0.55 8.34 7.92 1cqiA1 PHE 262 HA -0.03 0.04 0.27 -0.75 4.62 4.15 1cqiA1 PHE 262 HB2 -0.02 0.05 0.15 -0.04 3.15 3.29 1cqiA1 PHE 262 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.98 1cqiA1 PHE 262 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.06 1cqiA1 PHE 262 HE2 -0.01 0.07 -0.07 -0.04 7.38 7.33 1cqiA1 PHE 262 HZ 0.00 0.06 0.07 -0.04 7.32 7.41 1cqiA1 ALA 263 H 0.17 0.57 0.03 -0.55 8.40 8.62 1cqiA1 ALA 263 HA 0.07 0.00 0.37 -0.75 4.34 4.03 1cqiA1 ALA 263 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 1cqiA1 ALA 264 H 0.03 0.69 0.01 -0.55 8.40 8.59 1cqiA1 ALA 264 HA 0.02 0.00 0.32 -0.75 4.34 3.93 1cqiA1 ALA 264 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1cqiA1 LEU 265 H 0.03 0.44 -0.76 -0.55 8.37 7.53 1cqiA1 LEU 265 HA -0.00 0.03 0.58 -0.75 4.35 4.21 1cqiA1 LEU 265 HB2 -0.05 0.59 0.16 -0.04 1.64 2.30 1cqiA1 LEU 265 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.56 1cqiA1 LEU 265 HG -0.08 -0.04 -0.07 -0.04 1.64 1.40 1cqiA1 LEU 265 HD13 -0.16 -0.05 -0.20 -0.04 0.93 0.48 1cqiA1 LEU 265 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1cqiA1 GLU 266 H 0.05 0.63 -0.00 -0.55 8.60 8.73 1cqiA1 GLU 266 HA 0.04 0.17 0.70 -0.75 4.29 4.45 1cqiA1 GLU 266 HB2 0.05 0.18 0.33 -0.04 2.09 2.61 1cqiA1 GLU 266 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 1cqiA1 GLU 266 HG2 0.06 0.01 0.06 -0.04 2.34 2.43 1cqiA1 GLU 266 HG3 0.11 0.06 -0.08 -0.04 2.34 2.39 1cqiA1 ALA 267 H 0.03 0.37 0.14 -0.55 8.40 8.39 1cqiA1 ALA 267 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1cqiA1 ALA 267 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1cqiA1 ALA 268 H 0.02 -0.02 -1.72 -0.55 8.40 6.13 1cqiA1 ALA 268 HA 0.01 0.12 0.73 -0.75 4.34 4.45 1cqiA1 ALA 268 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 1cqiA1 GLY 269 H 0.01 0.91 0.19 -0.55 8.43 8.99 1cqiA1 GLY 269 HA2 0.01 -0.05 0.33 -0.51 4.01 3.78 1cqiA1 GLY 269 HA3 0.00 0.16 0.72 -0.51 4.01 4.38 1cqiA1 VAL 270 H 0.02 0.18 0.30 -0.55 8.24 8.18 1cqiA1 VAL 270 HA 0.01 0.25 0.97 -0.75 4.13 4.60 1cqiA1 VAL 270 HB 0.01 0.21 0.08 -0.04 2.12 2.38 1cqiA1 VAL 270 HG13 -0.00 0.00 -0.24 -0.04 0.97 0.70 1cqiA1 VAL 270 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.71 1cqiA1 LYS 271 H 0.01 0.69 0.35 -0.55 8.42 8.91 1cqiA1 LYS 271 HA 0.02 0.09 0.89 -0.75 4.32 4.57 1cqiA1 LYS 271 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 1cqiA1 LYS 271 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 1cqiA1 LYS 271 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1cqiA1 LYS 271 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1cqiA1 LYS 271 HD2 0.01 0.14 0.04 -0.04 1.69 1.84 1cqiA1 LYS 271 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.56 1cqiA1 LYS 271 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1cqiA1 LYS 271 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1cqiA1 THR 272 H 0.05 0.19 0.14 -0.55 8.28 8.11 1cqiA1 THR 272 HA 0.15 0.17 0.73 -0.75 4.39 4.69 1cqiA1 THR 272 HB 0.32 -0.05 -0.09 -0.04 4.32 4.46 1cqiA1 THR 272 HG23 0.18 0.04 -0.15 -0.04 1.22 1.25 1cqiA1 VAL 273 H 0.22 0.57 0.29 -0.55 8.24 8.76 1cqiA1 VAL 273 HA 0.03 0.15 0.86 -0.75 4.13 4.41 1cqiA1 VAL 273 HB 0.10 0.04 0.05 -0.04 2.12 2.26 1cqiA1 VAL 273 HG13 -0.04 -0.09 -0.32 -0.04 0.97 0.48 1cqiA1 VAL 273 HG23 0.01 0.05 -0.14 -0.04 0.95 0.84 1cqiA1 ARG 274 H -0.02 0.19 0.10 -0.55 8.46 8.17 1cqiA1 ARG 274 HA 0.08 0.23 0.77 -0.75 4.34 4.67 1cqiA1 ARG 274 HB2 -0.10 0.04 0.10 -0.04 1.90 1.90 1cqiA1 ARG 274 HB3 -0.07 -0.01 0.04 -0.04 1.80 1.72 1cqiA1 ARG 274 HG2 -0.62 0.00 0.00 -0.04 1.67 1.01 1cqiA1 ARG 274 HG3 -0.42 0.05 -0.08 -0.04 1.67 1.17 1cqiA1 ARG 274 HD2 -0.17 0.04 -0.00 -0.04 3.22 3.04 1cqiA1 ARG 274 HD3 -0.15 -0.03 0.03 -0.04 3.22 3.03 1cqiA1 SER 275 H -0.02 0.16 -0.15 -0.55 8.46 7.91 1cqiA1 SER 275 HA -0.02 0.22 0.91 -0.75 4.49 4.84 1cqiA1 SER 275 HB2 -0.02 0.12 -0.02 -0.04 3.95 3.99 1cqiA1 SER 275 HB3 -0.04 -0.03 0.14 -0.04 3.93 3.96 1cqiA1 LEU 276 H -0.38 0.21 0.02 -0.55 8.37 7.68 1cqiA1 LEU 276 HA -0.51 0.14 0.20 -0.75 4.35 3.43 1cqiA1 LEU 276 HB2 -0.42 0.06 0.11 -0.04 1.64 1.34 1cqiA1 LEU 276 HB3 -1.19 0.00 0.04 -0.04 1.64 0.45 1cqiA1 LEU 276 HG -0.16 0.04 -0.16 -0.04 1.64 1.31 1cqiA1 LEU 276 HD13 -0.07 0.00 0.00 -0.04 0.93 0.83 1cqiA1 LEU 276 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.74 1cqiA1 ALA 277 H -0.13 0.02 -1.19 -0.55 8.40 6.55 1cqiA1 ALA 277 HA -0.09 0.21 0.77 -0.75 4.34 4.47 1cqiA1 ALA 277 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 1cqiA1 ASP 278 H -0.09 0.26 0.09 -0.55 8.40 8.11 1cqiA1 ASP 278 HA -0.06 0.11 0.46 -0.75 4.63 4.39 1cqiA1 ASP 278 HB2 -0.04 0.01 0.11 -0.04 2.71 2.76 1cqiA1 ASP 278 HB3 -0.02 0.05 0.13 -0.04 2.70 2.81 1cqiA1 ILE 279 H -0.15 0.23 -0.87 -0.55 8.25 6.91 1cqiA1 ILE 279 HA -0.10 0.12 0.36 -0.75 4.18 3.81 1cqiA1 ILE 279 HB -0.17 0.02 -0.04 -0.04 1.89 1.67 1cqiA1 ILE 279 HG12 -0.09 0.06 -0.16 -0.04 1.49 1.26 1cqiA1 ILE 279 HG13 -0.19 -0.12 -0.20 -0.04 1.21 0.66 1cqiA1 ILE 279 HG23 -0.15 0.03 -0.24 -0.04 0.93 0.53 1cqiA1 ILE 279 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 1cqiA1 GLY 280 H -0.29 0.16 -0.08 -0.55 8.43 7.68 1cqiA1 GLY 280 HA2 -0.44 0.13 0.24 -0.51 4.01 3.43 1cqiA1 GLY 280 HA3 -0.82 0.10 0.22 -0.51 4.01 3.00 1cqiA1 GLU 281 H -0.14 0.06 -0.24 -0.55 8.60 7.74 1cqiA1 GLU 281 HA 0.22 0.06 0.29 -0.75 4.29 4.11 1cqiA1 GLU 281 HB2 0.04 -0.07 0.06 -0.04 2.09 2.07 1cqiA1 GLU 281 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1cqiA1 GLU 281 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.29 1cqiA1 GLU 281 HG3 0.07 0.05 -0.02 -0.04 2.34 2.39 1cqiA1 ALA 282 H -0.05 0.37 -0.48 -0.55 8.40 7.69 1cqiA1 ALA 282 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1cqiA1 ALA 282 HB3 -0.03 0.01 0.05 -0.04 1.41 1.41 1cqiA1 LEU 283 H -0.12 0.45 -0.13 -0.55 8.37 8.03 1cqiA1 LEU 283 HA -0.08 0.07 0.35 -0.75 4.35 3.94 1cqiA1 LEU 283 HB2 -0.45 0.10 0.11 -0.04 1.64 1.37 1cqiA1 LEU 283 HB3 -0.63 0.03 -0.09 -0.04 1.64 0.90 1cqiA1 LEU 283 HG -0.23 0.00 -0.08 -0.04 1.64 1.29 1cqiA1 LEU 283 HD13 -0.47 -0.03 -0.12 -0.04 0.93 0.28 1cqiA1 LEU 283 HD23 -0.15 0.01 -0.12 -0.04 0.89 0.59 1cqiA1 LYS 284 H 0.09 0.33 -0.31 -0.55 8.42 7.97 1cqiA1 LYS 284 HA 0.42 0.03 0.35 -0.75 4.32 4.37 1cqiA1 LYS 284 HB2 0.25 -0.01 0.08 -0.04 1.87 2.15 1cqiA1 LYS 284 HB3 0.13 0.08 0.02 -0.04 1.79 1.98 1cqiA1 LYS 284 HG2 0.11 -0.03 0.01 -0.04 1.46 1.50 1cqiA1 LYS 284 HG3 0.21 0.02 0.06 -0.04 1.46 1.70 1cqiA1 LYS 284 HD2 0.16 -0.04 -0.00 -0.04 1.69 1.76 1cqiA1 LYS 284 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1cqiA1 LYS 284 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1cqiA1 LYS 284 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 1cqiA1 THR 285 H 0.07 0.27 -0.63 -0.55 8.28 7.44 1cqiA1 THR 285 HA 0.05 -0.01 0.42 -0.75 4.39 4.10 1cqiA1 THR 285 HB 0.03 0.18 0.17 -0.04 4.32 4.66 1cqiA1 THR 285 HG23 0.02 -0.03 0.07 -0.04 1.22 1.24 1cqiA1 VAL 286 H 0.10 0.52 -0.52 -0.55 8.24 7.78 1cqiA1 VAL 286 HA 0.05 -0.03 0.12 -0.75 4.13 3.52 1cqiA1 VAL 286 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 1cqiA1 VAL 286 HG13 0.03 0.08 0.22 -0.04 0.97 1.26 1cqiA1 VAL 286 HG23 0.04 0.08 -0.52 -0.04 0.95 0.51