============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 14 1.040 -7.367 30.431 24.757 -99.200 -91.000 TRP6 14 1.020 -6.972 28.092 24.725 -99.200 -91.000 PHE 21 1.000 -6.273 29.809 16.709 -99.200 -91.000 HIS 26 0.900 1.905 19.032 12.339 -99.200 -91.000 HIS 27 0.900 1.058 11.362 9.376 -99.200 -91.000 HIS 39 0.900 -5.470 14.443 14.539 -99.200 -91.000 TYR 41 0.840 -7.862 21.736 16.846 -99.200 -91.000 TYR 49 0.840 -1.252 37.022 14.836 -99.200 -91.000 PHE 53 1.000 -5.950 33.589 20.794 -99.200 -91.000 TRP 61 1.040 1.166 34.247 18.617 -99.200 -91.000 TRP6 61 1.020 2.401 32.234 18.719 -99.200 -91.000 TYR 63 0.840 -8.565 34.920 24.597 -99.200 -91.000 HIS 72 0.900 -9.229 41.293 33.913 -99.200 -91.000 TRP 74 1.040 -5.620 35.732 31.681 -99.200 -91.000 TRP6 74 1.020 -7.560 36.703 30.733 -99.200 -91.000 HIS 77 0.900 1.010 28.357 23.545 -99.200 -91.000 PHE 81 1.000 -3.057 24.243 31.410 -99.200 -91.000 HIS 100 0.900 8.082 18.275 22.606 -99.200 -91.000 HIS 105 0.900 -1.914 29.207 20.739 -99.200 -91.000 HIS 109 0.900 -1.946 18.316 20.426 -99.200 -91.000 TRP 112 1.040 -0.670 25.731 35.447 -99.200 -91.000 TRP6 112 1.020 -0.037 27.547 34.058 -99.200 -91.000 TRP 123 1.040 17.142 16.898 25.604 -99.200 -91.000 TRP6 123 1.020 16.533 18.945 26.620 -99.200 -91.000 HIS 133 0.900 8.165 13.619 31.540 -99.200 -91.000 TYR 144 0.840 15.376 8.908 22.802 -99.200 -91.000 HIS 159 0.900 48.758 16.606 36.575 -99.200 -91.000 PHE 160 1.000 42.605 16.476 36.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cyqA1 ALA 2 HA 0.05 -0.04 0.14 -0.75 4.34 3.73 1cyqA1 ALA 2 HB3 0.10 -0.00 0.09 -0.04 1.41 1.56 1cyqA1 LEU 3 H 0.03 0.08 0.06 -0.55 8.37 7.99 1cyqA1 LEU 3 HA -0.00 -0.05 0.39 -0.75 4.35 3.94 1cyqA1 LEU 3 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1cyqA1 LEU 3 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.47 1cyqA1 LEU 3 HG -0.29 0.01 0.05 -0.04 1.64 1.37 1cyqA1 LEU 3 HD13 -0.26 0.01 -0.06 -0.04 0.93 0.58 1cyqA1 LEU 3 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 1cyqA1 THR 4 H -0.00 0.02 0.20 -0.55 8.28 7.94 1cyqA1 THR 4 HA 0.00 0.26 0.51 -0.75 4.39 4.40 1cyqA1 THR 4 HB -0.00 -0.04 0.19 -0.04 4.32 4.42 1cyqA1 THR 4 HG23 0.00 0.05 0.09 -0.04 1.22 1.33 1cyqA1 ASN 5 H -0.01 0.21 0.18 -0.55 8.53 8.36 1cyqA1 ASN 5 HA -0.03 0.16 0.40 -0.75 4.76 4.53 1cyqA1 ASN 5 HB2 -0.02 0.08 0.16 -0.04 2.88 3.07 1cyqA1 ASN 5 HB3 -0.02 -0.07 0.13 -0.04 2.79 2.79 1cyqA1 ASN 5 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 1cyqA1 ASN 5 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 1cyqA1 ALA 6 H -0.02 0.09 -0.14 -0.55 8.40 7.79 1cyqA1 ALA 6 HA -0.03 0.12 0.41 -0.75 4.34 4.08 1cyqA1 ALA 6 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 1cyqA1 GLN 7 H -0.02 0.08 -0.33 -0.55 8.47 7.65 1cyqA1 GLN 7 HA -0.02 0.08 0.46 -0.75 4.36 4.12 1cyqA1 GLN 7 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 1cyqA1 GLN 7 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1cyqA1 GLN 7 HG2 -0.00 0.05 0.01 -0.04 2.40 2.41 1cyqA1 GLN 7 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.29 1cyqA1 GLN 7 HE21 0.02 0.06 -0.02 -0.04 6.97 6.98 1cyqA1 GLN 7 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1cyqA1 ILE 8 H -0.05 0.52 -0.23 -0.55 8.25 7.94 1cyqA1 ILE 8 HA -0.14 0.03 0.37 -0.75 4.18 3.69 1cyqA1 ILE 8 HB -0.09 0.13 0.10 -0.04 1.89 1.99 1cyqA1 ILE 8 HG12 -0.04 0.13 -0.15 -0.04 1.49 1.40 1cyqA1 ILE 8 HG13 -0.04 0.07 -0.11 -0.04 1.21 1.08 1cyqA1 ILE 8 HG23 -0.20 0.01 -0.23 -0.04 0.93 0.47 1cyqA1 ILE 8 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1cyqA1 LEU 9 H -0.08 0.51 -0.15 -0.55 8.37 8.11 1cyqA1 LEU 9 HA -0.12 0.04 0.39 -0.75 4.35 3.90 1cyqA1 LEU 9 HB2 -0.06 0.11 0.16 -0.04 1.64 1.81 1cyqA1 LEU 9 HB3 -0.06 -0.03 -0.00 -0.04 1.64 1.51 1cyqA1 LEU 9 HG -0.07 0.13 0.04 -0.04 1.64 1.71 1cyqA1 LEU 9 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 1cyqA1 LEU 9 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.76 1cyqA1 ALA 10 H -0.06 0.38 -0.35 -0.55 8.40 7.83 1cyqA1 ALA 10 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1cyqA1 ALA 10 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1cyqA1 VAL 11 H -0.09 0.42 -0.26 -0.55 8.24 7.76 1cyqA1 VAL 11 HA 0.02 0.01 0.45 -0.75 4.13 3.86 1cyqA1 VAL 11 HB -0.31 0.18 0.16 -0.04 2.12 2.11 1cyqA1 VAL 11 HG13 -0.59 -0.01 -0.16 -0.04 0.97 0.17 1cyqA1 VAL 11 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1cyqA1 ILE 12 H -0.19 0.52 -0.13 -0.55 8.25 7.90 1cyqA1 ILE 12 HA -0.28 0.03 0.38 -0.75 4.18 3.55 1cyqA1 ILE 12 HB -0.18 0.08 0.15 -0.04 1.89 1.90 1cyqA1 ILE 12 HG12 -0.50 0.14 -0.05 -0.04 1.49 1.04 1cyqA1 ILE 12 HG13 -0.36 0.08 0.01 -0.04 1.21 0.90 1cyqA1 ILE 12 HG23 -0.23 -0.01 -0.10 -0.04 0.93 0.54 1cyqA1 ILE 12 HD13 -0.29 -0.04 -0.06 -0.04 0.88 0.44 1cyqA1 ASP 13 H -0.06 0.52 -0.18 -0.55 8.40 8.13 1cyqA1 ASP 13 HA -0.02 0.03 0.44 -0.75 4.63 4.32 1cyqA1 ASP 13 HB2 -0.03 0.08 0.18 -0.04 2.71 2.91 1cyqA1 ASP 13 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.59 1cyqA1 SER 14 H 0.03 0.51 -0.14 -0.55 8.46 8.32 1cyqA1 SER 14 HA 0.03 0.03 0.49 -0.75 4.49 4.28 1cyqA1 SER 14 HB2 0.12 -0.04 0.06 -0.04 3.95 4.05 1cyqA1 SER 14 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 1cyqA1 TRP 15 H 0.13 0.46 -0.28 -0.55 7.97 7.73 1cyqA1 TRP 15 HA -0.44 0.03 0.42 -0.75 4.62 3.89 1cyqA1 TRP 15 HB2 -0.70 0.04 0.10 -0.04 3.23 2.62 1cyqA1 TRP 15 HB3 -0.36 0.12 0.16 -0.04 3.23 3.11 1cyqA1 TRP 15 HD1 -1.72 -0.05 -0.01 -0.04 7.22 5.40 1cyqA1 TRP 15 HE1 0.10 0.18 0.09 -0.04 10.20 10.54 1cyqA1 TRP 15 HE3 -0.26 0.07 -0.16 -0.04 7.59 7.20 1cyqA1 TRP 15 HZ2 0.13 0.06 0.08 -0.04 7.44 7.67 1cyqA1 TRP 15 HZ3 -0.22 -0.06 0.02 -0.04 7.13 6.83 1cyqA1 TRP 15 HH2 -0.08 0.06 0.00 -0.04 7.19 7.13 1cyqA1 GLU 16 H 0.14 0.56 -0.12 -0.55 8.60 8.64 1cyqA1 GLU 16 HA -0.25 0.02 0.40 -0.75 4.29 3.71 1cyqA1 GLU 16 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 1cyqA1 GLU 16 HB3 -0.08 -0.05 0.01 -0.04 1.99 1.83 1cyqA1 GLU 16 HG2 0.20 -0.04 0.06 -0.04 2.34 2.51 1cyqA1 GLU 16 HG3 0.18 0.18 0.07 -0.04 2.34 2.73 1cyqA1 GLU 17 H -0.07 0.46 -0.24 -0.55 8.60 8.19 1cyqA1 GLU 17 HA -0.11 0.00 0.36 -0.75 4.29 3.78 1cyqA1 GLU 17 HB2 -0.04 0.17 0.23 -0.04 2.09 2.41 1cyqA1 GLU 17 HB3 -0.04 0.02 0.02 -0.04 1.99 1.94 1cyqA1 GLU 17 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 1cyqA1 GLU 17 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1cyqA1 THR 18 H -0.16 0.47 -0.18 -0.55 8.28 7.86 1cyqA1 THR 18 HA -0.12 0.02 0.53 -0.75 4.39 4.06 1cyqA1 THR 18 HB -0.08 0.10 0.17 -0.04 4.32 4.47 1cyqA1 THR 18 HG23 0.11 0.01 -0.08 -0.04 1.22 1.22 1cyqA1 VAL 19 H -0.75 0.64 0.03 -0.55 8.24 7.61 1cyqA1 VAL 19 HA -2.53 0.04 0.38 -0.75 4.13 1.26 1cyqA1 VAL 19 HB -1.12 0.04 0.12 -0.04 2.12 1.12 1cyqA1 VAL 19 HG13 -0.70 0.06 -0.17 -0.04 0.97 0.12 1cyqA1 VAL 19 HG23 -1.77 0.02 0.04 -0.04 0.95 -0.80 1cyqA1 GLY 20 H -0.46 0.59 -0.26 -0.55 8.43 7.76 1cyqA1 GLY 20 HA2 -0.30 -0.05 0.33 -0.51 4.01 3.48 1cyqA1 GLY 20 HA3 -0.22 0.03 0.29 -0.51 4.01 3.59 1cyqA1 GLN 21 H -0.25 0.34 -0.65 -0.55 8.47 7.36 1cyqA1 GLN 21 HA -0.01 0.09 0.69 -0.75 4.36 4.38 1cyqA1 GLN 21 HB2 -0.05 0.12 0.11 -0.04 2.15 2.29 1cyqA1 GLN 21 HB3 -0.00 -0.11 0.14 -0.04 2.02 2.01 1cyqA1 GLN 21 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 1cyqA1 GLN 21 HG3 -0.08 0.17 0.00 -0.04 2.39 2.44 1cyqA1 GLN 21 HE21 -0.02 -0.15 -0.04 -0.04 6.97 6.72 1cyqA1 GLN 21 HE22 -0.06 0.44 -0.03 -0.04 7.69 7.99 1cyqA1 PHE 22 H -0.07 0.48 -0.29 -0.55 8.34 7.92 1cyqA1 PHE 22 HA -0.12 0.03 0.42 -0.75 4.62 4.20 1cyqA1 PHE 22 HB2 -0.04 0.00 -0.09 -0.04 3.15 2.98 1cyqA1 PHE 22 HB3 -0.13 0.16 -0.24 -0.04 3.06 2.82 1cyqA1 PHE 22 HD2 -0.23 0.00 -0.20 -0.04 7.28 6.81 1cyqA1 PHE 22 HE2 -0.72 -0.06 -0.02 -0.04 7.38 6.54 1cyqA1 PHE 22 HZ -1.67 -0.11 -0.11 -0.04 7.32 5.40 1cyqA1 PRO 23 HA -0.06 0.00 0.44 -0.51 4.44 4.32 1cyqA1 PRO 23 HB2 -0.06 -0.04 0.02 -0.04 2.28 2.16 1cyqA1 PRO 23 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 1cyqA1 PRO 23 HG2 -0.09 -0.00 0.08 -0.04 2.03 1.98 1cyqA1 PRO 23 HG3 -0.05 0.00 0.11 -0.04 2.03 2.04 1cyqA1 PRO 23 HD2 -0.14 0.40 0.26 -0.04 3.68 4.16 1cyqA1 PRO 23 HD3 -0.04 0.12 0.24 -0.04 3.65 3.92 1cyqA1 VAL 24 H -0.15 0.11 0.17 -0.55 8.24 7.82 1cyqA1 VAL 24 HA -0.44 0.27 0.84 -0.75 4.13 4.05 1cyqA1 VAL 24 HB -0.26 -0.08 0.12 -0.04 2.12 1.86 1cyqA1 VAL 24 HG13 -0.70 -0.02 -0.23 -0.04 0.97 -0.03 1cyqA1 VAL 24 HG23 -0.50 0.02 -0.02 -0.04 0.95 0.41 1cyqA1 ILE 25 H -0.14 0.72 0.26 -0.55 8.25 8.54 1cyqA1 ILE 25 HA -0.16 0.12 0.88 -0.75 4.18 4.26 1cyqA1 ILE 25 HB -0.12 -0.05 0.07 -0.04 1.89 1.75 1cyqA1 ILE 25 HG12 -0.06 0.11 -0.18 -0.04 1.49 1.32 1cyqA1 ILE 25 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.06 1cyqA1 ILE 25 HG23 -0.39 0.01 -0.13 -0.04 0.93 0.38 1cyqA1 ILE 25 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.55 1cyqA1 THR 26 H -0.19 0.16 0.17 -0.55 8.28 7.87 1cyqA1 THR 26 HA -0.22 0.19 0.81 -0.75 4.39 4.42 1cyqA1 THR 26 HB -0.11 -0.03 0.16 -0.04 4.32 4.30 1cyqA1 THR 26 HG23 -0.26 -0.01 -0.14 -0.04 1.22 0.76 1cyqA1 HIS 27 H -0.22 0.77 0.41 -0.55 8.41 8.82 1cyqA1 HIS 27 HA -0.10 0.14 0.97 -0.75 4.63 4.89 1cyqA1 HIS 27 HB2 -0.08 -0.02 0.09 -0.04 3.26 3.21 1cyqA1 HIS 27 HB3 -0.04 0.06 -0.06 -0.04 3.20 3.12 1cyqA1 HIS 27 HD2 0.01 -0.05 -0.07 -0.04 6.97 6.81 1cyqA1 HIS 27 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.62 1cyqA1 HIS 28 H 0.09 0.17 0.16 -0.55 8.41 8.29 1cyqA1 HIS 28 HA -0.01 0.28 0.94 -0.75 4.63 5.09 1cyqA1 HIS 28 HB2 0.01 -0.04 0.17 -0.04 3.26 3.37 1cyqA1 HIS 28 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 1cyqA1 HIS 28 HD2 -0.00 0.06 -0.08 -0.04 6.97 6.90 1cyqA1 HIS 28 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.64 1cyqA1 VAL 29 H 0.03 0.51 0.22 -0.55 8.24 8.46 1cyqA1 VAL 29 HA 0.03 0.24 1.00 -0.75 4.13 4.64 1cyqA1 VAL 29 HB -0.01 0.13 0.02 -0.04 2.12 2.22 1cyqA1 VAL 29 HG13 -0.01 0.00 -0.35 -0.04 0.97 0.57 1cyqA1 VAL 29 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.62 1cyqA1 PRO 30 HA 0.00 0.18 0.71 -0.51 4.44 4.82 1cyqA1 PRO 30 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.18 1cyqA1 PRO 30 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1cyqA1 PRO 30 HG2 -0.03 0.10 0.09 -0.04 2.03 2.15 1cyqA1 PRO 30 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1cyqA1 PRO 30 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 1cyqA1 PRO 30 HD3 0.00 0.15 0.18 -0.04 3.65 3.95 1cyqA1 LEU 31 H -0.01 0.72 0.34 -0.55 8.37 8.87 1cyqA1 LEU 31 HA -0.03 0.11 0.91 -0.75 4.35 4.59 1cyqA1 LEU 31 HB2 -0.01 0.08 -0.09 -0.04 1.64 1.58 1cyqA1 LEU 31 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 1cyqA1 LEU 31 HG 0.00 0.01 -0.24 -0.04 1.64 1.37 1cyqA1 LEU 31 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.61 1cyqA1 LEU 31 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1cyqA1 GLY 32 H -0.04 0.03 0.02 -0.55 8.43 7.90 1cyqA1 GLY 32 HA2 -0.11 0.05 0.34 -0.51 4.01 3.79 1cyqA1 GLY 32 HA3 -0.10 0.21 0.63 -0.51 4.01 4.24 1cyqA1 GLY 33 H -0.04 0.16 0.12 -0.55 8.43 8.12 1cyqA1 GLY 33 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1cyqA1 GLY 33 HA3 -0.01 0.27 0.43 -0.51 4.01 4.19 1cyqA1 GLY 34 H 0.00 0.02 -0.23 -0.55 8.43 7.68 1cyqA1 GLY 34 HA2 0.01 -0.01 0.24 -0.51 4.01 3.75 1cyqA1 GLY 34 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1cyqA1 LEU 35 H -0.00 0.34 -0.59 -0.55 8.37 7.58 1cyqA1 LEU 35 HA 0.01 0.14 0.78 -0.75 4.35 4.52 1cyqA1 LEU 35 HB2 -0.00 0.11 0.01 -0.04 1.64 1.71 1cyqA1 LEU 35 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 1cyqA1 LEU 35 HG 0.00 0.17 -0.08 -0.04 1.64 1.70 1cyqA1 LEU 35 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1cyqA1 LEU 35 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1cyqA1 GLN 36 H 0.01 0.19 0.19 -0.55 8.47 8.31 1cyqA1 GLN 36 HA 0.02 0.21 1.03 -0.75 4.36 4.86 1cyqA1 GLN 36 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 1cyqA1 GLN 36 HB3 0.05 0.06 -0.02 -0.04 2.02 2.07 1cyqA1 GLN 36 HG2 0.01 -0.03 -0.35 -0.04 2.40 1.99 1cyqA1 GLN 36 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 1cyqA1 GLN 36 HE21 0.02 0.02 -0.18 -0.04 6.97 6.79 1cyqA1 GLN 36 HE22 0.01 -0.04 -0.18 -0.04 7.69 7.44 1cyqA1 GLY 37 H 0.03 0.84 0.35 -0.55 8.43 9.10 1cyqA1 GLY 37 HA2 0.03 0.17 0.92 -0.51 4.01 4.62 1cyqA1 GLY 37 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 1cyqA1 THR 38 H -0.01 0.23 0.19 -0.55 8.28 8.13 1cyqA1 THR 38 HA -0.16 0.30 1.12 -0.75 4.39 4.90 1cyqA1 THR 38 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 1cyqA1 THR 38 HG23 -0.41 -0.00 -0.16 -0.04 1.22 0.61 1cyqA1 LEU 39 H -0.21 0.73 0.36 -0.55 8.37 8.70 1cyqA1 LEU 39 HA -0.05 0.15 0.88 -0.75 4.35 4.56 1cyqA1 LEU 39 HB2 -0.06 0.04 0.01 -0.04 1.64 1.59 1cyqA1 LEU 39 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.50 1cyqA1 LEU 39 HG -0.45 -0.04 -0.06 -0.04 1.64 1.04 1cyqA1 LEU 39 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.72 1cyqA1 LEU 39 HD23 -0.13 0.00 -0.16 -0.04 0.89 0.56 1cyqA1 HIS 40 H 0.25 0.20 0.07 -0.55 8.41 8.38 1cyqA1 HIS 40 HA 0.00 0.32 0.98 -0.75 4.63 5.17 1cyqA1 HIS 40 HB2 0.09 -0.03 0.13 -0.04 3.26 3.41 1cyqA1 HIS 40 HB3 -0.08 0.04 -0.09 -0.04 3.20 3.03 1cyqA1 HIS 40 HD2 -0.08 0.01 -0.16 -0.04 6.97 6.70 1cyqA1 HIS 40 HE1 0.01 0.02 -0.11 -0.04 7.75 7.63 1cyqA1 CYS 41 H 0.13 0.57 0.20 -0.55 8.50 8.85 1cyqA1 CYS 41 HA 0.18 0.05 0.74 -0.75 4.58 4.80 1cyqA1 CYS 41 HB2 0.28 0.05 0.07 -0.04 2.97 3.33 1cyqA1 CYS 41 HB3 0.20 -0.04 -0.09 -0.04 2.97 3.00 1cyqA1 TYR 42 H 0.31 0.01 0.15 -0.55 8.29 8.21 1cyqA1 TYR 42 HA 0.03 0.38 0.64 -0.75 4.56 4.85 1cyqA1 TYR 42 HB2 -0.06 -0.24 0.11 -0.04 3.06 2.83 1cyqA1 TYR 42 HB3 -0.06 0.26 -0.03 -0.04 2.98 3.11 1cyqA1 TYR 42 HD2 -0.12 0.07 -0.02 -0.04 7.15 7.03 1cyqA1 TYR 42 HE2 -0.08 0.08 -0.00 -0.04 6.85 6.80 1cyqA1 GLU 43 H 0.03 0.61 0.07 -0.55 8.60 8.76 1cyqA1 GLU 43 HA 0.04 0.13 0.55 -0.75 4.29 4.26 1cyqA1 GLU 43 HB2 -0.02 0.03 -0.01 -0.04 2.09 2.05 1cyqA1 GLU 43 HB3 -0.03 0.07 -0.18 -0.04 1.99 1.81 1cyqA1 GLU 43 HG2 0.10 -0.10 -0.32 -0.04 2.34 1.97 1cyqA1 GLU 43 HG3 0.09 0.01 -0.33 -0.04 2.34 2.06 1cyqA1 ILE 44 H -0.30 0.53 0.20 -0.55 8.25 8.13 1cyqA1 ILE 44 HA -1.57 0.10 0.49 -0.75 4.18 2.44 1cyqA1 ILE 44 HB -1.04 0.05 0.13 -0.04 1.89 0.98 1cyqA1 ILE 44 HG12 -0.73 0.04 -0.04 -0.04 1.49 0.72 1cyqA1 ILE 44 HG13 -1.32 0.11 0.08 -0.04 1.21 0.04 1cyqA1 ILE 44 HG23 -1.20 0.01 -0.06 -0.04 0.93 -0.37 1cyqA1 ILE 44 HD13 -1.36 -0.05 -0.10 -0.04 0.88 -0.67 1cyqA1 PRO 45 HA -0.12 0.00 0.44 -0.51 4.44 4.26 1cyqA1 PRO 45 HB2 -0.12 0.14 0.01 -0.04 2.28 2.26 1cyqA1 PRO 45 HB3 -0.12 -0.05 0.17 -0.04 2.02 1.98 1cyqA1 PRO 45 HG2 -0.22 0.13 0.23 -0.04 2.03 2.12 1cyqA1 PRO 45 HG3 -0.24 0.01 0.17 -0.04 2.03 1.92 1cyqA1 PRO 45 HD2 -0.49 0.03 0.31 -0.04 3.68 3.48 1cyqA1 PRO 45 HD3 -0.98 0.18 0.34 -0.04 3.65 3.15 1cyqA1 LEU 46 H 0.01 0.09 0.16 -0.55 8.37 8.08 1cyqA1 LEU 46 HA 0.19 0.15 0.48 -0.75 4.35 4.42 1cyqA1 LEU 46 HB2 0.04 -0.03 0.10 -0.04 1.64 1.72 1cyqA1 LEU 46 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 1cyqA1 LEU 46 HG 0.05 0.02 0.03 -0.04 1.64 1.70 1cyqA1 LEU 46 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 1cyqA1 LEU 46 HD23 0.11 0.01 0.02 -0.04 0.89 0.99 1cyqA1 ALA 47 H -0.00 0.21 -0.13 -0.55 8.40 7.94 1cyqA1 ALA 47 HA 0.14 0.11 0.62 -0.75 4.34 4.45 1cyqA1 ALA 47 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 1cyqA1 ALA 48 H -0.23 0.07 0.07 -0.55 8.40 7.76 1cyqA1 ALA 48 HA -1.04 -0.05 0.22 -0.75 4.34 2.71 1cyqA1 ALA 48 HB3 -0.15 -0.00 0.10 -0.04 1.41 1.31 1cyqA1 PRO 49 HA -0.24 -0.03 0.42 -0.51 4.44 4.08 1cyqA1 PRO 49 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 1cyqA1 PRO 49 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 1cyqA1 PRO 49 HG2 -0.06 0.06 0.07 -0.04 2.03 2.05 1cyqA1 PRO 49 HG3 -0.04 0.01 0.08 -0.04 2.03 2.03 1cyqA1 PRO 49 HD2 -0.11 0.12 0.26 -0.04 3.68 3.91 1cyqA1 PRO 49 HD3 -0.08 0.08 0.28 -0.04 3.65 3.89 1cyqA1 TYR 50 H 0.01 0.10 0.16 -0.55 8.29 8.01 1cyqA1 TYR 50 HA -0.18 0.27 0.79 -0.75 4.56 4.69 1cyqA1 TYR 50 HB2 0.08 0.06 -0.05 -0.04 3.06 3.11 1cyqA1 TYR 50 HB3 -0.29 0.04 -0.04 -0.04 2.98 2.65 1cyqA1 TYR 50 HD2 0.00 0.16 -0.13 -0.04 7.15 7.14 1cyqA1 TYR 50 HE2 0.16 0.05 -0.28 -0.04 6.85 6.74 1cyqA1 GLY 51 H 0.17 0.01 0.09 -0.55 8.43 8.16 1cyqA1 GLY 51 HA2 0.14 0.03 0.29 -0.51 4.01 3.96 1cyqA1 GLY 51 HA3 0.27 0.26 0.61 -0.51 4.01 4.64 1cyqA1 VAL 52 H 0.18 0.18 0.13 -0.55 8.24 8.18 1cyqA1 VAL 52 HA 0.14 -0.02 0.47 -0.75 4.13 3.96 1cyqA1 VAL 52 HB 0.14 0.05 0.17 -0.04 2.12 2.43 1cyqA1 VAL 52 HG13 0.07 0.00 -0.06 -0.04 0.97 0.94 1cyqA1 VAL 52 HG23 0.07 0.00 0.09 -0.04 0.95 1.08 1cyqA1 GLY 53 H 0.10 0.10 0.26 -0.55 8.43 8.34 1cyqA1 GLY 53 HA2 -0.11 0.04 0.46 -0.51 4.01 3.89 1cyqA1 GLY 53 HA3 -0.22 0.16 0.70 -0.51 4.01 4.14 1cyqA1 PHE 54 H 0.40 0.50 -0.17 -0.55 8.34 8.51 1cyqA1 PHE 54 HA 0.25 0.36 1.10 -0.75 4.62 5.58 1cyqA1 PHE 54 HB2 0.20 0.02 -0.10 -0.04 3.15 3.23 1cyqA1 PHE 54 HB3 0.10 -0.03 -0.12 -0.04 3.06 2.96 1cyqA1 PHE 54 HD2 0.17 -0.02 -0.27 -0.04 7.28 7.11 1cyqA1 PHE 54 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 1cyqA1 PHE 54 HZ -1.07 0.03 -0.02 -0.04 7.32 6.21 1cyqA1 ALA 55 H 0.32 0.50 0.37 -0.55 8.40 9.05 1cyqA1 ALA 55 HA 0.34 0.08 0.74 -0.75 4.34 4.74 1cyqA1 ALA 55 HB3 0.16 0.02 -0.07 -0.04 1.41 1.48 1cyqA1 LYS 56 H 0.16 0.15 0.14 -0.55 8.42 8.32 1cyqA1 LYS 56 HA -0.10 0.15 0.91 -0.75 4.32 4.52 1cyqA1 LYS 56 HB2 -0.24 0.05 0.04 -0.04 1.87 1.69 1cyqA1 LYS 56 HB3 0.09 -0.07 0.16 -0.04 1.79 1.94 1cyqA1 LYS 56 HG2 -0.14 -0.15 -0.30 -0.04 1.46 0.82 1cyqA1 LYS 56 HG3 -0.53 0.26 0.10 -0.04 1.46 1.26 1cyqA1 LYS 56 HD2 0.14 -0.10 -0.04 -0.04 1.69 1.65 1cyqA1 LYS 56 HD3 -0.03 -0.05 -0.16 -0.04 1.68 1.40 1cyqA1 LYS 56 HE2 0.01 0.13 -0.02 -0.04 2.99 3.08 1cyqA1 LYS 56 HE3 0.25 -0.07 -0.07 -0.04 2.99 3.05 1cyqA1 ASN 57 H -0.15 0.32 0.14 -0.55 8.53 8.30 1cyqA1 ASN 57 HA -0.02 0.21 0.90 -0.75 4.76 5.10 1cyqA1 ASN 57 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 1cyqA1 ASN 57 HB3 0.02 0.00 -0.08 -0.04 2.79 2.68 1cyqA1 ASN 57 HD21 0.04 -0.02 -0.13 -0.04 7.03 6.87 1cyqA1 ASN 57 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 1cyqA1 GLY 58 H -0.28 0.41 0.12 -0.55 8.43 8.13 1cyqA1 GLY 58 HA2 -0.10 0.15 0.47 -0.51 4.01 4.03 1cyqA1 GLY 58 HA3 -0.15 -0.00 0.29 -0.51 4.01 3.64 1cyqA1 PRO 59 HA -0.08 0.10 0.39 -0.51 4.44 4.33 1cyqA1 PRO 59 HB2 -0.07 0.00 0.04 -0.04 2.28 2.21 1cyqA1 PRO 59 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1cyqA1 PRO 59 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 1cyqA1 PRO 59 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 1cyqA1 PRO 59 HD2 -0.09 0.10 0.19 -0.04 3.68 3.83 1cyqA1 PRO 59 HD3 -0.07 0.16 0.18 -0.04 3.65 3.88 1cyqA1 THR 60 H -0.26 0.03 -0.34 -0.55 8.28 7.17 1cyqA1 THR 60 HA -0.71 0.28 0.72 -0.75 4.39 3.92 1cyqA1 THR 60 HB 0.00 -0.02 0.15 -0.04 4.32 4.42 1cyqA1 THR 60 HG23 0.07 0.01 -0.14 -0.04 1.22 1.11 1cyqA1 ARG 61 H -0.88 0.55 -0.12 -0.55 8.46 7.45 1cyqA1 ARG 61 HA -0.24 0.18 0.83 -0.75 4.34 4.36 1cyqA1 ARG 61 HB2 -0.23 -0.08 -0.06 -0.04 1.90 1.49 1cyqA1 ARG 61 HB3 -0.07 0.04 0.00 -0.04 1.80 1.72 1cyqA1 ARG 61 HG2 -0.16 -0.15 -0.38 -0.04 1.67 0.94 1cyqA1 ARG 61 HG3 -0.07 0.03 -0.10 -0.04 1.67 1.49 1cyqA1 ARG 61 HD2 -0.01 0.25 0.01 -0.04 3.22 3.43 1cyqA1 ARG 61 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1cyqA1 TRP 62 H 0.31 0.21 0.24 -0.55 7.97 8.19 1cyqA1 TRP 62 HA 0.04 0.11 0.99 -0.75 4.62 5.02 1cyqA1 TRP 62 HB2 0.20 -0.04 -0.03 -0.04 3.23 3.31 1cyqA1 TRP 62 HB3 0.12 0.06 0.07 -0.04 3.23 3.44 1cyqA1 TRP 62 HD1 -0.61 -0.11 -0.25 -0.04 7.22 6.21 1cyqA1 TRP 62 HE1 -0.36 0.09 -0.14 -0.04 10.20 9.75 1cyqA1 TRP 62 HE3 0.20 -0.12 -0.15 -0.04 7.59 7.48 1cyqA1 TRP 62 HZ2 0.02 0.10 -0.07 -0.04 7.44 7.44 1cyqA1 TRP 62 HZ3 0.28 0.15 -0.22 -0.04 7.13 7.30 1cyqA1 TRP 62 HH2 0.11 -0.09 -0.23 -0.04 7.19 6.93 1cyqA1 GLN 63 H 0.36 0.65 0.42 -0.55 8.47 9.35 1cyqA1 GLN 63 HA 0.32 0.11 1.04 -0.75 4.36 5.07 1cyqA1 GLN 63 HB2 0.15 -0.00 0.01 -0.04 2.15 2.27 1cyqA1 GLN 63 HB3 0.14 0.04 -0.02 -0.04 2.02 2.14 1cyqA1 GLN 63 HG2 0.15 -0.00 -0.13 -0.04 2.40 2.38 1cyqA1 GLN 63 HG3 0.14 -0.09 -0.44 -0.04 2.39 1.96 1cyqA1 GLN 63 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 1cyqA1 GLN 63 HE22 0.05 -0.01 -0.17 -0.04 7.69 7.53 1cyqA1 TYR 64 H 0.37 0.66 0.28 -0.55 8.29 9.05 1cyqA1 TYR 64 HA -0.22 0.34 0.95 -0.75 4.56 4.88 1cyqA1 TYR 64 HB2 0.02 -0.00 -0.05 -0.04 3.06 2.99 1cyqA1 TYR 64 HB3 0.26 -0.08 0.05 -0.04 2.98 3.16 1cyqA1 TYR 64 HD2 -0.79 -0.03 -0.16 -0.04 7.15 6.12 1cyqA1 TYR 64 HE2 -0.11 0.13 -0.00 -0.04 6.85 6.83 1cyqA1 LYS 65 H -0.39 0.66 0.36 -0.55 8.42 8.49 1cyqA1 LYS 65 HA -0.08 0.32 1.22 -0.75 4.32 5.03 1cyqA1 LYS 65 HB2 -0.05 -0.05 -0.13 -0.04 1.87 1.60 1cyqA1 LYS 65 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.68 1cyqA1 LYS 65 HG2 -0.10 0.06 -0.07 -0.04 1.46 1.31 1cyqA1 LYS 65 HG3 -0.10 -0.04 -0.15 -0.04 1.46 1.14 1cyqA1 LYS 65 HD2 -0.05 -0.04 -0.16 -0.04 1.69 1.40 1cyqA1 LYS 65 HD3 -0.05 -0.04 -0.14 -0.04 1.68 1.40 1cyqA1 LYS 65 HE2 -0.02 0.00 -0.12 -0.04 2.99 2.81 1cyqA1 LYS 65 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.86 1cyqA1 ARG 66 H -0.01 0.69 0.36 -0.55 8.46 8.94 1cyqA1 ARG 66 HA -0.04 0.11 0.75 -0.75 4.34 4.41 1cyqA1 ARG 66 HB2 0.37 -0.02 0.01 -0.04 1.90 2.23 1cyqA1 ARG 66 HB3 0.12 -0.00 -0.07 -0.04 1.80 1.81 1cyqA1 ARG 66 HG2 -0.30 0.03 -0.41 -0.04 1.67 0.94 1cyqA1 ARG 66 HG3 0.14 -0.02 -0.08 -0.04 1.67 1.67 1cyqA1 ARG 66 HD2 0.06 0.00 -0.03 -0.04 3.22 3.21 1cyqA1 ARG 66 HD3 0.03 -0.04 0.03 -0.04 3.22 3.19 1cyqA1 THR 67 H 0.02 0.20 0.11 -0.55 8.28 8.06 1cyqA1 THR 67 HA 0.04 0.24 0.86 -0.75 4.39 4.78 1cyqA1 THR 67 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1cyqA1 THR 67 HG23 0.00 -0.03 -0.44 -0.04 1.22 0.72 1cyqA1 ILE 68 H 0.16 0.73 0.15 -0.55 8.25 8.74 1cyqA1 ILE 68 HA 0.06 0.13 0.96 -0.75 4.18 4.57 1cyqA1 ILE 68 HB 0.15 0.06 0.09 -0.04 1.89 2.15 1cyqA1 ILE 68 HG12 0.06 0.00 -0.09 -0.04 1.49 1.42 1cyqA1 ILE 68 HG13 0.10 -0.03 -0.63 -0.04 1.21 0.60 1cyqA1 ILE 68 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.81 1cyqA1 ILE 68 HD13 0.09 0.01 -0.12 -0.04 0.88 0.83 1cyqA1 ASN 69 H 0.04 0.19 0.10 -0.55 8.53 8.30 1cyqA1 ASN 69 HA 0.02 0.04 0.33 -0.75 4.76 4.40 1cyqA1 ASN 69 HB2 0.05 0.17 -0.10 -0.04 2.88 2.95 1cyqA1 ASN 69 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 1cyqA1 ASN 69 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.98 1cyqA1 ASN 69 HD22 0.03 0.04 -0.08 -0.04 7.74 7.69 1cyqA1 GLN 70 H 0.02 0.06 -0.25 -0.55 8.47 7.75 1cyqA1 GLN 70 HA 0.00 -0.01 0.19 -0.75 4.36 3.79 1cyqA1 GLN 70 HB2 0.00 0.33 0.01 -0.04 2.15 2.45 1cyqA1 GLN 70 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1cyqA1 GLN 70 HG2 0.00 -0.04 -0.08 -0.04 2.40 2.25 1cyqA1 GLN 70 HG3 0.01 -0.02 -0.33 -0.04 2.39 2.01 1cyqA1 GLN 70 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1cyqA1 GLN 70 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 1cyqA1 VAL 71 H 0.02 0.45 -0.71 -0.55 8.24 7.45 1cyqA1 VAL 71 HA -0.08 0.17 1.03 -0.75 4.13 4.50 1cyqA1 VAL 71 HB -0.06 0.00 0.02 -0.04 2.12 2.04 1cyqA1 VAL 71 HG13 0.07 0.07 0.06 -0.04 0.97 1.12 1cyqA1 VAL 71 HG23 -0.36 -0.02 -0.17 -0.04 0.95 0.35 1cyqA1 VAL 72 H -0.13 0.17 0.11 -0.55 8.24 7.84 1cyqA1 VAL 72 HA -0.08 0.04 0.60 -0.75 4.13 3.94 1cyqA1 VAL 72 HB -0.13 -0.00 0.09 -0.04 2.12 2.04 1cyqA1 VAL 72 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.60 1cyqA1 VAL 72 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.81 1cyqA1 HIS 73 H -0.07 0.68 0.41 -0.55 8.41 8.89 1cyqA1 HIS 73 HA -0.41 0.15 0.95 -0.75 4.63 4.57 1cyqA1 HIS 73 HB2 -0.27 0.04 0.17 -0.04 3.26 3.16 1cyqA1 HIS 73 HB3 -1.11 0.00 0.02 -0.04 3.20 2.07 1cyqA1 HIS 73 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 1cyqA1 HIS 73 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 1cyqA1 ARG 74 H -0.69 0.25 0.21 -0.55 8.46 7.68 1cyqA1 ARG 74 HA -0.31 0.37 1.08 -0.75 4.34 4.72 1cyqA1 ARG 74 HB2 -0.19 -0.05 -0.23 -0.04 1.90 1.39 1cyqA1 ARG 74 HB3 -0.19 -0.02 -0.01 -0.04 1.80 1.53 1cyqA1 ARG 74 HG2 0.00 -0.03 -0.14 -0.04 1.67 1.46 1cyqA1 ARG 74 HG3 -0.01 0.12 -0.14 -0.04 1.67 1.59 1cyqA1 ARG 74 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.04 1cyqA1 ARG 74 HD3 -0.03 -0.00 -0.16 -0.04 3.22 2.99 1cyqA1 TRP 75 H 0.30 0.64 0.37 -0.55 7.97 8.74 1cyqA1 TRP 75 HA 0.09 0.14 0.83 -0.75 4.62 4.92 1cyqA1 TRP 75 HB2 0.08 0.01 -0.02 -0.04 3.23 3.26 1cyqA1 TRP 75 HB3 0.04 -0.02 0.06 -0.04 3.23 3.27 1cyqA1 TRP 75 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 1cyqA1 TRP 75 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 1cyqA1 TRP 75 HE3 0.12 0.17 -0.13 -0.04 7.59 7.71 1cyqA1 TRP 75 HZ2 -0.12 -0.01 -0.07 -0.04 7.44 7.19 1cyqA1 TRP 75 HZ3 -0.04 -0.03 -0.19 -0.04 7.13 6.83 1cyqA1 TRP 75 HH2 -0.05 -0.02 -0.08 -0.04 7.19 7.00 1cyqA1 GLY 76 H 0.32 0.13 0.18 -0.55 8.43 8.52 1cyqA1 GLY 76 HA2 0.27 0.19 0.67 -0.51 4.01 4.63 1cyqA1 GLY 76 HA3 0.28 0.02 0.42 -0.51 4.01 4.22 1cyqA1 SER 77 H 0.40 0.59 0.24 -0.55 8.46 9.14 1cyqA1 SER 77 HA 0.50 0.07 0.21 -0.75 4.49 4.52 1cyqA1 SER 77 HB2 0.79 0.09 -0.08 -0.04 3.95 4.71 1cyqA1 SER 77 HB3 0.64 -0.07 -0.35 -0.04 3.93 4.11 1cyqA1 HIS 78 H 0.36 0.04 -0.23 -0.55 8.41 8.03 1cyqA1 HIS 78 HA 0.34 0.26 0.67 -0.75 4.63 5.14 1cyqA1 HIS 78 HB2 0.24 -0.07 0.00 -0.04 3.26 3.39 1cyqA1 HIS 78 HB3 0.20 -0.01 0.02 -0.04 3.20 3.37 1cyqA1 HIS 78 HD2 -0.16 -0.03 -0.00 -0.04 6.97 6.73 1cyqA1 HIS 78 HE1 0.39 0.07 0.03 -0.04 7.75 8.20 1cyqA1 THR 79 H 0.20 0.31 -0.32 -0.55 8.28 7.93 1cyqA1 THR 79 HA 0.12 0.16 0.61 -0.75 4.39 4.53 1cyqA1 THR 79 HB 0.12 0.03 0.03 -0.04 4.32 4.47 1cyqA1 THR 79 HG23 0.40 -0.04 0.01 -0.04 1.22 1.55 1cyqA1 VAL 80 H -0.50 0.22 -0.26 -0.55 8.24 7.15 1cyqA1 VAL 80 HA -0.77 -0.01 0.25 -0.75 4.13 2.84 1cyqA1 VAL 80 HB -2.52 0.12 0.00 -0.04 2.12 -0.31 1cyqA1 VAL 80 HG13 -0.95 -0.01 -0.17 -0.04 0.97 -0.20 1cyqA1 VAL 80 HG23 -0.57 0.01 -0.05 -0.04 0.95 0.30 1cyqA1 PRO 81 HA -0.77 0.04 0.39 -0.51 4.44 3.59 1cyqA1 PRO 81 HB2 -1.99 0.05 -0.10 -0.04 2.28 0.20 1cyqA1 PRO 81 HB3 -0.74 0.01 0.07 -0.04 2.02 1.31 1cyqA1 PRO 81 HG2 -0.62 0.10 -0.04 -0.04 2.03 1.43 1cyqA1 PRO 81 HG3 -1.00 0.03 0.01 -0.04 2.03 1.02 1cyqA1 PRO 81 HD2 -0.77 0.23 -0.51 -0.04 3.68 2.58 1cyqA1 PRO 81 HD3 -1.76 0.08 -0.11 -0.04 3.65 1.82 1cyqA1 PHE 82 H -0.88 0.49 -0.50 -0.55 8.34 6.90 1cyqA1 PHE 82 HA -0.49 0.17 0.86 -0.75 4.62 4.39 1cyqA1 PHE 82 HB2 -2.04 0.08 -0.01 -0.04 3.15 1.14 1cyqA1 PHE 82 HB3 -1.50 -0.03 0.08 -0.04 3.06 1.57 1cyqA1 PHE 82 HD2 -0.46 0.03 -0.12 -0.04 7.28 6.69 1cyqA1 PHE 82 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.26 1cyqA1 PHE 82 HZ 0.02 0.10 -0.54 -0.04 7.32 6.86 1cyqA1 LEU 83 H -0.48 0.44 -0.21 -0.55 8.37 7.57 1cyqA1 LEU 83 HA -0.22 0.08 0.33 -0.75 4.35 3.78 1cyqA1 LEU 83 HB2 -0.44 0.15 0.09 -0.04 1.64 1.40 1cyqA1 LEU 83 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.23 1cyqA1 LEU 83 HG -0.28 -0.04 0.00 -0.04 1.64 1.29 1cyqA1 LEU 83 HD13 -0.30 0.03 -0.13 -0.04 0.93 0.49 1cyqA1 LEU 83 HD23 -1.19 0.01 -0.02 -0.04 0.89 -0.34 1cyqA1 LEU 84 H -0.21 0.12 -0.38 -0.55 8.37 7.36 1cyqA1 LEU 84 HA -0.06 0.18 0.78 -0.75 4.35 4.49 1cyqA1 LEU 84 HB2 -0.13 0.00 0.01 -0.04 1.64 1.49 1cyqA1 LEU 84 HB3 -0.07 0.00 0.08 -0.04 1.64 1.62 1cyqA1 LEU 84 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 1cyqA1 LEU 84 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1cyqA1 LEU 84 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 1cyqA1 GLU 85 H -0.11 0.46 -0.34 -0.55 8.60 8.07 1cyqA1 GLU 85 HA 0.03 0.14 0.84 -0.75 4.29 4.54 1cyqA1 GLU 85 HB2 -0.10 0.14 0.05 -0.04 2.09 2.14 1cyqA1 GLU 85 HB3 0.13 -0.01 0.13 -0.04 1.99 2.19 1cyqA1 GLU 85 HG2 -0.08 -0.16 -0.11 -0.04 2.34 1.95 1cyqA1 GLU 85 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1cyqA1 PRO 86 HA 0.11 0.02 0.50 -0.51 4.44 4.56 1cyqA1 PRO 86 HB2 0.11 0.05 0.08 -0.04 2.28 2.47 1cyqA1 PRO 86 HB3 0.07 -0.01 0.16 -0.04 2.02 2.20 1cyqA1 PRO 86 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 1cyqA1 PRO 86 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1cyqA1 PRO 86 HD2 0.14 0.09 0.21 -0.04 3.68 4.07 1cyqA1 PRO 86 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 1cyqA1 ASP 87 H 0.14 0.07 0.17 -0.55 8.40 8.24 1cyqA1 ASP 87 HA 0.46 0.28 0.88 -0.75 4.63 5.51 1cyqA1 ASP 87 HB2 0.22 -0.04 0.18 -0.04 2.71 3.04 1cyqA1 ASP 87 HB3 0.31 0.13 0.03 -0.04 2.70 3.13 1cyqA1 ASN 88 H 0.05 0.24 -0.03 -0.55 8.53 8.24 1cyqA1 ASN 88 HA -0.11 0.20 0.64 -0.75 4.76 4.74 1cyqA1 ASN 88 HB2 -0.03 -0.04 -0.17 -0.04 2.88 2.59 1cyqA1 ASN 88 HB3 -0.02 0.07 -0.20 -0.04 2.79 2.60 1cyqA1 ASN 88 HD21 0.02 0.02 -0.08 -0.04 7.03 6.96 1cyqA1 ASN 88 HD22 0.02 0.06 -0.18 -0.04 7.74 7.60 1cyqA1 ILE 89 H -0.06 0.66 0.21 -0.55 8.25 8.51 1cyqA1 ILE 89 HA -0.02 0.07 0.58 -0.75 4.18 4.06 1cyqA1 ILE 89 HB -0.03 0.17 -0.14 -0.04 1.89 1.84 1cyqA1 ILE 89 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.42 1cyqA1 ILE 89 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.01 1cyqA1 ILE 89 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.70 1cyqA1 ILE 89 HD13 -0.00 0.00 0.09 -0.04 0.88 0.93 1cyqA1 ASN 90 H -0.01 0.20 0.14 -0.55 8.53 8.31 1cyqA1 ASN 90 HA -0.01 0.07 0.34 -0.75 4.76 4.40 1cyqA1 ASN 90 HB2 -0.03 0.13 -0.08 -0.04 2.88 2.86 1cyqA1 ASN 90 HB3 -0.02 0.03 0.21 -0.04 2.79 2.98 1cyqA1 ASN 90 HD21 -0.01 0.04 -0.02 -0.04 7.03 6.99 1cyqA1 ASN 90 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.60 1cyqA1 GLY 91 H -0.02 0.03 -0.29 -0.55 8.43 7.60 1cyqA1 GLY 91 HA2 -0.01 -0.00 0.21 -0.51 4.01 3.70 1cyqA1 GLY 91 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 1cyqA1 LYS 92 H -0.04 0.38 -0.41 -0.55 8.42 7.80 1cyqA1 LYS 92 HA -0.04 0.19 0.99 -0.75 4.32 4.70 1cyqA1 LYS 92 HB2 -0.07 0.10 0.09 -0.04 1.87 1.95 1cyqA1 LYS 92 HB3 -0.07 -0.09 0.06 -0.04 1.79 1.65 1cyqA1 LYS 92 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.36 1cyqA1 LYS 92 HG3 -0.03 0.16 -0.31 -0.04 1.46 1.24 1cyqA1 LYS 92 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1cyqA1 LYS 92 HD3 -0.03 -0.16 0.02 -0.04 1.68 1.47 1cyqA1 LYS 92 HE2 -0.02 0.17 0.05 -0.04 2.99 3.15 1cyqA1 LYS 92 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.89 1cyqA1 THR 93 H -0.07 0.12 0.16 -0.55 8.28 7.94 1cyqA1 THR 93 HA -0.10 0.14 0.58 -0.75 4.39 4.25 1cyqA1 THR 93 HB -0.10 -0.09 0.07 -0.04 4.32 4.16 1cyqA1 THR 93 HG23 -0.08 0.10 0.02 -0.04 1.22 1.21 1cyqA1 CYS 94 H -0.31 0.70 0.22 -0.55 8.50 8.56 1cyqA1 CYS 94 HA -0.60 -0.03 0.18 -0.75 4.58 3.37 1cyqA1 CYS 94 HB2 -0.94 0.07 -0.04 -0.04 2.97 2.01 1cyqA1 CYS 94 HB3 -2.69 0.00 -0.21 -0.04 2.97 0.03 1cyqA1 THR 95 H -0.65 0.84 0.30 -0.55 8.28 8.22 1cyqA1 THR 95 HA -0.40 0.14 0.86 -0.75 4.39 4.24 1cyqA1 THR 95 HB -0.06 0.01 0.01 -0.04 4.32 4.24 1cyqA1 THR 95 HG23 -0.14 0.01 -0.21 -0.04 1.22 0.84 1cyqA1 ALA 96 H 0.26 0.09 0.09 -0.55 8.40 8.29 1cyqA1 ALA 96 HA 0.42 0.23 0.60 -0.75 4.34 4.84 1cyqA1 ALA 96 HB3 0.42 0.01 -0.07 -0.04 1.41 1.73 1cyqA1 SER 97 H 0.07 0.77 0.39 -0.55 8.46 9.14 1cyqA1 SER 97 HA -0.04 0.08 0.73 -0.75 4.49 4.51 1cyqA1 SER 97 HB2 -0.06 0.02 -0.11 -0.04 3.95 3.75 1cyqA1 SER 97 HB3 -0.05 -0.06 0.08 -0.04 3.93 3.86 1cyqA1 ALA 98 H -0.11 0.18 0.08 -0.55 8.40 8.00 1cyqA1 ALA 98 HA -0.06 0.24 0.64 -0.75 4.34 4.40 1cyqA1 ALA 98 HB3 -0.15 -0.01 0.04 -0.04 1.41 1.25 1cyqA1 LEU 99 H -0.06 0.65 0.38 -0.55 8.37 8.79 1cyqA1 LEU 99 HA -0.24 0.03 0.34 -0.75 4.35 3.72 1cyqA1 LEU 99 HB2 -0.03 0.20 0.01 -0.04 1.64 1.78 1cyqA1 LEU 99 HB3 -0.10 -0.07 -0.01 -0.04 1.64 1.43 1cyqA1 LEU 99 HG -0.05 -0.06 0.01 -0.04 1.64 1.50 1cyqA1 LEU 99 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.66 1cyqA1 LEU 99 HD23 0.02 0.02 -0.27 -0.04 0.89 0.61 1cyqA1 CYS 100 H -0.12 0.15 -0.24 -0.55 8.50 7.73 1cyqA1 CYS 100 HA -0.12 0.19 0.57 -0.75 4.58 4.47 1cyqA1 CYS 100 HB2 -0.08 0.02 0.01 -0.04 2.97 2.87 1cyqA1 CYS 100 HB3 -0.44 0.01 -0.02 -0.04 2.97 2.48 1cyqA1 HIS 101 H -0.34 0.41 -0.42 -0.55 8.41 7.52 1cyqA1 HIS 101 HA -0.06 0.01 0.25 -0.75 4.63 4.07 1cyqA1 HIS 101 HB2 -0.09 0.20 -0.14 -0.04 3.26 3.19 1cyqA1 HIS 101 HB3 -0.09 -0.08 0.19 -0.04 3.20 3.19 1cyqA1 HIS 101 HD2 -0.13 -0.08 0.01 -0.04 6.97 6.73 1cyqA1 HIS 101 HE1 -0.09 0.02 -0.12 -0.04 7.75 7.52 1cyqA1 ASN 102 H -0.01 0.08 -0.42 -0.55 8.53 7.63 1cyqA1 ASN 102 HA 0.02 0.15 0.76 -0.75 4.76 4.94 1cyqA1 ASN 102 HB2 -0.06 0.20 -0.16 -0.04 2.88 2.81 1cyqA1 ASN 102 HB3 0.05 -0.07 0.00 -0.04 2.79 2.73 1cyqA1 ASN 102 HD21 0.11 0.03 -0.11 -0.04 7.03 7.02 1cyqA1 ASN 102 HD22 0.05 0.02 -0.08 -0.04 7.74 7.69 1cyqA1 THR 103 H 0.09 0.21 0.01 -0.55 8.28 8.05 1cyqA1 THR 103 HA 0.11 0.06 0.30 -0.75 4.39 4.11 1cyqA1 THR 103 HB 0.24 -0.02 0.08 -0.04 4.32 4.59 1cyqA1 THR 103 HG23 0.39 -0.00 -0.01 -0.04 1.22 1.55 1cyqA1 ARG 104 H 0.19 0.03 -0.19 -0.55 8.46 7.93 1cyqA1 ARG 104 HA -0.08 0.11 0.38 -0.75 4.34 4.00 1cyqA1 ARG 104 HB2 0.09 -0.07 -0.00 -0.04 1.90 1.87 1cyqA1 ARG 104 HB3 -0.04 0.06 0.01 -0.04 1.80 1.78 1cyqA1 ARG 104 HG2 0.21 0.10 -0.03 -0.04 1.67 1.91 1cyqA1 ARG 104 HG3 0.34 -0.11 -0.02 -0.04 1.67 1.84 1cyqA1 ARG 104 HD2 0.19 -0.00 -0.03 -0.04 3.22 3.33 1cyqA1 ARG 104 HD3 0.11 -0.07 -0.03 -0.04 3.22 3.19 1cyqA1 CYS 105 H 0.13 0.20 -0.44 -0.55 8.50 7.83 1cyqA1 CYS 105 HA 0.17 0.16 0.21 -0.75 4.58 4.38 1cyqA1 CYS 105 HB2 0.16 -0.06 -0.04 -0.04 2.97 2.99 1cyqA1 CYS 105 HB3 0.14 0.20 0.06 -0.04 2.97 3.33 1cyqA1 HIS 106 H 0.26 0.56 0.31 -0.55 8.41 8.99 1cyqA1 HIS 106 HA 0.33 0.16 0.72 -0.75 4.63 5.09 1cyqA1 HIS 106 HB2 -0.04 0.10 0.08 -0.04 3.26 3.36 1cyqA1 HIS 106 HB3 -0.23 -0.06 0.15 -0.04 3.20 3.02 1cyqA1 HIS 106 HD2 0.32 0.14 -0.17 -0.04 6.97 7.22 1cyqA1 HIS 106 HE1 -0.96 -0.03 -0.11 -0.04 7.75 6.61 1cyqA1 ASN 107 H 0.12 -0.01 0.03 -0.55 8.53 8.13 1cyqA1 ASN 107 HA -0.24 0.18 0.52 -0.75 4.76 4.46 1cyqA1 ASN 107 HB2 0.08 -0.10 0.23 -0.04 2.88 3.05 1cyqA1 ASN 107 HB3 -0.27 -0.04 0.16 -0.04 2.79 2.60 1cyqA1 ASN 107 HD21 -0.16 -0.02 0.02 -0.04 7.03 6.83 1cyqA1 ASN 107 HD22 -0.31 0.39 0.17 -0.04 7.74 7.95 1cyqA1 PRO 108 HA 0.12 0.10 0.39 -0.51 4.44 4.53 1cyqA1 PRO 108 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1cyqA1 PRO 108 HB3 0.13 0.05 0.12 -0.04 2.02 2.27 1cyqA1 PRO 108 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.00 1cyqA1 PRO 108 HG3 0.10 0.05 0.09 -0.04 2.03 2.24 1cyqA1 PRO 108 HD2 -0.24 0.04 0.28 -0.04 3.68 3.72 1cyqA1 PRO 108 HD3 -0.00 0.36 0.32 -0.04 3.65 4.29 1cyqA1 LEU 109 H -0.05 0.10 -0.32 -0.55 8.37 7.55 1cyqA1 LEU 109 HA 0.07 0.15 0.54 -0.75 4.35 4.35 1cyqA1 LEU 109 HB2 -0.02 -0.00 0.00 -0.04 1.64 1.58 1cyqA1 LEU 109 HB3 0.09 0.03 0.12 -0.04 1.64 1.84 1cyqA1 LEU 109 HG -0.06 -0.03 0.01 -0.04 1.64 1.52 1cyqA1 LEU 109 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1cyqA1 LEU 109 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 1cyqA1 HIS 110 H 0.14 0.46 -0.55 -0.55 8.41 7.92 1cyqA1 HIS 110 HA 0.04 0.20 0.83 -0.75 4.63 4.95 1cyqA1 HIS 110 HB2 0.08 0.22 0.03 -0.04 3.26 3.56 1cyqA1 HIS 110 HB3 0.04 -0.22 0.11 -0.04 3.20 3.09 1cyqA1 HIS 110 HD2 0.06 0.22 -0.50 -0.04 6.97 6.71 1cyqA1 HIS 110 HE1 0.10 -0.11 -0.47 -0.04 7.75 7.23 1cyqA1 LEU 111 H 0.18 0.40 -0.17 -0.55 8.37 8.23 1cyqA1 LEU 111 HA 0.12 0.21 1.07 -0.75 4.35 5.00 1cyqA1 LEU 111 HB2 0.29 0.04 0.02 -0.04 1.64 1.96 1cyqA1 LEU 111 HB3 0.39 -0.01 -0.02 -0.04 1.64 1.96 1cyqA1 LEU 111 HG 0.19 -0.02 -0.42 -0.04 1.64 1.35 1cyqA1 LEU 111 HD13 0.30 0.03 -0.15 -0.04 0.93 1.06 1cyqA1 LEU 111 HD23 0.05 0.00 -0.22 -0.04 0.89 0.68 1cyqA1 CYS 112 H 0.09 0.41 0.36 -0.55 8.50 8.81 1cyqA1 CYS 112 HA 0.07 0.19 0.65 -0.75 4.58 4.74 1cyqA1 CYS 112 HB2 -0.01 -0.06 0.08 -0.04 2.97 2.94 1cyqA1 CYS 112 HB3 0.04 0.11 -0.12 -0.04 2.97 2.95 1cyqA1 TRP 113 H -0.18 0.21 0.09 -0.55 7.97 7.54 1cyqA1 TRP 113 HA -0.49 0.29 0.83 -0.75 4.62 4.49 1cyqA1 TRP 113 HB2 -1.87 -0.01 -0.08 -0.04 3.23 1.24 1cyqA1 TRP 113 HB3 -0.47 -0.01 0.16 -0.04 3.23 2.86 1cyqA1 TRP 113 HD1 -0.11 -0.03 -0.05 -0.04 7.22 6.99 1cyqA1 TRP 113 HE1 -0.01 0.32 -0.03 -0.04 10.20 10.45 1cyqA1 TRP 113 HE3 -0.32 0.07 -0.36 -0.04 7.59 6.94 1cyqA1 TRP 113 HZ2 0.05 -0.01 -0.06 -0.04 7.44 7.38 1cyqA1 TRP 113 HZ3 0.11 -0.16 -0.16 -0.04 7.13 6.88 1cyqA1 TRP 113 HH2 0.09 -0.06 -0.06 -0.04 7.19 7.12 1cyqA1 GLU 114 H -0.31 0.67 0.28 -0.55 8.60 8.70 1cyqA1 GLU 114 HA -0.23 0.14 0.65 -0.75 4.29 4.09 1cyqA1 GLU 114 HB2 -0.09 -0.15 0.08 -0.04 2.09 1.89 1cyqA1 GLU 114 HB3 -0.08 0.10 -0.25 -0.04 1.99 1.72 1cyqA1 GLU 114 HG2 -0.11 0.03 -0.21 -0.04 2.34 2.00 1cyqA1 GLU 114 HG3 -0.10 0.07 -0.29 -0.04 2.34 1.99 1cyqA1 SER 115 H -0.13 0.10 0.10 -0.55 8.46 7.99 1cyqA1 SER 115 HA -0.19 0.44 0.44 -0.75 4.49 4.43 1cyqA1 SER 115 HB2 -0.08 0.02 0.12 -0.04 3.95 3.97 1cyqA1 SER 115 HB3 -0.09 0.12 0.08 -0.04 3.93 4.00 1cyqA1 LEU 116 H -0.09 0.25 0.18 -0.55 8.37 8.17 1cyqA1 LEU 116 HA -0.05 0.14 0.43 -0.75 4.35 4.12 1cyqA1 LEU 116 HB2 -0.05 0.08 0.13 -0.04 1.64 1.77 1cyqA1 LEU 116 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 1cyqA1 LEU 116 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1cyqA1 LEU 116 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1cyqA1 LEU 116 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1cyqA1 ASP 117 H -0.02 0.08 -0.15 -0.55 8.40 7.77 1cyqA1 ASP 117 HA 0.04 0.12 0.40 -0.75 4.63 4.43 1cyqA1 ASP 117 HB2 -0.01 -0.05 0.07 -0.04 2.71 2.68 1cyqA1 ASP 117 HB3 0.02 0.07 -0.09 -0.04 2.70 2.65 1cyqA1 ASP 118 H -0.01 0.02 -0.29 -0.55 8.40 7.58 1cyqA1 ASP 118 HA 0.08 0.07 0.36 -0.75 4.63 4.39 1cyqA1 ASP 118 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.68 1cyqA1 ASP 118 HB3 0.01 0.06 -0.09 -0.04 2.70 2.64 1cyqA1 ASN 119 H -0.02 0.53 -0.30 -0.55 8.53 8.19 1cyqA1 ASN 119 HA -0.05 0.01 0.28 -0.75 4.76 4.25 1cyqA1 ASN 119 HB2 -0.06 0.09 -0.10 -0.04 2.88 2.76 1cyqA1 ASN 119 HB3 -0.02 0.05 0.15 -0.04 2.79 2.93 1cyqA1 ASN 119 HD21 -0.02 0.13 -0.08 -0.04 7.03 7.02 1cyqA1 ASN 119 HD22 -0.05 -0.03 -0.32 -0.04 7.74 7.30 1cyqA1 LYS 120 H 0.06 0.67 -0.05 -0.55 8.42 8.55 1cyqA1 LYS 120 HA 0.10 0.02 0.33 -0.75 4.32 4.02 1cyqA1 LYS 120 HB2 0.16 0.04 0.14 -0.04 1.87 2.17 1cyqA1 LYS 120 HB3 0.35 -0.03 -0.03 -0.04 1.79 2.04 1cyqA1 LYS 120 HG2 0.12 -0.02 0.03 -0.04 1.46 1.54 1cyqA1 LYS 120 HG3 0.07 0.07 0.08 -0.04 1.46 1.65 1cyqA1 LYS 120 HD2 0.07 -0.05 -0.10 -0.04 1.69 1.57 1cyqA1 LYS 120 HD3 0.13 -0.00 -0.02 -0.04 1.68 1.74 1cyqA1 LYS 120 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 1cyqA1 LYS 120 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1cyqA1 GLY 121 H 0.19 0.50 -0.21 -0.55 8.43 8.36 1cyqA1 GLY 121 HA2 0.54 -0.01 0.32 -0.51 4.01 4.35 1cyqA1 GLY 121 HA3 0.27 0.05 0.28 -0.51 4.01 4.11 1cyqA1 ARG 122 H 0.10 0.46 -0.45 -0.55 8.46 8.02 1cyqA1 ARG 122 HA 0.14 -0.05 0.43 -0.75 4.34 4.11 1cyqA1 ARG 122 HB2 -0.01 0.19 0.05 -0.04 1.90 2.08 1cyqA1 ARG 122 HB3 0.02 -0.01 0.07 -0.04 1.80 1.83 1cyqA1 ARG 122 HG2 -0.63 -0.12 0.01 -0.04 1.67 0.89 1cyqA1 ARG 122 HG3 -0.22 0.20 0.03 -0.04 1.67 1.64 1cyqA1 ARG 122 HD2 -0.18 0.02 -0.11 -0.04 3.22 2.92 1cyqA1 ARG 122 HD3 -0.22 -0.04 -0.05 -0.04 3.22 2.87 1cyqA1 ASN 123 H -0.00 0.62 -0.30 -0.55 8.53 8.30 1cyqA1 ASN 123 HA -0.40 0.05 0.44 -0.75 4.76 4.10 1cyqA1 ASN 123 HB2 -1.63 0.11 0.07 -0.04 2.88 1.39 1cyqA1 ASN 123 HB3 -1.35 -0.08 0.02 -0.04 2.79 1.34 1cyqA1 ASN 123 HD21 -0.15 -0.05 0.03 -0.04 7.03 6.82 1cyqA1 ASN 123 HD22 -0.55 -0.03 0.02 -0.04 7.74 7.14 1cyqA1 TRP 124 H 0.29 0.45 -0.34 -0.55 7.97 7.82 1cyqA1 TRP 124 HA 0.09 0.16 0.72 -0.75 4.62 4.84 1cyqA1 TRP 124 HB2 0.07 0.05 0.01 -0.04 3.23 3.33 1cyqA1 TRP 124 HB3 0.07 -0.02 0.06 -0.04 3.23 3.31 1cyqA1 TRP 124 HD1 -0.00 0.16 -0.18 -0.04 7.22 7.15 1cyqA1 TRP 124 HE1 -0.01 0.00 -0.08 -0.04 10.20 10.08 1cyqA1 TRP 124 HE3 0.05 0.09 -0.01 -0.04 7.59 7.68 1cyqA1 TRP 124 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1cyqA1 TRP 124 HZ3 0.03 -0.05 -0.32 -0.04 7.13 6.75 1cyqA1 TRP 124 HH2 0.01 -0.04 -0.06 -0.04 7.19 7.06 1cyqA1 CYS 125 H 0.17 0.29 -0.16 -0.55 8.50 8.26 1cyqA1 CYS 125 HA 0.19 0.12 0.46 -0.75 4.58 4.59 1cyqA1 CYS 125 HB2 0.29 0.02 0.15 -0.04 2.97 3.39 1cyqA1 CYS 125 HB3 0.11 0.12 0.18 -0.04 2.97 3.34 1cyqA1 PRO 126 HA -1.02 0.11 0.49 -0.51 4.44 3.51 1cyqA1 PRO 126 HB2 -0.23 0.08 -0.09 -0.04 2.28 1.99 1cyqA1 PRO 126 HB3 -0.35 0.02 0.11 -0.04 2.02 1.75 1cyqA1 PRO 126 HG2 -0.04 -0.08 -0.41 -0.04 2.03 1.46 1cyqA1 PRO 126 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 1cyqA1 PRO 126 HD2 0.05 -0.03 0.14 -0.04 3.68 3.80 1cyqA1 PRO 126 HD3 0.12 0.22 0.18 -0.04 3.65 4.13 1cyqA1 GLY 127 H -0.04 -0.02 -0.41 -0.55 8.43 7.41 1cyqA1 GLY 127 HA2 -0.03 0.22 -0.07 -0.51 4.01 3.62 1cyqA1 GLY 127 HA3 -0.08 0.31 0.50 -0.51 4.01 4.23 1cyqA1 PRO 128 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 1cyqA1 PRO 128 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 1cyqA1 PRO 128 HB3 0.01 0.19 0.07 -0.04 2.02 2.26 1cyqA1 PRO 128 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 1cyqA1 PRO 128 HG3 -0.00 0.18 -0.25 -0.04 2.03 1.92 1cyqA1 PRO 128 HD2 -0.02 0.11 -0.08 -0.04 3.68 3.65 1cyqA1 PRO 128 HD3 -0.00 0.07 -0.33 -0.04 3.65 3.35 1cyqA1 ASN 129 H -0.03 0.65 -0.33 -0.55 8.53 8.28 1cyqA1 ASN 129 HA -0.01 0.18 0.81 -0.75 4.76 4.98 1cyqA1 ASN 129 HB2 -0.02 0.07 -0.31 -0.04 2.88 2.58 1cyqA1 ASN 129 HB3 -0.01 0.04 -0.10 -0.04 2.79 2.67 1cyqA1 ASN 129 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.85 1cyqA1 ASN 129 HD22 -0.00 0.01 -0.18 -0.04 7.74 7.52 1cyqA1 GLY 130 H -0.05 0.39 -0.36 -0.55 8.43 7.87 1cyqA1 GLY 130 HA2 -0.04 0.18 0.80 -0.51 4.01 4.43 1cyqA1 GLY 130 HA3 -0.11 0.02 0.23 -0.51 4.01 3.64 1cyqA1 GLY 131 H -0.02 0.15 -0.13 -0.55 8.43 7.88 1cyqA1 GLY 131 HA2 -0.01 0.04 0.19 -0.51 4.01 3.72 1cyqA1 GLY 131 HA3 -0.01 0.20 0.88 -0.51 4.01 4.56 1cyqA1 CYS 132 H -0.01 0.39 0.04 -0.55 8.50 8.38 1cyqA1 CYS 132 HA 0.03 -0.04 0.38 -0.75 4.58 4.19 1cyqA1 CYS 132 HB2 0.06 -0.13 -0.19 -0.04 2.97 2.67 1cyqA1 CYS 132 HB3 0.03 0.10 -0.11 -0.04 2.97 2.95 1cyqA1 VAL 133 H -0.09 0.07 0.16 -0.55 8.24 7.83 1cyqA1 VAL 133 HA -0.02 0.31 0.93 -0.75 4.13 4.59 1cyqA1 VAL 133 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 1cyqA1 VAL 133 HG13 -0.02 0.07 -0.08 -0.04 0.97 0.90 1cyqA1 VAL 133 HG23 -0.13 -0.02 -0.04 -0.04 0.95 0.72 1cyqA1 HIS 134 H 0.01 -0.02 -0.13 -0.55 8.41 7.73 1cyqA1 HIS 134 HA 0.01 0.01 0.40 -0.75 4.63 4.30 1cyqA1 HIS 134 HB2 0.02 -0.09 -0.04 -0.04 3.26 3.11 1cyqA1 HIS 134 HB3 0.01 0.17 -0.16 -0.04 3.20 3.18 1cyqA1 HIS 134 HD2 0.02 -0.04 -0.03 -0.04 6.97 6.88 1cyqA1 HIS 134 HE1 0.08 0.03 -0.08 -0.04 7.75 7.73 1cyqA1 ALA 135 H 0.07 0.08 0.12 -0.55 8.40 8.12 1cyqA1 ALA 135 HA 0.04 0.10 0.30 -0.75 4.34 4.03 1cyqA1 ALA 135 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1cyqA1 VAL 136 H 0.08 0.04 -0.25 -0.55 8.24 7.55 1cyqA1 VAL 136 HA 0.04 0.13 0.66 -0.75 4.13 4.20 1cyqA1 VAL 136 HB 0.02 -0.09 0.07 -0.04 2.12 2.09 1cyqA1 VAL 136 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 1cyqA1 VAL 136 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1cyqA1 VAL 137 H 0.04 0.17 -0.09 -0.55 8.24 7.82 1cyqA1 VAL 137 HA 0.09 -0.03 0.23 -0.75 4.13 3.66 1cyqA1 VAL 137 HB 0.04 0.05 0.04 -0.04 2.12 2.21 1cyqA1 VAL 137 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1cyqA1 VAL 137 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 1cyqA1 CYS 138 H 0.06 -0.03 0.09 -0.55 8.50 8.08 1cyqA1 CYS 138 HA -0.04 0.08 0.47 -0.75 4.58 4.34 1cyqA1 CYS 138 HB2 0.04 -0.13 0.05 -0.04 2.97 2.88 1cyqA1 CYS 138 HB3 0.01 0.17 0.11 -0.04 2.97 3.22 1cyqA1 LEU 139 H -0.04 0.16 0.18 -0.55 8.37 8.13 1cyqA1 LEU 139 HA -0.01 0.13 0.62 -0.75 4.35 4.34 1cyqA1 LEU 139 HB2 -0.10 0.06 -0.04 -0.04 1.64 1.51 1cyqA1 LEU 139 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1cyqA1 LEU 139 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1cyqA1 LEU 139 HD13 -0.14 0.02 -0.01 -0.04 0.93 0.76 1cyqA1 LEU 139 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1cyqA1 ARG 140 H -0.00 0.13 0.04 -0.55 8.46 8.07 1cyqA1 ARG 140 HA -0.02 0.09 0.60 -0.75 4.34 4.25 1cyqA1 ARG 140 HB2 -0.02 0.18 0.10 -0.04 1.90 2.12 1cyqA1 ARG 140 HB3 -0.03 -0.02 -0.26 -0.04 1.80 1.45 1cyqA1 ARG 140 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.49 1cyqA1 ARG 140 HG3 0.09 0.02 -0.26 -0.04 1.67 1.48 1cyqA1 ARG 140 HD2 -0.01 -0.11 -0.09 -0.04 3.22 2.97 1cyqA1 ARG 140 HD3 0.09 0.02 -0.15 -0.04 3.22 3.14 1cyqA1 GLN 141 H -0.04 0.67 0.16 -0.55 8.47 8.72 1cyqA1 GLN 141 HA -0.08 -0.05 0.14 -0.75 4.36 3.62 1cyqA1 GLN 141 HB2 -0.11 -0.08 -0.34 -0.04 2.15 1.58 1cyqA1 GLN 141 HB3 -0.06 -0.02 -0.11 -0.04 2.02 1.80 1cyqA1 GLN 141 HG2 -0.03 0.25 -0.24 -0.04 2.40 2.34 1cyqA1 GLN 141 HG3 -0.33 0.01 -0.05 -0.04 2.39 1.97 1cyqA1 GLN 141 HE21 -0.09 -0.16 0.02 -0.04 6.97 6.70 1cyqA1 GLN 141 HE22 -0.42 0.34 0.11 -0.04 7.69 7.68 1cyqA1 GLY 142 H -0.05 0.54 0.13 -0.55 8.43 8.50 1cyqA1 GLY 142 HA2 -0.43 0.08 0.43 -0.51 4.01 3.57 1cyqA1 GLY 142 HA3 -0.17 -0.02 0.12 -0.51 4.01 3.43 1cyqA1 PRO 143 HA -0.15 0.08 0.41 -0.51 4.44 4.27 1cyqA1 PRO 143 HB2 -0.24 -0.03 0.03 -0.04 2.28 2.00 1cyqA1 PRO 143 HB3 -0.16 0.00 0.14 -0.04 2.02 1.96 1cyqA1 PRO 143 HG2 -0.37 -0.02 0.12 -0.04 2.03 1.72 1cyqA1 PRO 143 HG3 -0.33 0.09 0.11 -0.04 2.03 1.86 1cyqA1 PRO 143 HD2 -0.83 0.01 0.27 -0.04 3.68 3.09 1cyqA1 PRO 143 HD3 -1.36 0.17 0.22 -0.04 3.65 2.65 1cyqA1 LEU 144 H -0.39 0.45 -0.22 -0.55 8.37 7.65 1cyqA1 LEU 144 HA -0.11 0.14 0.75 -0.75 4.35 4.37 1cyqA1 LEU 144 HB2 -1.02 0.11 -0.05 -0.04 1.64 0.64 1cyqA1 LEU 144 HB3 -0.38 -0.07 -0.01 -0.04 1.64 1.14 1cyqA1 LEU 144 HG -0.03 -0.05 -0.02 -0.04 1.64 1.50 1cyqA1 LEU 144 HD13 -0.16 0.01 -0.18 -0.04 0.93 0.56 1cyqA1 LEU 144 HD23 -0.51 -0.02 -0.04 -0.04 0.89 0.27 1cyqA1 TYR 145 H 0.04 0.41 -0.23 -0.55 8.29 7.95 1cyqA1 TYR 145 HA 0.16 0.01 0.43 -0.75 4.56 4.40 1cyqA1 TYR 145 HB2 0.04 0.03 -0.29 -0.04 3.06 2.80 1cyqA1 TYR 145 HB3 -0.02 0.16 -0.01 -0.04 2.98 3.07 1cyqA1 TYR 145 HD2 0.05 0.12 -0.16 -0.04 7.15 7.12 1cyqA1 TYR 145 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.79 1cyqA1 GLY 146 H -0.76 0.16 0.19 -0.55 8.43 7.48 1cyqA1 GLY 146 HA2 -0.58 -0.02 0.29 -0.51 4.01 3.19 1cyqA1 GLY 146 HA3 -0.20 0.22 0.83 -0.51 4.01 4.35 1cyqA1 PRO 147 HA -0.08 0.05 0.49 -0.51 4.44 4.38 1cyqA1 PRO 147 HB2 -0.03 0.14 0.03 -0.04 2.28 2.38 1cyqA1 PRO 147 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.04 1cyqA1 PRO 147 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1cyqA1 PRO 147 HG3 -0.05 -0.00 0.09 -0.04 2.03 2.03 1cyqA1 PRO 147 HD2 -0.06 0.15 0.20 -0.04 3.68 3.93 1cyqA1 PRO 147 HD3 -0.11 0.09 0.24 -0.04 3.65 3.83 1cyqA1 GLY 148 H -0.04 0.07 -0.31 -0.55 8.43 7.60 1cyqA1 GLY 148 HA2 0.01 0.07 0.21 -0.51 4.01 3.80 1cyqA1 GLY 148 HA3 -0.01 0.09 0.56 -0.51 4.01 4.15 1cyqA1 ALA 149 H 0.01 0.12 -0.01 -0.55 8.40 7.97 1cyqA1 ALA 149 HA -0.00 0.21 0.66 -0.75 4.34 4.45 1cyqA1 ALA 149 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 1cyqA1 THR 150 H -0.01 0.20 -0.09 -0.55 8.28 7.83 1cyqA1 THR 150 HA -0.01 -0.01 0.46 -0.75 4.39 4.08 1cyqA1 THR 150 HB -0.01 0.03 -0.00 -0.04 4.32 4.29 1cyqA1 THR 150 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.01 1cyqA1 VAL 151 H -0.01 0.08 0.21 -0.55 8.24 7.97 1cyqA1 VAL 151 HA -0.00 0.15 0.57 -0.75 4.13 4.10 1cyqA1 VAL 151 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 1cyqA1 VAL 151 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 1cyqA1 VAL 151 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 1cyqA1 ALA 152 H -0.01 0.15 0.08 -0.55 8.40 8.07 1cyqA1 ALA 152 HA -0.01 0.15 0.72 -0.75 4.34 4.45 1cyqA1 ALA 152 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1cyqA1 GLY 153 H -0.01 0.13 0.04 -0.55 8.43 8.04 1cyqA1 GLY 153 HA2 -0.02 0.15 0.69 -0.51 4.01 4.32 1cyqA1 GLY 153 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 1cyqA1 PRO 154 HA -0.04 0.02 0.44 -0.51 4.44 4.35 1cyqA1 PRO 154 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1cyqA1 PRO 154 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1cyqA1 PRO 154 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1cyqA1 PRO 154 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 1cyqA1 PRO 154 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 1cyqA1 PRO 154 HD3 -0.02 0.13 0.21 -0.04 3.65 3.92 1cyqA1 GLN 155 H -0.04 0.22 0.22 -0.55 8.47 8.33 1cyqA1 GLN 155 HA 0.00 0.09 0.57 -0.75 4.36 4.27 1cyqA1 GLN 155 HB2 0.00 -0.01 0.00 -0.04 2.15 2.11 1cyqA1 GLN 155 HB3 -0.00 0.13 -0.23 -0.04 2.02 1.87 1cyqA1 GLN 155 HG2 -0.02 0.12 -0.03 -0.04 2.40 2.43 1cyqA1 GLN 155 HG3 -0.01 -0.08 -0.16 -0.04 2.39 2.10 1cyqA1 GLN 155 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1cyqA1 GLN 155 HE22 -0.01 0.28 -0.11 -0.04 7.69 7.82 1cyqA1 GLN 156 H 0.03 0.35 0.17 -0.55 8.47 8.47 1cyqA1 GLN 156 HA 0.06 0.11 0.70 -0.75 4.36 4.48 1cyqA1 GLN 156 HB2 0.24 -0.17 0.03 -0.04 2.15 2.21 1cyqA1 GLN 156 HB3 0.12 0.05 -0.18 -0.04 2.02 1.97 1cyqA1 GLN 156 HG2 0.08 -0.01 -0.05 -0.04 2.40 2.37 1cyqA1 GLN 156 HG3 0.08 0.23 -0.27 -0.04 2.39 2.39 1cyqA1 GLN 156 HE21 0.11 0.38 -0.02 -0.04 6.97 7.40 1cyqA1 GLN 156 HE22 0.08 -0.01 -0.07 -0.04 7.69 7.64 1cyqA1 ARG 157 H 0.09 0.06 0.15 -0.55 8.46 8.21 1cyqA1 ARG 157 HA 0.03 0.20 0.76 -0.75 4.34 4.57 1cyqA1 ARG 157 HB2 0.07 -0.07 0.12 -0.04 1.90 1.98 1cyqA1 ARG 157 HB3 0.04 0.04 0.06 -0.04 1.80 1.89 1cyqA1 ARG 157 HG2 0.03 0.04 -0.08 -0.04 1.67 1.61 1cyqA1 ARG 157 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 1cyqA1 ARG 157 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1cyqA1 ARG 157 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1cyqA1 GLY 158 H 0.11 -0.09 0.02 -0.55 8.43 7.92 1cyqA1 GLY 158 HA2 -0.03 0.27 0.71 -0.51 4.01 4.45 1cyqA1 GLY 158 HA3 -0.04 -0.08 0.39 -0.51 4.01 3.76 1cyqA1 SER 159 H -0.30 0.12 0.09 -0.55 8.46 7.82 1cyqA1 SER 159 HA -0.03 0.23 0.68 -0.75 4.49 4.62 1cyqA1 SER 159 HB2 -0.07 0.05 0.16 -0.04 3.95 4.06 1cyqA1 SER 159 HB3 -0.06 0.08 -0.10 -0.04 3.93 3.80 1cyqA1 HIS 160 H -0.13 0.02 0.03 -0.55 8.41 7.78 1cyqA1 HIS 160 HA -0.24 0.15 0.54 -0.75 4.63 4.32 1cyqA1 HIS 160 HB2 -0.85 -0.03 0.05 -0.04 3.26 2.39 1cyqA1 HIS 160 HB3 -0.78 0.06 0.06 -0.04 3.20 2.50 1cyqA1 HIS 160 HD2 -0.03 -0.06 0.06 -0.04 6.97 6.90 1cyqA1 HIS 160 HE1 -0.06 0.04 0.01 -0.04 7.75 7.68 1cyqA1 PHE 161 H 0.06 0.01 -0.23 -0.55 8.34 7.62 1cyqA1 PHE 161 HA 0.04 0.29 1.08 -0.75 4.62 5.27 1cyqA1 PHE 161 HB2 0.03 -0.03 -0.13 -0.04 3.15 2.98 1cyqA1 PHE 161 HB3 0.02 0.08 -0.05 -0.04 3.06 3.06 1cyqA1 PHE 161 HD2 0.04 0.00 -0.05 -0.04 7.28 7.23 1cyqA1 PHE 161 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.33 1cyqA1 PHE 161 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1cyqA1 VAL 162 H 0.19 0.33 0.18 -0.55 8.24 8.40 1cyqA1 VAL 162 HA 0.07 0.09 0.64 -0.75 4.13 4.18 1cyqA1 VAL 162 HB 0.04 -0.02 -0.13 -0.04 2.12 1.98 1cyqA1 VAL 162 HG13 0.04 0.05 -0.13 -0.04 0.97 0.89 1cyqA1 VAL 162 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1cyqA1 VAL 163 H 0.04 0.12 0.01 -0.55 8.24 7.85 1cyqA1 VAL 163 HA 0.03 0.14 0.29 -0.75 4.13 3.83 1cyqA1 VAL 163 HB 0.00 0.04 0.05 -0.04 2.12 2.18 1cyqA1 VAL 163 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 1cyqA1 VAL 163 HG23 0.01 0.01 0.03 -0.04 0.95 0.96