============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 3 0.840 29.020 4.917 10.841 -99.200 -91.000 TYR 8 0.840 18.889 -4.096 16.270 -99.200 -91.000 TYR 20 0.840 24.073 14.797 9.928 -99.200 -91.000 TYR 24 0.840 19.237 18.958 9.935 -99.200 -91.000 TRP 30 1.040 14.611 20.720 17.884 -99.200 -91.000 TRP6 30 1.020 13.794 18.590 18.505 -99.200 -91.000 TRP 53 1.040 13.389 -1.188 6.683 -99.200 -91.000 TRP6 53 1.020 11.299 -0.468 5.865 -99.200 -91.000 PHE 65 1.000 13.032 3.555 7.484 -99.200 -91.000 TRP 70 1.040 8.279 8.835 12.067 -99.200 -91.000 TRP6 70 1.020 10.607 9.290 11.925 -99.200 -91.000 TYR 76 0.840 10.356 9.142 7.074 -99.200 -91.000 TRP 79 1.040 6.004 14.784 5.889 -99.200 -91.000 TRP6 79 1.020 8.357 15.008 6.043 -99.200 -91.000 TYR 87 0.840 12.370 4.629 2.236 -99.200 -91.000 TRP 99 1.040 5.226 18.605 8.232 -99.200 -91.000 TRP6 99 1.020 3.537 17.232 9.166 -99.200 -91.000 TRP 107 1.040 4.240 16.591 22.864 -99.200 -91.000 TRP6 107 1.020 6.460 15.944 23.453 -99.200 -91.000 PHE 115 1.000 7.799 17.199 19.129 -99.200 -91.000 TYR 118 0.840 11.512 17.113 24.315 -99.200 -91.000 PHE 132 1.000 10.904 12.064 21.759 -99.200 -91.000 TYR 136 0.840 7.757 11.516 18.388 -99.200 -91.000 TYR 153 0.840 27.808 7.490 26.956 -99.200 -91.000 TRP 154 1.040 23.493 9.162 23.313 -99.200 -91.000 TRP6 154 1.020 25.416 8.458 22.145 -99.200 -91.000 TYR 155 0.840 23.776 18.156 28.929 -99.200 -91.000 PHE 165 1.000 44.520 42.524 22.742 -99.200 -91.000 PHE 180 1.000 44.289 63.338 16.039 -99.200 -91.000 HIS 182 0.900 40.675 55.950 20.013 -99.200 -91.000 PHE 190 1.000 44.841 47.466 21.655 -99.200 -91.000 TYR 197 0.840 53.657 42.090 16.425 -99.200 -91.000 TYR 199 0.840 45.035 42.740 13.811 -99.200 -91.000 TYR 200 0.840 48.223 35.538 14.761 -99.200 -91.000 TRP 209 1.040 29.971 47.180 5.927 -99.200 -91.000 TRP6 209 1.020 27.861 46.710 4.984 -99.200 -91.000 TYR 216 0.840 34.512 49.875 8.249 -99.200 -91.000 TRP 219 1.040 36.863 40.471 11.143 -99.200 -91.000 TRP6 219 1.020 37.281 38.552 9.849 -99.200 -91.000 TYR 234 0.840 25.699 34.750 19.067 -99.200 -91.000 TRP 237 1.040 36.489 41.628 15.840 -99.200 -91.000 TRP6 237 1.020 35.603 39.527 16.497 -99.200 -91.000 HIS 241 0.900 43.583 53.317 11.266 -99.200 -91.000 PHE 247 1.000 41.292 37.175 5.935 -99.200 -91.000 HIS 261 0.900 49.948 41.083 8.872 -99.200 -91.000 HIS 268 0.900 46.806 53.589 14.587 -99.200 -91.000 TRP 269 1.040 43.691 45.996 15.734 -99.200 -91.000 TRP6 269 1.020 44.018 44.630 17.627 -99.200 -91.000 HIS 270 0.900 39.473 52.665 15.912 -99.200 -91.000 PHE 271 1.000 39.816 44.469 18.900 -99.200 -91.000 TYR 279 0.840 29.199 46.866 10.724 -99.200 -91.000 TRP 282 1.040 31.825 52.377 11.415 -99.200 -91.000 TRP6 282 1.020 33.892 52.750 12.491 -99.200 -91.000 HIS 296 0.900 34.789 49.679 29.569 -99.200 -91.000 TYR 298 0.840 38.968 47.785 30.276 -99.200 -91.000 PHE 301 1.000 38.115 40.734 22.201 -99.200 -91.000 TYR 314 0.840 42.209 51.198 29.312 -99.200 -91.000 TRP 316 1.040 44.832 45.689 29.593 -99.200 -91.000 TRP6 316 1.020 43.562 45.391 27.624 -99.200 -91.000 TRP 321 1.040 35.580 28.742 29.002 -99.200 -91.000 TRP6 321 1.020 33.773 28.203 30.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3csqA1 MET 1 HA -0.12 -0.08 0.23 -0.75 4.52 3.79 3csqA1 MET 1 HB2 -0.07 -0.00 0.03 -0.04 2.15 2.07 3csqA1 MET 1 HB3 -0.01 -0.00 0.06 -0.04 2.03 2.04 3csqA1 MET 1 HG2 -0.17 -0.04 -0.55 -0.04 2.63 1.83 3csqA1 MET 1 HG3 -0.33 0.01 -0.18 -0.04 2.56 2.02 3csqA1 MET 1 HE3 0.06 0.01 -0.01 -0.04 2.10 2.11 3csqA1 VAL 2 H -0.23 0.20 0.14 -0.55 8.24 7.81 3csqA1 VAL 2 HA -0.18 0.17 0.58 -0.75 4.13 3.95 3csqA1 VAL 2 HB -0.25 0.02 0.06 -0.04 2.12 1.90 3csqA1 VAL 2 HG13 -0.80 0.01 -0.15 -0.04 0.97 -0.01 3csqA1 VAL 2 HG23 -0.23 -0.05 -0.08 -0.04 0.95 0.55 3csqA1 TYR 3 H 0.07 0.20 0.12 -0.55 8.29 8.13 3csqA1 TYR 3 HA -0.04 0.11 0.77 -0.75 4.56 4.65 3csqA1 TYR 3 HB2 -0.04 0.06 0.16 -0.04 3.06 3.20 3csqA1 TYR 3 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.91 3csqA1 TYR 3 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 3csqA1 TYR 3 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 3csqA1 VAL 4 H 0.00 0.29 0.08 -0.55 8.24 8.07 3csqA1 VAL 4 HA -0.02 0.03 0.77 -0.75 4.13 4.16 3csqA1 VAL 4 HB -0.04 0.06 0.03 -0.04 2.12 2.13 3csqA1 VAL 4 HG13 -0.02 0.00 -0.34 -0.04 0.97 0.57 3csqA1 VAL 4 HG23 -0.09 -0.02 -0.30 -0.04 0.95 0.50 3csqA1 SER 5 H 0.01 0.20 0.10 -0.55 8.46 8.23 3csqA1 SER 5 HA 0.07 0.14 0.59 -0.75 4.49 4.54 3csqA1 SER 5 HB2 0.05 -0.00 -0.02 -0.04 3.95 3.94 3csqA1 SER 5 HB3 0.05 0.14 -0.33 -0.04 3.93 3.75 3csqA1 ASN 6 H 0.10 0.19 0.05 -0.55 8.53 8.32 3csqA1 ASN 6 HA 0.12 0.15 0.71 -0.75 4.76 4.97 3csqA1 ASN 6 HB2 0.33 0.06 0.15 -0.04 2.88 3.37 3csqA1 ASN 6 HB3 0.12 0.01 0.23 -0.04 2.79 3.11 3csqA1 ASN 6 HD21 0.08 0.36 0.10 -0.04 7.03 7.53 3csqA1 ASN 6 HD22 0.06 -0.01 0.15 -0.04 7.74 7.90 3csqA1 LYS 7 H -0.03 0.40 -0.50 -0.55 8.42 7.73 3csqA1 LYS 7 HA -0.17 0.00 0.63 -0.75 4.32 4.03 3csqA1 LYS 7 HB2 -0.01 0.00 -0.24 -0.04 1.87 1.58 3csqA1 LYS 7 HB3 0.00 0.00 -0.19 -0.04 1.79 1.56 3csqA1 LYS 7 HG2 0.02 0.18 -0.16 -0.04 1.46 1.45 3csqA1 LYS 7 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3csqA1 LYS 7 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 3csqA1 LYS 7 HD3 0.03 0.00 -0.13 -0.04 1.68 1.53 3csqA1 LYS 7 HE2 0.04 0.12 -0.03 -0.04 2.99 3.07 3csqA1 LYS 7 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3csqA1 TYR 8 H -0.15 0.14 0.07 -0.55 8.29 7.80 3csqA1 TYR 8 HA 0.01 0.13 0.53 -0.75 4.56 4.48 3csqA1 TYR 8 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 3csqA1 TYR 8 HB3 0.01 0.10 -0.01 -0.04 2.98 3.04 3csqA1 TYR 8 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 3csqA1 TYR 8 HE2 0.03 0.05 -0.08 -0.04 6.85 6.80 3csqA1 LEU 9 H 0.12 0.22 0.21 -0.55 8.37 8.38 3csqA1 LEU 9 HA 0.00 0.02 0.57 -0.75 4.35 4.19 3csqA1 LEU 9 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 3csqA1 LEU 9 HB3 -0.05 -0.13 0.04 -0.04 1.64 1.46 3csqA1 LEU 9 HG 0.02 0.07 0.03 -0.04 1.64 1.72 3csqA1 LEU 9 HD13 0.01 0.06 -0.11 -0.04 0.93 0.85 3csqA1 LEU 9 HD23 0.00 -0.04 -0.16 -0.04 0.89 0.65 3csqA1 THR 10 H -0.05 0.06 0.18 -0.55 8.28 7.92 3csqA1 THR 10 HA 0.01 0.20 0.60 -0.75 4.39 4.45 3csqA1 THR 10 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 3csqA1 THR 10 HG23 -0.01 0.05 0.07 -0.04 1.22 1.28 3csqA1 MET 11 H 0.01 0.20 0.15 -0.55 8.47 8.28 3csqA1 MET 11 HA 0.14 0.13 0.36 -0.75 4.52 4.39 3csqA1 MET 11 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 3csqA1 MET 11 HB3 0.03 0.03 -0.03 -0.04 2.03 2.02 3csqA1 MET 11 HG2 -0.10 0.05 -0.02 -0.04 2.63 2.52 3csqA1 MET 11 HG3 0.12 -0.01 0.02 -0.04 2.56 2.65 3csqA1 MET 11 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.97 3csqA1 SER 12 H 0.01 0.06 -0.15 -0.55 8.46 7.83 3csqA1 SER 12 HA 0.07 0.15 0.49 -0.75 4.49 4.44 3csqA1 SER 12 HB2 -0.05 -0.08 0.04 -0.04 3.95 3.83 3csqA1 SER 12 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.95 3csqA1 GLU 13 H -0.15 0.02 -0.19 -0.55 8.60 7.73 3csqA1 GLU 13 HA -0.63 0.09 0.53 -0.75 4.29 3.53 3csqA1 GLU 13 HB2 -0.27 0.02 0.14 -0.04 2.09 1.94 3csqA1 GLU 13 HB3 -0.82 0.03 0.07 -0.04 1.99 1.23 3csqA1 GLU 13 HG2 -1.18 0.07 0.02 -0.04 2.34 1.21 3csqA1 GLU 13 HG3 -0.36 -0.09 0.05 -0.04 2.34 1.90 3csqA1 MET 14 H -0.00 0.59 -0.11 -0.55 8.47 8.40 3csqA1 MET 14 HA -0.03 0.12 0.38 -0.75 4.52 4.24 3csqA1 MET 14 HB2 0.31 0.02 0.00 -0.04 2.15 2.44 3csqA1 MET 14 HB3 0.06 -0.05 -0.11 -0.04 2.03 1.88 3csqA1 MET 14 HG2 0.04 0.38 -0.05 -0.04 2.63 2.96 3csqA1 MET 14 HG3 0.07 0.13 -0.22 -0.04 2.56 2.50 3csqA1 MET 14 HE3 0.10 -0.01 -0.17 -0.04 2.10 1.98 3csqA1 LYS 15 H 0.20 0.52 -0.27 -0.55 8.42 8.31 3csqA1 LYS 15 HA 0.13 0.00 0.46 -0.75 4.32 4.16 3csqA1 LYS 15 HB2 0.45 0.04 0.12 -0.04 1.87 2.44 3csqA1 LYS 15 HB3 0.19 0.12 0.16 -0.04 1.79 2.21 3csqA1 LYS 15 HG2 0.17 -0.02 -0.18 -0.04 1.46 1.39 3csqA1 LYS 15 HG3 0.38 0.00 0.03 -0.04 1.46 1.83 3csqA1 LYS 15 HD2 0.19 -0.02 -0.00 -0.04 1.69 1.82 3csqA1 LYS 15 HD3 0.14 -0.03 0.00 -0.04 1.68 1.75 3csqA1 LYS 15 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 3csqA1 LYS 15 HE3 0.10 -0.04 -0.00 -0.04 2.99 3.01 3csqA1 VAL 16 H 0.09 0.37 -0.20 -0.55 8.24 7.94 3csqA1 VAL 16 HA 0.11 0.05 0.56 -0.75 4.13 4.09 3csqA1 VAL 16 HB 0.31 0.12 0.22 -0.04 2.12 2.73 3csqA1 VAL 16 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 3csqA1 VAL 16 HG23 0.20 0.01 0.05 -0.04 0.95 1.17 3csqA1 ASN 17 H 0.05 0.46 0.01 -0.55 8.53 8.49 3csqA1 ASN 17 HA 0.00 -0.00 0.55 -0.75 4.76 4.56 3csqA1 ASN 17 HB2 -0.07 0.11 0.27 -0.04 2.88 3.14 3csqA1 ASN 17 HB3 -0.09 -0.04 0.11 -0.04 2.79 2.73 3csqA1 ASN 17 HD21 0.04 0.36 0.34 -0.04 7.03 7.72 3csqA1 ASN 17 HD22 -0.03 0.65 0.38 -0.04 7.74 8.69 3csqA1 ALA 18 H -0.24 0.75 -0.07 -0.55 8.40 8.29 3csqA1 ALA 18 HA -0.33 -0.04 0.42 -0.75 4.34 3.63 3csqA1 ALA 18 HB3 -0.97 0.01 0.06 -0.04 1.41 0.47 3csqA1 GLN 19 H -0.06 0.63 -0.09 -0.55 8.47 8.41 3csqA1 GLN 19 HA -0.00 -0.01 0.57 -0.75 4.36 4.17 3csqA1 GLN 19 HB2 0.05 0.09 0.20 -0.04 2.15 2.45 3csqA1 GLN 19 HB3 0.06 0.13 0.20 -0.04 2.02 2.37 3csqA1 GLN 19 HG2 0.05 0.00 0.05 -0.04 2.40 2.45 3csqA1 GLN 19 HG3 0.03 -0.02 -0.09 -0.04 2.39 2.27 3csqA1 GLN 19 HE21 0.05 -0.20 0.21 -0.04 6.97 6.99 3csqA1 GLN 19 HE22 0.06 0.13 0.13 -0.04 7.69 7.97 3csqA1 TYR 20 H 0.12 0.55 -0.11 -0.55 8.29 8.30 3csqA1 TYR 20 HA 0.01 0.01 0.42 -0.75 4.56 4.24 3csqA1 TYR 20 HB2 -0.01 0.17 0.19 -0.04 3.06 3.37 3csqA1 TYR 20 HB3 -0.05 0.08 0.24 -0.04 2.98 3.21 3csqA1 TYR 20 HD2 -0.04 0.07 -0.13 -0.04 7.15 7.01 3csqA1 TYR 20 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.65 3csqA1 ILE 21 H 0.08 0.64 -0.02 -0.55 8.25 8.41 3csqA1 ILE 21 HA -0.01 -0.05 0.43 -0.75 4.18 3.80 3csqA1 ILE 21 HB -0.11 0.12 0.13 -0.04 1.89 1.99 3csqA1 ILE 21 HG12 -0.07 -0.09 0.02 -0.04 1.49 1.31 3csqA1 ILE 21 HG13 0.03 0.06 0.10 -0.04 1.21 1.37 3csqA1 ILE 21 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 3csqA1 ILE 21 HD13 -0.14 -0.02 -0.09 -0.04 0.88 0.59 3csqA1 LEU 22 H -0.06 0.58 -0.20 -0.55 8.37 8.15 3csqA1 LEU 22 HA -0.03 -0.04 0.45 -0.75 4.35 3.97 3csqA1 LEU 22 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 3csqA1 LEU 22 HB3 -0.01 0.13 0.22 -0.04 1.64 1.94 3csqA1 LEU 22 HG 0.01 -0.00 -0.20 -0.04 1.64 1.41 3csqA1 LEU 22 HD13 0.05 -0.03 0.00 -0.04 0.93 0.92 3csqA1 LEU 22 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 3csqA1 ASN 23 H -0.05 0.66 -0.02 -0.55 8.53 8.57 3csqA1 ASN 23 HA -0.04 -0.02 0.38 -0.75 4.76 4.33 3csqA1 ASN 23 HB2 -0.18 0.12 0.20 -0.04 2.88 2.98 3csqA1 ASN 23 HB3 -0.10 -0.05 0.04 -0.04 2.79 2.64 3csqA1 ASN 23 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.90 3csqA1 ASN 23 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 3csqA1 TYR 24 H -0.09 0.66 -0.05 -0.55 8.29 8.25 3csqA1 TYR 24 HA -0.16 0.02 0.41 -0.75 4.56 4.08 3csqA1 TYR 24 HB2 -0.37 0.07 0.09 -0.04 3.06 2.81 3csqA1 TYR 24 HB3 -0.17 0.03 0.10 -0.04 2.98 2.90 3csqA1 TYR 24 HD2 -0.15 0.02 -0.20 -0.04 7.15 6.79 3csqA1 TYR 24 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.76 3csqA1 LEU 25 H -0.04 0.68 -0.02 -0.55 8.37 8.44 3csqA1 LEU 25 HA -0.14 0.06 0.51 -0.75 4.35 4.02 3csqA1 LEU 25 HB2 -0.31 0.12 0.09 -0.04 1.64 1.49 3csqA1 LEU 25 HB3 -0.92 -0.07 0.03 -0.04 1.64 0.64 3csqA1 LEU 25 HG -0.26 -0.01 0.01 -0.04 1.64 1.34 3csqA1 LEU 25 HD13 -0.88 -0.02 -0.04 -0.04 0.93 -0.05 3csqA1 LEU 25 HD23 -0.88 -0.00 -0.02 -0.04 0.89 -0.06 3csqA1 SER 26 H -0.02 0.67 -0.09 -0.55 8.46 8.47 3csqA1 SER 26 HA 0.09 0.18 0.53 -0.75 4.49 4.54 3csqA1 SER 26 HB2 -0.00 0.13 0.14 -0.04 3.95 4.19 3csqA1 SER 26 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 3csqA1 SER 27 H -0.05 0.45 -0.19 -0.55 8.46 8.13 3csqA1 SER 27 HA -0.01 0.04 0.53 -0.75 4.49 4.30 3csqA1 SER 27 HB2 -0.19 0.11 0.03 -0.04 3.95 3.86 3csqA1 SER 27 HB3 -0.09 -0.07 0.11 -0.04 3.93 3.84 3csqA1 ASN 28 H -0.00 0.21 -0.58 -0.55 8.53 7.61 3csqA1 ASN 28 HA 0.04 0.14 0.85 -0.75 4.76 5.03 3csqA1 ASN 28 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 3csqA1 ASN 28 HB3 0.18 -0.05 0.08 -0.04 2.79 2.96 3csqA1 ASN 28 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 3csqA1 ASN 28 HD22 -0.11 0.05 -0.06 -0.04 7.74 7.58 3csqA1 GLY 29 H 0.11 0.35 -0.38 -0.55 8.43 7.97 3csqA1 GLY 29 HA2 0.10 0.02 0.26 -0.51 4.01 3.88 3csqA1 GLY 29 HA3 0.11 0.04 0.41 -0.51 4.01 4.06 3csqA1 TRP 30 H 0.46 0.37 -0.08 -0.55 7.97 8.17 3csqA1 TRP 30 HA 0.00 0.25 0.71 -0.75 4.62 4.82 3csqA1 TRP 30 HB2 0.04 -0.04 -0.15 -0.04 3.23 3.04 3csqA1 TRP 30 HB3 0.04 -0.05 -0.01 -0.04 3.23 3.16 3csqA1 TRP 30 HD1 0.02 0.11 -0.21 -0.04 7.22 7.10 3csqA1 TRP 30 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 3csqA1 TRP 30 HE3 0.13 -0.04 -0.20 -0.04 7.59 7.44 3csqA1 TRP 30 HZ2 -0.07 -0.00 -0.15 -0.04 7.44 7.18 3csqA1 TRP 30 HZ3 0.30 -0.00 -0.13 -0.04 7.13 7.26 3csqA1 TRP 30 HH2 0.29 -0.03 -0.08 -0.04 7.19 7.33 3csqA1 THR 31 H 0.09 0.48 0.31 -0.55 8.28 8.61 3csqA1 THR 31 HA 0.10 0.16 0.49 -0.75 4.39 4.39 3csqA1 THR 31 HB 0.05 -0.16 0.14 -0.04 4.32 4.31 3csqA1 THR 31 HG23 -0.00 0.06 -0.12 -0.04 1.22 1.12 3csqA1 LYS 32 H 0.13 0.21 0.18 -0.55 8.42 8.38 3csqA1 LYS 32 HA 0.16 0.11 0.44 -0.75 4.32 4.28 3csqA1 LYS 32 HB2 0.14 0.06 0.14 -0.04 1.87 2.17 3csqA1 LYS 32 HB3 0.33 0.00 0.10 -0.04 1.79 2.18 3csqA1 LYS 32 HG2 0.28 -0.09 0.01 -0.04 1.46 1.62 3csqA1 LYS 32 HG3 0.11 -0.01 0.05 -0.04 1.46 1.58 3csqA1 LYS 32 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 3csqA1 LYS 32 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.50 3csqA1 LYS 32 HE2 -0.04 -0.07 0.08 -0.04 2.99 2.92 3csqA1 LYS 32 HE3 0.01 -0.13 -0.05 -0.04 2.99 2.77 3csqA1 GLN 33 H 0.10 0.14 -0.11 -0.55 8.47 8.05 3csqA1 GLN 33 HA -0.07 0.04 0.38 -0.75 4.36 3.96 3csqA1 GLN 33 HB2 -0.06 0.15 0.06 -0.04 2.15 2.26 3csqA1 GLN 33 HB3 -0.12 0.09 -0.18 -0.04 2.02 1.76 3csqA1 GLN 33 HG2 -0.18 0.19 -0.08 -0.04 2.40 2.29 3csqA1 GLN 33 HG3 -0.34 -0.07 0.00 -0.04 2.39 1.94 3csqA1 GLN 33 HE21 0.06 -0.00 0.07 -0.04 6.97 7.06 3csqA1 GLN 33 HE22 -0.01 0.08 0.02 -0.04 7.69 7.74 3csqA1 ALA 34 H 0.02 0.22 -0.27 -0.55 8.40 7.82 3csqA1 ALA 34 HA -0.17 -0.00 0.26 -0.75 4.34 3.67 3csqA1 ALA 34 HB3 -0.31 0.06 0.04 -0.04 1.41 1.16 3csqA1 ILE 35 H 0.24 0.47 -0.26 -0.55 8.25 8.15 3csqA1 ILE 35 HA 0.28 0.02 0.34 -0.75 4.18 4.06 3csqA1 ILE 35 HB 0.14 0.11 0.08 -0.04 1.89 2.18 3csqA1 ILE 35 HG12 -0.03 -0.07 -0.07 -0.04 1.49 1.28 3csqA1 ILE 35 HG13 0.42 0.07 -0.09 -0.04 1.21 1.56 3csqA1 ILE 35 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3csqA1 ILE 35 HD13 0.08 0.01 -0.22 -0.04 0.88 0.71 3csqA1 CYS 36 H 0.16 0.63 -0.15 -0.55 8.50 8.58 3csqA1 CYS 36 HA 0.14 -0.01 0.49 -0.75 4.58 4.44 3csqA1 CYS 36 HB2 0.18 0.08 0.13 -0.04 2.97 3.32 3csqA1 CYS 36 HB3 0.26 0.05 0.05 -0.04 2.97 3.28 3csqA1 GLY 37 H 0.12 0.62 -0.19 -0.55 8.43 8.43 3csqA1 GLY 37 HA2 0.11 0.03 0.52 -0.51 4.01 4.16 3csqA1 GLY 37 HA3 0.18 0.01 0.18 -0.51 4.01 3.88 3csqA1 MET 38 H 0.11 0.58 -0.25 -0.55 8.47 8.36 3csqA1 MET 38 HA -0.81 0.02 0.60 -0.75 4.52 3.58 3csqA1 MET 38 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 3csqA1 MET 38 HB3 -0.08 0.15 0.10 -0.04 2.03 2.16 3csqA1 MET 38 HG2 -0.36 -0.06 -0.18 -0.04 2.63 1.99 3csqA1 MET 38 HG3 -1.31 -0.04 0.03 -0.04 2.56 1.20 3csqA1 MET 38 HE3 -0.24 0.00 -0.06 -0.04 2.10 1.75 3csqA1 LEU 39 H -0.05 0.70 0.00 -0.55 8.37 8.47 3csqA1 LEU 39 HA -0.17 -0.03 0.49 -0.75 4.35 3.88 3csqA1 LEU 39 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 3csqA1 LEU 39 HB3 -0.39 -0.05 -0.06 -0.04 1.64 1.10 3csqA1 LEU 39 HG -0.15 0.14 -0.00 -0.04 1.64 1.58 3csqA1 LEU 39 HD13 -0.25 0.01 -0.07 -0.04 0.93 0.58 3csqA1 LEU 39 HD23 -0.32 -0.02 -0.01 -0.04 0.89 0.49 3csqA1 GLY 40 H 0.10 0.61 -0.21 -0.55 8.43 8.39 3csqA1 GLY 40 HA2 0.25 -0.07 0.33 -0.51 4.01 4.01 3csqA1 GLY 40 HA3 0.13 0.26 0.36 -0.51 4.01 4.25 3csqA1 ASN 41 H -0.05 0.37 -0.22 -0.55 8.53 8.08 3csqA1 ASN 41 HA 0.02 -0.01 0.60 -0.75 4.76 4.62 3csqA1 ASN 41 HB2 -0.31 0.17 0.23 -0.04 2.88 2.92 3csqA1 ASN 41 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 3csqA1 ASN 41 HD21 0.14 0.24 0.20 -0.04 7.03 7.57 3csqA1 ASN 41 HD22 -0.04 0.48 0.26 -0.04 7.74 8.39 3csqA1 MET 42 H -0.13 0.61 0.01 -0.55 8.47 8.41 3csqA1 MET 42 HA -0.10 0.15 0.35 -0.75 4.52 4.16 3csqA1 MET 42 HB2 -0.15 0.03 0.09 -0.04 2.15 2.09 3csqA1 MET 42 HB3 -0.13 -0.10 0.06 -0.04 2.03 1.81 3csqA1 MET 42 HG2 -0.20 -0.03 -0.27 -0.04 2.63 2.09 3csqA1 MET 42 HG3 -0.24 0.19 -0.05 -0.04 2.56 2.42 3csqA1 MET 42 HE3 -0.16 -0.02 -0.13 -0.04 2.10 1.75 3csqA1 GLN 43 H 0.02 0.73 -0.24 -0.55 8.47 8.43 3csqA1 GLN 43 HA 0.06 -0.14 0.48 -0.75 4.36 4.01 3csqA1 GLN 43 HB2 0.33 0.05 0.04 -0.04 2.15 2.53 3csqA1 GLN 43 HB3 0.17 0.18 0.07 -0.04 2.02 2.40 3csqA1 GLN 43 HG2 0.09 0.01 -0.27 -0.04 2.40 2.19 3csqA1 GLN 43 HG3 0.17 -0.08 -0.00 -0.04 2.39 2.44 3csqA1 GLN 43 HE21 -0.11 -0.01 -0.05 -0.04 6.97 6.76 3csqA1 GLN 43 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 3csqA1 SER 44 H 0.03 0.41 -0.20 -0.55 8.46 8.15 3csqA1 SER 44 HA 0.00 0.04 0.59 -0.75 4.49 4.37 3csqA1 SER 44 HB2 0.02 0.12 0.16 -0.04 3.95 4.21 3csqA1 SER 44 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 3csqA1 GLU 45 H -0.01 0.44 -0.08 -0.55 8.60 8.40 3csqA1 GLU 45 HA 0.01 0.03 0.26 -0.75 4.29 3.83 3csqA1 GLU 45 HB2 -0.06 0.12 0.10 -0.04 2.09 2.21 3csqA1 GLU 45 HB3 -0.05 -0.06 -0.25 -0.04 1.99 1.60 3csqA1 GLU 45 HG2 -0.01 0.12 -0.02 -0.04 2.34 2.39 3csqA1 GLU 45 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.15 3csqA1 SER 46 H 0.01 0.25 -0.20 -0.55 8.46 7.97 3csqA1 SER 46 HA 0.08 0.15 0.76 -0.75 4.49 4.73 3csqA1 SER 46 HB2 -0.08 -0.03 -0.02 -0.04 3.95 3.78 3csqA1 SER 46 HB3 -0.07 0.14 -0.40 -0.04 3.93 3.55 3csqA1 THR 47 H 0.05 0.39 0.02 -0.55 8.28 8.19 3csqA1 THR 47 HA 0.06 0.12 0.37 -0.75 4.39 4.19 3csqA1 THR 47 HB 0.09 0.01 0.25 -0.04 4.32 4.63 3csqA1 THR 47 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 3csqA1 ILE 48 H -0.02 0.43 -0.23 -0.55 8.25 7.87 3csqA1 ILE 48 HA -0.10 0.02 0.13 -0.75 4.18 3.48 3csqA1 ILE 48 HB -0.12 0.06 0.11 -0.04 1.89 1.89 3csqA1 ILE 48 HG12 -0.14 -0.00 -0.23 -0.04 1.49 1.08 3csqA1 ILE 48 HG13 -0.03 -0.11 -0.40 -0.04 1.21 0.63 3csqA1 ILE 48 HG23 -0.20 -0.01 -0.06 -0.04 0.93 0.62 3csqA1 ILE 48 HD13 -0.51 0.01 -0.10 -0.04 0.88 0.24 3csqA1 ASN 49 H -0.06 0.20 -0.41 -0.55 8.53 7.72 3csqA1 ASN 49 HA -0.06 0.31 1.03 -0.75 4.76 5.29 3csqA1 ASN 49 HB2 -0.01 0.11 -0.07 -0.04 2.88 2.87 3csqA1 ASN 49 HB3 -0.06 0.04 0.15 -0.04 2.79 2.89 3csqA1 ASN 49 HD21 0.01 -0.23 -0.05 -0.04 7.03 6.72 3csqA1 ASN 49 HD22 -0.01 0.28 0.08 -0.04 7.74 8.05 3csqA1 PRO 50 HA -0.24 -0.08 0.50 -0.51 4.44 4.12 3csqA1 PRO 50 HB2 -0.10 -0.03 -0.18 -0.04 2.28 1.93 3csqA1 PRO 50 HB3 -0.10 0.02 0.04 -0.04 2.02 1.95 3csqA1 PRO 50 HG2 -0.10 0.03 0.02 -0.04 2.03 1.93 3csqA1 PRO 50 HG3 -0.11 0.04 0.05 -0.04 2.03 1.97 3csqA1 PRO 50 HD2 -0.07 0.36 0.36 -0.04 3.68 4.29 3csqA1 PRO 50 HD3 -0.09 0.28 0.04 -0.04 3.65 3.84 3csqA1 GLY 51 H -0.13 0.11 -0.37 -0.55 8.43 7.50 3csqA1 GLY 51 HA2 -0.05 0.21 0.76 -0.51 4.01 4.42 3csqA1 GLY 51 HA3 0.01 -0.09 0.11 -0.51 4.01 3.53 3csqA1 LEU 52 H -0.36 0.32 -0.25 -0.55 8.37 7.53 3csqA1 LEU 52 HA 0.01 0.01 0.54 -0.75 4.35 4.15 3csqA1 LEU 52 HB2 -0.09 0.03 0.06 -0.04 1.64 1.59 3csqA1 LEU 52 HB3 -0.13 0.08 0.08 -0.04 1.64 1.63 3csqA1 LEU 52 HG -0.04 0.07 -0.16 -0.04 1.64 1.47 3csqA1 LEU 52 HD13 -0.37 -0.02 -0.26 -0.04 0.93 0.23 3csqA1 LEU 52 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 3csqA1 TRP 53 H 0.36 0.11 0.14 -0.55 7.97 8.03 3csqA1 TRP 53 HA 0.27 0.24 0.78 -0.75 4.62 5.16 3csqA1 TRP 53 HB2 0.10 -0.10 -0.33 -0.04 3.23 2.86 3csqA1 TRP 53 HB3 0.14 0.22 -0.30 -0.04 3.23 3.26 3csqA1 TRP 53 HD1 0.18 0.04 0.02 -0.04 7.22 7.42 3csqA1 TRP 53 HE1 0.24 0.04 -0.04 -0.04 10.20 10.40 3csqA1 TRP 53 HE3 0.17 0.24 -0.09 -0.04 7.59 7.88 3csqA1 TRP 53 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.42 3csqA1 TRP 53 HZ3 0.01 0.04 -0.53 -0.04 7.13 6.61 3csqA1 TRP 53 HH2 -0.23 0.03 -0.14 -0.04 7.19 6.81 3csqA1 GLN 54 H 0.31 0.70 0.18 -0.55 8.47 9.12 3csqA1 GLN 54 HA 0.15 0.06 0.34 -0.75 4.36 4.16 3csqA1 GLN 54 HB2 0.14 0.04 0.16 -0.04 2.15 2.45 3csqA1 GLN 54 HB3 0.20 -0.04 0.22 -0.04 2.02 2.36 3csqA1 GLN 54 HG2 0.12 0.01 -0.20 -0.04 2.40 2.30 3csqA1 GLN 54 HG3 0.11 0.04 0.07 -0.04 2.39 2.57 3csqA1 GLN 54 HE21 0.07 0.04 0.03 -0.04 6.97 7.06 3csqA1 GLN 54 HE22 0.07 0.01 0.00 -0.04 7.69 7.74 3csqA1 ASN 55 H 0.17 0.20 0.20 -0.55 8.53 8.54 3csqA1 ASN 55 HA 0.16 0.05 0.33 -0.75 4.76 4.54 3csqA1 ASN 55 HB2 0.10 0.09 0.06 -0.04 2.88 3.09 3csqA1 ASN 55 HB3 0.09 0.02 0.16 -0.04 2.79 3.01 3csqA1 ASN 55 HD21 0.09 0.04 0.00 -0.04 7.03 7.12 3csqA1 ASN 55 HD22 0.12 0.03 0.08 -0.04 7.74 7.92 3csqA1 LEU 56 H 0.10 0.39 -0.31 -0.55 8.37 8.01 3csqA1 LEU 56 HA 0.09 -0.00 0.22 -0.75 4.35 3.90 3csqA1 LEU 56 HB2 0.03 0.17 0.18 -0.04 1.64 1.97 3csqA1 LEU 56 HB3 0.00 0.00 0.22 -0.04 1.64 1.83 3csqA1 LEU 56 HG -0.03 -0.07 -0.34 -0.04 1.64 1.16 3csqA1 LEU 56 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 3csqA1 LEU 56 HD23 -0.49 0.04 -0.13 -0.04 0.89 0.27 3csqA1 ASP 57 H 0.15 0.54 -0.59 -0.55 8.40 7.96 3csqA1 ASP 57 HA -0.01 0.08 0.41 -0.75 4.63 4.36 3csqA1 ASP 57 HB2 0.09 0.11 0.09 -0.04 2.71 2.96 3csqA1 ASP 57 HB3 0.11 -0.09 0.21 -0.04 2.70 2.89 3csqA1 GLU 58 H -0.13 0.46 0.23 -0.55 8.60 8.62 3csqA1 GLU 58 HA -1.48 -0.05 0.32 -0.75 4.29 2.32 3csqA1 GLU 58 HB2 -0.18 0.08 0.18 -0.04 2.09 2.13 3csqA1 GLU 58 HB3 -0.28 0.01 0.09 -0.04 1.99 1.77 3csqA1 GLU 58 HG2 -0.29 0.01 -0.06 -0.04 2.34 1.95 3csqA1 GLU 58 HG3 -0.86 -0.09 0.08 -0.04 2.34 1.42 3csqA1 GLY 59 H -3.28 0.11 0.11 -0.55 8.43 4.84 3csqA1 GLY 59 HA2 -0.94 -0.01 0.31 -0.51 4.01 2.86 3csqA1 GLY 59 HA3 -0.52 0.11 0.36 -0.51 4.01 3.45 3csqA1 ASN 60 H -0.43 0.50 -0.45 -0.55 8.53 7.61 3csqA1 ASN 60 HA -0.04 0.07 0.71 -0.75 4.76 4.75 3csqA1 ASN 60 HB2 -0.03 0.10 0.05 -0.04 2.88 2.96 3csqA1 ASN 60 HB3 0.11 0.06 0.20 -0.04 2.79 3.12 3csqA1 ASN 60 HD21 0.04 0.00 -0.01 -0.04 7.03 7.03 3csqA1 ASN 60 HD22 0.04 0.07 0.02 -0.04 7.74 7.82 3csqA1 THR 61 H 0.07 0.29 0.21 -0.55 8.28 8.30 3csqA1 THR 61 HA 0.38 0.15 0.31 -0.75 4.39 4.48 3csqA1 THR 61 HB 0.10 -0.11 0.11 -0.04 4.32 4.37 3csqA1 THR 61 HG23 0.12 0.08 -0.05 -0.04 1.22 1.33 3csqA1 SER 62 H 0.12 0.08 -0.35 -0.55 8.46 7.75 3csqA1 SER 62 HA 0.09 0.12 0.78 -0.75 4.49 4.73 3csqA1 SER 62 HB2 0.06 0.05 0.10 -0.04 3.95 4.12 3csqA1 SER 62 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 3csqA1 LEU 63 H 0.20 0.23 -0.14 -0.55 8.37 8.10 3csqA1 LEU 63 HA 0.13 0.20 0.79 -0.75 4.35 4.72 3csqA1 LEU 63 HB2 0.23 0.15 0.12 -0.04 1.64 2.09 3csqA1 LEU 63 HB3 0.17 -0.12 0.21 -0.04 1.64 1.86 3csqA1 LEU 63 HG 0.11 -0.12 -0.10 -0.04 1.64 1.48 3csqA1 LEU 63 HD13 0.10 0.01 0.00 -0.04 0.93 1.01 3csqA1 LEU 63 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 3csqA1 GLY 64 H 0.16 0.06 0.16 -0.55 8.43 8.26 3csqA1 GLY 64 HA2 0.18 0.40 0.09 -0.51 4.01 4.17 3csqA1 GLY 64 HA3 0.13 0.05 0.20 -0.51 4.01 3.87 3csqA1 PHE 65 H 0.26 0.40 0.12 -0.55 8.34 8.56 3csqA1 PHE 65 HA -0.17 0.25 0.68 -0.75 4.62 4.62 3csqA1 PHE 65 HB2 -0.65 0.03 -0.05 -0.04 3.15 2.44 3csqA1 PHE 65 HB3 -0.11 -0.04 0.07 -0.04 3.06 2.95 3csqA1 PHE 65 HD2 -1.09 -0.05 -0.24 -0.04 7.28 5.87 3csqA1 PHE 65 HE2 -0.23 0.09 -0.16 -0.04 7.38 7.03 3csqA1 PHE 65 HZ -0.18 -0.09 -0.02 -0.04 7.32 6.99 3csqA1 GLY 66 H -0.88 0.77 0.16 -0.55 8.43 7.93 3csqA1 GLY 66 HA2 -0.81 0.06 0.25 -0.51 4.01 3.00 3csqA1 GLY 66 HA3 -0.42 0.03 0.36 -0.51 4.01 3.47 3csqA1 LEU 67 H -0.00 0.13 0.10 -0.55 8.37 8.05 3csqA1 LEU 67 HA -0.15 0.03 -0.02 -0.75 4.35 3.46 3csqA1 LEU 67 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 3csqA1 LEU 67 HB3 -0.15 0.04 -0.11 -0.04 1.64 1.38 3csqA1 LEU 67 HG -0.07 -0.08 -0.04 -0.04 1.64 1.41 3csqA1 LEU 67 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 3csqA1 LEU 67 HD23 -0.11 -0.00 -0.27 -0.04 0.89 0.47 3csqA1 VAL 68 H -0.74 0.06 -0.16 -0.55 8.24 6.85 3csqA1 VAL 68 HA -0.24 0.21 0.76 -0.75 4.13 4.10 3csqA1 VAL 68 HB -0.25 0.08 0.02 -0.04 2.12 1.94 3csqA1 VAL 68 HG13 -0.33 -0.01 -0.14 -0.04 0.97 0.45 3csqA1 VAL 68 HG23 -1.72 -0.01 -0.19 -0.04 0.95 -1.01 3csqA1 GLN 69 H -0.23 0.29 -0.64 -0.55 8.47 7.33 3csqA1 GLN 69 HA -0.01 -0.03 -0.06 -0.75 4.36 3.51 3csqA1 GLN 69 HB2 -0.05 0.16 -0.15 -0.04 2.15 2.08 3csqA1 GLN 69 HB3 0.02 -0.13 0.04 -0.04 2.02 1.91 3csqA1 GLN 69 HG2 -0.07 0.07 -0.40 -0.04 2.40 1.95 3csqA1 GLN 69 HG3 0.01 0.12 -0.13 -0.04 2.39 2.35 3csqA1 GLN 69 HE21 -0.07 0.12 -0.32 -0.04 6.97 6.66 3csqA1 GLN 69 HE22 -0.13 0.45 -0.19 -0.04 7.69 7.78 3csqA1 TRP 70 H 0.23 0.25 -0.04 -0.55 7.97 7.86 3csqA1 TRP 70 HA 0.07 0.10 0.35 -0.75 4.62 4.40 3csqA1 TRP 70 HB2 0.11 0.02 0.17 -0.04 3.23 3.48 3csqA1 TRP 70 HB3 0.14 0.00 -0.07 -0.04 3.23 3.26 3csqA1 TRP 70 HD1 0.08 0.06 -0.07 -0.04 7.22 7.25 3csqA1 TRP 70 HE1 0.12 0.05 -0.11 -0.04 10.20 10.22 3csqA1 TRP 70 HE3 -0.23 0.32 0.13 -0.04 7.59 7.77 3csqA1 TRP 70 HZ2 0.03 0.04 -0.09 -0.04 7.44 7.38 3csqA1 TRP 70 HZ3 -0.36 -0.20 0.08 -0.04 7.13 6.60 3csqA1 TRP 70 HH2 -0.17 0.04 -0.02 -0.04 7.19 7.01 3csqA1 THR 71 H 0.15 0.27 0.09 -0.55 8.28 8.24 3csqA1 THR 71 HA 0.17 0.02 0.49 -0.75 4.39 4.31 3csqA1 THR 71 HB 0.06 0.07 0.12 -0.04 4.32 4.53 3csqA1 THR 71 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 3csqA1 PRO 72 HA 0.14 0.19 0.12 -0.51 4.44 4.37 3csqA1 PRO 72 HB2 0.10 -0.01 0.10 -0.04 2.28 2.42 3csqA1 PRO 72 HB3 0.09 0.10 0.20 -0.04 2.02 2.37 3csqA1 PRO 72 HG2 0.08 -0.10 0.07 -0.04 2.03 2.04 3csqA1 PRO 72 HG3 0.07 0.06 0.11 -0.04 2.03 2.22 3csqA1 PRO 72 HD2 0.10 0.05 0.30 -0.04 3.68 4.09 3csqA1 PRO 72 HD3 0.07 0.15 0.26 -0.04 3.65 4.09 3csqA1 ALA 73 H 0.19 0.42 -0.03 -0.55 8.40 8.44 3csqA1 ALA 73 HA 0.29 0.10 0.26 -0.75 4.34 4.24 3csqA1 ALA 73 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 3csqA1 SER 74 H 0.10 0.37 -0.33 -0.55 8.46 8.06 3csqA1 SER 74 HA -0.02 -0.02 0.23 -0.75 4.49 3.92 3csqA1 SER 74 HB2 -0.00 0.00 -0.00 -0.04 3.95 3.91 3csqA1 SER 74 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 3csqA1 ASN 75 H 0.10 0.50 -0.38 -0.55 8.53 8.20 3csqA1 ASN 75 HA 0.04 0.06 0.48 -0.75 4.76 4.58 3csqA1 ASN 75 HB2 0.15 0.21 0.02 -0.04 2.88 3.22 3csqA1 ASN 75 HB3 0.11 -0.00 -0.09 -0.04 2.79 2.77 3csqA1 ASN 75 HD21 0.07 0.00 0.01 -0.04 7.03 7.06 3csqA1 ASN 75 HD22 0.07 -0.02 0.03 -0.04 7.74 7.78 3csqA1 TYR 76 H 0.13 0.26 -0.15 -0.55 8.29 7.98 3csqA1 TYR 76 HA -0.29 0.10 0.54 -0.75 4.56 4.16 3csqA1 TYR 76 HB2 -1.30 -0.01 0.06 -0.04 3.06 1.76 3csqA1 TYR 76 HB3 -0.20 0.11 0.15 -0.04 2.98 2.99 3csqA1 TYR 76 HD2 -0.41 0.01 -0.04 -0.04 7.15 6.67 3csqA1 TYR 76 HE2 0.12 0.11 -0.09 -0.04 6.85 6.94 3csqA1 ILE 77 H -0.08 0.62 0.02 -0.55 8.25 8.26 3csqA1 ILE 77 HA -0.57 0.01 0.22 -0.75 4.18 3.09 3csqA1 ILE 77 HB -0.20 -0.00 0.02 -0.04 1.89 1.66 3csqA1 ILE 77 HG12 -0.43 -0.04 -0.05 -0.04 1.49 0.92 3csqA1 ILE 77 HG13 -0.06 0.11 0.00 -0.04 1.21 1.23 3csqA1 ILE 77 HG23 -0.50 -0.01 -0.11 -0.04 0.93 0.27 3csqA1 ILE 77 HD13 -0.44 -0.02 -0.15 -0.04 0.88 0.23 3csqA1 ASN 78 H -0.13 0.58 -0.28 -0.55 8.53 8.15 3csqA1 ASN 78 HA -0.15 -0.01 0.48 -0.75 4.76 4.33 3csqA1 ASN 78 HB2 -0.04 0.17 0.14 -0.04 2.88 3.10 3csqA1 ASN 78 HB3 -0.06 -0.05 0.00 -0.04 2.79 2.64 3csqA1 ASN 78 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 3csqA1 ASN 78 HD22 -0.02 0.00 -0.05 -0.04 7.74 7.64 3csqA1 TRP 79 H -0.02 0.40 -0.26 -0.55 7.97 7.54 3csqA1 TRP 79 HA -0.29 0.01 0.46 -0.75 4.62 4.05 3csqA1 TRP 79 HB2 -0.38 0.05 0.14 -0.04 3.23 2.99 3csqA1 TRP 79 HB3 -0.41 0.07 0.21 -0.04 3.23 3.07 3csqA1 TRP 79 HD1 -0.90 -0.01 -0.01 -0.04 7.22 6.26 3csqA1 TRP 79 HE1 -1.91 0.01 -0.06 -0.04 10.20 8.20 3csqA1 TRP 79 HE3 -0.39 0.05 -0.15 -0.04 7.59 7.06 3csqA1 TRP 79 HZ2 -0.12 0.02 -0.12 -0.04 7.44 7.18 3csqA1 TRP 79 HZ3 -0.00 0.08 -0.09 -0.04 7.13 7.08 3csqA1 TRP 79 HH2 0.03 -0.06 -0.33 -0.04 7.19 6.78 3csqA1 ALA 80 H -0.28 0.66 -0.17 -0.55 8.40 8.07 3csqA1 ALA 80 HA -0.60 -0.01 0.28 -0.75 4.34 3.26 3csqA1 ALA 80 HB3 -0.36 0.05 -0.04 -0.04 1.41 1.01 3csqA1 ASN 81 H -0.26 0.45 -0.15 -0.55 8.53 8.02 3csqA1 ASN 81 HA -0.17 0.02 0.27 -0.75 4.76 4.13 3csqA1 ASN 81 HB2 -0.16 0.08 0.16 -0.04 2.88 2.92 3csqA1 ASN 81 HB3 -0.12 -0.05 0.03 -0.04 2.79 2.61 3csqA1 ASN 81 HD21 -0.17 -0.09 -0.05 -0.04 7.03 6.68 3csqA1 ASN 81 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.53 3csqA1 SER 82 H -0.28 0.55 -0.14 -0.55 8.46 8.04 3csqA1 SER 82 HA -0.18 -0.02 0.42 -0.75 4.49 3.96 3csqA1 SER 82 HB2 -0.17 -0.08 0.09 -0.04 3.95 3.75 3csqA1 SER 82 HB3 -0.18 0.00 0.12 -0.04 3.93 3.83 3csqA1 GLN 83 H -0.59 0.46 -0.37 -0.55 8.47 7.42 3csqA1 GLN 83 HA -0.36 0.08 0.66 -0.75 4.36 4.00 3csqA1 GLN 83 HB2 -1.05 0.06 0.08 -0.04 2.15 1.20 3csqA1 GLN 83 HB3 -0.57 -0.08 0.08 -0.04 2.02 1.41 3csqA1 GLN 83 HG2 -1.11 -0.01 -0.09 -0.04 2.40 1.15 3csqA1 GLN 83 HG3 -2.76 -0.06 -0.09 -0.04 2.39 -0.56 3csqA1 GLN 83 HE21 0.13 -0.03 -0.03 -0.04 6.97 7.00 3csqA1 GLN 83 HE22 -0.21 -0.00 -0.06 -0.04 7.69 7.38 3csqA1 GLY 84 H -0.24 0.43 -0.34 -0.55 8.43 7.73 3csqA1 GLY 84 HA2 -0.12 0.00 0.27 -0.51 4.01 3.65 3csqA1 GLY 84 HA3 -0.11 -0.00 0.41 -0.51 4.01 3.80 3csqA1 LEU 85 H -0.23 0.48 -0.17 -0.55 8.37 7.90 3csqA1 LEU 85 HA -0.06 0.18 0.81 -0.75 4.35 4.53 3csqA1 LEU 85 HB2 -0.19 -0.03 -0.05 -0.04 1.64 1.32 3csqA1 LEU 85 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 3csqA1 LEU 85 HG -0.20 0.17 -0.30 -0.04 1.64 1.28 3csqA1 LEU 85 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 3csqA1 LEU 85 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 3csqA1 PRO 86 HA 0.02 0.06 0.50 -0.51 4.44 4.51 3csqA1 PRO 86 HB2 -0.03 -0.01 -0.09 -0.04 2.28 2.10 3csqA1 PRO 86 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 3csqA1 PRO 86 HG2 0.00 -0.08 0.02 -0.04 2.03 1.93 3csqA1 PRO 86 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 3csqA1 PRO 86 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 3csqA1 PRO 86 HD3 -0.02 0.24 0.13 -0.04 3.65 3.96 3csqA1 TYR 87 H 0.19 0.13 0.10 -0.55 8.29 8.15 3csqA1 TYR 87 HA 0.01 0.12 0.05 -0.75 4.56 3.98 3csqA1 TYR 87 HB2 -0.24 -0.02 0.01 -0.04 3.06 2.77 3csqA1 TYR 87 HB3 -0.18 0.10 0.09 -0.04 2.98 2.95 3csqA1 TYR 87 HD2 -0.21 0.01 -0.08 -0.04 7.15 6.82 3csqA1 TYR 87 HE2 -0.40 0.00 -0.06 -0.04 6.85 6.35 3csqA1 LYS 88 H -0.54 0.08 -0.23 -0.55 8.42 7.17 3csqA1 LYS 88 HA 0.10 0.19 0.57 -0.75 4.32 4.43 3csqA1 LYS 88 HB2 -0.98 -0.02 0.01 -0.04 1.87 0.83 3csqA1 LYS 88 HB3 -0.30 -0.00 0.14 -0.04 1.79 1.59 3csqA1 LYS 88 HG2 0.04 -0.03 -0.20 -0.04 1.46 1.22 3csqA1 LYS 88 HG3 0.31 0.05 -0.03 -0.04 1.46 1.76 3csqA1 LYS 88 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 3csqA1 LYS 88 HD3 0.17 -0.01 -0.08 -0.04 1.68 1.72 3csqA1 LYS 88 HE2 0.17 -0.00 -0.03 -0.04 2.99 3.09 3csqA1 LYS 88 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 3csqA1 ASN 89 H 0.05 0.40 0.00 -0.55 8.53 8.44 3csqA1 ASN 89 HA -0.04 0.07 0.68 -0.75 4.76 4.71 3csqA1 ASN 89 HB2 -0.02 0.13 -0.52 -0.04 2.88 2.42 3csqA1 ASN 89 HB3 0.04 0.22 -0.22 -0.04 2.79 2.78 3csqA1 ASN 89 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 3csqA1 ASN 89 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 3csqA1 MET 90 H -0.10 0.23 0.11 -0.55 8.47 8.16 3csqA1 MET 90 HA -0.09 0.06 0.40 -0.75 4.52 4.14 3csqA1 MET 90 HB2 -0.22 0.04 0.10 -0.04 2.15 2.03 3csqA1 MET 90 HB3 -0.26 0.00 0.12 -0.04 2.03 1.85 3csqA1 MET 90 HG2 -0.55 0.09 -0.03 -0.04 2.63 2.10 3csqA1 MET 90 HG3 -0.09 0.00 -0.25 -0.04 2.56 2.18 3csqA1 MET 90 HE3 -0.14 0.04 0.07 -0.04 2.10 2.03 3csqA1 ASP 91 H -0.04 0.13 -0.07 -0.55 8.40 7.87 3csqA1 ASP 91 HA -0.23 0.10 0.29 -0.75 4.63 4.04 3csqA1 ASP 91 HB2 0.05 -0.02 0.04 -0.04 2.71 2.73 3csqA1 ASP 91 HB3 0.09 0.09 -0.09 -0.04 2.70 2.75 3csqA1 SER 92 H 0.05 0.05 -0.37 -0.55 8.46 7.64 3csqA1 SER 92 HA 0.19 0.09 0.41 -0.75 4.49 4.42 3csqA1 SER 92 HB2 0.19 0.11 -0.02 -0.04 3.95 4.19 3csqA1 SER 92 HB3 0.25 -0.02 -0.13 -0.04 3.93 3.99 3csqA1 GLU 93 H 0.05 0.43 -0.20 -0.55 8.60 8.33 3csqA1 GLU 93 HA -0.21 0.06 0.56 -0.75 4.29 3.94 3csqA1 GLU 93 HB2 -0.01 0.08 0.20 -0.04 2.09 2.33 3csqA1 GLU 93 HB3 0.17 -0.12 0.07 -0.04 1.99 2.07 3csqA1 GLU 93 HG2 -0.83 -0.01 0.07 -0.04 2.34 1.53 3csqA1 GLU 93 HG3 -0.00 0.23 0.14 -0.04 2.34 2.66 3csqA1 LEU 94 H -0.05 0.57 -0.00 -0.55 8.37 8.34 3csqA1 LEU 94 HA -0.01 -0.00 0.50 -0.75 4.35 4.08 3csqA1 LEU 94 HB2 -0.43 0.10 0.13 -0.04 1.64 1.40 3csqA1 LEU 94 HB3 -0.33 0.01 -0.02 -0.04 1.64 1.26 3csqA1 LEU 94 HG -0.16 0.09 0.05 -0.04 1.64 1.58 3csqA1 LEU 94 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.37 3csqA1 LEU 94 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.67 3csqA1 LYS 95 H 0.08 0.58 -0.25 -0.55 8.42 8.28 3csqA1 LYS 95 HA 0.26 -0.00 0.42 -0.75 4.32 4.24 3csqA1 LYS 95 HB2 0.35 0.13 0.17 -0.04 1.87 2.48 3csqA1 LYS 95 HB3 0.48 -0.02 -0.00 -0.04 1.79 2.21 3csqA1 LYS 95 HG2 0.27 -0.03 0.00 -0.04 1.46 1.66 3csqA1 LYS 95 HG3 0.22 0.02 0.03 -0.04 1.46 1.69 3csqA1 LYS 95 HD2 0.17 -0.05 -0.15 -0.04 1.69 1.63 3csqA1 LYS 95 HD3 0.17 0.02 -0.07 -0.04 1.68 1.76 3csqA1 LYS 95 HE2 0.23 0.02 -0.08 -0.04 2.99 3.11 3csqA1 LYS 95 HE3 0.15 -0.12 -0.25 -0.04 2.99 2.74 3csqA1 ARG 96 H 0.09 0.44 -0.22 -0.55 8.46 8.23 3csqA1 ARG 96 HA -1.17 0.05 0.49 -0.75 4.34 2.95 3csqA1 ARG 96 HB2 -0.72 0.02 0.07 -0.04 1.90 1.23 3csqA1 ARG 96 HB3 -0.37 0.11 0.17 -0.04 1.80 1.67 3csqA1 ARG 96 HG2 -0.82 -0.07 -0.05 -0.04 1.67 0.69 3csqA1 ARG 96 HG3 0.05 -0.01 -0.40 -0.04 1.67 1.27 3csqA1 ARG 96 HD2 -1.41 -0.01 0.05 -0.04 3.22 1.81 3csqA1 ARG 96 HD3 -1.36 0.02 -0.00 -0.04 3.22 1.84 3csqA1 ILE 97 H 0.20 0.41 -0.21 -0.55 8.25 8.10 3csqA1 ILE 97 HA 0.49 0.01 0.37 -0.75 4.18 4.29 3csqA1 ILE 97 HB 0.18 0.14 0.18 -0.04 1.89 2.34 3csqA1 ILE 97 HG12 0.49 -0.03 -0.02 -0.04 1.49 1.88 3csqA1 ILE 97 HG13 0.54 0.19 0.07 -0.04 1.21 1.96 3csqA1 ILE 97 HG23 0.51 -0.01 -0.11 -0.04 0.93 1.27 3csqA1 ILE 97 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.81 3csqA1 ILE 98 H 0.21 0.58 -0.02 -0.55 8.25 8.48 3csqA1 ILE 98 HA 0.28 -0.01 0.42 -0.75 4.18 4.12 3csqA1 ILE 98 HB 0.25 0.09 0.15 -0.04 1.89 2.34 3csqA1 ILE 98 HG12 0.29 0.01 0.03 -0.04 1.49 1.78 3csqA1 ILE 98 HG13 0.16 -0.03 0.07 -0.04 1.21 1.37 3csqA1 ILE 98 HG23 0.20 -0.00 -0.11 -0.04 0.93 0.98 3csqA1 ILE 98 HD13 0.24 -0.01 -0.11 -0.04 0.88 0.96 3csqA1 TRP 99 H 0.34 0.61 -0.25 -0.55 7.97 8.12 3csqA1 TRP 99 HA 0.10 -0.00 0.39 -0.75 4.62 4.36 3csqA1 TRP 99 HB2 0.22 0.08 0.09 -0.04 3.23 3.58 3csqA1 TRP 99 HB3 -0.29 0.14 0.12 -0.04 3.23 3.16 3csqA1 TRP 99 HD1 0.38 0.00 -0.03 -0.04 7.22 7.54 3csqA1 TRP 99 HE1 0.29 -0.00 -0.04 -0.04 10.20 10.41 3csqA1 TRP 99 HE3 -0.17 0.08 -0.33 -0.04 7.59 7.14 3csqA1 TRP 99 HZ2 0.19 -0.01 -0.04 -0.04 7.44 7.55 3csqA1 TRP 99 HZ3 -0.00 -0.05 -0.10 -0.04 7.13 6.94 3csqA1 TRP 99 HH2 0.09 -0.00 -0.04 -0.04 7.19 7.20 3csqA1 GLU 100 H 0.37 0.51 -0.18 -0.55 8.60 8.75 3csqA1 GLU 100 HA 0.19 -0.03 0.41 -0.75 4.29 4.10 3csqA1 GLU 100 HB2 0.56 0.12 0.15 -0.04 2.09 2.88 3csqA1 GLU 100 HB3 0.53 0.06 -0.05 -0.04 1.99 2.49 3csqA1 GLU 100 HG2 0.48 -0.09 -0.09 -0.04 2.34 2.59 3csqA1 GLU 100 HG3 0.43 0.27 0.04 -0.04 2.34 3.05 3csqA1 VAL 101 H -0.07 0.61 -0.09 -0.55 8.24 8.14 3csqA1 VAL 101 HA -0.47 -0.10 0.46 -0.75 4.13 3.26 3csqA1 VAL 101 HB -0.20 0.24 0.16 -0.04 2.12 2.27 3csqA1 VAL 101 HG13 -0.42 -0.04 -0.17 -0.04 0.97 0.29 3csqA1 VAL 101 HG23 -1.33 0.03 -0.02 -0.04 0.95 -0.40 3csqA1 ASN 102 H -0.12 0.58 -0.13 -0.55 8.53 8.31 3csqA1 ASN 102 HA -0.14 0.01 0.37 -0.75 4.76 4.24 3csqA1 ASN 102 HB2 -0.14 0.08 0.11 -0.04 2.88 2.88 3csqA1 ASN 102 HB3 -0.13 -0.05 0.10 -0.04 2.79 2.66 3csqA1 ASN 102 HD21 0.07 -0.03 -0.04 -0.04 7.03 6.99 3csqA1 ASN 102 HD22 0.08 -0.02 -0.12 -0.04 7.74 7.64 3csqA1 ASN 103 H -0.33 0.25 -0.56 -0.55 8.53 7.34 3csqA1 ASN 103 HA -0.31 0.18 0.91 -0.75 4.76 4.78 3csqA1 ASN 103 HB2 -1.63 0.12 -0.01 -0.04 2.88 1.33 3csqA1 ASN 103 HB3 -0.83 -0.06 0.12 -0.04 2.79 1.98 3csqA1 ASN 103 HD21 -0.22 -0.03 -0.04 -0.04 7.03 6.69 3csqA1 ASN 103 HD22 -0.29 -0.04 0.02 -0.04 7.74 7.40 3csqA1 ASN 104 H -0.13 0.25 -0.09 -0.55 8.53 8.02 3csqA1 ASN 104 HA 0.03 0.00 0.38 -0.75 4.76 4.41 3csqA1 ASN 104 HB2 -0.03 0.00 -0.01 -0.04 2.88 2.79 3csqA1 ASN 104 HB3 -0.04 0.12 -0.21 -0.04 2.79 2.62 3csqA1 ASN 104 HD21 0.05 -0.03 0.04 -0.04 7.03 7.05 3csqA1 ASN 104 HD22 0.03 -0.07 0.06 -0.04 7.74 7.72 3csqA1 ALA 105 H 0.09 0.59 0.12 -0.55 8.40 8.65 3csqA1 ALA 105 HA 0.11 0.24 1.03 -0.75 4.34 4.97 3csqA1 ALA 105 HB3 0.22 0.01 -0.02 -0.04 1.41 1.58 3csqA1 GLN 106 H 0.10 0.17 0.11 -0.55 8.47 8.31 3csqA1 GLN 106 HA -0.07 0.05 0.41 -0.75 4.36 3.99 3csqA1 GLN 106 HB2 0.04 -0.07 -0.13 -0.04 2.15 1.94 3csqA1 GLN 106 HB3 -0.03 0.06 0.07 -0.04 2.02 2.09 3csqA1 GLN 106 HG2 -1.40 -0.09 -0.06 -0.04 2.40 0.81 3csqA1 GLN 106 HG3 -1.28 0.07 -0.14 -0.04 2.39 1.00 3csqA1 GLN 106 HE21 -0.24 -0.04 0.07 -0.04 6.97 6.71 3csqA1 GLN 106 HE22 -0.57 0.52 0.11 -0.04 7.69 7.71 3csqA1 TRP 107 H 0.21 0.54 0.08 -0.55 7.97 8.25 3csqA1 TRP 107 HA -0.35 0.18 0.41 -0.75 4.62 4.10 3csqA1 TRP 107 HB2 -0.48 0.02 0.09 -0.04 3.23 2.82 3csqA1 TRP 107 HB3 -0.05 -0.08 0.00 -0.04 3.23 3.06 3csqA1 TRP 107 HD1 -0.06 -0.06 -0.32 -0.04 7.22 6.73 3csqA1 TRP 107 HE1 -0.05 0.46 -0.00 -0.04 10.20 10.57 3csqA1 TRP 107 HE3 -1.30 0.05 -0.06 -0.04 7.59 6.23 3csqA1 TRP 107 HZ2 -0.02 -0.01 -0.26 -0.04 7.44 7.11 3csqA1 TRP 107 HZ3 -1.07 -0.01 -0.03 -0.04 7.13 5.98 3csqA1 TRP 107 HH2 -0.40 -0.03 -0.21 -0.04 7.19 6.51 3csqA1 ILE 108 H -0.59 0.72 0.29 -0.55 8.25 8.12 3csqA1 ILE 108 HA -0.04 0.07 0.74 -0.75 4.18 4.20 3csqA1 ILE 108 HB -0.25 0.11 0.17 -0.04 1.89 1.88 3csqA1 ILE 108 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.34 3csqA1 ILE 108 HG13 -0.13 0.13 -0.35 -0.04 1.21 0.82 3csqA1 ILE 108 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3csqA1 ILE 108 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.72 3csqA1 ASN 109 H 0.04 0.18 0.05 -0.55 8.53 8.25 3csqA1 ASN 109 HA 0.05 0.11 0.54 -0.75 4.76 4.70 3csqA1 ASN 109 HB2 0.23 -0.01 0.06 -0.04 2.88 3.12 3csqA1 ASN 109 HB3 0.08 0.05 0.19 -0.04 2.79 3.06 3csqA1 ASN 109 HD21 0.10 -0.04 -0.26 -0.04 7.03 6.80 3csqA1 ASN 109 HD22 0.12 0.05 -0.13 -0.04 7.74 7.73 3csqA1 LEU 110 H -0.21 0.32 0.30 -0.55 8.37 8.22 3csqA1 LEU 110 HA -0.06 0.19 0.88 -0.75 4.35 4.61 3csqA1 LEU 110 HB2 -0.18 0.05 -0.04 -0.04 1.64 1.43 3csqA1 LEU 110 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.59 3csqA1 LEU 110 HG -0.21 0.08 -0.30 -0.04 1.64 1.17 3csqA1 LEU 110 HD13 -0.15 0.07 0.00 -0.04 0.93 0.81 3csqA1 LEU 110 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.61 3csqA1 ARG 111 H -0.02 0.04 0.05 -0.55 8.46 7.98 3csqA1 ARG 111 HA 0.00 0.31 0.94 -0.75 4.34 4.83 3csqA1 ARG 111 HB2 0.06 -0.02 0.06 -0.04 1.90 1.96 3csqA1 ARG 111 HB3 0.05 0.01 0.15 -0.04 1.80 1.96 3csqA1 ARG 111 HG2 -0.08 -0.04 -0.29 -0.04 1.67 1.21 3csqA1 ARG 111 HG3 -0.02 -0.00 -0.00 -0.04 1.67 1.61 3csqA1 ARG 111 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 3csqA1 ARG 111 HD3 -0.02 0.16 0.03 -0.04 3.22 3.35 3csqA1 ASP 112 H 0.04 0.15 -0.29 -0.55 8.40 7.75 3csqA1 ASP 112 HA 0.06 0.01 0.20 -0.75 4.63 4.15 3csqA1 ASP 112 HB2 0.03 0.00 -0.11 -0.04 2.71 2.59 3csqA1 ASP 112 HB3 0.04 0.14 0.07 -0.04 2.70 2.92 3csqA1 MET 113 H 0.18 0.11 -0.17 -0.55 8.47 8.05 3csqA1 MET 113 HA 0.12 0.08 0.56 -0.75 4.52 4.52 3csqA1 MET 113 HB2 0.18 0.19 -0.37 -0.04 2.15 2.11 3csqA1 MET 113 HB3 0.39 -0.06 -0.16 -0.04 2.03 2.15 3csqA1 MET 113 HG2 0.17 0.16 -0.19 -0.04 2.63 2.73 3csqA1 MET 113 HG3 0.10 -0.01 -0.04 -0.04 2.56 2.57 3csqA1 MET 113 HE3 0.07 0.01 -0.07 -0.04 2.10 2.06 3csqA1 THR 114 H 0.06 0.14 0.10 -0.55 8.28 8.03 3csqA1 THR 114 HA 0.17 0.20 0.65 -0.75 4.39 4.66 3csqA1 THR 114 HB -0.03 0.06 0.14 -0.04 4.32 4.44 3csqA1 THR 114 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 3csqA1 PHE 115 H -0.64 0.25 0.11 -0.55 8.34 7.50 3csqA1 PHE 115 HA -1.89 0.10 0.46 -0.75 4.62 2.54 3csqA1 PHE 115 HB2 -0.74 0.04 0.15 -0.04 3.15 2.55 3csqA1 PHE 115 HB3 -0.42 0.08 0.08 -0.04 3.06 2.76 3csqA1 PHE 115 HD2 -0.42 0.02 0.03 -0.04 7.28 6.86 3csqA1 PHE 115 HE2 0.19 0.01 -0.05 -0.04 7.38 7.49 3csqA1 PHE 115 HZ 0.40 -0.01 -0.04 -0.04 7.32 7.63 3csqA1 LYS 116 H -0.20 0.11 -0.10 -0.55 8.42 7.68 3csqA1 LYS 116 HA -0.30 0.15 0.42 -0.75 4.32 3.84 3csqA1 LYS 116 HB2 -0.12 -0.07 0.02 -0.04 1.87 1.65 3csqA1 LYS 116 HB3 -0.14 0.08 0.01 -0.04 1.79 1.70 3csqA1 LYS 116 HG2 -0.20 0.07 0.01 -0.04 1.46 1.29 3csqA1 LYS 116 HG3 -0.13 -0.05 0.08 -0.04 1.46 1.32 3csqA1 LYS 116 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 3csqA1 LYS 116 HD3 -0.11 0.01 -0.01 -0.04 1.68 1.54 3csqA1 LYS 116 HE2 -0.09 0.00 -0.00 -0.04 2.99 2.86 3csqA1 LYS 116 HE3 -0.13 0.11 -0.05 -0.04 2.99 2.88 3csqA1 GLU 117 H -0.15 0.01 -0.47 -0.55 8.60 7.45 3csqA1 GLU 117 HA -0.09 0.14 0.49 -0.75 4.29 4.08 3csqA1 GLU 117 HB2 -0.03 -0.11 0.16 -0.04 2.09 2.07 3csqA1 GLU 117 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 3csqA1 GLU 117 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 3csqA1 GLU 117 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 3csqA1 TYR 118 H -0.14 0.36 -0.25 -0.55 8.29 7.72 3csqA1 TYR 118 HA -0.06 -0.02 0.23 -0.75 4.56 3.96 3csqA1 TYR 118 HB2 -0.32 -0.00 -0.02 -0.04 3.06 2.69 3csqA1 TYR 118 HB3 -0.44 0.15 0.18 -0.04 2.98 2.83 3csqA1 TYR 118 HD2 0.06 0.02 -0.16 -0.04 7.15 7.04 3csqA1 TYR 118 HE2 0.33 0.08 -0.06 -0.04 6.85 7.16 3csqA1 ILE 119 H -0.32 0.39 -0.20 -0.55 8.25 7.57 3csqA1 ILE 119 HA -0.53 -0.02 0.22 -0.75 4.18 3.10 3csqA1 ILE 119 HB -1.95 -0.03 0.07 -0.04 1.89 -0.05 3csqA1 ILE 119 HG12 -0.53 0.03 0.05 -0.04 1.49 1.00 3csqA1 ILE 119 HG13 -0.44 0.11 -0.26 -0.04 1.21 0.58 3csqA1 ILE 119 HG23 -1.39 0.05 0.00 -0.04 0.93 -0.45 3csqA1 ILE 119 HD13 -0.52 -0.00 -0.09 -0.04 0.88 0.23 3csqA1 LYS 120 H -0.23 0.23 -0.45 -0.55 8.42 7.42 3csqA1 LYS 120 HA -0.10 0.16 0.84 -0.75 4.32 4.47 3csqA1 LYS 120 HB2 -0.11 0.05 0.09 -0.04 1.87 1.86 3csqA1 LYS 120 HB3 -0.07 -0.07 0.17 -0.04 1.79 1.78 3csqA1 LYS 120 HG2 -0.15 0.07 0.00 -0.04 1.46 1.34 3csqA1 LYS 120 HG3 -0.08 -0.07 0.04 -0.04 1.46 1.31 3csqA1 LYS 120 HD2 -0.04 -0.05 0.09 -0.04 1.69 1.65 3csqA1 LYS 120 HD3 -0.10 0.09 -0.14 -0.04 1.68 1.50 3csqA1 LYS 120 HE2 -0.03 -0.10 0.02 -0.04 2.99 2.84 3csqA1 LYS 120 HE3 -0.00 0.14 0.06 -0.04 2.99 3.15 3csqA1 SER 121 H -0.23 0.48 -0.16 -0.55 8.46 8.01 3csqA1 SER 121 HA -0.08 0.05 0.43 -0.75 4.49 4.14 3csqA1 SER 121 HB2 -0.13 0.10 0.08 -0.04 3.95 3.97 3csqA1 SER 121 HB3 -0.26 0.05 0.10 -0.04 3.93 3.78 3csqA1 THR 122 H -0.04 0.12 0.17 -0.55 8.28 7.97 3csqA1 THR 122 HA -0.04 0.14 0.78 -0.75 4.39 4.52 3csqA1 THR 122 HB -0.01 0.08 -0.02 -0.04 4.32 4.33 3csqA1 THR 122 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 3csqA1 LYS 123 H -0.05 0.00 -0.06 -0.55 8.42 7.76 3csqA1 LYS 123 HA -0.03 0.08 0.55 -0.75 4.32 4.17 3csqA1 LYS 123 HB2 -0.03 0.01 -0.06 -0.04 1.87 1.75 3csqA1 LYS 123 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 3csqA1 LYS 123 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 3csqA1 LYS 123 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 3csqA1 LYS 123 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 3csqA1 LYS 123 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.57 3csqA1 LYS 123 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3csqA1 LYS 123 HE3 0.05 0.07 -0.03 -0.04 2.99 3.04 3csqA1 THR 124 H -0.03 0.05 0.14 -0.55 8.28 7.89 3csqA1 THR 124 HA -0.14 0.24 0.30 -0.75 4.39 4.04 3csqA1 THR 124 HB -0.06 0.05 0.15 -0.04 4.32 4.41 3csqA1 THR 124 HG23 -0.03 0.05 0.09 -0.04 1.22 1.29 3csqA1 PRO 125 HA -0.04 0.19 0.53 -0.51 4.44 4.61 3csqA1 PRO 125 HB2 -0.02 -0.03 -0.29 -0.04 2.28 1.90 3csqA1 PRO 125 HB3 0.01 0.08 -0.11 -0.04 2.02 1.95 3csqA1 PRO 125 HG2 -0.56 0.10 0.03 -0.04 2.03 1.57 3csqA1 PRO 125 HG3 -0.60 0.06 0.06 -0.04 2.03 1.51 3csqA1 PRO 125 HD2 -0.26 0.06 0.21 -0.04 3.68 3.64 3csqA1 PRO 125 HD3 -0.50 0.22 0.17 -0.04 3.65 3.51 3csqA1 ARG 126 H -0.02 0.14 -0.17 -0.55 8.46 7.85 3csqA1 ARG 126 HA 0.04 0.11 0.58 -0.75 4.34 4.32 3csqA1 ARG 126 HB2 0.02 0.08 0.06 -0.04 1.90 2.01 3csqA1 ARG 126 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 3csqA1 ARG 126 HG2 0.02 0.02 -0.29 -0.04 1.67 1.39 3csqA1 ARG 126 HG3 0.03 -0.07 -0.00 -0.04 1.67 1.58 3csqA1 ARG 126 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3csqA1 ARG 126 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 3csqA1 GLU 127 H 0.01 0.07 -0.17 -0.55 8.60 7.97 3csqA1 GLU 127 HA 0.04 0.06 0.32 -0.75 4.29 3.96 3csqA1 GLU 127 HB2 0.01 0.13 0.07 -0.04 2.09 2.27 3csqA1 GLU 127 HB3 0.04 0.06 -0.05 -0.04 1.99 1.99 3csqA1 GLU 127 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 3csqA1 GLU 127 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 3csqA1 LEU 128 H 0.05 0.52 -0.28 -0.55 8.37 8.12 3csqA1 LEU 128 HA 0.25 0.02 0.38 -0.75 4.35 4.25 3csqA1 LEU 128 HB2 0.05 0.12 -0.03 -0.04 1.64 1.73 3csqA1 LEU 128 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 3csqA1 LEU 128 HG -0.02 -0.05 -0.19 -0.04 1.64 1.34 3csqA1 LEU 128 HD13 -0.22 -0.01 -0.33 -0.04 0.93 0.33 3csqA1 LEU 128 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 3csqA1 ALA 129 H 0.12 0.50 -0.21 -0.55 8.40 8.27 3csqA1 ALA 129 HA 0.17 0.16 0.50 -0.75 4.34 4.42 3csqA1 ALA 129 HB3 0.09 -0.00 0.08 -0.04 1.41 1.53 3csqA1 MET 130 H 0.10 0.48 -0.17 -0.55 8.47 8.33 3csqA1 MET 130 HA 0.06 0.04 0.53 -0.75 4.52 4.39 3csqA1 MET 130 HB2 0.05 0.13 0.09 -0.04 2.15 2.38 3csqA1 MET 130 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 3csqA1 MET 130 HG2 0.05 0.21 0.05 -0.04 2.63 2.90 3csqA1 MET 130 HG3 0.03 -0.03 0.00 -0.04 2.56 2.52 3csqA1 MET 130 HE3 0.02 0.01 -0.13 -0.04 2.10 1.96 3csqA1 ILE 131 H 0.17 0.35 -0.19 -0.55 8.25 8.04 3csqA1 ILE 131 HA 0.04 0.06 0.53 -0.75 4.18 4.06 3csqA1 ILE 131 HB 0.37 0.05 0.11 -0.04 1.89 2.38 3csqA1 ILE 131 HG12 0.11 -0.00 -0.00 -0.04 1.49 1.55 3csqA1 ILE 131 HG13 0.12 0.16 -0.00 -0.04 1.21 1.44 3csqA1 ILE 131 HG23 0.35 -0.02 -0.17 -0.04 0.93 1.05 3csqA1 ILE 131 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.85 3csqA1 PHE 132 H 0.33 0.66 -0.12 -0.55 8.34 8.66 3csqA1 PHE 132 HA -0.23 -0.02 0.41 -0.75 4.62 4.02 3csqA1 PHE 132 HB2 0.05 0.08 0.06 -0.04 3.15 3.30 3csqA1 PHE 132 HB3 0.02 0.15 0.13 -0.04 3.06 3.33 3csqA1 PHE 132 HD2 -0.32 0.02 -0.12 -0.04 7.28 6.82 3csqA1 PHE 132 HE2 -0.18 0.02 -0.05 -0.04 7.38 7.13 3csqA1 PHE 132 HZ -0.99 0.00 -0.06 -0.04 7.32 6.24 3csqA1 LEU 133 H 0.14 0.63 -0.11 -0.55 8.37 8.50 3csqA1 LEU 133 HA 0.05 -0.02 0.40 -0.75 4.35 4.02 3csqA1 LEU 133 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 3csqA1 LEU 133 HB3 0.02 0.09 0.20 -0.04 1.64 1.91 3csqA1 LEU 133 HG -0.02 0.05 -0.14 -0.04 1.64 1.48 3csqA1 LEU 133 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 3csqA1 LEU 133 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 3csqA1 ALA 134 H -0.09 0.47 -0.19 -0.55 8.40 8.04 3csqA1 ALA 134 HA -0.14 0.04 0.26 -0.75 4.34 3.75 3csqA1 ALA 134 HB3 -0.12 0.00 0.10 -0.04 1.41 1.35 3csqA1 SER 135 H -0.52 0.27 -0.36 -0.55 8.46 7.30 3csqA1 SER 135 HA -0.63 0.17 0.58 -0.75 4.49 3.87 3csqA1 SER 135 HB2 -2.17 -0.01 0.09 -0.04 3.95 1.83 3csqA1 SER 135 HB3 -2.32 -0.03 0.05 -0.04 3.93 1.59 3csqA1 TYR 136 H -0.77 0.62 0.17 -0.55 8.29 7.76 3csqA1 TYR 136 HA -0.58 0.10 0.65 -0.75 4.56 3.97 3csqA1 TYR 136 HB2 -1.14 -0.11 0.06 -0.04 3.06 1.83 3csqA1 TYR 136 HB3 -1.50 0.06 0.14 -0.04 2.98 1.64 3csqA1 TYR 136 HD2 -0.43 0.01 -0.22 -0.04 7.15 6.47 3csqA1 TYR 136 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 3csqA1 GLU 137 H -0.23 0.23 0.15 -0.55 8.60 8.20 3csqA1 GLU 137 HA -0.04 0.09 0.47 -0.75 4.29 4.05 3csqA1 GLU 137 HB2 -0.02 0.04 0.21 -0.04 2.09 2.28 3csqA1 GLU 137 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.83 3csqA1 GLU 137 HG2 0.19 -0.08 -0.03 -0.04 2.34 2.38 3csqA1 GLU 137 HG3 0.10 -0.06 -0.01 -0.04 2.34 2.33 3csqA1 ARG 138 H -0.17 0.50 -0.02 -0.55 8.46 8.21 3csqA1 ARG 138 HA -0.13 0.07 0.27 -0.75 4.34 3.79 3csqA1 ARG 138 HB2 -0.14 0.14 -0.20 -0.04 1.90 1.66 3csqA1 ARG 138 HB3 -0.11 -0.09 0.09 -0.04 1.80 1.64 3csqA1 ARG 138 HG2 -0.22 0.30 -0.01 -0.04 1.67 1.69 3csqA1 ARG 138 HG3 -0.28 -0.02 -0.61 -0.04 1.67 0.73 3csqA1 ARG 138 HD2 -0.14 -0.09 -0.01 -0.04 3.22 2.93 3csqA1 ARG 138 HD3 -0.22 -0.03 0.01 -0.04 3.22 2.95 3csqA1 PRO 139 HA -0.03 0.11 0.26 -0.51 4.44 4.27 3csqA1 PRO 139 HB2 -0.02 -0.10 -0.05 -0.04 2.28 2.07 3csqA1 PRO 139 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 3csqA1 PRO 139 HG2 -0.03 0.00 -0.31 -0.04 2.03 1.65 3csqA1 PRO 139 HG3 -0.02 -0.02 -0.04 -0.04 2.03 1.91 3csqA1 PRO 139 HD2 -0.06 0.07 -0.02 -0.04 3.68 3.62 3csqA1 PRO 139 HD3 -0.06 0.12 0.01 -0.04 3.65 3.68 3csqA1 ALA 140 H -0.02 0.11 0.14 -0.55 8.40 8.09 3csqA1 ALA 140 HA -0.02 0.13 0.57 -0.75 4.34 4.27 3csqA1 ALA 140 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3csqA1 ASN 141 H -0.01 0.07 -0.21 -0.55 8.53 7.83 3csqA1 ASN 141 HA -0.01 0.21 0.82 -0.75 4.76 5.03 3csqA1 ASN 141 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.84 3csqA1 ASN 141 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 3csqA1 ASN 141 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 3csqA1 ASN 141 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 3csqA1 PRO 142 HA -0.02 0.15 0.25 -0.51 4.44 4.31 3csqA1 PRO 142 HB2 -0.02 -0.04 -0.05 -0.04 2.28 2.12 3csqA1 PRO 142 HB3 -0.03 0.10 0.00 -0.04 2.02 2.05 3csqA1 PRO 142 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 3csqA1 PRO 142 HG3 -0.02 0.17 -0.04 -0.04 2.03 2.09 3csqA1 PRO 142 HD2 -0.01 0.01 0.11 -0.04 3.68 3.74 3csqA1 PRO 142 HD3 -0.02 0.31 0.20 -0.04 3.65 4.11 3csqA1 ASN 143 H -0.01 0.13 -0.43 -0.55 8.53 7.67 3csqA1 ASN 143 HA -0.00 0.11 0.55 -0.75 4.76 4.65 3csqA1 ASN 143 HB2 -0.01 0.01 0.15 -0.04 2.88 2.99 3csqA1 ASN 143 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.83 3csqA1 ASN 143 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 3csqA1 ASN 143 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 3csqA1 GLN 144 H 0.00 0.36 -0.02 -0.55 8.47 8.27 3csqA1 GLN 144 HA -0.00 0.18 0.83 -0.75 4.36 4.62 3csqA1 GLN 144 HB2 0.01 0.06 0.07 -0.04 2.15 2.24 3csqA1 GLN 144 HB3 0.01 -0.09 0.12 -0.04 2.02 2.01 3csqA1 GLN 144 HG2 -0.00 0.04 -0.16 -0.04 2.40 2.24 3csqA1 GLN 144 HG3 -0.00 0.02 -0.57 -0.04 2.39 1.80 3csqA1 GLN 144 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 3csqA1 GLN 144 HE22 -0.01 0.68 0.07 -0.04 7.69 8.39 3csqA1 PRO 145 HA 0.01 0.08 0.31 -0.51 4.44 4.34 3csqA1 PRO 145 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3csqA1 PRO 145 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 3csqA1 PRO 145 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 3csqA1 PRO 145 HG3 -0.00 0.10 0.01 -0.04 2.03 2.09 3csqA1 PRO 145 HD2 -0.00 0.23 -0.03 -0.04 3.68 3.84 3csqA1 PRO 145 HD3 -0.00 0.11 -0.15 -0.04 3.65 3.57 3csqA1 GLU 146 H -0.00 0.18 -0.43 -0.55 8.60 7.81 3csqA1 GLU 146 HA -0.01 0.04 0.45 -0.75 4.29 4.02 3csqA1 GLU 146 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 3csqA1 GLU 146 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 3csqA1 GLU 146 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 3csqA1 GLU 146 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.30 3csqA1 ARG 147 H 0.02 0.57 -0.21 -0.55 8.46 8.29 3csqA1 ARG 147 HA 0.05 0.17 0.31 -0.75 4.34 4.11 3csqA1 ARG 147 HB2 0.04 0.06 0.00 -0.04 1.90 1.97 3csqA1 ARG 147 HB3 0.05 -0.03 -0.16 -0.04 1.80 1.62 3csqA1 ARG 147 HG2 0.03 0.06 0.01 -0.04 1.67 1.73 3csqA1 ARG 147 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 3csqA1 ARG 147 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 3csqA1 ARG 147 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 3csqA1 GLY 148 H 0.03 0.29 -0.34 -0.55 8.43 7.87 3csqA1 GLY 148 HA2 0.06 0.08 0.54 -0.51 4.01 4.18 3csqA1 GLY 148 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 3csqA1 ASP 149 H 0.02 0.36 -0.01 -0.55 8.40 8.23 3csqA1 ASP 149 HA 0.02 0.02 0.39 -0.75 4.63 4.31 3csqA1 ASP 149 HB2 -0.02 0.08 0.11 -0.04 2.71 2.83 3csqA1 ASP 149 HB3 -0.02 0.01 0.02 -0.04 2.70 2.66 3csqA1 GLN 150 H 0.01 0.65 -0.13 -0.55 8.47 8.46 3csqA1 GLN 150 HA -0.13 0.02 0.45 -0.75 4.36 3.94 3csqA1 GLN 150 HB2 0.09 0.10 0.17 -0.04 2.15 2.46 3csqA1 GLN 150 HB3 0.17 -0.03 0.02 -0.04 2.02 2.15 3csqA1 GLN 150 HG2 -0.09 -0.05 0.00 -0.04 2.40 2.22 3csqA1 GLN 150 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.36 3csqA1 GLN 150 HE21 -0.01 0.00 -0.11 -0.04 6.97 6.81 3csqA1 GLN 150 HE22 -0.05 -0.04 -0.06 -0.04 7.69 7.50 3csqA1 ALA 151 H 0.11 0.42 -0.25 -0.55 8.40 8.13 3csqA1 ALA 151 HA 0.29 0.12 0.42 -0.75 4.34 4.42 3csqA1 ALA 151 HB3 0.11 0.01 -0.00 -0.04 1.41 1.49 3csqA1 GLU 152 H 0.08 0.61 -0.12 -0.55 8.60 8.63 3csqA1 GLU 152 HA 0.12 -0.03 0.41 -0.75 4.29 4.04 3csqA1 GLU 152 HB2 0.06 0.15 0.11 -0.04 2.09 2.36 3csqA1 GLU 152 HB3 0.07 -0.00 0.06 -0.04 1.99 2.07 3csqA1 GLU 152 HG2 0.03 0.07 0.03 -0.04 2.34 2.44 3csqA1 GLU 152 HG3 0.03 0.00 0.02 -0.04 2.34 2.34 3csqA1 TYR 153 H 0.10 0.41 -0.38 -0.55 8.29 7.86 3csqA1 TYR 153 HA -0.09 0.03 0.51 -0.75 4.56 4.26 3csqA1 TYR 153 HB2 -0.20 -0.01 0.08 -0.04 3.06 2.89 3csqA1 TYR 153 HB3 -0.43 0.08 0.17 -0.04 2.98 2.76 3csqA1 TYR 153 HD2 -0.86 0.03 -0.15 -0.04 7.15 6.13 3csqA1 TYR 153 HE2 -0.55 -0.01 -0.05 -0.04 6.85 6.20 3csqA1 TRP 154 H 0.18 0.56 -0.06 -0.55 7.97 8.09 3csqA1 TRP 154 HA 0.05 0.01 0.41 -0.75 4.62 4.34 3csqA1 TRP 154 HB2 0.11 0.09 0.15 -0.04 3.23 3.53 3csqA1 TRP 154 HB3 0.08 -0.04 0.02 -0.04 3.23 3.25 3csqA1 TRP 154 HD1 0.07 -0.01 -0.30 -0.04 7.22 6.95 3csqA1 TRP 154 HE1 0.03 -0.04 -0.14 -0.04 10.20 10.01 3csqA1 TRP 154 HE3 0.09 0.02 -0.06 -0.04 7.59 7.60 3csqA1 TRP 154 HZ2 0.02 -0.03 -0.12 -0.04 7.44 7.26 3csqA1 TRP 154 HZ3 0.12 0.01 -0.03 -0.04 7.13 7.19 3csqA1 TRP 154 HH2 0.08 -0.00 -0.14 -0.04 7.19 7.08 3csqA1 TYR 155 H 0.33 0.48 -0.15 -0.55 8.29 8.41 3csqA1 TYR 155 HA 0.10 0.04 0.48 -0.75 4.56 4.42 3csqA1 TYR 155 HB2 0.09 -0.03 0.10 -0.04 3.06 3.18 3csqA1 TYR 155 HB3 0.04 0.14 0.12 -0.04 2.98 3.24 3csqA1 TYR 155 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 3csqA1 TYR 155 HE2 0.04 -0.07 -0.04 -0.04 6.85 6.73 3csqA1 LYS 156 H 0.02 0.30 -0.27 -0.55 8.42 7.92 3csqA1 LYS 156 HA -0.15 0.09 0.54 -0.75 4.32 4.06 3csqA1 LYS 156 HB2 -0.06 0.12 0.18 -0.04 1.87 2.08 3csqA1 LYS 156 HB3 -0.19 -0.01 -0.01 -0.04 1.79 1.54 3csqA1 LYS 156 HG2 -0.05 -0.07 0.02 -0.04 1.46 1.32 3csqA1 LYS 156 HG3 -0.07 0.01 0.07 -0.04 1.46 1.43 3csqA1 LYS 156 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 3csqA1 LYS 156 HD3 0.08 0.00 -0.08 -0.04 1.68 1.64 3csqA1 LYS 156 HE2 0.12 -0.07 0.00 -0.04 2.99 3.00 3csqA1 LYS 156 HE3 0.07 0.07 0.01 -0.04 2.99 3.09 3csqA1 ASN 157 H -0.14 0.26 -0.14 -0.55 8.53 7.96 3csqA1 ASN 157 HA -0.15 0.16 0.62 -0.75 4.76 4.64 3csqA1 ASN 157 HB2 -0.53 0.12 0.09 -0.04 2.88 2.51 3csqA1 ASN 157 HB3 -0.18 -0.09 0.07 -0.04 2.79 2.55 3csqA1 ASN 157 HD21 -0.87 -0.09 -0.01 -0.04 7.03 6.02 3csqA1 ASN 157 HD22 -1.65 0.31 0.10 -0.04 7.74 6.46 3csqA1 LEU 158 H 0.04 0.38 -0.13 -0.55 8.37 8.11 3csqA1 LEU 158 HA 0.08 0.06 0.95 -0.75 4.35 4.69 3csqA1 LEU 158 HB2 0.08 0.08 0.05 -0.04 1.64 1.82 3csqA1 LEU 158 HB3 0.07 -0.09 0.05 -0.04 1.64 1.62 3csqA1 LEU 158 HG 0.39 0.14 0.05 -0.04 1.64 2.17 3csqA1 LEU 158 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3csqA1 LEU 158 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 3csqA1 SER 159 H 0.03 0.06 0.06 -0.55 8.46 8.05 3csqA1 SER 159 HA 0.01 0.03 0.21 -0.75 4.49 3.98 3csqA1 SER 159 HB2 0.02 -0.06 -0.19 -0.04 3.95 3.68 3csqA1 SER 159 HB3 0.00 0.11 -0.19 -0.04 3.93 3.81 3csqA1 LEU 166 HA 0.10 -0.03 0.26 -0.75 4.35 3.92 3csqA1 LEU 166 HB2 0.33 -0.01 0.03 -0.04 1.64 1.94 3csqA1 LEU 166 HB3 -0.08 -0.02 -0.18 -0.04 1.64 1.32 3csqA1 LEU 166 HG -0.15 -0.02 -0.28 -0.04 1.64 1.15 3csqA1 LEU 166 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3csqA1 LEU 166 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 3csqA1 GLN 167 H 0.08 0.12 0.17 -0.55 8.47 8.29 3csqA1 GLN 167 HA 0.19 0.12 0.88 -0.75 4.36 4.80 3csqA1 GLN 167 HB2 0.08 -0.07 0.16 -0.04 2.15 2.28 3csqA1 GLN 167 HB3 0.09 0.15 -0.00 -0.04 2.02 2.21 3csqA1 GLN 167 HG2 0.09 0.06 0.09 -0.04 2.40 2.60 3csqA1 GLN 167 HG3 0.09 0.09 0.03 -0.04 2.39 2.55 3csqA1 GLN 167 HE21 0.06 -0.17 0.09 -0.04 6.97 6.90 3csqA1 GLN 167 HE22 0.06 0.14 0.03 -0.04 7.69 7.88 3csqA1 LEU 168 H 0.23 0.13 0.07 -0.55 8.37 8.25 3csqA1 LEU 168 HA -0.05 0.21 0.72 -0.75 4.35 4.48 3csqA1 LEU 168 HB2 0.34 -0.03 -0.06 -0.04 1.64 1.85 3csqA1 LEU 168 HB3 0.19 -0.03 0.06 -0.04 1.64 1.82 3csqA1 LEU 168 HG 0.11 0.10 -0.41 -0.04 1.64 1.40 3csqA1 LEU 168 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 3csqA1 LEU 168 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.93 3csqA1 ALA 169 H -0.02 0.64 0.26 -0.55 8.40 8.73 3csqA1 ALA 169 HA 0.12 0.24 0.59 -0.75 4.34 4.53 3csqA1 ALA 169 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 3csqA1 GLN 170 H 0.13 0.52 0.34 -0.55 8.47 8.92 3csqA1 GLN 170 HA 0.19 0.03 0.79 -0.75 4.36 4.61 3csqA1 GLN 170 HB2 0.08 -0.03 0.00 -0.04 2.15 2.17 3csqA1 GLN 170 HB3 0.05 0.00 0.08 -0.04 2.02 2.10 3csqA1 GLN 170 HG2 0.02 -0.07 -0.12 -0.04 2.40 2.19 3csqA1 GLN 170 HG3 0.05 0.29 -0.35 -0.04 2.39 2.35 3csqA1 GLN 170 HE21 0.09 0.06 -0.08 -0.04 6.97 7.01 3csqA1 GLN 170 HE22 0.10 0.09 -0.09 -0.04 7.69 7.76 3csqA1 PHE 171 H 0.31 0.66 0.17 -0.55 8.34 8.92 3csqA1 PHE 171 HA -0.13 -0.02 0.38 -0.75 4.62 4.10 3csqA1 PHE 171 HB2 0.15 0.03 -0.14 -0.04 3.15 3.14 3csqA1 PHE 171 HB3 -0.01 0.07 0.02 -0.04 3.06 3.10 3csqA1 PHE 171 HD2 0.01 0.19 -0.10 -0.04 7.28 7.34 3csqA1 PHE 171 HE2 -0.16 0.05 -0.07 -0.04 7.38 7.15 3csqA1 PHE 171 HZ -1.91 -0.04 -0.05 -0.04 7.32 5.28 3csqA1 PRO 172 HA -0.33 0.23 0.37 -0.51 4.44 4.20 3csqA1 PRO 172 HB2 -1.24 -0.06 -0.01 -0.04 2.28 0.92 3csqA1 PRO 172 HB3 -0.68 0.02 0.04 -0.04 2.02 1.36 3csqA1 PRO 172 HG2 -1.14 -0.06 0.01 -0.04 2.03 0.80 3csqA1 PRO 172 HG3 -0.77 0.11 0.08 -0.04 2.03 1.41 3csqA1 PRO 172 HD2 -1.49 -0.01 0.15 -0.04 3.68 2.29 3csqA1 PRO 172 HD3 -0.99 0.16 0.20 -0.04 3.65 2.98 3csqA1 MET 173 H -0.71 0.09 -0.33 -0.55 8.47 6.97 3csqA1 MET 173 HA -0.01 0.22 0.91 -0.75 4.52 4.89 3csqA1 MET 173 HB2 -0.29 -0.06 -0.10 -0.04 2.15 1.65 3csqA1 MET 173 HB3 0.19 0.12 0.01 -0.04 2.03 2.31 3csqA1 MET 173 HG2 0.30 -0.22 0.13 -0.04 2.63 2.80 3csqA1 MET 173 HG3 0.21 0.27 0.03 -0.04 2.56 3.03 3csqA1 MET 173 HE3 0.34 -0.02 -0.23 -0.04 2.10 2.16 3csqA1 ASP 174 H 0.23 0.17 0.18 -0.55 8.40 8.43 3csqA1 ASP 174 HA 0.09 0.19 0.42 -0.75 4.63 4.57 3csqA1 ASP 174 HB2 0.37 -0.04 0.15 -0.04 2.71 3.15 3csqA1 ASP 174 HB3 0.15 -0.04 -0.06 -0.04 2.70 2.71 3csqA1 ILE 175 H 0.13 0.18 -0.27 -0.55 8.25 7.75 3csqA1 ILE 175 HA -0.02 0.27 0.89 -0.75 4.18 4.57 3csqA1 ILE 175 HB -0.05 0.04 -0.04 -0.04 1.89 1.80 3csqA1 ILE 175 HG12 -0.23 -0.11 -0.05 -0.04 1.49 1.06 3csqA1 ILE 175 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.07 3csqA1 ILE 175 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 3csqA1 ILE 175 HD13 -0.16 -0.04 -0.26 -0.04 0.88 0.38 3csqA1 ILE 176 H -0.13 0.56 0.19 -0.55 8.25 8.31 3csqA1 ILE 176 HA 0.01 0.16 0.69 -0.75 4.18 4.28 3csqA1 ILE 176 HB -0.53 -0.04 0.05 -0.04 1.89 1.33 3csqA1 ILE 176 HG12 -1.07 0.04 -0.04 -0.04 1.49 0.38 3csqA1 ILE 176 HG13 -0.66 0.06 -0.42 -0.04 1.21 0.14 3csqA1 ILE 176 HG23 -0.40 -0.02 -0.22 -0.04 0.93 0.24 3csqA1 ILE 176 HD13 -2.13 -0.00 -0.12 -0.04 0.88 -1.41 3csqA1 ASN 177 H 0.24 0.28 -0.03 -0.55 8.53 8.47 3csqA1 ASN 177 HA 0.03 0.07 0.76 -0.75 4.76 4.87 3csqA1 ASN 177 HB2 0.01 -0.04 -0.15 -0.04 2.88 2.67 3csqA1 ASN 177 HB3 0.06 0.20 0.11 -0.04 2.79 3.11 3csqA1 ASN 177 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 3csqA1 ASN 177 HD22 0.00 0.07 -0.10 -0.04 7.74 7.67 3csqA1 ILE 178 H 0.05 0.76 0.28 -0.55 8.25 8.79 3csqA1 ILE 178 HA -0.07 0.22 0.57 -0.75 4.18 4.15 3csqA1 ILE 178 HB 0.03 -0.04 -0.03 -0.04 1.89 1.81 3csqA1 ILE 178 HG12 -0.22 0.06 -0.08 -0.04 1.49 1.20 3csqA1 ILE 178 HG13 0.14 -0.01 0.06 -0.04 1.21 1.36 3csqA1 ILE 178 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 3csqA1 ILE 178 HD13 0.48 -0.04 -0.14 -0.04 0.88 1.13 3csqA1 SER 179 H -0.04 0.44 0.27 -0.55 8.46 8.58 3csqA1 SER 179 HA -0.03 0.16 0.83 -0.75 4.49 4.70 3csqA1 SER 179 HB2 -0.10 -0.01 0.02 -0.04 3.95 3.82 3csqA1 SER 179 HB3 -0.03 0.03 -0.00 -0.04 3.93 3.88 3csqA1 GLN 180 H -0.06 0.29 0.10 -0.55 8.47 8.26 3csqA1 GLN 180 HA -0.03 0.06 0.50 -0.75 4.36 4.14 3csqA1 GLN 180 HB2 -0.12 0.13 -0.03 -0.04 2.15 2.10 3csqA1 GLN 180 HB3 -0.15 -0.05 0.05 -0.04 2.02 1.83 3csqA1 GLN 180 HG2 -0.23 0.23 -0.26 -0.04 2.40 2.10 3csqA1 GLN 180 HG3 -0.09 -0.09 0.05 -0.04 2.39 2.22 3csqA1 GLN 180 HE21 -0.18 0.02 -0.12 -0.04 6.97 6.65 3csqA1 GLN 180 HE22 -0.36 0.05 -0.09 -0.04 7.69 7.25 3csqA1 GLY 181 H 0.07 0.11 0.06 -0.55 8.43 8.12 3csqA1 GLY 181 HA2 0.17 0.10 0.60 -0.51 4.01 4.37 3csqA1 GLY 181 HA3 0.25 0.04 0.36 -0.51 4.01 4.15 3csqA1 GLU 182 H 0.27 0.02 0.15 -0.55 8.60 8.50 3csqA1 GLU 182 HA 0.06 0.17 0.56 -0.75 4.29 4.33 3csqA1 GLU 182 HB2 0.16 -0.05 0.11 -0.04 2.09 2.26 3csqA1 GLU 182 HB3 0.05 0.13 0.17 -0.04 1.99 2.30 3csqA1 GLU 182 HG2 -0.08 0.02 0.05 -0.04 2.34 2.29 3csqA1 GLU 182 HG3 -0.09 -0.07 0.09 -0.04 2.34 2.23 3csqA1 ASN 183 H 0.09 0.50 0.31 -0.55 8.53 8.88 3csqA1 ASN 183 HA 0.10 0.12 0.23 -0.75 4.76 4.46 3csqA1 ASN 183 HB2 0.08 0.12 -0.09 -0.04 2.88 2.95 3csqA1 ASN 183 HB3 0.06 -0.05 0.19 -0.04 2.79 2.95 3csqA1 ASN 183 HD21 0.04 0.02 -0.09 -0.04 7.03 6.95 3csqA1 ASN 183 HD22 0.07 -0.00 -0.17 -0.04 7.74 7.60 3csqA1 GLY 184 H 0.20 0.42 -0.51 -0.55 8.43 7.99 3csqA1 GLY 184 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 3csqA1 GLY 184 HA3 0.03 0.01 0.19 -0.51 4.01 3.74 3csqA1 SER 185 H 0.04 0.13 0.16 -0.55 8.46 8.25 3csqA1 SER 185 HA 0.04 0.14 0.27 -0.75 4.49 4.19 3csqA1 SER 185 HB2 0.06 -0.04 0.14 -0.04 3.95 4.06 3csqA1 SER 185 HB3 0.06 0.04 0.01 -0.04 3.93 4.00 3csqA1 PHE 186 H 0.13 0.02 -0.10 -0.55 8.34 7.84 3csqA1 PHE 186 HA -0.01 0.14 0.40 -0.75 4.62 4.39 3csqA1 PHE 186 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 3csqA1 PHE 186 HB3 -0.07 -0.04 0.05 -0.04 3.06 2.95 3csqA1 PHE 186 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 3csqA1 PHE 186 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3csqA1 PHE 186 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3csqA1 SER 187 H -0.02 -0.07 -0.16 -0.55 8.46 7.67 3csqA1 SER 187 HA -0.10 0.20 0.71 -0.75 4.49 4.54 3csqA1 SER 187 HB2 0.07 0.00 0.13 -0.04 3.95 4.11 3csqA1 SER 187 HB3 -0.21 0.09 -0.25 -0.04 3.93 3.52 3csqA1 HIS 188 H 0.07 0.23 -0.08 -0.55 8.41 8.09 3csqA1 HIS 188 HA 0.10 0.32 0.96 -0.75 4.63 5.26 3csqA1 HIS 188 HB2 0.07 -0.08 0.06 -0.04 3.26 3.28 3csqA1 HIS 188 HB3 0.06 -0.11 0.19 -0.04 3.20 3.29 3csqA1 HIS 188 HD2 0.25 0.28 -0.62 -0.04 6.97 6.84 3csqA1 HIS 188 HE1 0.03 -0.13 -0.18 -0.04 7.75 7.42 3csqA1 LYS 189 H 0.08 0.11 -0.21 -0.55 8.42 7.85 3csqA1 LYS 189 HA 0.07 0.04 0.24 -0.75 4.32 3.91 3csqA1 LYS 189 HB2 0.03 -0.08 0.02 -0.04 1.87 1.79 3csqA1 LYS 189 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3csqA1 LYS 189 HG2 0.03 0.01 -0.04 -0.04 1.46 1.41 3csqA1 LYS 189 HG3 0.03 0.07 -0.04 -0.04 1.46 1.48 3csqA1 LYS 189 HD2 0.00 0.14 0.04 -0.04 1.69 1.83 3csqA1 LYS 189 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 3csqA1 LYS 189 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 3csqA1 LYS 189 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 3csqA1 GLY 190 H 0.04 0.11 0.22 -0.55 8.43 8.25 3csqA1 GLY 190 HA2 0.01 -0.01 0.38 -0.51 4.01 3.87 3csqA1 GLY 190 HA3 0.01 0.28 0.49 -0.51 4.01 4.28 3csqA1 THR 191 H 0.04 0.42 -0.14 -0.55 8.28 8.05 3csqA1 THR 191 HA -0.05 0.24 0.82 -0.75 4.39 4.64 3csqA1 THR 191 HB -0.07 -0.09 0.05 -0.04 4.32 4.17 3csqA1 THR 191 HG23 0.05 0.11 -0.50 -0.04 1.22 0.85 3csqA1 LEU 192 H -0.14 0.20 0.13 -0.55 8.37 8.01 3csqA1 LEU 192 HA -0.10 0.12 0.90 -0.75 4.35 4.52 3csqA1 LEU 192 HB2 -0.24 0.05 0.10 -0.04 1.64 1.51 3csqA1 LEU 192 HB3 -0.27 -0.08 0.18 -0.04 1.64 1.42 3csqA1 LEU 192 HG -0.21 0.02 -0.14 -0.04 1.64 1.27 3csqA1 LEU 192 HD13 -0.58 -0.04 -0.39 -0.04 0.93 -0.12 3csqA1 LEU 192 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.62 3csqA1 CYS 193 H -0.21 0.04 -0.22 -0.55 8.50 7.56 3csqA1 CYS 193 HA -0.35 0.22 0.79 -0.75 4.58 4.49 3csqA1 CYS 193 HB2 -1.12 -0.02 -0.04 -0.04 2.97 1.74 3csqA1 CYS 193 HB3 -1.04 0.04 0.02 -0.04 2.97 1.95 3csqA1 ILE 194 H -0.34 0.53 0.38 -0.55 8.25 8.27 3csqA1 ILE 194 HA -0.04 0.28 0.84 -0.75 4.18 4.50 3csqA1 ILE 194 HB -0.28 -0.03 0.08 -0.04 1.89 1.62 3csqA1 ILE 194 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.35 3csqA1 ILE 194 HG13 -0.08 0.07 -0.64 -0.04 1.21 0.52 3csqA1 ILE 194 HG23 -0.65 -0.00 -0.13 -0.04 0.93 0.10 3csqA1 ILE 194 HD13 0.21 -0.03 -0.01 -0.04 0.88 1.01 3csqA1 ASP 195 H 0.08 0.61 0.31 -0.55 8.40 8.84 3csqA1 ASP 195 HA 0.18 0.26 0.95 -0.75 4.63 5.27 3csqA1 ASP 195 HB2 -0.03 -0.16 0.19 -0.04 2.71 2.67 3csqA1 ASP 195 HB3 -0.07 0.07 -0.05 -0.04 2.70 2.61 3csqA1 PHE 196 H 0.33 0.70 0.38 -0.55 8.34 9.19 3csqA1 PHE 196 HA 0.12 0.17 1.01 -0.75 4.62 5.16 3csqA1 PHE 196 HB2 0.29 0.01 0.10 -0.04 3.15 3.50 3csqA1 PHE 196 HB3 0.26 0.07 -0.02 -0.04 3.06 3.33 3csqA1 PHE 196 HD2 -0.42 0.01 -0.05 -0.04 7.28 6.78 3csqA1 PHE 196 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 3csqA1 PHE 196 HZ 0.50 -0.05 -0.06 -0.04 7.32 7.66 3csqA1 VAL 197 H 0.23 0.70 0.36 -0.55 8.24 8.98 3csqA1 VAL 197 HA 0.29 0.10 1.06 -0.75 4.13 4.83 3csqA1 VAL 197 HB 0.13 0.02 0.12 -0.04 2.12 2.35 3csqA1 VAL 197 HG13 0.13 -0.00 -0.09 -0.04 0.97 0.97 3csqA1 VAL 197 HG23 0.06 0.06 -0.06 -0.04 0.95 0.97 3csqA1 GLY 198 H 0.15 0.11 0.08 -0.55 8.43 8.22 3csqA1 GLY 198 HA2 -0.26 0.12 0.54 -0.51 4.01 3.91 3csqA1 GLY 198 HA3 -0.10 0.01 0.36 -0.51 4.01 3.77 3csqA1 LYS 199 H -1.40 0.11 0.13 -0.55 8.42 6.71 3csqA1 LYS 199 HA -0.15 0.13 0.61 -0.75 4.32 4.16 3csqA1 LYS 199 HB2 -0.30 -0.03 0.13 -0.04 1.87 1.63 3csqA1 LYS 199 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 3csqA1 LYS 199 HG2 -0.07 0.02 0.04 -0.04 1.46 1.41 3csqA1 LYS 199 HG3 -0.24 -0.02 -0.01 -0.04 1.46 1.14 3csqA1 LYS 199 HD2 0.13 -0.01 0.02 -0.04 1.69 1.79 3csqA1 LYS 199 HD3 0.07 0.01 0.00 -0.04 1.68 1.71 3csqA1 LYS 199 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.95 3csqA1 LYS 199 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3csqA1 THR 200 H 0.06 0.09 -0.08 -0.55 8.28 7.80 3csqA1 THR 200 HA 0.06 0.17 0.60 -0.75 4.39 4.46 3csqA1 THR 200 HB 0.09 -0.04 0.10 -0.04 4.32 4.43 3csqA1 THR 200 HG23 0.10 -0.01 -0.21 -0.04 1.22 1.05 3csqA1 GLU 201 H 0.08 0.11 0.06 -0.55 8.60 8.31 3csqA1 GLU 201 HA 0.12 0.03 0.51 -0.75 4.29 4.20 3csqA1 GLU 201 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 3csqA1 GLU 201 HB3 0.07 0.02 0.00 -0.04 1.99 2.05 3csqA1 GLU 201 HG2 0.07 -0.01 0.04 -0.04 2.34 2.40 3csqA1 GLU 201 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 3csqA1 LYS 202 H 0.13 0.07 -0.04 -0.55 8.42 8.02 3csqA1 LYS 202 HA 0.13 0.27 0.28 -0.75 4.32 4.24 3csqA1 LYS 202 HB2 0.03 0.08 0.08 -0.04 1.87 2.02 3csqA1 LYS 202 HB3 -0.05 0.02 0.11 -0.04 1.79 1.83 3csqA1 LYS 202 HG2 0.04 -0.18 -0.19 -0.04 1.46 1.09 3csqA1 LYS 202 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.35 3csqA1 LYS 202 HD2 -0.03 0.07 0.08 -0.04 1.69 1.77 3csqA1 LYS 202 HD3 0.05 0.01 0.11 -0.04 1.68 1.80 3csqA1 LYS 202 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 3csqA1 LYS 202 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.94 3csqA1 TYR 203 H 0.25 -0.02 0.02 -0.55 8.29 7.99 3csqA1 TYR 203 HA 0.05 0.22 0.67 -0.75 4.56 4.75 3csqA1 TYR 203 HB2 0.08 0.20 -0.00 -0.04 3.06 3.30 3csqA1 TYR 203 HB3 0.10 -0.07 0.11 -0.04 2.98 3.07 3csqA1 TYR 203 HD2 0.04 0.05 -0.04 -0.04 7.15 7.17 3csqA1 TYR 203 HE2 0.04 -0.03 0.07 -0.04 6.85 6.88 3csqA1 PRO 204 HA -1.07 0.21 0.63 -0.51 4.44 3.70 3csqA1 PRO 204 HB2 -0.75 0.05 0.01 -0.04 2.28 1.55 3csqA1 PRO 204 HB3 -0.63 0.03 0.12 -0.04 2.02 1.49 3csqA1 PRO 204 HG2 -0.54 -0.01 0.13 -0.04 2.03 1.57 3csqA1 PRO 204 HG3 -0.35 0.04 0.10 -0.04 2.03 1.79 3csqA1 PRO 204 HD2 -1.66 -0.01 0.26 -0.04 3.68 2.24 3csqA1 PRO 204 HD3 -0.38 0.24 0.27 -0.04 3.65 3.74 3csqA1 TYR 205 H -1.33 0.75 0.42 -0.55 8.29 7.59 3csqA1 TYR 205 HA -0.50 0.23 0.46 -0.75 4.56 3.99 3csqA1 TYR 205 HB2 -0.98 -0.04 -0.16 -0.04 3.06 1.83 3csqA1 TYR 205 HB3 -0.74 0.01 -0.13 -0.04 2.98 2.08 3csqA1 TYR 205 HD2 -0.75 0.06 -0.38 -0.04 7.15 6.04 3csqA1 TYR 205 HE2 -0.41 0.03 -0.48 -0.04 6.85 5.95 3csqA1 TYR 206 H -0.20 0.53 0.25 -0.55 8.29 8.32 3csqA1 TYR 206 HA -0.24 0.06 0.84 -0.75 4.56 4.47 3csqA1 TYR 206 HB2 -0.18 0.12 -0.05 -0.04 3.06 2.90 3csqA1 TYR 206 HB3 -0.15 0.00 -0.24 -0.04 2.98 2.55 3csqA1 TYR 206 HD2 -0.16 0.14 -0.34 -0.04 7.15 6.76 3csqA1 TYR 206 HE2 -0.18 -0.03 -0.08 -0.04 6.85 6.52 3csqA1 ALA 207 H -0.04 0.69 0.08 -0.55 8.40 8.59 3csqA1 ALA 207 HA -0.17 0.06 0.31 -0.75 4.34 3.79 3csqA1 ALA 207 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 3csqA1 PRO 208 HA -0.06 0.24 0.56 -0.51 4.44 4.67 3csqA1 PRO 208 HB2 0.15 -0.12 -0.00 -0.04 2.28 2.26 3csqA1 PRO 208 HB3 -0.33 0.21 0.10 -0.04 2.02 1.96 3csqA1 PRO 208 HG2 -0.38 -0.00 -0.09 -0.04 2.03 1.52 3csqA1 PRO 208 HG3 -1.21 -0.02 -0.04 -0.04 2.03 0.72 3csqA1 PRO 208 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 3csqA1 PRO 208 HD3 -0.44 0.18 0.14 -0.04 3.65 3.49 3csqA1 CYS 209 H 0.08 0.28 -0.31 -0.55 8.50 8.00 3csqA1 CYS 209 HA 0.09 0.07 0.43 -0.75 4.58 4.41 3csqA1 CYS 209 HB2 0.13 -0.05 0.04 -0.04 2.97 3.05 3csqA1 CYS 209 HB3 0.12 0.23 -0.21 -0.04 2.97 3.06 3csqA1 ASP 210 H 0.11 0.14 0.16 -0.55 8.40 8.26 3csqA1 ASP 210 HA 0.10 0.19 0.61 -0.75 4.63 4.77 3csqA1 ASP 210 HB2 0.10 -0.06 0.20 -0.04 2.71 2.91 3csqA1 ASP 210 HB3 0.09 0.11 0.13 -0.04 2.70 2.99 3csqA1 CYS 211 H 0.14 0.65 0.45 -0.55 8.50 9.19 3csqA1 CYS 211 HA 0.20 0.11 0.88 -0.75 4.58 5.02 3csqA1 CYS 211 HB2 0.25 -0.05 -0.09 -0.04 2.97 3.04 3csqA1 CYS 211 HB3 0.51 0.00 -0.36 -0.04 2.97 3.08 3csqA1 THR 212 H 0.18 0.46 0.33 -0.55 8.28 8.69 3csqA1 THR 212 HA 0.20 0.32 1.11 -0.75 4.39 5.26 3csqA1 THR 212 HB -0.01 0.10 -0.01 -0.04 4.32 4.36 3csqA1 THR 212 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 3csqA1 CYS 213 H -0.24 0.69 0.20 -0.55 8.50 8.60 3csqA1 CYS 213 HA -1.10 0.19 0.74 -0.75 4.58 3.65 3csqA1 CYS 213 HB2 -1.81 0.03 0.01 -0.04 2.97 1.16 3csqA1 CYS 213 HB3 -0.53 -0.05 0.17 -0.04 2.97 2.52 3csqA1 VAL 214 H -0.42 0.70 0.44 -0.55 8.24 8.41 3csqA1 VAL 214 HA -0.11 0.17 0.82 -0.75 4.13 4.26 3csqA1 VAL 214 HB -0.01 -0.02 0.05 -0.04 2.12 2.11 3csqA1 VAL 214 HG13 -0.08 0.07 -0.14 -0.04 0.97 0.78 3csqA1 VAL 214 HG23 -0.18 -0.00 -0.30 -0.04 0.95 0.43 3csqA1 TRP 215 H -0.23 0.30 0.28 -0.55 7.97 7.77 3csqA1 TRP 215 HA -0.20 0.15 0.50 -0.75 4.62 4.32 3csqA1 TRP 215 HB2 -0.68 0.06 -0.19 -0.04 3.23 2.38 3csqA1 TRP 215 HB3 -0.48 -0.08 -0.08 -0.04 3.23 2.56 3csqA1 TRP 215 HD1 0.18 -0.07 -0.34 -0.04 7.22 6.95 3csqA1 TRP 215 HE1 0.16 -0.03 -0.05 -0.04 10.20 10.24 3csqA1 TRP 215 HE3 -0.03 0.26 0.18 -0.04 7.59 7.95 3csqA1 TRP 215 HZ2 0.09 -0.01 0.02 -0.04 7.44 7.49 3csqA1 TRP 215 HZ3 0.04 0.03 0.04 -0.04 7.13 7.20 3csqA1 TRP 215 HH2 0.05 0.01 0.02 -0.04 7.19 7.23 3csqA1 ARG 216 H -0.98 0.27 0.15 -0.55 8.46 7.36 3csqA1 ARG 216 HA -0.24 0.29 1.00 -0.75 4.34 4.64 3csqA1 ARG 216 HB2 -0.26 0.02 -0.03 -0.04 1.90 1.59 3csqA1 ARG 216 HB3 -0.37 -0.05 0.14 -0.04 1.80 1.49 3csqA1 ARG 216 HG2 -0.23 -0.13 -0.25 -0.04 1.67 1.02 3csqA1 ARG 216 HG3 -0.17 0.11 -0.04 -0.04 1.67 1.53 3csqA1 ARG 216 HD2 -0.13 0.13 0.09 -0.04 3.22 3.27 3csqA1 ARG 216 HD3 -0.17 -0.07 0.02 -0.04 3.22 2.97 3csqA1 GLY 217 H -0.67 0.84 0.22 -0.55 8.43 8.28 3csqA1 GLY 217 HA2 -0.24 0.15 1.00 -0.51 4.01 4.42 3csqA1 GLY 217 HA3 -0.92 0.00 0.36 -0.51 4.01 2.94 3csqA1 ASP 218 H -0.16 0.24 0.08 -0.55 8.40 8.01 3csqA1 ASP 218 HA -0.10 0.14 0.52 -0.75 4.63 4.44 3csqA1 ASP 218 HB2 -0.08 -0.02 0.13 -0.04 2.71 2.70 3csqA1 ASP 218 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 3csqA1 ALA 219 H -0.06 0.04 -0.00 -0.55 8.40 7.84 3csqA1 ALA 219 HA -0.02 0.12 0.33 -0.75 4.34 4.02 3csqA1 ALA 219 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 3csqA1 SER 220 H -0.02 -0.04 -0.31 -0.55 8.46 7.54 3csqA1 SER 220 HA 0.01 0.21 0.41 -0.75 4.49 4.37 3csqA1 SER 220 HB2 0.27 -0.06 -0.06 -0.04 3.95 4.06 3csqA1 SER 220 HB3 -0.08 0.06 0.04 -0.04 3.93 3.92 3csqA1 ALA 221 H -0.02 0.14 -0.50 -0.55 8.40 7.48 3csqA1 ALA 221 HA 0.01 0.04 0.37 -0.75 4.34 4.01 3csqA1 ALA 221 HB3 0.07 0.11 0.03 -0.04 1.41 1.58 3csqA1 TYR 222 H -0.15 0.30 0.10 -0.55 8.29 7.98 3csqA1 TYR 222 HA 0.23 0.38 1.07 -0.75 4.56 5.49 3csqA1 TYR 222 HB2 0.42 0.07 -0.09 -0.04 3.06 3.41 3csqA1 TYR 222 HB3 0.25 0.06 -0.18 -0.04 2.98 3.07 3csqA1 TYR 222 HD2 0.17 0.07 -0.37 -0.04 7.15 6.98 3csqA1 TYR 222 HE2 0.22 -0.02 -0.15 -0.04 6.85 6.86 3csqA1 LEU 223 H 0.43 0.54 0.35 -0.55 8.37 9.15 3csqA1 LEU 223 HA 0.02 0.19 0.98 -0.75 4.35 4.79 3csqA1 LEU 223 HB2 0.52 0.01 0.15 -0.04 1.64 2.28 3csqA1 LEU 223 HB3 -0.19 0.03 0.01 -0.04 1.64 1.44 3csqA1 LEU 223 HG 0.25 -0.00 -0.01 -0.04 1.64 1.83 3csqA1 LEU 223 HD13 -0.09 0.03 0.02 -0.04 0.93 0.85 3csqA1 LEU 223 HD23 0.17 -0.03 -0.17 -0.04 0.89 0.82 3csqA1 ALA 224 H -0.12 0.62 0.34 -0.55 8.40 8.69 3csqA1 ALA 224 HA 0.12 0.34 1.21 -0.75 4.34 5.26 3csqA1 ALA 224 HB3 -0.22 -0.03 0.02 -0.04 1.41 1.14 3csqA1 TRP 225 H -0.25 0.72 0.42 -0.55 7.97 8.31 3csqA1 TRP 225 HA -0.32 0.28 1.05 -0.75 4.62 4.88 3csqA1 TRP 225 HB2 -2.06 -0.04 -0.03 -0.04 3.23 1.05 3csqA1 TRP 225 HB3 -0.73 0.02 -0.10 -0.04 3.23 2.38 3csqA1 TRP 225 HD1 0.12 0.04 -0.24 -0.04 7.22 7.10 3csqA1 TRP 225 HE1 0.28 0.02 -0.14 -0.04 10.20 10.32 3csqA1 TRP 225 HE3 -0.06 -0.02 -0.46 -0.04 7.59 7.00 3csqA1 TRP 225 HZ2 0.38 0.06 -0.06 -0.04 7.44 7.78 3csqA1 TRP 225 HZ3 -0.14 0.06 -0.27 -0.04 7.13 6.73 3csqA1 TRP 225 HH2 -0.53 0.01 -0.15 -0.04 7.19 6.48 3csqA1 THR 226 H -0.10 0.52 0.36 -0.55 8.28 8.50 3csqA1 THR 226 HA -0.17 0.20 1.05 -0.75 4.39 4.72 3csqA1 THR 226 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 3csqA1 THR 226 HG23 0.02 0.14 -0.03 -0.04 1.22 1.30 3csqA1 SER 227 H 0.22 0.62 0.32 -0.55 8.46 9.07 3csqA1 SER 227 HA 0.30 0.11 0.67 -0.75 4.49 4.82 3csqA1 SER 227 HB2 0.26 0.02 0.13 -0.04 3.95 4.32 3csqA1 SER 227 HB3 0.48 -0.06 0.14 -0.04 3.93 4.44 3csqA1 ASP 228 H 0.18 0.52 0.25 -0.55 8.40 8.80 3csqA1 ASP 228 HA 0.15 0.08 0.46 -0.75 4.63 4.56 3csqA1 ASP 228 HB2 0.11 -0.05 0.03 -0.04 2.71 2.76 3csqA1 ASP 228 HB3 0.10 -0.00 -0.05 -0.04 2.70 2.71 3csqA1 LYS 229 H 0.13 0.09 -0.06 -0.55 8.42 8.03 3csqA1 LYS 229 HA 0.07 0.19 0.75 -0.75 4.32 4.57 3csqA1 LYS 229 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 3csqA1 LYS 229 HB3 -0.05 0.00 0.16 -0.04 1.79 1.86 3csqA1 LYS 229 HG2 0.07 -0.10 -0.25 -0.04 1.46 1.13 3csqA1 LYS 229 HG3 0.04 0.00 -0.02 -0.04 1.46 1.44 3csqA1 LYS 229 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 3csqA1 LYS 229 HD3 0.09 0.10 0.09 -0.04 1.68 1.92 3csqA1 LYS 229 HE2 0.07 0.05 -0.02 -0.04 2.99 3.05 3csqA1 LYS 229 HE3 0.07 -0.05 -0.15 -0.04 2.99 2.83 3csqA1 GLU 230 H -0.44 0.12 0.09 -0.55 8.60 7.82 3csqA1 GLU 230 HA -0.57 0.06 0.40 -0.75 4.29 3.43 3csqA1 GLU 230 HB2 -0.24 0.05 -0.15 -0.04 2.09 1.71 3csqA1 GLU 230 HB3 -0.48 -0.07 -0.09 -0.04 1.99 1.31 3csqA1 GLU 230 HG2 -0.28 -0.10 0.17 -0.04 2.34 2.09 3csqA1 GLU 230 HG3 -0.15 0.05 0.00 -0.04 2.34 2.20 3csqA1 VAL 231 H -0.13 0.76 0.33 -0.55 8.24 8.65 3csqA1 VAL 231 HA -0.08 0.15 1.00 -0.75 4.13 4.44 3csqA1 VAL 231 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 3csqA1 VAL 231 HG13 -0.03 0.17 -0.07 -0.04 0.97 0.99 3csqA1 VAL 231 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.80 3csqA1 MET 232 H -0.21 0.66 0.22 -0.55 8.47 8.59 3csqA1 MET 232 HA -0.38 0.19 0.91 -0.75 4.52 4.49 3csqA1 MET 232 HB2 -1.11 0.00 -0.04 -0.04 2.15 0.95 3csqA1 MET 232 HB3 -0.74 -0.02 -0.09 -0.04 2.03 1.13 3csqA1 MET 232 HG2 -1.61 -0.07 -0.10 -0.04 2.63 0.81 3csqA1 MET 232 HG3 -0.47 0.02 -0.30 -0.04 2.56 1.78 3csqA1 MET 232 HE3 -0.91 -0.01 -0.07 -0.04 2.10 1.07 3csqA1 CYS 233 H -0.22 0.73 0.26 -0.55 8.50 8.73 3csqA1 CYS 233 HA -0.15 0.26 0.81 -0.75 4.58 4.74 3csqA1 CYS 233 HB2 -0.14 -0.15 0.16 -0.04 2.97 2.80 3csqA1 CYS 233 HB3 -0.15 0.13 0.29 -0.04 2.97 3.20 3csqA1 ALA 234 H -0.05 0.65 -0.00 -0.55 8.40 8.45 3csqA1 ALA 234 HA 0.03 -0.02 0.36 -0.75 4.34 3.95 3csqA1 ALA 234 HB3 0.08 -0.01 -0.44 -0.04 1.41 1.00 3csqA1 ASP 235 H -0.06 0.31 -0.21 -0.55 8.40 7.89 3csqA1 ASP 235 HA -0.01 0.22 0.84 -0.75 4.63 4.93 3csqA1 ASP 235 HB2 -0.03 -0.02 0.18 -0.04 2.71 2.80 3csqA1 ASP 235 HB3 -0.04 -0.01 0.13 -0.04 2.70 2.74 3csqA1 GLY 236 H -0.07 0.57 -0.39 -0.55 8.43 8.00 3csqA1 GLY 236 HA2 -0.11 0.04 0.27 -0.51 4.01 3.70 3csqA1 GLY 236 HA3 -0.05 0.07 0.47 -0.51 4.01 4.00 3csqA1 SER 237 H -0.10 -0.02 -0.45 -0.55 8.46 7.34 3csqA1 SER 237 HA -0.10 0.10 0.60 -0.75 4.49 4.34 3csqA1 SER 237 HB2 -0.11 -0.06 -0.02 -0.04 3.95 3.72 3csqA1 SER 237 HB3 -0.09 0.05 -0.06 -0.04 3.93 3.79 3csqA1 VAL 238 H -0.11 0.17 0.19 -0.55 8.24 7.95 3csqA1 VAL 238 HA -0.18 0.44 1.12 -0.75 4.13 4.75 3csqA1 VAL 238 HB -0.11 -0.05 0.15 -0.04 2.12 2.07 3csqA1 VAL 238 HG13 -0.14 0.00 -0.20 -0.04 0.97 0.59 3csqA1 VAL 238 HG23 -0.26 0.02 -0.12 -0.04 0.95 0.56 3csqA1 ARG 239 H -0.13 0.63 0.29 -0.55 8.46 8.69 3csqA1 ARG 239 HA -0.05 0.04 0.64 -0.75 4.34 4.22 3csqA1 ARG 239 HB2 -0.01 -0.03 0.15 -0.04 1.90 1.96 3csqA1 ARG 239 HB3 -0.06 0.06 -0.47 -0.04 1.80 1.29 3csqA1 ARG 239 HG2 -0.07 -0.02 -0.20 -0.04 1.67 1.34 3csqA1 ARG 239 HG3 -0.02 0.17 -0.14 -0.04 1.67 1.65 3csqA1 ARG 239 HD2 -0.11 -0.01 -0.23 -0.04 3.22 2.83 3csqA1 ARG 239 HD3 -0.10 -0.02 -0.13 -0.04 3.22 2.93 3csqA1 TYR 240 H 0.13 0.09 0.17 -0.55 8.29 8.13 3csqA1 TYR 240 HA 0.04 0.22 0.80 -0.75 4.56 4.87 3csqA1 TYR 240 HB2 0.01 -0.16 0.03 -0.04 3.06 2.90 3csqA1 TYR 240 HB3 0.04 0.15 -0.41 -0.04 2.98 2.71 3csqA1 TYR 240 HD2 0.03 0.07 -0.09 -0.04 7.15 7.11 3csqA1 TYR 240 HE2 0.02 0.15 -0.29 -0.04 6.85 6.68 3csqA1 ILE 241 H 0.28 0.21 0.20 -0.55 8.25 8.39 3csqA1 ILE 241 HA 0.15 0.22 0.97 -0.75 4.18 4.77 3csqA1 ILE 241 HB 0.31 0.02 0.01 -0.04 1.89 2.18 3csqA1 ILE 241 HG12 0.23 0.00 -0.02 -0.04 1.49 1.67 3csqA1 ILE 241 HG13 0.70 -0.08 -0.10 -0.04 1.21 1.70 3csqA1 ILE 241 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.62 3csqA1 ILE 241 HD13 0.10 0.00 -0.15 -0.04 0.88 0.78 3csqA1 THR 242 H 0.21 0.53 0.26 -0.55 8.28 8.73 3csqA1 THR 242 HA -0.01 0.20 0.98 -0.75 4.39 4.81 3csqA1 THR 242 HB 0.06 -0.05 -0.10 -0.04 4.32 4.19 3csqA1 THR 242 HG23 0.02 0.05 -0.31 -0.04 1.22 0.94 3csqA1 TRP 243 H -0.33 0.58 0.36 -0.55 7.97 8.04 3csqA1 TRP 243 HA 0.08 0.22 1.08 -0.75 4.62 5.25 3csqA1 TRP 243 HB2 0.16 0.04 0.09 -0.04 3.23 3.48 3csqA1 TRP 243 HB3 0.20 -0.06 -0.15 -0.04 3.23 3.18 3csqA1 TRP 243 HD1 0.63 0.02 -0.43 -0.04 7.22 7.40 3csqA1 TRP 243 HE1 -0.16 0.02 -0.18 -0.04 10.20 9.84 3csqA1 TRP 243 HE3 0.29 -0.07 -0.39 -0.04 7.59 7.38 3csqA1 TRP 243 HZ2 -0.15 0.02 -0.16 -0.04 7.44 7.11 3csqA1 TRP 243 HZ3 0.23 -0.00 -0.21 -0.04 7.13 7.10 3csqA1 TRP 243 HH2 0.16 0.04 -0.26 -0.04 7.19 7.09 3csqA1 VAL 244 H 0.40 0.53 0.39 -0.55 8.24 9.02 3csqA1 VAL 244 HA 0.50 0.27 1.05 -0.75 4.13 5.19 3csqA1 VAL 244 HB 0.19 -0.05 -0.08 -0.04 2.12 2.13 3csqA1 VAL 244 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 3csqA1 VAL 244 HG23 0.55 0.01 -0.26 -0.04 0.95 1.20 3csqA1 ASN 245 H 0.72 0.57 0.32 -0.55 8.53 9.59 3csqA1 ASN 245 HA 0.84 0.29 0.99 -0.75 4.76 6.13 3csqA1 ASN 245 HB2 0.65 -0.06 0.17 -0.04 2.88 3.60 3csqA1 ASN 245 HB3 0.59 0.04 0.02 -0.04 2.79 3.39 3csqA1 ASN 245 HD21 0.39 -0.01 -0.18 -0.04 7.03 7.19 3csqA1 ASN 245 HD22 0.61 0.05 -0.10 -0.04 7.74 8.26 3csqA1 VAL 246 H 0.59 0.60 0.31 -0.55 8.24 9.20 3csqA1 VAL 246 HA 0.31 0.33 1.17 -0.75 4.13 5.19 3csqA1 VAL 246 HB 0.29 0.01 -0.02 -0.04 2.12 2.35 3csqA1 VAL 246 HG13 0.48 -0.03 -0.19 -0.04 0.97 1.19 3csqA1 VAL 246 HG23 -0.61 0.01 -0.03 -0.04 0.95 0.29 3csqA1 HIS 247 H 0.10 0.74 0.37 -0.55 8.41 9.07 3csqA1 HIS 247 HA 0.11 0.24 0.31 -0.75 4.63 4.54 3csqA1 HIS 247 HB2 0.07 0.21 0.33 -0.04 3.26 3.83 3csqA1 HIS 247 HB3 -0.01 -0.06 -0.04 -0.04 3.20 3.04 3csqA1 HIS 247 HD2 0.06 -0.21 -0.13 -0.04 6.97 6.65 3csqA1 HIS 247 HE1 0.11 -0.02 -0.04 -0.04 7.75 7.75 3csqA1 GLU 248 H 0.26 0.09 -0.18 -0.55 8.60 8.22 3csqA1 GLU 248 HA 0.15 0.14 0.35 -0.75 4.29 4.17 3csqA1 GLU 248 HB2 0.19 0.01 0.07 -0.04 2.09 2.32 3csqA1 GLU 248 HB3 0.12 -0.07 -0.07 -0.04 1.99 1.93 3csqA1 GLU 248 HG2 0.02 0.08 -0.11 -0.04 2.34 2.28 3csqA1 GLU 248 HG3 0.07 0.19 0.06 -0.04 2.34 2.63 3csqA1 SER 249 H 0.04 0.30 0.11 -0.55 8.46 8.36 3csqA1 SER 249 HA 0.02 -0.03 0.49 -0.75 4.49 4.22 3csqA1 SER 249 HB2 0.06 0.01 -0.21 -0.04 3.95 3.77 3csqA1 SER 249 HB3 0.03 -0.05 0.05 -0.04 3.93 3.92 3csqA1 PRO 250 HA -0.01 0.04 0.31 -0.51 4.44 4.27 3csqA1 PRO 250 HB2 -0.06 0.17 -0.09 -0.04 2.28 2.26 3csqA1 PRO 250 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.02 3csqA1 PRO 250 HG2 -0.06 0.04 0.04 -0.04 2.03 2.02 3csqA1 PRO 250 HG3 -0.04 0.00 0.02 -0.04 2.03 1.97 3csqA1 PRO 250 HD2 -0.08 0.08 0.20 -0.04 3.68 3.83 3csqA1 PRO 250 HD3 -0.06 0.16 0.38 -0.04 3.65 4.08 3csqA1 LEU 251 H -0.03 0.06 0.05 -0.55 8.37 7.91 3csqA1 LEU 251 HA 0.01 0.12 0.40 -0.75 4.35 4.13 3csqA1 LEU 251 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.60 3csqA1 LEU 251 HB3 -0.00 0.03 0.00 -0.04 1.64 1.62 3csqA1 LEU 251 HG -0.00 -0.03 0.01 -0.04 1.64 1.59 3csqA1 LEU 251 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.71 3csqA1 LEU 251 HD23 0.09 0.01 -0.22 -0.04 0.89 0.73 3csqA1 PRO 252 HA -0.30 0.10 0.37 -0.51 4.44 4.10 3csqA1 PRO 252 HB2 -1.53 0.03 -0.14 -0.04 2.28 0.59 3csqA1 PRO 252 HB3 -0.41 0.00 -0.01 -0.04 2.02 1.56 3csqA1 PRO 252 HG2 0.11 0.01 0.07 -0.04 2.03 2.17 3csqA1 PRO 252 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 3csqA1 PRO 252 HD2 0.08 0.03 0.17 -0.04 3.68 3.92 3csqA1 PRO 252 HD3 -0.00 0.17 0.18 -0.04 3.65 3.95 3csqA1 PHE 253 H 0.02 0.12 -0.10 -0.55 8.34 7.83 3csqA1 PHE 253 HA 0.01 0.23 0.86 -0.75 4.62 4.96 3csqA1 PHE 253 HB2 0.07 -0.03 -0.09 -0.04 3.15 3.06 3csqA1 PHE 253 HB3 0.03 -0.04 0.09 -0.04 3.06 3.10 3csqA1 PHE 253 HD2 0.33 -0.00 -0.05 -0.04 7.28 7.51 3csqA1 PHE 253 HE2 0.07 0.03 -0.06 -0.04 7.38 7.38 3csqA1 PHE 253 HZ 0.02 0.11 -0.07 -0.04 7.32 7.34 3csqA1 ASP 254 H 0.13 0.19 0.14 -0.55 8.40 8.32 3csqA1 ASP 254 HA -0.08 0.15 0.89 -0.75 4.63 4.84 3csqA1 ASP 254 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 3csqA1 ASP 254 HB3 -0.07 0.13 -0.03 -0.04 2.70 2.68 3csqA1 VAL 255 H -0.19 0.09 0.05 -0.55 8.24 7.64 3csqA1 VAL 255 HA -0.25 0.04 0.27 -0.75 4.13 3.43 3csqA1 VAL 255 HB -0.20 -0.02 0.09 -0.04 2.12 1.94 3csqA1 VAL 255 HG13 -0.14 0.03 -0.13 -0.04 0.97 0.69 3csqA1 VAL 255 HG23 -0.35 -0.02 -0.14 -0.04 0.95 0.39 3csqA1 GLY 256 H -0.19 0.86 0.36 -0.55 8.43 8.91 3csqA1 GLY 256 HA2 -0.08 0.01 0.40 -0.51 4.01 3.83 3csqA1 GLY 256 HA3 -0.07 0.12 0.78 -0.51 4.01 4.33 3csqA1 LYS 257 H -0.14 0.51 -0.05 -0.55 8.42 8.19 3csqA1 LYS 257 HA -0.05 0.01 0.40 -0.75 4.32 3.93 3csqA1 LYS 257 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.92 3csqA1 LYS 257 HB3 -0.17 -0.03 0.15 -0.04 1.79 1.69 3csqA1 LYS 257 HG2 -0.91 -0.02 -0.06 -0.04 1.46 0.43 3csqA1 LYS 257 HG3 -0.21 0.01 -0.34 -0.04 1.46 0.88 3csqA1 LYS 257 HD2 -0.08 -0.08 0.14 -0.04 1.69 1.63 3csqA1 LYS 257 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 3csqA1 LYS 257 HE2 -0.64 -0.01 -0.03 -0.04 2.99 2.26 3csqA1 LYS 257 HE3 -0.26 0.15 -0.03 -0.04 2.99 2.81 3csqA1 LYS 258 H -0.02 0.13 0.27 -0.55 8.42 8.24 3csqA1 LYS 258 HA 0.10 0.26 1.18 -0.75 4.32 5.10 3csqA1 LYS 258 HB2 0.01 -0.06 0.19 -0.04 1.87 1.97 3csqA1 LYS 258 HB3 0.04 0.01 0.06 -0.04 1.79 1.85 3csqA1 LYS 258 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 3csqA1 LYS 258 HG3 0.00 0.15 0.02 -0.04 1.46 1.60 3csqA1 LYS 258 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3csqA1 LYS 258 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 3csqA1 LYS 258 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 3csqA1 LYS 258 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3csqA1 LEU 259 H 0.13 0.64 0.32 -0.55 8.37 8.92 3csqA1 LEU 259 HA -0.03 0.14 0.93 -0.75 4.35 4.63 3csqA1 LEU 259 HB2 -0.08 -0.05 0.02 -0.04 1.64 1.49 3csqA1 LEU 259 HB3 -0.10 0.07 -0.03 -0.04 1.64 1.54 3csqA1 LEU 259 HG -0.12 -0.08 -0.31 -0.04 1.64 1.08 3csqA1 LEU 259 HD13 -0.56 0.01 -0.13 -0.04 0.93 0.20 3csqA1 LEU 259 HD23 -0.29 0.03 -0.03 -0.04 0.89 0.56 3csqA1 LYS 260 H 0.01 0.14 0.12 -0.55 8.42 8.14 3csqA1 LYS 260 HA 0.04 0.08 0.89 -0.75 4.32 4.58 3csqA1 LYS 260 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 3csqA1 LYS 260 HB3 0.02 0.07 0.06 -0.04 1.79 1.90 3csqA1 LYS 260 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 3csqA1 LYS 260 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.33 3csqA1 LYS 260 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 3csqA1 LYS 260 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 3csqA1 LYS 260 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 3csqA1 LYS 260 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 3csqA1 LYS 261 H 0.05 0.05 -0.06 -0.55 8.42 7.90 3csqA1 LYS 261 HA 0.03 0.04 0.15 -0.75 4.32 3.79 3csqA1 LYS 261 HB2 0.06 -0.15 0.05 -0.04 1.87 1.79 3csqA1 LYS 261 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 3csqA1 LYS 261 HG2 0.02 0.06 -0.27 -0.04 1.46 1.23 3csqA1 LYS 261 HG3 0.04 0.08 -0.44 -0.04 1.46 1.10 3csqA1 LYS 261 HD2 0.07 -0.01 0.04 -0.04 1.69 1.75 3csqA1 LYS 261 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 3csqA1 LYS 261 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.89 3csqA1 LYS 261 HE3 0.05 0.06 -0.00 -0.04 2.99 3.07 3csqA1 GLY 262 H -0.00 0.55 0.16 -0.55 8.43 8.59 3csqA1 GLY 262 HA2 -0.04 0.06 0.27 -0.51 4.01 3.79 3csqA1 GLY 262 HA3 -0.04 0.09 0.55 -0.51 4.01 4.10 3csqA1 ASP 263 H 0.01 0.55 -0.20 -0.55 8.40 8.22 3csqA1 ASP 263 HA 0.06 0.04 0.53 -0.75 4.63 4.51 3csqA1 ASP 263 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.71 3csqA1 ASP 263 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 3csqA1 LEU 264 H 0.12 0.09 0.16 -0.55 8.37 8.20 3csqA1 LEU 264 HA -0.45 0.10 0.58 -0.75 4.35 3.82 3csqA1 LEU 264 HB2 -0.03 0.01 0.15 -0.04 1.64 1.72 3csqA1 LEU 264 HB3 0.02 -0.02 0.12 -0.04 1.64 1.71 3csqA1 LEU 264 HG -0.29 -0.01 -0.24 -0.04 1.64 1.06 3csqA1 LEU 264 HD13 -0.85 0.04 0.07 -0.04 0.93 0.16 3csqA1 LEU 264 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 3csqA1 MET 265 H -0.54 0.60 0.51 -0.55 8.47 8.50 3csqA1 MET 265 HA -0.03 0.15 0.78 -0.75 4.52 4.67 3csqA1 MET 265 HB2 -0.33 -0.02 -0.17 -0.04 2.15 1.58 3csqA1 MET 265 HB3 -0.30 0.06 -0.25 -0.04 2.03 1.50 3csqA1 MET 265 HG2 -0.01 -0.02 -0.35 -0.04 2.63 2.22 3csqA1 MET 265 HG3 -0.51 -0.03 -0.07 -0.04 2.56 1.90 3csqA1 MET 265 HE3 -0.68 -0.01 -0.12 -0.04 2.10 1.25 3csqA1 GLY 266 H -0.88 0.40 0.31 -0.55 8.43 7.72 3csqA1 GLY 266 HA2 -0.30 0.07 0.25 -0.51 4.01 3.52 3csqA1 GLY 266 HA3 -0.55 0.08 0.44 -0.51 4.01 3.48 3csqA1 HIS 267 H -0.19 0.24 0.14 -0.55 8.41 8.05 3csqA1 HIS 267 HA -0.46 0.27 0.71 -0.75 4.63 4.39 3csqA1 HIS 267 HB2 -0.14 -0.00 -0.00 -0.04 3.26 3.08 3csqA1 HIS 267 HB3 -0.09 -0.02 -0.14 -0.04 3.20 2.90 3csqA1 HIS 267 HD2 -0.28 -0.08 -0.29 -0.04 6.97 6.28 3csqA1 HIS 267 HE1 -0.18 -0.01 -0.04 -0.04 7.75 7.47 3csqA1 THR 268 H 0.19 0.45 0.17 -0.55 8.28 8.53 3csqA1 THR 268 HA 0.38 0.18 0.36 -0.75 4.39 4.56 3csqA1 THR 268 HB 0.29 0.01 -0.03 -0.04 4.32 4.55 3csqA1 THR 268 HG23 0.39 0.04 -0.04 -0.04 1.22 1.57 3csqA1 GLY 269 H 0.19 0.66 0.37 -0.55 8.43 9.11 3csqA1 GLY 269 HA2 0.10 -0.06 0.39 -0.51 4.01 3.94 3csqA1 GLY 269 HA3 0.12 0.13 0.51 -0.51 4.01 4.26 3csqA1 ILE 270 H 0.08 0.14 0.16 -0.55 8.25 8.08 3csqA1 ILE 270 HA 0.03 0.27 0.58 -0.75 4.18 4.30 3csqA1 ILE 270 HB 0.05 0.03 0.23 -0.04 1.89 2.15 3csqA1 ILE 270 HG12 0.05 -0.07 0.06 -0.04 1.49 1.49 3csqA1 ILE 270 HG13 0.05 0.03 -0.08 -0.04 1.21 1.17 3csqA1 ILE 270 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 3csqA1 ILE 270 HD13 0.03 -0.01 0.00 -0.04 0.88 0.87 3csqA1 GLY 271 H 0.16 0.76 -0.04 -0.55 8.43 8.76 3csqA1 GLY 271 HA2 0.09 0.02 0.05 -0.51 4.01 3.65 3csqA1 GLY 271 HA3 0.13 0.17 -0.10 -0.51 4.01 3.69 3csqA1 GLY 276 HA2 0.05 -0.12 0.21 -0.51 4.01 3.65 3csqA1 GLY 276 HA3 0.05 -0.03 0.10 -0.51 4.01 3.63 3csqA1 ASP 277 H 0.09 0.01 0.05 -0.55 8.40 8.00 3csqA1 ASP 277 HA 0.11 0.29 0.24 -0.75 4.63 4.50 3csqA1 ASP 277 HB2 0.09 0.00 0.06 -0.04 2.71 2.82 3csqA1 ASP 277 HB3 0.11 -0.02 0.11 -0.04 2.70 2.86 3csqA1 HIS 278 H 0.06 0.68 0.48 -0.55 8.41 9.08 3csqA1 HIS 278 HA 0.25 -0.01 0.48 -0.75 4.63 4.60 3csqA1 HIS 278 HB2 0.23 0.01 0.07 -0.04 3.26 3.53 3csqA1 HIS 278 HB3 0.13 0.16 -0.14 -0.04 3.20 3.30 3csqA1 HIS 278 HD2 0.30 -0.09 -0.35 -0.04 6.97 6.79 3csqA1 HIS 278 HE1 -0.22 0.03 0.02 -0.04 7.75 7.54 3csqA1 TRP 279 H 0.61 0.59 0.36 -0.55 7.97 8.98 3csqA1 TRP 279 HA 0.26 0.32 0.99 -0.75 4.62 5.44 3csqA1 TRP 279 HB2 0.19 -0.01 -0.08 -0.04 3.23 3.29 3csqA1 TRP 279 HB3 0.18 0.01 0.15 -0.04 3.23 3.53 3csqA1 TRP 279 HD1 0.11 0.11 0.02 -0.04 7.22 7.42 3csqA1 TRP 279 HE1 -0.26 0.00 -0.00 -0.04 10.20 9.90 3csqA1 TRP 279 HE3 -0.23 -0.00 -0.09 -0.04 7.59 7.23 3csqA1 TRP 279 HZ2 -2.95 0.01 -0.07 -0.04 7.44 4.38 3csqA1 TRP 279 HZ3 -1.03 0.00 -0.07 -0.04 7.13 5.99 3csqA1 TRP 279 HH2 -1.95 -0.01 -0.03 -0.04 7.19 5.17 3csqA1 HIS 280 H 0.63 0.45 0.21 -0.55 8.41 9.15 3csqA1 HIS 280 HA 0.21 0.14 0.89 -0.75 4.63 5.12 3csqA1 HIS 280 HB2 0.60 0.01 0.03 -0.04 3.26 3.86 3csqA1 HIS 280 HB3 0.31 -0.01 0.13 -0.04 3.20 3.58 3csqA1 HIS 280 HD2 0.58 -0.02 -0.12 -0.04 6.97 7.37 3csqA1 HIS 280 HE1 0.14 -0.05 -0.13 -0.04 7.75 7.67 3csqA1 PHE 281 H -0.25 0.52 0.39 -0.55 8.34 8.45 3csqA1 PHE 281 HA 0.02 0.38 1.06 -0.75 4.62 5.32 3csqA1 PHE 281 HB2 -1.70 0.02 -0.13 -0.04 3.15 1.29 3csqA1 PHE 281 HB3 -0.32 -0.02 0.15 -0.04 3.06 2.82 3csqA1 PHE 281 HD2 0.09 0.13 0.07 -0.04 7.28 7.53 3csqA1 PHE 281 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 3csqA1 PHE 281 HZ -1.19 0.02 -0.08 -0.04 7.32 6.03 3csqA1 ASN 282 H -0.04 0.41 0.30 -0.55 8.53 8.65 3csqA1 ASN 282 HA -0.29 0.10 0.72 -0.75 4.76 4.54 3csqA1 ASN 282 HB2 -0.19 0.07 -0.27 -0.04 2.88 2.45 3csqA1 ASN 282 HB3 -0.10 -0.03 0.02 -0.04 2.79 2.63 3csqA1 ASN 282 HD21 -0.20 -0.02 -0.03 -0.04 7.03 6.74 3csqA1 ASN 282 HD22 -0.22 0.04 0.08 -0.04 7.74 7.60 3csqA1 VAL 283 H -0.22 0.26 0.23 -0.55 8.24 7.97 3csqA1 VAL 283 HA 0.11 0.28 1.12 -0.75 4.13 4.88 3csqA1 VAL 283 HB 0.01 -0.03 -0.09 -0.04 2.12 1.96 3csqA1 VAL 283 HG13 -0.11 -0.03 -0.06 -0.04 0.97 0.73 3csqA1 VAL 283 HG23 0.11 0.03 -0.11 -0.04 0.95 0.93 3csqA1 ILE 284 H 0.06 0.77 0.40 -0.55 8.25 8.93 3csqA1 ILE 284 HA -0.10 0.18 0.89 -0.75 4.18 4.39 3csqA1 ILE 284 HB -0.09 -0.04 -0.09 -0.04 1.89 1.63 3csqA1 ILE 284 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 3csqA1 ILE 284 HG13 -0.01 0.01 -0.28 -0.04 1.21 0.90 3csqA1 ILE 284 HG23 -0.16 0.02 -0.44 -0.04 0.93 0.30 3csqA1 ILE 284 HD13 -0.12 0.02 -0.04 -0.04 0.88 0.71 3csqA1 ASP 285 H -0.07 0.58 0.27 -0.55 8.40 8.64 3csqA1 ASP 285 HA -0.01 0.11 0.78 -0.75 4.63 4.75 3csqA1 ASP 285 HB2 -0.06 0.03 0.13 -0.04 2.71 2.77 3csqA1 ASP 285 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.66 3csqA1 GLY 286 H 0.06 0.55 0.22 -0.55 8.43 8.72 3csqA1 GLY 286 HA2 0.07 -0.01 0.29 -0.51 4.01 3.85 3csqA1 GLY 286 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 3csqA1 LYS 287 H -0.09 0.15 0.06 -0.55 8.42 7.99 3csqA1 LYS 287 HA -0.04 0.27 0.62 -0.75 4.32 4.41 3csqA1 LYS 287 HB2 -0.36 0.11 0.12 -0.04 1.87 1.70 3csqA1 LYS 287 HB3 -0.78 -0.04 -0.06 -0.04 1.79 0.87 3csqA1 LYS 287 HG2 -0.30 -0.07 0.01 -0.04 1.46 1.06 3csqA1 LYS 287 HG3 -0.25 0.01 -0.05 -0.04 1.46 1.13 3csqA1 LYS 287 HD2 -1.40 0.08 -0.02 -0.04 1.69 0.30 3csqA1 LYS 287 HD3 -0.68 -0.03 -0.01 -0.04 1.68 0.92 3csqA1 LYS 287 HE2 -0.22 0.04 -0.00 -0.04 2.99 2.77 3csqA1 LYS 287 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.72 3csqA1 GLU 288 H -0.04 0.19 -0.40 -0.55 8.60 7.80 3csqA1 GLU 288 HA -0.03 0.00 0.84 -0.75 4.29 4.35 3csqA1 GLU 288 HB2 -0.06 0.00 -0.12 -0.04 2.09 1.86 3csqA1 GLU 288 HB3 -0.07 0.00 0.02 -0.04 1.99 1.90 3csqA1 GLU 288 HG2 -0.06 0.14 -0.24 -0.04 2.34 2.14 3csqA1 GLU 288 HG3 -0.05 0.00 -0.04 -0.04 2.34 2.21 3csqA1 TYR 289 H 0.08 0.21 0.06 -0.55 8.29 8.09 3csqA1 TYR 289 HA -0.12 0.15 0.63 -0.75 4.56 4.46 3csqA1 TYR 289 HB2 -0.07 0.05 -0.06 -0.04 3.06 2.94 3csqA1 TYR 289 HB3 -0.07 0.05 0.05 -0.04 2.98 2.96 3csqA1 TYR 289 HD2 -0.24 0.09 -0.14 -0.04 7.15 6.82 3csqA1 TYR 289 HE2 -0.71 0.05 -0.10 -0.04 6.85 6.05 3csqA1 GLN 290 H -0.76 0.23 0.07 -0.55 8.47 7.45 3csqA1 GLN 290 HA -0.34 0.18 0.74 -0.75 4.36 4.19 3csqA1 GLN 290 HB2 -0.30 0.14 -0.17 -0.04 2.15 1.78 3csqA1 GLN 290 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 3csqA1 GLN 290 HG2 -0.15 -0.01 -0.23 -0.04 2.40 1.98 3csqA1 GLN 290 HG3 -0.17 0.02 -0.71 -0.04 2.39 1.49 3csqA1 GLN 290 HE21 -0.10 -0.05 -0.06 -0.04 6.97 6.72 3csqA1 GLN 290 HE22 -0.11 0.01 -0.09 -0.04 7.69 7.46 3csqA1 GLY 291 H -1.80 0.04 -0.13 -0.55 8.43 5.99 3csqA1 GLY 291 HA2 -0.43 -0.01 0.26 -0.51 4.01 3.31 3csqA1 GLY 291 HA3 -0.25 0.07 0.50 -0.51 4.01 3.81 3csqA1 TRP 292 H 0.14 0.14 0.20 -0.55 7.97 7.91 3csqA1 TRP 292 HA -0.16 0.12 0.81 -0.75 4.62 4.64 3csqA1 TRP 292 HB2 -0.08 -0.05 0.00 -0.04 3.23 3.06 3csqA1 TRP 292 HB3 -0.08 0.11 0.06 -0.04 3.23 3.28 3csqA1 TRP 292 HD1 -0.12 -0.13 -0.15 -0.04 7.22 6.78 3csqA1 TRP 292 HE1 -0.70 -0.03 -0.18 -0.04 10.20 9.25 3csqA1 TRP 292 HE3 -0.06 0.10 -0.18 -0.04 7.59 7.40 3csqA1 TRP 292 HZ2 -0.68 -0.02 -0.19 -0.04 7.44 6.51 3csqA1 TRP 292 HZ3 -0.04 0.11 -0.34 -0.04 7.13 6.82 3csqA1 TRP 292 HH2 -0.08 0.03 -0.19 -0.04 7.19 6.91 3csqA1 THR 293 H 0.19 0.73 0.32 -0.55 8.28 8.96 3csqA1 THR 293 HA 0.06 0.05 0.38 -0.75 4.39 4.13 3csqA1 THR 293 HB -0.02 0.08 -0.00 -0.04 4.32 4.34 3csqA1 THR 293 HG23 -0.05 -0.01 -0.32 -0.04 1.22 0.80 3csqA1 LYS 294 H 0.03 0.23 0.08 -0.55 8.42 8.21 3csqA1 LYS 294 HA 0.07 0.30 0.25 -0.75 4.32 4.18 3csqA1 LYS 294 HB2 0.03 -0.06 0.01 -0.04 1.87 1.81 3csqA1 LYS 294 HB3 0.03 0.29 -0.22 -0.04 1.79 1.84 3csqA1 LYS 294 HG2 0.07 -0.01 -0.19 -0.04 1.46 1.29 3csqA1 LYS 294 HG3 0.05 -0.09 -0.30 -0.04 1.46 1.08 3csqA1 LYS 294 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3csqA1 LYS 294 HD3 0.01 0.16 0.00 -0.04 1.68 1.81 3csqA1 LYS 294 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3csqA1 LYS 294 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3csqA1 LYS 295 H 0.03 0.44 -0.19 -0.55 8.42 8.15 3csqA1 LYS 295 HA 0.01 0.15 0.76 -0.75 4.32 4.48 3csqA1 LYS 295 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 3csqA1 LYS 295 HB3 -0.01 0.04 -0.19 -0.04 1.79 1.59 3csqA1 LYS 295 HG2 0.00 -0.06 -0.37 -0.04 1.46 0.99 3csqA1 LYS 295 HG3 0.00 0.07 -0.11 -0.04 1.46 1.38 3csqA1 LYS 295 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 3csqA1 LYS 295 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 3csqA1 LYS 295 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.83 3csqA1 LYS 295 HE3 -0.04 -0.03 -0.17 -0.04 2.99 2.71 3csqA1 PRO 296 HA 0.01 0.10 0.03 -0.51 4.44 4.07 3csqA1 PRO 296 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 3csqA1 PRO 296 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 3csqA1 PRO 296 HG2 0.01 0.03 -0.06 -0.04 2.03 1.96 3csqA1 PRO 296 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 3csqA1 PRO 296 HD2 0.02 0.10 -0.08 -0.04 3.68 3.67 3csqA1 PRO 296 HD3 0.01 0.09 0.24 -0.04 3.65 3.95 3csqA1 ASP 297 H 0.03 0.47 -0.05 -0.55 8.40 8.30 3csqA1 ASP 297 HA 0.04 0.20 0.91 -0.75 4.63 5.02 3csqA1 ASP 297 HB2 0.09 0.12 -0.23 -0.04 2.71 2.64 3csqA1 ASP 297 HB3 0.10 0.30 -0.04 -0.04 2.70 3.02 3csqA1 SER 298 H 0.11 0.14 0.17 -0.55 8.46 8.33 3csqA1 SER 298 HA 0.18 0.33 0.56 -0.75 4.49 4.81 3csqA1 SER 298 HB2 0.19 -0.01 0.11 -0.04 3.95 4.19 3csqA1 SER 298 HB3 0.26 -0.01 0.02 -0.04 3.93 4.16 3csqA1 CYS 299 H 0.22 0.70 0.38 -0.55 8.50 9.25 3csqA1 CYS 299 HA 0.00 0.03 0.29 -0.75 4.58 4.15 3csqA1 CYS 299 HB2 -0.14 -0.14 0.13 -0.04 2.97 2.78 3csqA1 CYS 299 HB3 0.01 0.09 -0.05 -0.04 2.97 2.98 3csqA1 LEU 300 H -0.51 0.06 0.03 -0.55 8.37 7.40 3csqA1 LEU 300 HA -0.95 0.07 0.52 -0.75 4.35 3.23 3csqA1 LEU 300 HB2 -0.35 -0.07 -0.10 -0.04 1.64 1.08 3csqA1 LEU 300 HB3 -0.41 0.23 -0.09 -0.04 1.64 1.32 3csqA1 LEU 300 HG -0.72 -0.08 -0.08 -0.04 1.64 0.72 3csqA1 LEU 300 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.55 3csqA1 LEU 300 HD23 -0.82 -0.01 -0.14 -0.04 0.89 -0.12 3csqA1 ALA 301 H -0.39 0.64 0.26 -0.55 8.40 8.36 3csqA1 ALA 301 HA -0.15 0.07 0.49 -0.75 4.34 3.99 3csqA1 ALA 301 HB3 -0.17 0.04 -0.16 -0.04 1.41 1.07 3csqA1 GLY 302 H -0.13 0.11 0.11 -0.55 8.43 7.97 3csqA1 GLY 302 HA2 -0.11 -0.00 0.27 -0.51 4.01 3.66 3csqA1 GLY 302 HA3 -0.14 0.22 0.74 -0.51 4.01 4.32 3csqA1 THR 303 H -0.09 0.19 0.13 -0.55 8.28 7.96 3csqA1 THR 303 HA -0.10 0.18 0.82 -0.75 4.39 4.53 3csqA1 THR 303 HB -0.09 0.08 0.01 -0.04 4.32 4.29 3csqA1 THR 303 HG23 -0.07 0.00 -0.01 -0.04 1.22 1.10 3csqA1 GLU 304 H -0.14 0.23 0.17 -0.55 8.60 8.31 3csqA1 GLU 304 HA -0.16 0.19 0.62 -0.75 4.29 4.18 3csqA1 GLU 304 HB2 -0.18 -0.02 0.13 -0.04 2.09 1.97 3csqA1 GLU 304 HB3 -0.22 -0.01 0.04 -0.04 1.99 1.76 3csqA1 GLU 304 HG2 -0.18 0.01 -0.05 -0.04 2.34 2.08 3csqA1 GLU 304 HG3 -0.15 0.15 0.01 -0.04 2.34 2.31 3csqA1 LEU 305 H -0.19 0.63 0.34 -0.55 8.37 8.60 3csqA1 LEU 305 HA -0.28 0.12 0.78 -0.75 4.35 4.23 3csqA1 LEU 305 HB2 -0.17 -0.01 -0.18 -0.04 1.64 1.24 3csqA1 LEU 305 HB3 -0.19 -0.02 -0.03 -0.04 1.64 1.36 3csqA1 LEU 305 HG -0.12 0.03 -0.25 -0.04 1.64 1.26 3csqA1 LEU 305 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.57 3csqA1 LEU 305 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 3csqA1 HIS 306 H -0.36 0.16 0.11 -0.55 8.41 7.77 3csqA1 HIS 306 HA -0.49 0.15 0.73 -0.75 4.63 4.27 3csqA1 HIS 306 HB2 -0.75 -0.00 0.15 -0.04 3.26 2.63 3csqA1 HIS 306 HB3 -2.08 -0.07 0.06 -0.04 3.20 1.07 3csqA1 HIS 306 HD2 -0.24 0.01 0.06 -0.04 6.97 6.76 3csqA1 HIS 306 HE1 -0.06 0.04 -0.02 -0.04 7.75 7.67 3csqA1 ILE 307 H -0.24 0.29 0.23 -0.55 8.25 7.98 3csqA1 ILE 307 HA 0.14 0.08 0.39 -0.75 4.18 4.04 3csqA1 ILE 307 HB 0.23 -0.03 0.15 -0.04 1.89 2.20 3csqA1 ILE 307 HG12 -0.17 -0.01 0.00 -0.04 1.49 1.28 3csqA1 ILE 307 HG13 -0.12 0.04 0.13 -0.04 1.21 1.21 3csqA1 ILE 307 HG23 0.92 0.02 -0.09 -0.04 0.93 1.74 3csqA1 ILE 307 HD13 0.08 0.04 -0.01 -0.04 0.88 0.95 3csqA1 TYR 308 H -0.67 0.03 -0.29 -0.55 8.29 6.81 3csqA1 TYR 308 HA -0.06 0.21 0.33 -0.75 4.56 4.28 3csqA1 TYR 308 HB2 -0.81 0.20 -0.28 -0.04 3.06 2.12 3csqA1 TYR 308 HB3 -2.50 -0.02 -0.09 -0.04 2.98 0.33 3csqA1 TYR 308 HD2 -0.71 0.11 -0.15 -0.04 7.15 6.35 3csqA1 TYR 308 HE2 -0.79 0.05 0.01 -0.04 6.85 6.09 3csqA1 ASP 309 H -0.44 0.13 -0.35 -0.55 8.40 7.19 3csqA1 ASP 309 HA -0.04 0.22 0.72 -0.75 4.63 4.78 3csqA1 ASP 309 HB2 -0.21 0.03 0.07 -0.04 2.71 2.56 3csqA1 ASP 309 HB3 -0.11 -0.03 0.02 -0.04 2.70 2.55 3csqA1 VAL 310 H -0.15 0.29 -0.21 -0.55 8.24 7.62 3csqA1 VAL 310 HA -0.25 0.03 0.62 -0.75 4.13 3.77 3csqA1 VAL 310 HB -0.57 0.04 0.09 -0.04 2.12 1.64 3csqA1 VAL 310 HG13 -1.02 -0.00 -0.19 -0.04 0.97 -0.28 3csqA1 VAL 310 HG23 -0.24 0.01 -0.16 -0.04 0.95 0.52 3csqA1 PHE 311 H 0.16 0.59 0.14 -0.55 8.34 8.68 3csqA1 PHE 311 HA 0.11 0.28 0.54 -0.75 4.62 4.79 3csqA1 PHE 311 HB2 0.49 -0.00 0.05 -0.04 3.15 3.64 3csqA1 PHE 311 HB3 0.32 0.04 -0.28 -0.04 3.06 3.09 3csqA1 PHE 311 HD2 0.14 0.07 -0.19 -0.04 7.28 7.26 3csqA1 PHE 311 HE2 -0.29 -0.04 -0.11 -0.04 7.38 6.90 3csqA1 PHE 311 HZ -0.29 -0.03 -0.14 -0.04 7.32 6.82 3csqA1 ALA 312 H 0.24 0.69 0.37 -0.55 8.40 9.15 3csqA1 ALA 312 HA 0.21 0.30 0.68 -0.75 4.34 4.78 3csqA1 ALA 312 HB3 0.14 -0.05 0.09 -0.04 1.41 1.55 3csqA1 VAL 313 H 0.17 0.44 0.27 -0.55 8.24 8.57 3csqA1 VAL 313 HA 0.11 0.24 0.58 -0.75 4.13 4.30 3csqA1 VAL 313 HB 0.16 -0.00 -0.12 -0.04 2.12 2.11 3csqA1 VAL 313 HG13 -0.09 -0.02 -0.03 -0.04 0.97 0.79 3csqA1 VAL 313 HG23 0.01 0.03 -0.20 -0.04 0.95 0.76 3csqA1 ASN 314 H 0.11 0.03 -0.15 -0.55 8.53 7.97 3csqA1 ASN 314 HA 0.06 -0.05 0.49 -0.75 4.76 4.51 3csqA1 ASN 314 HB2 0.07 0.07 0.04 -0.04 2.88 3.02 3csqA1 ASN 314 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 3csqA1 ASN 314 HD21 0.08 0.48 0.17 -0.04 7.03 7.72 3csqA1 ASN 314 HD22 0.06 -0.00 0.06 -0.04 7.74 7.81 3csqA1 ASN 315 H 0.03 0.05 0.18 -0.55 8.53 8.24 3csqA1 ASN 315 HA 0.02 -0.03 0.29 -0.75 4.76 4.28 3csqA1 ASN 315 HB2 0.02 0.17 -0.06 -0.04 2.88 2.97 3csqA1 ASN 315 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 3csqA1 ASN 315 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.90 3csqA1 ASN 315 HD22 0.02 0.11 -0.22 -0.04 7.74 7.60 3csqA1 VAL 316 H 0.01 0.36 -0.24 -0.55 8.24 7.83 3csqA1 VAL 316 HA 0.01 0.27 0.78 -0.75 4.13 4.44 3csqA1 VAL 316 HB -0.07 -0.03 -0.03 -0.04 2.12 1.96 3csqA1 VAL 316 HG13 -0.15 -0.05 -0.48 -0.04 0.97 0.25 3csqA1 VAL 316 HG23 0.09 0.07 -0.25 -0.04 0.95 0.81 3csqA1 GLU 317 H -0.01 0.60 0.26 -0.55 8.60 8.91 3csqA1 GLU 317 HA -0.03 0.06 0.72 -0.75 4.29 4.29 3csqA1 GLU 317 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 3csqA1 GLU 317 HB3 -0.01 0.04 0.26 -0.04 1.99 2.23 3csqA1 GLU 317 HG2 -0.03 -0.06 -0.24 -0.04 2.34 1.98 3csqA1 GLU 317 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 3csqA1 ILE 318 H -0.06 0.23 0.11 -0.55 8.25 7.99 3csqA1 ILE 318 HA -0.17 0.04 0.86 -0.75 4.18 4.15 3csqA1 ILE 318 HB -0.22 0.04 -0.02 -0.04 1.89 1.64 3csqA1 ILE 318 HG12 -0.09 -0.00 -0.24 -0.04 1.49 1.11 3csqA1 ILE 318 HG13 -0.29 -0.04 -0.01 -0.04 1.21 0.83 3csqA1 ILE 318 HG23 -0.03 0.03 0.11 -0.04 0.93 0.99 3csqA1 ILE 318 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 3csqA1 ILE 319 H -0.07 0.53 0.26 -0.55 8.25 8.42 3csqA1 ILE 319 HA -0.03 0.26 1.20 -0.75 4.18 4.85 3csqA1 ILE 319 HB -0.02 0.00 0.06 -0.04 1.89 1.89 3csqA1 ILE 319 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.26 3csqA1 ILE 319 HG13 -0.01 -0.02 -0.11 -0.04 1.21 1.02 3csqA1 ILE 319 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.70 3csqA1 ILE 319 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 3csqA1 ASN 320 H -0.03 0.51 0.21 -0.55 8.53 8.67 3csqA1 ASN 320 HA -0.01 0.04 0.38 -0.75 4.76 4.42 3csqA1 ASN 320 HB2 0.00 -0.11 0.20 -0.04 2.88 2.93 3csqA1 ASN 320 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 3csqA1 ASN 320 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.96 3csqA1 ASN 320 HD22 -0.00 -0.05 -0.10 -0.04 7.74 7.54 3csqA1 GLY 321 H 0.11 0.25 -0.09 -0.55 8.43 8.15 3csqA1 GLY 321 HA2 0.08 0.15 0.27 -0.51 4.01 4.00 3csqA1 GLY 321 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 3csqA1 ASN 322 H -0.04 0.20 0.04 -0.55 8.53 8.18 3csqA1 ASN 322 HA -0.17 0.09 0.29 -0.75 4.76 4.22 3csqA1 ASN 322 HB2 -0.13 0.00 -0.37 -0.04 2.88 2.34 3csqA1 ASN 322 HB3 -1.11 0.01 0.19 -0.04 2.79 1.85 3csqA1 ASN 322 HD21 -0.04 0.06 -0.08 -0.04 7.03 6.93 3csqA1 ASN 322 HD22 -0.05 -0.06 -0.09 -0.04 7.74 7.50 3csqA1 GLY 323 H -0.07 -0.03 -0.54 -0.55 8.43 7.25 3csqA1 GLY 323 HA2 -0.07 0.03 0.22 -0.51 4.01 3.68 3csqA1 GLY 323 HA3 -0.16 0.06 0.24 -0.51 4.01 3.64 3csqA1 TYR 324 H -0.32 0.21 -0.45 -0.55 8.29 7.19 3csqA1 TYR 324 HA -0.64 0.09 0.54 -0.75 4.56 3.79 3csqA1 TYR 324 HB2 -1.02 0.03 0.02 -0.04 3.06 2.04 3csqA1 TYR 324 HB3 -2.03 -0.06 -0.01 -0.04 2.98 0.84 3csqA1 TYR 324 HD2 -0.10 0.02 0.00 -0.04 7.15 7.04 3csqA1 TYR 324 HE2 0.05 -0.00 0.02 -0.04 6.85 6.88 3csqA1 ASP 325 H -0.78 0.10 0.05 -0.55 8.40 7.23 3csqA1 ASP 325 HA -0.14 0.16 0.56 -0.75 4.63 4.45 3csqA1 ASP 325 HB2 -0.16 0.01 0.09 -0.04 2.71 2.62 3csqA1 ASP 325 HB3 -0.17 -0.07 0.13 -0.04 2.70 2.55 3csqA1 TRP 326 H -0.08 0.41 -0.25 -0.55 7.97 7.50 3csqA1 TRP 326 HA 0.09 0.10 0.61 -0.75 4.62 4.66 3csqA1 TRP 326 HB2 -0.00 -0.00 0.05 -0.04 3.23 3.24 3csqA1 TRP 326 HB3 0.00 0.02 -0.04 -0.04 3.23 3.18 3csqA1 TRP 326 HD1 -0.01 0.07 0.03 -0.04 7.22 7.27 3csqA1 TRP 326 HE1 0.13 0.27 0.12 -0.04 10.20 10.68 3csqA1 TRP 326 HE3 0.04 0.15 -0.01 -0.04 7.59 7.73 3csqA1 TRP 326 HZ2 0.39 -0.02 -0.04 -0.04 7.44 7.73 3csqA1 TRP 326 HZ3 0.10 0.10 -0.24 -0.04 7.13 7.05 3csqA1 TRP 326 HH2 0.39 -0.02 -0.10 -0.04 7.19 7.42 3csqA1 LYS 327 H 0.30 0.29 0.25 -0.55 8.42 8.71 3csqA1 LYS 327 HA 0.12 0.12 0.87 -0.75 4.32 4.67 3csqA1 LYS 327 HB2 0.12 0.01 0.04 -0.04 1.87 2.00 3csqA1 LYS 327 HB3 0.09 0.18 -0.02 -0.04 1.79 1.99 3csqA1 LYS 327 HG2 0.05 -0.06 -0.08 -0.04 1.46 1.34 3csqA1 LYS 327 HG3 0.06 0.15 -0.30 -0.04 1.46 1.33 3csqA1 LYS 327 HD2 0.04 0.21 -0.04 -0.04 1.69 1.86 3csqA1 LYS 327 HD3 0.03 -0.10 -0.02 -0.04 1.68 1.55 3csqA1 LYS 327 HE2 0.06 0.13 -0.01 -0.04 2.99 3.13 3csqA1 LYS 327 HE3 0.01 -0.14 -0.10 -0.04 2.99 2.73 3csqA1 THR 328 H 0.10 0.17 0.17 -0.55 8.28 8.17 3csqA1 THR 328 HA 0.11 -0.11 0.64 -0.75 4.39 4.27 3csqA1 THR 328 HB 0.08 0.02 0.06 -0.04 4.32 4.44 3csqA1 THR 328 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 3csqA1 SER 329 H 0.10 0.21 0.19 -0.55 8.46 8.42 3csqA1 SER 329 HA 0.10 0.21 0.73 -0.75 4.49 4.77 3csqA1 SER 329 HB2 0.10 0.18 -0.02 -0.04 3.95 4.17 3csqA1 SER 329 HB3 0.13 -0.01 0.03 -0.04 3.93 4.04 3csqA1 ASP 330 H 0.11 0.18 0.08 -0.55 8.40 8.23 3csqA1 ASP 330 HA 0.07 0.20 0.73 -0.75 4.63 4.89 3csqA1 ASP 330 HB2 0.07 0.00 0.08 -0.04 2.71 2.82 3csqA1 ASP 330 HB3 0.03 0.02 0.14 -0.04 2.70 2.86 3csqA1 TRP 331 H 0.28 -0.01 -0.42 -0.55 7.97 7.27 3csqA1 TRP 331 HA 0.01 0.03 0.33 -0.75 4.62 4.24 3csqA1 TRP 331 HB2 0.01 -0.03 -0.00 -0.04 3.23 3.17 3csqA1 TRP 331 HB3 0.02 -0.02 -0.05 -0.04 3.23 3.13 3csqA1 TRP 331 HD1 0.01 -0.17 -0.47 -0.04 7.22 6.55 3csqA1 TRP 331 HE1 -0.00 0.38 -0.10 -0.04 10.20 10.44 3csqA1 TRP 331 HE3 0.00 -0.06 -0.03 -0.04 7.59 7.46 3csqA1 TRP 331 HZ2 -0.01 0.09 0.02 -0.04 7.44 7.50 3csqA1 TRP 331 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.05 3csqA1 TRP 331 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.12 3csqA1 GLN 332 H -0.82 0.14 0.18 -0.55 8.47 7.42 3csqA1 GLN 332 HA -0.09 0.11 0.85 -0.75 4.36 4.48 3csqA1 GLN 332 HB2 -0.36 -0.02 0.10 -0.04 2.15 1.83 3csqA1 GLN 332 HB3 -0.16 0.03 0.03 -0.04 2.02 1.88 3csqA1 GLN 332 HG2 -0.18 0.09 0.01 -0.04 2.40 2.27 3csqA1 GLN 332 HG3 -0.14 -0.05 0.01 -0.04 2.39 2.17 3csqA1 GLN 332 HE21 -0.01 -0.08 -0.08 -0.04 6.97 6.76 3csqA1 GLN 332 HE22 -0.04 0.22 -0.07 -0.04 7.69 7.77 3csqA1 ASP 333 H 0.01 0.09 0.13 -0.55 8.40 8.08 3csqA1 ASP 333 HA 0.21 0.24 0.51 -0.75 4.63 4.84 3csqA1 ASP 333 HB2 0.05 -0.07 0.16 -0.04 2.71 2.80 3csqA1 ASP 333 HB3 0.08 0.22 -0.04 -0.04 2.70 2.92 3csqA1 GLY 334 H 0.15 0.53 0.12 -0.55 8.43 8.68 3csqA1 GLY 334 HA2 -0.01 0.14 0.49 -0.51 4.01 4.12 3csqA1 GLY 334 HA3 0.04 0.12 0.03 -0.51 4.01 3.69