============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 2 1.000 -12.245 27.889 36.603 -99.200 -91.000 HIS 16 0.900 4.892 12.047 26.514 -99.200 -91.000 TYR 26 0.840 24.260 27.442 37.453 -99.200 -91.000 TRP 30 1.040 19.902 24.752 39.608 -99.200 -91.000 TRP6 30 1.020 18.304 25.849 40.963 -99.200 -91.000 TYR 39 0.840 11.753 18.143 39.194 -99.200 -91.000 TRP 44 1.040 14.814 26.871 32.719 -99.200 -91.000 TRP6 44 1.020 14.008 29.070 32.391 -99.200 -91.000 TYR 51 0.840 15.702 41.820 27.681 -99.200 -91.000 TRP 54 1.040 13.527 31.596 24.814 -99.200 -91.000 TRP6 54 1.020 13.388 29.329 24.156 -99.200 -91.000 PHE 64 1.000 -10.838 26.654 22.709 -99.200 -91.000 TYR 82 0.840 18.242 31.180 43.096 -99.200 -91.000 TYR 83 0.840 10.602 35.812 44.767 -99.200 -91.000 TYR 87 0.840 4.655 35.223 34.009 -99.200 -91.000 TRP 98 1.040 8.322 31.734 19.054 -99.200 -91.000 TRP6 98 1.020 7.353 30.254 20.592 -99.200 -91.000 PHE 110 1.000 0.306 37.623 31.126 -99.200 -91.000 PHE 124 1.000 -3.530 33.491 29.025 -99.200 -91.000 PHE 132 1.000 5.654 24.746 19.693 -99.200 -91.000 TRP 140 1.040 16.028 38.225 37.844 -99.200 -91.000 TRP6 140 1.020 15.787 38.742 35.567 -99.200 -91.000 PHE 148 1.000 5.945 26.168 32.167 -99.200 -91.000 TYR 151 0.840 -3.412 25.728 35.608 -99.200 -91.000 TYR 158 0.840 -15.505 24.311 25.091 -99.200 -91.000 TRP 186 1.040 -6.580 25.745 -6.384 -99.200 -91.000 TRP6 186 1.020 -7.646 26.553 -4.452 -99.200 -91.000 TRP 200 1.040 -1.499 35.384 -3.551 -99.200 -91.000 TRP6 200 1.020 -1.606 37.077 -1.912 -99.200 -91.000 HIS 207 0.900 -6.978 41.163 -15.624 -99.200 -91.000 TYR 209 0.840 -16.262 40.670 -16.580 -99.200 -91.000 TRP 213 1.040 -17.142 31.174 -5.238 -99.200 -91.000 TRP6 213 1.020 -16.396 28.996 -5.742 -99.200 -91.000 HIS 234 0.900 3.782 39.773 4.303 -99.200 -91.000 PHE 240 1.000 -1.193 42.927 4.293 -99.200 -91.000 PHE 244 1.000 -14.432 34.872 7.751 -99.200 -91.000 TYR 248 0.840 -26.200 27.858 5.894 -99.200 -91.000 TRP 255 1.040 -24.117 28.130 -2.927 -99.200 -91.000 TRP6 255 1.020 -22.484 26.831 -1.837 -99.200 -91.000 PHE 269 1.000 -19.066 34.783 10.748 -99.200 -91.000 TYR 275 0.840 2.679 35.913 10.329 -99.200 -91.000 PHE 283 1.000 -20.559 29.084 12.015 -99.200 -91.000 PHE 290 1.000 -21.318 20.732 -1.706 -99.200 -91.000 TYR 294 0.840 -19.901 33.502 -0.674 -99.200 -91.000 HIS 300 0.900 -3.024 46.595 -2.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqiA1 MET 272 HA 0.06 -0.13 0.19 -0.75 4.52 3.89 2qqiA1 MET 272 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.09 2qqiA1 MET 272 HB3 0.01 0.08 -0.11 -0.04 2.03 1.97 2qqiA1 MET 272 HG2 0.02 -0.01 -0.00 -0.04 2.63 2.60 2qqiA1 MET 272 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 2qqiA1 MET 272 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 2qqiA1 PHE 273 H 0.34 0.03 0.01 -0.55 8.34 8.17 2qqiA1 PHE 273 HA -0.01 0.16 0.60 -0.75 4.62 4.62 2qqiA1 PHE 273 HB2 -0.01 -0.09 -0.13 -0.04 3.15 2.88 2qqiA1 PHE 273 HB3 -0.01 -0.11 -0.08 -0.04 3.06 2.81 2qqiA1 PHE 273 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.17 2qqiA1 PHE 273 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.27 2qqiA1 PHE 273 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2qqiA1 LYS 274 H 0.13 0.16 0.08 -0.55 8.42 8.23 2qqiA1 LYS 274 HA -0.02 0.13 0.48 -0.75 4.32 4.16 2qqiA1 LYS 274 HB2 0.11 -0.02 0.04 -0.04 1.87 1.96 2qqiA1 LYS 274 HB3 0.06 0.02 -0.00 -0.04 1.79 1.83 2qqiA1 LYS 274 HG2 0.03 0.04 0.02 -0.04 1.46 1.52 2qqiA1 LYS 274 HG3 0.05 -0.01 0.06 -0.04 1.46 1.51 2qqiA1 LYS 274 HD2 0.09 -0.00 0.01 -0.04 1.69 1.75 2qqiA1 LYS 274 HD3 0.19 0.00 -0.00 -0.04 1.68 1.83 2qqiA1 LYS 274 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 2qqiA1 LYS 274 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 2qqiA1 CYS 275 H 0.13 0.01 -0.46 -0.55 8.50 7.64 2qqiA1 CYS 275 HA 0.01 0.15 0.54 -0.75 4.58 4.52 2qqiA1 CYS 275 HB2 0.05 0.12 -0.52 -0.04 2.97 2.57 2qqiA1 CYS 275 HB3 0.04 -0.01 -0.07 -0.04 2.97 2.89 2qqiA1 MET 276 H 0.04 0.21 -0.09 -0.55 8.47 8.08 2qqiA1 MET 276 HA -0.04 0.04 0.32 -0.75 4.52 4.09 2qqiA1 MET 276 HB2 -0.52 0.02 -0.37 -0.04 2.15 1.24 2qqiA1 MET 276 HB3 -0.53 -0.02 0.06 -0.04 2.03 1.50 2qqiA1 MET 276 HG2 -0.41 -0.06 -0.04 -0.04 2.63 2.07 2qqiA1 MET 276 HG3 -0.27 0.01 -0.08 -0.04 2.56 2.18 2qqiA1 MET 276 HE3 -0.49 0.02 -0.08 -0.04 2.10 1.50 2qqiA1 GLU 277 H 0.05 0.62 0.25 -0.55 8.60 8.97 2qqiA1 GLU 277 HA 0.10 0.09 0.68 -0.75 4.29 4.41 2qqiA1 GLU 277 HB2 0.04 -0.01 0.16 -0.04 2.09 2.24 2qqiA1 GLU 277 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 2qqiA1 GLU 277 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 2qqiA1 GLU 277 HG3 0.04 -0.02 0.08 -0.04 2.34 2.41 2qqiA1 ALA 278 H 0.11 0.14 0.18 -0.55 8.40 8.28 2qqiA1 ALA 278 HA -0.33 0.11 0.54 -0.75 4.34 3.91 2qqiA1 ALA 278 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 2qqiA1 LEU 279 H -0.22 0.61 0.42 -0.55 8.37 8.63 2qqiA1 LEU 279 HA -0.06 0.21 0.53 -0.75 4.35 4.28 2qqiA1 LEU 279 HB2 -0.10 -0.05 0.06 -0.04 1.64 1.52 2qqiA1 LEU 279 HB3 -0.07 0.03 0.07 -0.04 1.64 1.63 2qqiA1 LEU 279 HG -0.04 0.05 -0.18 -0.04 1.64 1.43 2qqiA1 LEU 279 HD13 0.00 0.01 -0.20 -0.04 0.93 0.71 2qqiA1 LEU 279 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.53 2qqiA1 GLY 280 H -0.14 -0.09 -0.03 -0.55 8.43 7.62 2qqiA1 GLY 280 HA2 -0.07 0.00 0.16 -0.51 4.01 3.60 2qqiA1 GLY 280 HA3 -0.08 0.28 0.85 -0.51 4.01 4.55 2qqiA1 MET 281 H -0.18 -0.01 0.15 -0.55 8.47 7.88 2qqiA1 MET 281 HA -0.18 0.21 0.53 -0.75 4.52 4.33 2qqiA1 MET 281 HB2 -0.29 -0.18 0.40 -0.04 2.15 2.04 2qqiA1 MET 281 HB3 -0.37 0.12 0.19 -0.04 2.03 1.94 2qqiA1 MET 281 HG2 -0.28 -0.17 0.08 -0.04 2.63 2.22 2qqiA1 MET 281 HG3 -0.75 0.08 -0.05 -0.04 2.56 1.80 2qqiA1 MET 281 HE3 -0.79 0.04 -0.14 -0.04 2.10 1.16 2qqiA1 GLU 282 H -0.12 -0.03 0.06 -0.55 8.60 7.96 2qqiA1 GLU 282 HA -0.03 0.26 0.40 -0.75 4.29 4.16 2qqiA1 GLU 282 HB2 -0.04 -0.06 0.07 -0.04 2.09 2.01 2qqiA1 GLU 282 HB3 -0.04 -0.13 0.03 -0.04 1.99 1.82 2qqiA1 GLU 282 HG2 -0.01 -0.02 -0.22 -0.04 2.34 2.06 2qqiA1 GLU 282 HG3 -0.00 0.28 -0.01 -0.04 2.34 2.56 2qqiA1 SER 283 H -0.05 -0.14 -0.29 -0.55 8.46 7.44 2qqiA1 SER 283 HA -0.01 0.17 0.37 -0.75 4.49 4.26 2qqiA1 SER 283 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 2qqiA1 SER 283 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2qqiA1 GLY 284 H -0.03 0.27 -0.43 -0.55 8.43 7.70 2qqiA1 GLY 284 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 2qqiA1 GLY 284 HA3 0.02 0.12 0.65 -0.51 4.01 4.29 2qqiA1 GLU 285 H -0.01 -0.08 -0.18 -0.55 8.60 7.78 2qqiA1 GLU 285 HA 0.05 0.08 0.41 -0.75 4.29 4.07 2qqiA1 GLU 285 HB2 -0.02 -0.08 0.03 -0.04 2.09 1.98 2qqiA1 GLU 285 HB3 -0.05 0.06 -0.00 -0.04 1.99 1.95 2qqiA1 GLU 285 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2qqiA1 GLU 285 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2qqiA1 ILE 286 H -0.07 0.16 -0.05 -0.55 8.25 7.75 2qqiA1 ILE 286 HA -0.19 0.10 0.78 -0.75 4.18 4.12 2qqiA1 ILE 286 HB -0.10 -0.01 -0.27 -0.04 1.89 1.48 2qqiA1 ILE 286 HG12 -0.11 0.11 -0.06 -0.04 1.49 1.38 2qqiA1 ILE 286 HG13 -0.11 0.09 -0.08 -0.04 1.21 1.07 2qqiA1 ILE 286 HG23 -0.08 0.02 -0.27 -0.04 0.93 0.57 2qqiA1 ILE 286 HD13 -0.11 -0.09 -0.31 -0.04 0.88 0.33 2qqiA1 HIS 287 H -0.19 0.11 0.09 -0.55 8.41 7.87 2qqiA1 HIS 287 HA -0.03 0.22 0.33 -0.75 4.63 4.40 2qqiA1 HIS 287 HB2 -0.02 -0.07 0.11 -0.04 3.26 3.24 2qqiA1 HIS 287 HB3 -0.02 -0.08 0.11 -0.04 3.20 3.17 2qqiA1 HIS 287 HD2 -0.02 0.27 -0.23 -0.04 6.97 6.95 2qqiA1 HIS 287 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.69 2qqiA1 SER 288 H 0.05 0.19 0.19 -0.55 8.46 8.34 2qqiA1 SER 288 HA 0.01 0.13 0.41 -0.75 4.49 4.28 2qqiA1 SER 288 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2qqiA1 SER 288 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 2qqiA1 ASP 289 H 0.05 0.06 -0.21 -0.55 8.40 7.76 2qqiA1 ASP 289 HA 0.04 0.12 0.44 -0.75 4.63 4.47 2qqiA1 ASP 289 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.70 2qqiA1 ASP 289 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2qqiA1 GLN 290 H 0.04 0.46 -0.41 -0.55 8.47 8.02 2qqiA1 GLN 290 HA 0.02 0.00 0.49 -0.75 4.36 4.12 2qqiA1 GLN 290 HB2 -0.03 0.15 0.02 -0.04 2.15 2.24 2qqiA1 GLN 290 HB3 -0.06 0.00 0.19 -0.04 2.02 2.11 2qqiA1 GLN 290 HG2 -0.07 0.00 0.01 -0.04 2.40 2.30 2qqiA1 GLN 290 HG3 -0.01 0.00 -0.01 -0.04 2.39 2.33 2qqiA1 GLN 290 HE21 -0.18 0.02 -0.03 -0.04 6.97 6.74 2qqiA1 GLN 290 HE22 -0.15 0.55 0.07 -0.04 7.69 8.12 2qqiA1 ILE 291 H 0.02 0.49 -0.30 -0.55 8.25 7.91 2qqiA1 ILE 291 HA 0.06 0.25 1.01 -0.75 4.18 4.74 2qqiA1 ILE 291 HB -0.02 0.00 0.10 -0.04 1.89 1.94 2qqiA1 ILE 291 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.29 2qqiA1 ILE 291 HG13 -0.02 -0.06 -0.24 -0.04 1.21 0.85 2qqiA1 ILE 291 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 2qqiA1 ILE 291 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 2qqiA1 THR 292 H 0.11 0.44 0.24 -0.55 8.28 8.52 2qqiA1 THR 292 HA 0.02 0.12 0.79 -0.75 4.39 4.57 2qqiA1 THR 292 HB 0.15 0.01 0.05 -0.04 4.32 4.48 2qqiA1 THR 292 HG23 0.11 0.00 -0.28 -0.04 1.22 1.01 2qqiA1 ALA 293 H -0.09 0.25 0.18 -0.55 8.40 8.20 2qqiA1 ALA 293 HA -0.44 0.18 0.91 -0.75 4.34 4.23 2qqiA1 ALA 293 HB3 -0.40 0.00 0.08 -0.04 1.41 1.05 2qqiA1 SER 294 H -1.42 0.55 0.33 -0.55 8.46 7.38 2qqiA1 SER 294 HA -1.18 0.09 0.51 -0.75 4.49 3.16 2qqiA1 SER 294 HB2 -0.62 0.04 0.07 -0.04 3.95 3.40 2qqiA1 SER 294 HB3 -2.39 0.08 0.19 -0.04 3.93 1.77 2qqiA1 SER 295 H -0.16 0.25 0.08 -0.55 8.46 8.08 2qqiA1 SER 295 HA -0.08 0.17 0.41 -0.75 4.49 4.23 2qqiA1 SER 295 HB2 -0.08 0.07 0.14 -0.04 3.95 4.04 2qqiA1 SER 295 HB3 -0.13 0.20 -0.12 -0.04 3.93 3.84 2qqiA1 GLN 296 H -0.01 0.29 0.15 -0.55 8.47 8.35 2qqiA1 GLN 296 HA 0.03 0.29 0.63 -0.75 4.36 4.55 2qqiA1 GLN 296 HB2 0.15 0.17 0.01 -0.04 2.15 2.44 2qqiA1 GLN 296 HB3 0.24 -0.04 -0.01 -0.04 2.02 2.17 2qqiA1 GLN 296 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.33 2qqiA1 GLN 296 HG3 0.03 -0.01 -0.30 -0.04 2.39 2.07 2qqiA1 GLN 296 HE21 0.03 0.00 -0.04 -0.04 6.97 6.93 2qqiA1 GLN 296 HE22 0.03 -0.03 -0.25 -0.04 7.69 7.39 2qqiA1 TYR 297 H -0.01 0.74 0.13 -0.55 8.29 8.61 2qqiA1 TYR 297 HA -0.17 0.03 0.23 -0.75 4.56 3.90 2qqiA1 TYR 297 HB2 -0.41 0.28 -0.11 -0.04 3.06 2.79 2qqiA1 TYR 297 HB3 -0.31 -0.04 0.06 -0.04 2.98 2.65 2qqiA1 TYR 297 HD2 -0.24 0.00 -0.09 -0.04 7.15 6.79 2qqiA1 TYR 297 HE2 -0.12 -0.02 -0.05 -0.04 6.85 6.62 2qqiA1 SER 298 H 0.13 0.27 -0.05 -0.55 8.46 8.26 2qqiA1 SER 298 HA -0.10 0.19 0.40 -0.75 4.49 4.22 2qqiA1 SER 298 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 2qqiA1 SER 298 HB3 -0.34 0.21 -0.27 -0.04 3.93 3.48 2qqiA1 THR 299 H 0.02 0.23 0.13 -0.55 8.28 8.10 2qqiA1 THR 299 HA 0.04 0.08 0.29 -0.75 4.39 4.04 2qqiA1 THR 299 HB 0.01 0.05 0.10 -0.04 4.32 4.44 2qqiA1 THR 299 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 2qqiA1 ASN 300 H 0.10 0.04 -0.27 -0.55 8.53 7.85 2qqiA1 ASN 300 HA -0.06 0.17 0.51 -0.75 4.76 4.63 2qqiA1 ASN 300 HB2 0.14 -0.03 -0.02 -0.04 2.88 2.93 2qqiA1 ASN 300 HB3 -0.21 0.03 0.08 -0.04 2.79 2.65 2qqiA1 ASN 300 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 2qqiA1 ASN 300 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 2qqiA1 TRP 301 H 0.23 0.35 -0.54 -0.55 7.97 7.46 2qqiA1 TRP 301 HA -0.01 0.42 0.82 -0.75 4.62 5.10 2qqiA1 TRP 301 HB2 0.03 -0.17 0.13 -0.04 3.23 3.18 2qqiA1 TRP 301 HB3 -0.15 -0.06 0.29 -0.04 3.23 3.27 2qqiA1 TRP 301 HD1 0.14 -0.13 -0.27 -0.04 7.22 6.93 2qqiA1 TRP 301 HE1 0.01 -0.05 -0.10 -0.04 10.20 10.02 2qqiA1 TRP 301 HE3 -0.20 0.14 -0.25 -0.04 7.59 7.24 2qqiA1 TRP 301 HZ2 -0.04 -0.15 -0.02 -0.04 7.44 7.19 2qqiA1 TRP 301 HZ3 -0.16 0.04 -0.28 -0.04 7.13 6.70 2qqiA1 TRP 301 HH2 -0.01 -0.02 -0.27 -0.04 7.19 6.85 2qqiA1 SER 302 H 0.04 0.24 -0.16 -0.55 8.46 8.04 2qqiA1 SER 302 HA 0.18 0.07 0.32 -0.75 4.49 4.30 2qqiA1 SER 302 HB2 0.05 -0.08 0.13 -0.04 3.95 4.01 2qqiA1 SER 302 HB3 0.05 0.12 0.17 -0.04 3.93 4.23 2qqiA1 ALA 303 H 0.14 0.15 0.13 -0.55 8.40 8.28 2qqiA1 ALA 303 HA -0.02 0.10 0.37 -0.75 4.34 4.04 2qqiA1 ALA 303 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 2qqiA1 GLU 304 H -0.02 0.05 -0.24 -0.55 8.60 7.84 2qqiA1 GLU 304 HA -0.08 0.14 0.45 -0.75 4.29 4.04 2qqiA1 GLU 304 HB2 -0.06 0.03 0.14 -0.04 2.09 2.16 2qqiA1 GLU 304 HB3 -0.04 0.02 0.10 -0.04 1.99 2.04 2qqiA1 GLU 304 HG2 -0.07 -0.10 -0.04 -0.04 2.34 2.09 2qqiA1 GLU 304 HG3 -0.14 0.08 -0.25 -0.04 2.34 1.99 2qqiA1 ARG 305 H -0.14 0.32 -0.54 -0.55 8.46 7.55 2qqiA1 ARG 305 HA -1.20 0.13 0.65 -0.75 4.34 3.17 2qqiA1 ARG 305 HB2 -0.13 0.17 -0.35 -0.04 1.90 1.55 2qqiA1 ARG 305 HB3 -0.36 0.08 -0.09 -0.04 1.80 1.39 2qqiA1 ARG 305 HG2 -0.82 -0.00 -0.08 -0.04 1.67 0.73 2qqiA1 ARG 305 HG3 -0.24 -0.17 -0.10 -0.04 1.67 1.11 2qqiA1 ARG 305 HD2 -0.22 0.01 -0.20 -0.04 3.22 2.77 2qqiA1 ARG 305 HD3 -0.11 0.32 0.03 -0.04 3.22 3.43 2qqiA1 SER 306 H -0.07 0.40 -0.44 -0.55 8.46 7.81 2qqiA1 SER 306 HA 0.15 0.23 0.74 -0.75 4.49 4.86 2qqiA1 SER 306 HB2 0.30 -0.12 0.08 -0.04 3.95 4.17 2qqiA1 SER 306 HB3 0.13 -0.02 0.13 -0.04 3.93 4.13 2qqiA1 ARG 307 H -0.14 0.20 -0.42 -0.55 8.46 7.55 2qqiA1 ARG 307 HA -0.23 -0.03 0.41 -0.75 4.34 3.73 2qqiA1 ARG 307 HB2 0.10 -0.01 0.00 -0.04 1.90 1.96 2qqiA1 ARG 307 HB3 -0.02 0.05 -0.17 -0.04 1.80 1.63 2qqiA1 ARG 307 HG2 -0.12 -0.09 0.06 -0.04 1.67 1.48 2qqiA1 ARG 307 HG3 -0.11 0.15 0.11 -0.04 1.67 1.78 2qqiA1 ARG 307 HD2 0.10 -0.05 0.06 -0.04 3.22 3.29 2qqiA1 ARG 307 HD3 0.01 0.20 0.11 -0.04 3.22 3.50 2qqiA1 LEU 308 H -0.15 0.16 0.13 -0.55 8.37 7.96 2qqiA1 LEU 308 HA 0.04 0.01 0.19 -0.75 4.35 3.83 2qqiA1 LEU 308 HB2 -0.06 -0.01 -0.28 -0.04 1.64 1.25 2qqiA1 LEU 308 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 2qqiA1 LEU 308 HG 0.05 0.08 -0.14 -0.04 1.64 1.59 2qqiA1 LEU 308 HD13 0.09 -0.00 -0.31 -0.04 0.93 0.66 2qqiA1 LEU 308 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.78 2qqiA1 ASN 309 H 0.07 0.13 0.08 -0.55 8.53 8.26 2qqiA1 ASN 309 HA 0.05 0.06 0.26 -0.75 4.76 4.37 2qqiA1 ASN 309 HB2 0.02 0.13 -0.26 -0.04 2.88 2.73 2qqiA1 ASN 309 HB3 0.01 -0.00 0.12 -0.04 2.79 2.87 2qqiA1 ASN 309 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.90 2qqiA1 ASN 309 HD22 0.03 -0.01 -0.23 -0.04 7.74 7.49 2qqiA1 TYR 310 H 0.16 0.37 -0.32 -0.55 8.29 7.95 2qqiA1 TYR 310 HA -0.02 0.02 0.36 -0.75 4.56 4.15 2qqiA1 TYR 310 HB2 -0.02 0.11 0.02 -0.04 3.06 3.14 2qqiA1 TYR 310 HB3 -0.01 0.11 0.03 -0.04 2.98 3.07 2qqiA1 TYR 310 HD2 -0.06 0.10 -0.12 -0.04 7.15 7.03 2qqiA1 TYR 310 HE2 -0.06 0.02 0.02 -0.04 6.85 6.78 2qqiA1 PRO 311 HA -0.09 0.12 0.30 -0.51 4.44 4.26 2qqiA1 PRO 311 HB2 -0.16 -0.04 0.05 -0.04 2.28 2.08 2qqiA1 PRO 311 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 2qqiA1 PRO 311 HG2 -0.47 -0.02 0.06 -0.04 2.03 1.57 2qqiA1 PRO 311 HG3 -0.31 0.01 0.09 -0.04 2.03 1.77 2qqiA1 PRO 311 HD2 -1.70 0.05 0.19 -0.04 3.68 2.18 2qqiA1 PRO 311 HD3 -0.43 0.18 0.25 -0.04 3.65 3.61 2qqiA1 GLU 312 H -0.17 0.18 -0.26 -0.55 8.60 7.81 2qqiA1 GLU 312 HA -0.08 0.12 1.04 -0.75 4.29 4.63 2qqiA1 GLU 312 HB2 -0.11 -0.01 -0.11 -0.04 2.09 1.82 2qqiA1 GLU 312 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 2qqiA1 GLU 312 HG2 -0.15 0.00 -0.14 -0.04 2.34 2.02 2qqiA1 GLU 312 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 2qqiA1 ASN 313 H -0.14 0.15 0.16 -0.55 8.53 8.16 2qqiA1 ASN 313 HA -0.43 0.02 0.23 -0.75 4.76 3.83 2qqiA1 ASN 313 HB2 -0.80 0.37 0.20 -0.04 2.88 2.61 2qqiA1 ASN 313 HB3 -2.59 -0.10 0.23 -0.04 2.79 0.29 2qqiA1 ASN 313 HD21 -0.35 -0.15 0.01 -0.04 7.03 6.49 2qqiA1 ASN 313 HD22 -0.78 0.43 0.06 -0.04 7.74 7.41 2qqiA1 GLY 314 H -0.52 0.23 0.19 -0.55 8.43 7.79 2qqiA1 GLY 314 HA2 0.05 0.40 0.31 -0.51 4.01 4.27 2qqiA1 GLY 314 HA3 0.17 0.00 0.14 -0.51 4.01 3.81 2qqiA1 TRP 315 H 0.35 0.52 0.01 -0.55 7.97 8.30 2qqiA1 TRP 315 HA 0.09 0.24 0.44 -0.75 4.62 4.63 2qqiA1 TRP 315 HB2 0.03 0.02 -0.02 -0.04 3.23 3.22 2qqiA1 TRP 315 HB3 0.07 0.07 0.13 -0.04 3.23 3.47 2qqiA1 TRP 315 HD1 -0.00 -0.06 -0.31 -0.04 7.22 6.80 2qqiA1 TRP 315 HE1 -0.12 0.29 0.04 -0.04 10.20 10.37 2qqiA1 TRP 315 HE3 0.02 0.00 -0.09 -0.04 7.59 7.47 2qqiA1 TRP 315 HZ2 -0.24 -0.11 0.04 -0.04 7.44 7.08 2qqiA1 TRP 315 HZ3 -0.06 0.00 -0.16 -0.04 7.13 6.87 2qqiA1 TRP 315 HH2 -0.12 -0.03 -0.21 -0.04 7.19 6.79 2qqiA1 THR 316 H -0.20 0.58 0.30 -0.55 8.28 8.40 2qqiA1 THR 316 HA -1.12 0.18 0.63 -0.75 4.39 3.32 2qqiA1 THR 316 HB -0.50 -0.14 0.10 -0.04 4.32 3.75 2qqiA1 THR 316 HG23 -0.82 0.04 -0.11 -0.04 1.22 0.30 2qqiA1 PRO 317 HA -0.25 0.24 0.26 -0.51 4.44 4.19 2qqiA1 PRO 317 HB2 -0.26 -0.11 0.05 -0.04 2.28 1.92 2qqiA1 PRO 317 HB3 -0.15 0.02 0.10 -0.04 2.02 1.95 2qqiA1 PRO 317 HG2 -0.56 0.11 -0.05 -0.04 2.03 1.49 2qqiA1 PRO 317 HG3 -0.58 0.02 0.06 -0.04 2.03 1.49 2qqiA1 PRO 317 HD2 -0.97 0.26 0.12 -0.04 3.68 3.05 2qqiA1 PRO 317 HD3 -2.17 0.13 -0.02 -0.04 3.65 1.55 2qqiA1 GLY 318 H -0.13 0.08 -0.15 -0.55 8.43 7.68 2qqiA1 GLY 318 HA2 -0.05 0.13 0.23 -0.51 4.01 3.81 2qqiA1 GLY 318 HA3 -0.09 0.06 0.15 -0.51 4.01 3.62 2qqiA1 GLU 319 H -0.19 0.11 -0.21 -0.55 8.60 7.76 2qqiA1 GLU 319 HA -0.13 0.00 0.56 -0.75 4.29 3.96 2qqiA1 GLU 319 HB2 -0.11 -0.06 -0.10 -0.04 2.09 1.77 2qqiA1 GLU 319 HB3 -0.10 0.00 -0.28 -0.04 1.99 1.57 2qqiA1 GLU 319 HG2 -0.06 0.02 0.00 -0.04 2.34 2.27 2qqiA1 GLU 319 HG3 -0.07 0.00 -0.14 -0.04 2.34 2.10 2qqiA1 ASP 320 H -0.16 0.24 -0.01 -0.55 8.40 7.92 2qqiA1 ASP 320 HA -0.63 0.12 0.70 -0.75 4.63 4.07 2qqiA1 ASP 320 HB2 -0.07 0.04 0.18 -0.04 2.71 2.82 2qqiA1 ASP 320 HB3 -0.55 0.02 0.03 -0.04 2.70 2.16 2qqiA1 SER 321 H -0.33 0.38 0.03 -0.55 8.46 8.00 2qqiA1 SER 321 HA 0.28 0.21 0.71 -0.75 4.49 4.94 2qqiA1 SER 321 HB2 -0.00 0.11 -0.14 -0.04 3.95 3.87 2qqiA1 SER 321 HB3 -0.10 -0.00 -0.19 -0.04 3.93 3.60 2qqiA1 TYR 322 H 0.43 0.18 0.12 -0.55 8.29 8.46 2qqiA1 TYR 322 HA 0.32 0.38 0.32 -0.75 4.56 4.83 2qqiA1 TYR 322 HB2 0.20 0.11 0.21 -0.04 3.06 3.54 2qqiA1 TYR 322 HB3 0.25 -0.00 0.15 -0.04 2.98 3.33 2qqiA1 TYR 322 HD2 0.12 0.01 -0.03 -0.04 7.15 7.21 2qqiA1 TYR 322 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.82 2qqiA1 ARG 323 H -0.35 -0.08 -0.50 -0.55 8.46 6.98 2qqiA1 ARG 323 HA -0.17 0.18 0.61 -0.75 4.34 4.21 2qqiA1 ARG 323 HB2 -0.26 -0.07 -0.03 -0.04 1.90 1.49 2qqiA1 ARG 323 HB3 -0.13 0.02 0.06 -0.04 1.80 1.71 2qqiA1 ARG 323 HG2 -0.27 0.05 -0.01 -0.04 1.67 1.40 2qqiA1 ARG 323 HG3 -1.26 -0.05 -0.09 -0.04 1.67 0.23 2qqiA1 ARG 323 HD2 -0.14 -0.00 -0.03 -0.04 3.22 3.01 2qqiA1 ARG 323 HD3 -0.10 0.02 -0.02 -0.04 3.22 3.07 2qqiA1 GLU 324 H -0.01 0.40 -0.25 -0.55 8.60 8.18 2qqiA1 GLU 324 HA -0.17 0.08 0.74 -0.75 4.29 4.18 2qqiA1 GLU 324 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 2qqiA1 GLU 324 HB3 0.03 -0.10 0.16 -0.04 1.99 2.04 2qqiA1 GLU 324 HG2 -0.13 -0.09 -0.07 -0.04 2.34 2.01 2qqiA1 GLU 324 HG3 -0.21 0.16 0.10 -0.04 2.34 2.35 2qqiA1 TRP 325 H -0.23 0.09 0.30 -0.55 7.97 7.59 2qqiA1 TRP 325 HA -0.00 0.28 0.76 -0.75 4.62 4.90 2qqiA1 TRP 325 HB2 -0.23 0.02 -0.05 -0.04 3.23 2.93 2qqiA1 TRP 325 HB3 -0.11 0.17 -0.17 -0.04 3.23 3.07 2qqiA1 TRP 325 HD1 -0.12 0.20 -0.29 -0.04 7.22 6.96 2qqiA1 TRP 325 HE1 -0.13 0.04 -0.04 -0.04 10.20 10.03 2qqiA1 TRP 325 HE3 -0.26 0.06 -0.59 -0.04 7.59 6.75 2qqiA1 TRP 325 HZ2 -0.08 0.04 -0.10 -0.04 7.44 7.27 2qqiA1 TRP 325 HZ3 -0.10 0.04 -0.47 -0.04 7.13 6.56 2qqiA1 TRP 325 HH2 -0.04 0.05 -0.25 -0.04 7.19 6.90 2qqiA1 ILE 326 H -0.11 0.64 0.41 -0.55 8.25 8.65 2qqiA1 ILE 326 HA -0.51 0.15 0.96 -0.75 4.18 4.02 2qqiA1 ILE 326 HB -2.54 -0.02 -0.03 -0.04 1.89 -0.74 2qqiA1 ILE 326 HG12 -0.25 -0.00 -0.02 -0.04 1.49 1.18 2qqiA1 ILE 326 HG13 -0.18 0.06 -0.01 -0.04 1.21 1.04 2qqiA1 ILE 326 HG23 -0.45 0.00 -0.01 -0.04 0.93 0.43 2qqiA1 ILE 326 HD13 -0.89 0.04 -0.02 -0.04 0.88 -0.03 2qqiA1 GLN 327 H 0.01 0.67 0.42 -0.55 8.47 9.02 2qqiA1 GLN 327 HA -0.01 0.23 1.05 -0.75 4.36 4.87 2qqiA1 GLN 327 HB2 0.13 0.02 -0.05 -0.04 2.15 2.22 2qqiA1 GLN 327 HB3 -0.04 -0.07 -0.29 -0.04 2.02 1.58 2qqiA1 GLN 327 HG2 0.34 0.07 -0.12 -0.04 2.40 2.65 2qqiA1 GLN 327 HG3 0.28 -0.01 -0.43 -0.04 2.39 2.19 2qqiA1 GLN 327 HE21 0.27 0.04 -0.15 -0.04 6.97 7.09 2qqiA1 GLN 327 HE22 0.43 -0.00 -0.21 -0.04 7.69 7.87 2qqiA1 VAL 328 H 0.18 0.57 0.37 -0.55 8.24 8.81 2qqiA1 VAL 328 HA 0.11 0.33 0.95 -0.75 4.13 4.77 2qqiA1 VAL 328 HB 0.21 0.02 -0.11 -0.04 2.12 2.20 2qqiA1 VAL 328 HG13 0.18 -0.02 -0.02 -0.04 0.97 1.07 2qqiA1 VAL 328 HG23 -0.03 -0.00 -0.27 -0.04 0.95 0.62 2qqiA1 ASP 329 H -0.01 0.75 0.24 -0.55 8.40 8.83 2qqiA1 ASP 329 HA -0.81 0.08 0.76 -0.75 4.63 3.91 2qqiA1 ASP 329 HB2 -0.17 0.03 0.06 -0.04 2.71 2.59 2qqiA1 ASP 329 HB3 -0.13 -0.01 0.25 -0.04 2.70 2.77 2qqiA1 LEU 330 H -0.29 0.87 0.28 -0.55 8.37 8.69 2qqiA1 LEU 330 HA -0.13 0.04 0.54 -0.75 4.35 4.06 2qqiA1 LEU 330 HB2 -0.13 0.15 0.19 -0.04 1.64 1.81 2qqiA1 LEU 330 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.57 2qqiA1 LEU 330 HG -0.05 0.10 -0.04 -0.04 1.64 1.61 2qqiA1 LEU 330 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 2qqiA1 LEU 330 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 2qqiA1 GLY 331 H -0.32 0.03 -0.36 -0.55 8.43 7.24 2qqiA1 GLY 331 HA2 -0.16 -0.01 0.25 -0.51 4.01 3.58 2qqiA1 GLY 331 HA3 -0.13 0.16 0.50 -0.51 4.01 4.03 2qqiA1 LEU 332 H -0.13 0.36 -0.36 -0.55 8.37 7.70 2qqiA1 LEU 332 HA -0.08 0.13 0.64 -0.75 4.35 4.28 2qqiA1 LEU 332 HB2 -0.07 0.02 -0.13 -0.04 1.64 1.42 2qqiA1 LEU 332 HB3 -0.07 0.00 0.04 -0.04 1.64 1.58 2qqiA1 LEU 332 HG -0.06 0.03 -0.24 -0.04 1.64 1.33 2qqiA1 LEU 332 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 2qqiA1 LEU 332 HD23 -0.05 0.01 0.04 -0.04 0.89 0.86 2qqiA1 LEU 333 H -0.07 0.11 0.09 -0.55 8.37 7.95 2qqiA1 LEU 333 HA -0.07 0.14 0.38 -0.75 4.35 4.04 2qqiA1 LEU 333 HB2 -0.10 -0.06 0.07 -0.04 1.64 1.51 2qqiA1 LEU 333 HB3 -0.11 0.03 -0.08 -0.04 1.64 1.43 2qqiA1 LEU 333 HG -0.06 0.02 0.00 -0.04 1.64 1.56 2qqiA1 LEU 333 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.73 2qqiA1 LEU 333 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 2qqiA1 ARG 334 H -0.06 0.67 0.41 -0.55 8.46 8.93 2qqiA1 ARG 334 HA -0.09 -0.02 0.90 -0.75 4.34 4.38 2qqiA1 ARG 334 HB2 -0.00 0.01 -0.05 -0.04 1.90 1.82 2qqiA1 ARG 334 HB3 0.03 0.18 0.08 -0.04 1.80 2.05 2qqiA1 ARG 334 HG2 -0.06 0.12 -0.26 -0.04 1.67 1.43 2qqiA1 ARG 334 HG3 -0.03 -0.02 -0.08 -0.04 1.67 1.50 2qqiA1 ARG 334 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2qqiA1 ARG 334 HD3 -0.04 0.08 -0.04 -0.04 3.22 3.17 2qqiA1 PHE 335 H 0.09 0.38 0.26 -0.55 8.34 8.52 2qqiA1 PHE 335 HA 0.07 0.30 0.93 -0.75 4.62 5.16 2qqiA1 PHE 335 HB2 0.11 -0.05 0.08 -0.04 3.15 3.24 2qqiA1 PHE 335 HB3 0.10 0.02 -0.08 -0.04 3.06 3.07 2qqiA1 PHE 335 HD2 0.15 0.06 -0.24 -0.04 7.28 7.21 2qqiA1 PHE 335 HE2 0.04 0.04 -0.09 -0.04 7.38 7.33 2qqiA1 PHE 335 HZ -0.09 -0.00 -0.09 -0.04 7.32 7.10 2qqiA1 VAL 336 H 0.26 0.73 0.35 -0.55 8.24 9.04 2qqiA1 VAL 336 HA 0.12 0.21 0.96 -0.75 4.13 4.66 2qqiA1 VAL 336 HB 0.25 -0.02 0.05 -0.04 2.12 2.36 2qqiA1 VAL 336 HG13 0.16 0.00 -0.06 -0.04 0.97 1.04 2qqiA1 VAL 336 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 2qqiA1 THR 337 H 0.00 0.63 0.38 -0.55 8.28 8.74 2qqiA1 THR 337 HA 0.08 0.19 1.01 -0.75 4.39 4.90 2qqiA1 THR 337 HB -0.09 -0.01 0.07 -0.04 4.32 4.25 2qqiA1 THR 337 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.06 2qqiA1 ALA 338 H -0.24 0.32 0.31 -0.55 8.40 8.25 2qqiA1 ALA 338 HA -0.80 0.28 0.75 -0.75 4.34 3.82 2qqiA1 ALA 338 HB3 -0.22 0.01 -0.11 -0.04 1.41 1.05 2qqiA1 VAL 339 H -0.16 0.57 0.36 -0.55 8.24 8.47 2qqiA1 VAL 339 HA 0.14 0.16 0.85 -0.75 4.13 4.53 2qqiA1 VAL 339 HB 0.08 0.10 0.18 -0.04 2.12 2.44 2qqiA1 VAL 339 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 2qqiA1 VAL 339 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 2qqiA1 GLY 340 H 0.22 0.61 0.38 -0.55 8.43 9.10 2qqiA1 GLY 340 HA2 0.17 0.27 1.02 -0.51 4.01 4.96 2qqiA1 GLY 340 HA3 0.29 -0.05 0.34 -0.51 4.01 4.08 2qqiA1 THR 341 H 0.15 0.63 0.36 -0.55 8.28 8.87 2qqiA1 THR 341 HA 0.16 0.27 1.25 -0.75 4.39 5.32 2qqiA1 THR 341 HB 0.08 0.10 0.16 -0.04 4.32 4.62 2qqiA1 THR 341 HG23 -0.17 -0.03 -0.22 -0.04 1.22 0.76 2qqiA1 GLN 342 H 0.16 0.74 0.50 -0.55 8.47 9.32 2qqiA1 GLN 342 HA 0.12 0.20 0.71 -0.75 4.36 4.63 2qqiA1 GLN 342 HB2 0.13 -0.04 0.05 -0.04 2.15 2.24 2qqiA1 GLN 342 HB3 0.11 0.17 -0.01 -0.04 2.02 2.24 2qqiA1 GLN 342 HG2 0.08 0.15 -0.53 -0.04 2.40 2.07 2qqiA1 GLN 342 HG3 0.10 -0.19 -0.52 -0.04 2.39 1.74 2qqiA1 GLN 342 HE21 0.05 -0.07 -0.01 -0.04 6.97 6.90 2qqiA1 GLN 342 HE22 0.06 0.35 -0.06 -0.04 7.69 7.99 2qqiA1 GLY 343 H 0.15 0.10 0.11 -0.55 8.43 8.24 2qqiA1 GLY 343 HA2 0.24 0.24 0.83 -0.51 4.01 4.81 2qqiA1 GLY 343 HA3 0.29 0.11 0.67 -0.51 4.01 4.57 2qqiA1 ALA 344 H 0.30 0.57 0.29 -0.55 8.40 9.01 2qqiA1 ALA 344 HA 0.18 0.20 0.48 -0.75 4.34 4.44 2qqiA1 ALA 344 HB3 0.25 0.02 -0.38 -0.04 1.41 1.26 2qqiA1 ILE 345 H 0.15 0.26 0.08 -0.55 8.25 8.20 2qqiA1 ILE 345 HA 0.25 0.27 0.91 -0.75 4.18 4.86 2qqiA1 ILE 345 HB 0.10 0.00 0.04 -0.04 1.89 1.99 2qqiA1 ILE 345 HG12 0.11 0.01 -0.10 -0.04 1.49 1.47 2qqiA1 ILE 345 HG13 0.12 -0.05 -0.20 -0.04 1.21 1.04 2qqiA1 ILE 345 HG23 0.10 0.05 -0.26 -0.04 0.93 0.77 2qqiA1 ILE 345 HD13 0.06 0.00 -0.08 -0.04 0.88 0.83 2qqiA1 SER 346 H 0.40 0.60 0.10 -0.55 8.46 9.01 2qqiA1 SER 346 HA 0.32 0.08 0.62 -0.75 4.49 4.76 2qqiA1 SER 346 HB2 0.71 0.14 0.05 -0.04 3.95 4.80 2qqiA1 SER 346 HB3 0.35 -0.07 0.15 -0.04 3.93 4.32 2qqiA1 LYS 347 H -0.01 0.17 0.23 -0.55 8.42 8.26 2qqiA1 LYS 347 HA 0.03 0.16 0.44 -0.75 4.32 4.20 2qqiA1 LYS 347 HB2 -0.05 0.04 0.19 -0.04 1.87 2.00 2qqiA1 LYS 347 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.76 2qqiA1 LYS 347 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 2qqiA1 LYS 347 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 2qqiA1 LYS 347 HD2 -0.05 0.02 0.04 -0.04 1.69 1.65 2qqiA1 LYS 347 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2qqiA1 LYS 347 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2qqiA1 LYS 347 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2qqiA1 GLU 348 H 0.13 -0.01 -0.15 -0.55 8.60 8.02 2qqiA1 GLU 348 HA 0.06 0.16 0.51 -0.75 4.29 4.27 2qqiA1 GLU 348 HB2 0.17 -0.09 0.07 -0.04 2.09 2.20 2qqiA1 GLU 348 HB3 0.10 0.06 -0.05 -0.04 1.99 2.05 2qqiA1 GLU 348 HG2 0.08 -0.05 -0.00 -0.04 2.34 2.32 2qqiA1 GLU 348 HG3 0.13 0.00 -0.00 -0.04 2.34 2.43 2qqiA1 THR 349 H 0.15 -0.06 -0.14 -0.55 8.28 7.68 2qqiA1 THR 349 HA 0.06 0.29 0.68 -0.75 4.39 4.66 2qqiA1 THR 349 HB 0.06 0.07 0.05 -0.04 4.32 4.46 2qqiA1 THR 349 HG23 0.09 0.00 -0.08 -0.04 1.22 1.19 2qqiA1 LYS 350 H 0.11 0.34 -0.09 -0.55 8.42 8.22 2qqiA1 LYS 350 HA 0.08 0.18 0.27 -0.75 4.32 4.10 2qqiA1 LYS 350 HB2 0.04 0.19 -0.11 -0.04 1.87 1.95 2qqiA1 LYS 350 HB3 0.04 -0.06 0.15 -0.04 1.79 1.88 2qqiA1 LYS 350 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 2qqiA1 LYS 350 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.44 2qqiA1 LYS 350 HD2 0.06 0.01 -0.33 -0.04 1.69 1.39 2qqiA1 LYS 350 HD3 0.04 0.01 -0.33 -0.04 1.68 1.36 2qqiA1 LYS 350 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2qqiA1 LYS 350 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.86 2qqiA1 LYS 351 H 0.09 -0.10 -0.42 -0.55 8.42 7.44 2qqiA1 LYS 351 HA -0.06 0.12 0.52 -0.75 4.32 4.15 2qqiA1 LYS 351 HB2 0.01 -0.10 -0.03 -0.04 1.87 1.71 2qqiA1 LYS 351 HB3 -0.39 0.07 -0.05 -0.04 1.79 1.37 2qqiA1 LYS 351 HG2 -0.05 0.07 -0.03 -0.04 1.46 1.41 2qqiA1 LYS 351 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.33 2qqiA1 LYS 351 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 2qqiA1 LYS 351 HD3 -0.13 0.03 -0.03 -0.04 1.68 1.50 2qqiA1 LYS 351 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 2qqiA1 LYS 351 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2qqiA1 LYS 352 H -0.17 0.17 0.15 -0.55 8.42 8.02 2qqiA1 LYS 352 HA 0.09 0.15 0.75 -0.75 4.32 4.55 2qqiA1 LYS 352 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 2qqiA1 LYS 352 HB3 0.16 -0.01 -0.02 -0.04 1.79 1.88 2qqiA1 LYS 352 HG2 0.07 0.03 -0.08 -0.04 1.46 1.44 2qqiA1 LYS 352 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 2qqiA1 LYS 352 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2qqiA1 LYS 352 HD3 0.08 -0.05 0.00 -0.04 1.68 1.68 2qqiA1 LYS 352 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 2qqiA1 LYS 352 HE3 0.04 0.08 -0.00 -0.04 2.99 3.07 2qqiA1 TYR 353 H 0.28 0.70 0.34 -0.55 8.29 9.06 2qqiA1 TYR 353 HA -0.04 0.30 0.98 -0.75 4.56 5.04 2qqiA1 TYR 353 HB2 0.08 -0.01 0.02 -0.04 3.06 3.12 2qqiA1 TYR 353 HB3 -0.07 0.09 -0.20 -0.04 2.98 2.76 2qqiA1 TYR 353 HD2 -0.03 0.06 -0.23 -0.04 7.15 6.91 2qqiA1 TYR 353 HE2 -0.13 -0.04 -0.22 -0.04 6.85 6.42 2qqiA1 TYR 354 H -0.11 0.47 0.35 -0.55 8.29 8.45 2qqiA1 TYR 354 HA 0.17 0.19 0.47 -0.75 4.56 4.64 2qqiA1 TYR 354 HB2 0.15 0.04 -0.03 -0.04 3.06 3.17 2qqiA1 TYR 354 HB3 0.14 0.08 0.02 -0.04 2.98 3.18 2qqiA1 TYR 354 HD2 0.11 0.07 -0.67 -0.04 7.15 6.62 2qqiA1 TYR 354 HE2 0.05 0.06 -0.22 -0.04 6.85 6.70 2qqiA1 VAL 355 H 0.31 0.29 0.21 -0.55 8.24 8.49 2qqiA1 VAL 355 HA 0.37 0.10 1.02 -0.75 4.13 4.87 2qqiA1 VAL 355 HB 0.25 0.03 0.13 -0.04 2.12 2.49 2qqiA1 VAL 355 HG13 0.39 0.00 -0.09 -0.04 0.97 1.23 2qqiA1 VAL 355 HG23 0.20 0.01 -0.06 -0.04 0.95 1.06 2qqiA1 LYS 356 H 0.29 0.42 0.28 -0.55 8.42 8.85 2qqiA1 LYS 356 HA 0.29 0.30 0.58 -0.75 4.32 4.74 2qqiA1 LYS 356 HB2 0.11 -0.09 -0.15 -0.04 1.87 1.70 2qqiA1 LYS 356 HB3 0.14 0.02 -0.06 -0.04 1.79 1.85 2qqiA1 LYS 356 HG2 0.41 0.24 -0.09 -0.04 1.46 1.97 2qqiA1 LYS 356 HG3 0.17 -0.11 -0.14 -0.04 1.46 1.34 2qqiA1 LYS 356 HD2 0.13 0.03 -0.09 -0.04 1.69 1.72 2qqiA1 LYS 356 HD3 0.04 -0.03 -0.19 -0.04 1.68 1.46 2qqiA1 LYS 356 HE2 -0.07 -0.06 -0.26 -0.04 2.99 2.56 2qqiA1 LYS 356 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.80 2qqiA1 THR 357 H 0.24 0.27 0.25 -0.55 8.28 8.48 2qqiA1 THR 357 HA 0.11 0.38 0.72 -0.75 4.39 4.85 2qqiA1 THR 357 HB 0.03 0.09 0.02 -0.04 4.32 4.41 2qqiA1 THR 357 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.03 2qqiA1 TYR 358 H -0.12 0.57 0.23 -0.55 8.29 8.42 2qqiA1 TYR 358 HA 0.20 0.09 0.67 -0.75 4.56 4.77 2qqiA1 TYR 358 HB2 0.16 0.06 -0.16 -0.04 3.06 3.08 2qqiA1 TYR 358 HB3 0.20 -0.03 -0.23 -0.04 2.98 2.88 2qqiA1 TYR 358 HD2 0.14 0.05 -0.46 -0.04 7.15 6.84 2qqiA1 TYR 358 HE2 -0.04 -0.00 -0.26 -0.04 6.85 6.51 2qqiA1 LYS 359 H 0.30 0.58 0.27 -0.55 8.42 9.02 2qqiA1 LYS 359 HA 0.32 0.29 0.96 -0.75 4.32 5.14 2qqiA1 LYS 359 HB2 0.18 0.04 0.10 -0.04 1.87 2.15 2qqiA1 LYS 359 HB3 0.16 -0.02 0.07 -0.04 1.79 1.96 2qqiA1 LYS 359 HG2 0.09 0.16 -0.05 -0.04 1.46 1.62 2qqiA1 LYS 359 HG3 0.14 -0.08 -0.08 -0.04 1.46 1.39 2qqiA1 LYS 359 HD2 0.13 0.04 -0.03 -0.04 1.69 1.79 2qqiA1 LYS 359 HD3 0.09 -0.03 -0.03 -0.04 1.68 1.67 2qqiA1 LYS 359 HE2 0.03 0.03 -0.11 -0.04 2.99 2.90 2qqiA1 LYS 359 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 2qqiA1 ILE 360 H 0.32 0.27 0.26 -0.55 8.25 8.55 2qqiA1 ILE 360 HA 0.12 0.33 1.11 -0.75 4.18 4.99 2qqiA1 ILE 360 HB 0.11 -0.05 0.13 -0.04 1.89 2.04 2qqiA1 ILE 360 HG12 0.10 0.05 -0.11 -0.04 1.49 1.48 2qqiA1 ILE 360 HG13 0.03 -0.05 -0.36 -0.04 1.21 0.79 2qqiA1 ILE 360 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 2qqiA1 ILE 360 HD13 -0.31 -0.01 -0.09 -0.04 0.88 0.43 2qqiA1 ASP 361 H 0.03 0.63 0.28 -0.55 8.40 8.80 2qqiA1 ASP 361 HA 0.13 0.24 0.97 -0.75 4.63 5.22 2qqiA1 ASP 361 HB2 -0.15 0.01 0.00 -0.04 2.71 2.52 2qqiA1 ASP 361 HB3 0.31 -0.06 -0.18 -0.04 2.70 2.73 2qqiA1 VAL 362 H 0.19 0.70 0.36 -0.55 8.24 8.93 2qqiA1 VAL 362 HA 0.27 0.36 1.07 -0.75 4.13 5.08 2qqiA1 VAL 362 HB 0.09 -0.03 0.10 -0.04 2.12 2.24 2qqiA1 VAL 362 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.88 2qqiA1 VAL 362 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 2qqiA1 SER 363 H 0.03 0.45 0.33 -0.55 8.46 8.73 2qqiA1 SER 363 HA -0.24 0.22 0.90 -0.75 4.49 4.61 2qqiA1 SER 363 HB2 -1.42 0.14 -0.30 -0.04 3.95 2.33 2qqiA1 SER 363 HB3 -1.29 -0.01 -0.02 -0.04 3.93 2.57 2qqiA1 SER 364 H -0.18 0.30 0.17 -0.55 8.46 8.20 2qqiA1 SER 364 HA -0.04 -0.02 0.62 -0.75 4.49 4.29 2qqiA1 SER 364 HB2 -0.08 0.01 0.11 -0.04 3.95 3.96 2qqiA1 SER 364 HB3 -0.10 0.14 0.14 -0.04 3.93 4.06 2qqiA1 ASN 365 H -0.31 -0.15 -0.17 -0.55 8.53 7.35 2qqiA1 ASN 365 HA 0.02 0.32 0.89 -0.75 4.76 5.24 2qqiA1 ASN 365 HB2 -0.12 0.09 0.03 -0.04 2.88 2.84 2qqiA1 ASN 365 HB3 -0.11 0.14 -0.21 -0.04 2.79 2.58 2qqiA1 ASN 365 HD21 -0.15 0.01 -0.01 -0.04 7.03 6.84 2qqiA1 ASN 365 HD22 -0.13 0.18 -0.07 -0.04 7.74 7.68 2qqiA1 GLY 366 H -0.90 -0.08 -0.07 -0.55 8.43 6.83 2qqiA1 GLY 366 HA2 -1.93 0.02 0.14 -0.51 4.01 1.73 2qqiA1 GLY 366 HA3 -1.54 0.20 0.37 -0.51 4.01 2.53 2qqiA1 GLU 367 H -0.59 -0.16 -0.35 -0.55 8.60 6.96 2qqiA1 GLU 367 HA -0.13 0.24 0.77 -0.75 4.29 4.42 2qqiA1 GLU 367 HB2 -0.18 -0.08 -0.04 -0.04 2.09 1.75 2qqiA1 GLU 367 HB3 -0.09 0.04 -0.08 -0.04 1.99 1.82 2qqiA1 GLU 367 HG2 -0.09 0.05 -0.15 -0.04 2.34 2.12 2qqiA1 GLU 367 HG3 -0.18 0.07 -0.31 -0.04 2.34 1.88 2qqiA1 ASP 368 H -0.41 -0.06 0.03 -0.55 8.40 7.41 2qqiA1 ASP 368 HA -0.06 0.22 0.80 -0.75 4.63 4.83 2qqiA1 ASP 368 HB2 -0.16 -0.12 0.15 -0.04 2.71 2.54 2qqiA1 ASP 368 HB3 0.10 0.06 -0.04 -0.04 2.70 2.78 2qqiA1 TRP 369 H 0.15 0.27 0.08 -0.55 7.97 7.92 2qqiA1 TRP 369 HA -0.07 0.18 0.63 -0.75 4.62 4.61 2qqiA1 TRP 369 HB2 -0.09 0.04 -0.02 -0.04 3.23 3.11 2qqiA1 TRP 369 HB3 -0.11 -0.01 -0.20 -0.04 3.23 2.87 2qqiA1 TRP 369 HD1 -0.16 0.13 -0.19 -0.04 7.22 6.95 2qqiA1 TRP 369 HE1 -0.31 0.18 -0.26 -0.04 10.20 9.76 2qqiA1 TRP 369 HE3 -0.12 -0.02 -0.52 -0.04 7.59 6.89 2qqiA1 TRP 369 HZ2 -0.51 0.16 -0.16 -0.04 7.44 6.88 2qqiA1 TRP 369 HZ3 -0.05 0.05 -0.41 -0.04 7.13 6.67 2qqiA1 TRP 369 HH2 -0.16 -0.00 -0.25 -0.04 7.19 6.74 2qqiA1 ILE 370 H 0.18 0.65 0.33 -0.55 8.25 8.86 2qqiA1 ILE 370 HA 0.11 0.18 0.99 -0.75 4.18 4.70 2qqiA1 ILE 370 HB 0.06 0.01 0.17 -0.04 1.89 2.09 2qqiA1 ILE 370 HG12 0.03 0.05 -0.17 -0.04 1.49 1.36 2qqiA1 ILE 370 HG13 0.03 -0.21 -0.00 -0.04 1.21 0.99 2qqiA1 ILE 370 HG23 0.05 0.03 -0.08 -0.04 0.93 0.90 2qqiA1 ILE 370 HD13 0.13 0.07 -0.13 -0.04 0.88 0.92 2qqiA1 THR 371 H 0.08 0.17 0.16 -0.55 8.28 8.14 2qqiA1 THR 371 HA 0.10 0.14 0.79 -0.75 4.39 4.66 2qqiA1 THR 371 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 2qqiA1 THR 371 HG23 0.07 0.05 -0.05 -0.04 1.22 1.26 2qqiA1 ILE 372 H 0.10 0.64 0.43 -0.55 8.25 8.87 2qqiA1 ILE 372 HA 0.02 0.03 0.62 -0.75 4.18 4.10 2qqiA1 ILE 372 HB 0.24 -0.04 0.23 -0.04 1.89 2.28 2qqiA1 ILE 372 HG12 -0.08 0.00 0.02 -0.04 1.49 1.39 2qqiA1 ILE 372 HG13 0.04 0.07 0.05 -0.04 1.21 1.33 2qqiA1 ILE 372 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2qqiA1 ILE 372 HD13 -0.35 -0.01 -0.04 -0.04 0.88 0.43 2qqiA1 LYS 373 H -0.01 0.21 0.24 -0.55 8.42 8.31 2qqiA1 LYS 373 HA -0.03 0.11 0.84 -0.75 4.32 4.48 2qqiA1 LYS 373 HB2 -0.00 0.01 -0.15 -0.04 1.87 1.69 2qqiA1 LYS 373 HB3 -0.01 -0.01 -0.54 -0.04 1.79 1.19 2qqiA1 LYS 373 HG2 0.01 -0.05 -0.55 -0.04 1.46 0.83 2qqiA1 LYS 373 HG3 0.02 0.29 -0.33 -0.04 1.46 1.40 2qqiA1 LYS 373 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.55 2qqiA1 LYS 373 HD3 0.00 0.00 -0.33 -0.04 1.68 1.31 2qqiA1 LYS 373 HE2 0.01 0.00 -0.14 -0.04 2.99 2.83 2qqiA1 LYS 373 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 2qqiA1 GLU 374 H -0.05 0.76 0.09 -0.55 8.60 8.86 2qqiA1 GLU 374 HA -0.02 0.11 0.80 -0.75 4.29 4.42 2qqiA1 GLU 374 HB2 -0.07 0.01 0.01 -0.04 2.09 2.00 2qqiA1 GLU 374 HB3 -0.05 0.03 0.17 -0.04 1.99 2.10 2qqiA1 GLU 374 HG2 -0.04 0.00 0.02 -0.04 2.34 2.28 2qqiA1 GLU 374 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.15 2qqiA1 GLY 375 H -0.01 0.17 0.04 -0.55 8.43 8.08 2qqiA1 GLY 375 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2qqiA1 GLY 375 HA3 -0.01 0.04 0.63 -0.51 4.01 4.16 2qqiA1 ASN 376 H -0.01 0.15 0.18 -0.55 8.53 8.30 2qqiA1 ASN 376 HA -0.01 0.20 0.69 -0.75 4.76 4.90 2qqiA1 ASN 376 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 2qqiA1 ASN 376 HB3 -0.01 0.02 0.17 -0.04 2.79 2.93 2qqiA1 ASN 376 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.98 2qqiA1 ASN 376 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2qqiA1 LYS 377 H -0.02 0.34 -0.36 -0.55 8.42 7.82 2qqiA1 LYS 377 HA -0.02 0.21 0.79 -0.75 4.32 4.55 2qqiA1 LYS 377 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.73 2qqiA1 LYS 377 HB3 -0.03 0.06 0.16 -0.04 1.79 1.94 2qqiA1 LYS 377 HG2 -0.04 0.19 -0.14 -0.04 1.46 1.42 2qqiA1 LYS 377 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.41 2qqiA1 LYS 377 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2qqiA1 LYS 377 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 2qqiA1 LYS 377 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 2qqiA1 LYS 377 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2qqiA1 PRO 378 HA -0.01 0.17 0.43 -0.51 4.44 4.52 2qqiA1 PRO 378 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.18 2qqiA1 PRO 378 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 2qqiA1 PRO 378 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2qqiA1 PRO 378 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 2qqiA1 PRO 378 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 2qqiA1 PRO 378 HD3 -0.00 0.29 0.23 -0.04 3.65 4.12 2qqiA1 VAL 379 H -0.07 0.70 0.40 -0.55 8.24 8.72 2qqiA1 VAL 379 HA -0.22 0.05 0.52 -0.75 4.13 3.72 2qqiA1 VAL 379 HB -0.51 -0.02 0.06 -0.04 2.12 1.62 2qqiA1 VAL 379 HG13 -1.11 -0.01 -0.24 -0.04 0.97 -0.44 2qqiA1 VAL 379 HG23 -0.18 -0.01 -0.19 -0.04 0.95 0.52 2qqiA1 LEU 380 H -0.19 0.17 0.11 -0.55 8.37 7.91 2qqiA1 LEU 380 HA -0.06 0.16 0.73 -0.75 4.35 4.43 2qqiA1 LEU 380 HB2 -0.09 -0.02 0.17 -0.04 1.64 1.66 2qqiA1 LEU 380 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.55 2qqiA1 LEU 380 HG -0.06 0.12 -0.11 -0.04 1.64 1.55 2qqiA1 LEU 380 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 2qqiA1 LEU 380 HD23 0.00 0.01 -0.16 -0.04 0.89 0.71 2qqiA1 PHE 381 H -0.04 0.60 0.18 -0.55 8.34 8.53 2qqiA1 PHE 381 HA -0.13 0.01 0.41 -0.75 4.62 4.15 2qqiA1 PHE 381 HB2 -1.12 0.06 0.04 -0.04 3.15 2.09 2qqiA1 PHE 381 HB3 -0.47 0.04 -0.08 -0.04 3.06 2.51 2qqiA1 PHE 381 HD2 -0.01 0.08 0.02 -0.04 7.28 7.33 2qqiA1 PHE 381 HE2 0.14 -0.01 -0.03 -0.04 7.38 7.44 2qqiA1 PHE 381 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 2qqiA1 GLN 382 H 0.05 0.11 0.19 -0.55 8.47 8.27 2qqiA1 GLN 382 HA 0.04 0.13 0.81 -0.75 4.36 4.59 2qqiA1 GLN 382 HB2 0.06 -0.05 0.21 -0.04 2.15 2.33 2qqiA1 GLN 382 HB3 0.06 0.08 0.04 -0.04 2.02 2.16 2qqiA1 GLN 382 HG2 -0.01 0.03 0.06 -0.04 2.40 2.44 2qqiA1 GLN 382 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 2qqiA1 GLN 382 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 2qqiA1 GLN 382 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2qqiA1 GLY 383 H 0.16 0.74 0.17 -0.55 8.43 8.94 2qqiA1 GLY 383 HA2 0.36 0.07 0.51 -0.51 4.01 4.44 2qqiA1 GLY 383 HA3 0.41 -0.04 0.14 -0.51 4.01 4.01 2qqiA1 ASN 384 H 0.28 0.60 0.29 -0.55 8.53 9.15 2qqiA1 ASN 384 HA 0.08 0.10 0.34 -0.75 4.76 4.52 2qqiA1 ASN 384 HB2 0.25 0.03 0.04 -0.04 2.88 3.15 2qqiA1 ASN 384 HB3 -0.03 0.04 0.13 -0.04 2.79 2.89 2qqiA1 ASN 384 HD21 0.11 0.39 0.10 -0.04 7.03 7.59 2qqiA1 ASN 384 HD22 0.05 -0.11 -0.04 -0.04 7.74 7.61 2qqiA1 THR 385 H -0.11 0.10 0.16 -0.55 8.28 7.88 2qqiA1 THR 385 HA -0.02 0.20 0.81 -0.75 4.39 4.63 2qqiA1 THR 385 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 2qqiA1 THR 385 HG23 0.04 0.03 -0.15 -0.04 1.22 1.10 2qqiA1 ASN 386 H -0.56 0.27 0.13 -0.55 8.53 7.82 2qqiA1 ASN 386 HA -0.63 0.16 0.37 -0.75 4.76 3.90 2qqiA1 ASN 386 HB2 -0.10 0.04 0.14 -0.04 2.88 2.91 2qqiA1 ASN 386 HB3 -0.16 0.19 -0.07 -0.04 2.79 2.72 2qqiA1 ASN 386 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 2qqiA1 ASN 386 HD22 -0.05 0.10 -0.08 -0.04 7.74 7.66 2qqiA1 PRO 387 HA 0.14 0.11 0.75 -0.51 4.44 4.93 2qqiA1 PRO 387 HB2 0.17 -0.02 -0.29 -0.04 2.28 2.10 2qqiA1 PRO 387 HB3 0.28 0.11 -0.06 -0.04 2.02 2.31 2qqiA1 PRO 387 HG2 0.08 0.06 -0.13 -0.04 2.03 2.00 2qqiA1 PRO 387 HG3 0.12 0.05 -0.05 -0.04 2.03 2.11 2qqiA1 PRO 387 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 2qqiA1 PRO 387 HD3 0.08 0.15 0.06 -0.04 3.65 3.90 2qqiA1 THR 388 H 0.01 -0.03 -0.17 -0.55 8.28 7.54 2qqiA1 THR 388 HA 0.06 0.33 0.94 -0.75 4.39 4.96 2qqiA1 THR 388 HB 0.03 0.03 -0.04 -0.04 4.32 4.30 2qqiA1 THR 388 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 2qqiA1 ASP 389 H 0.00 -0.07 -0.03 -0.55 8.40 7.75 2qqiA1 ASP 389 HA 0.03 0.10 0.39 -0.75 4.63 4.39 2qqiA1 ASP 389 HB2 0.00 -0.06 -0.05 -0.04 2.71 2.57 2qqiA1 ASP 389 HB3 0.02 0.12 -0.01 -0.04 2.70 2.79 2qqiA1 VAL 390 H 0.04 0.09 0.15 -0.55 8.24 7.98 2qqiA1 VAL 390 HA 0.08 0.37 0.72 -0.75 4.13 4.55 2qqiA1 VAL 390 HB 0.06 -0.04 0.09 -0.04 2.12 2.18 2qqiA1 VAL 390 HG13 0.10 -0.04 -0.24 -0.04 0.97 0.75 2qqiA1 VAL 390 HG23 0.07 0.01 -0.09 -0.04 0.95 0.90 2qqiA1 VAL 391 H 0.11 0.64 0.32 -0.55 8.24 8.75 2qqiA1 VAL 391 HA 0.07 0.12 0.82 -0.75 4.13 4.39 2qqiA1 VAL 391 HB 0.14 -0.06 0.01 -0.04 2.12 2.17 2qqiA1 VAL 391 HG13 0.12 0.05 -0.11 -0.04 0.97 1.00 2qqiA1 VAL 391 HG23 0.07 0.04 -0.15 -0.04 0.95 0.87 2qqiA1 VAL 392 H 0.05 0.15 0.12 -0.55 8.24 8.01 2qqiA1 VAL 392 HA 0.07 0.00 0.91 -0.75 4.13 4.35 2qqiA1 VAL 392 HB -0.02 0.00 0.07 -0.04 2.12 2.13 2qqiA1 VAL 392 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 2qqiA1 VAL 392 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 2qqiA1 ALA 393 H 0.05 0.87 0.31 -0.55 8.40 9.09 2qqiA1 ALA 393 HA 0.14 0.18 0.79 -0.75 4.34 4.70 2qqiA1 ALA 393 HB3 0.17 0.01 0.06 -0.04 1.41 1.60 2qqiA1 VAL 394 H 0.05 0.20 0.01 -0.55 8.24 7.95 2qqiA1 VAL 394 HA -0.21 0.14 1.05 -0.75 4.13 4.35 2qqiA1 VAL 394 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2qqiA1 VAL 394 HG13 -0.05 0.08 -0.08 -0.04 0.97 0.88 2qqiA1 VAL 394 HG23 -0.14 -0.03 -0.07 -0.04 0.95 0.66 2qqiA1 PHE 395 H -0.16 0.59 0.26 -0.55 8.34 8.48 2qqiA1 PHE 395 HA 0.15 0.08 0.47 -0.75 4.62 4.56 2qqiA1 PHE 395 HB2 0.07 0.08 0.03 -0.04 3.15 3.29 2qqiA1 PHE 395 HB3 0.10 -0.01 0.11 -0.04 3.06 3.22 2qqiA1 PHE 395 HD2 0.14 0.09 -0.16 -0.04 7.28 7.31 2qqiA1 PHE 395 HE2 -0.13 -0.03 -0.16 -0.04 7.38 7.02 2qqiA1 PHE 395 HZ -0.04 -0.04 -0.15 -0.04 7.32 7.05 2qqiA1 PRO 396 HA 0.10 0.10 0.56 -0.51 4.44 4.70 2qqiA1 PRO 396 HB2 0.07 0.01 -0.01 -0.04 2.28 2.31 2qqiA1 PRO 396 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 2qqiA1 PRO 396 HG2 0.08 0.03 0.10 -0.04 2.03 2.19 2qqiA1 PRO 396 HG3 0.06 0.02 0.10 -0.04 2.03 2.17 2qqiA1 PRO 396 HD2 0.18 0.08 0.23 -0.04 3.68 4.13 2qqiA1 PRO 396 HD3 0.17 0.14 0.19 -0.04 3.65 4.11 2qqiA1 LYS 397 H 0.17 0.19 -0.15 -0.55 8.42 8.07 2qqiA1 LYS 397 HA 0.08 0.16 0.67 -0.75 4.32 4.47 2qqiA1 LYS 397 HB2 0.08 -0.03 -0.01 -0.04 1.87 1.87 2qqiA1 LYS 397 HB3 0.06 0.05 0.10 -0.04 1.79 1.96 2qqiA1 LYS 397 HG2 0.05 0.06 -0.03 -0.04 1.46 1.50 2qqiA1 LYS 397 HG3 0.06 -0.11 -0.47 -0.04 1.46 0.90 2qqiA1 LYS 397 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 2qqiA1 LYS 397 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 2qqiA1 LYS 397 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2qqiA1 LYS 397 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2qqiA1 PRO 398 HA 0.22 0.20 0.70 -0.51 4.44 5.04 2qqiA1 PRO 398 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.22 2qqiA1 PRO 398 HB3 0.04 -0.00 0.01 -0.04 2.02 2.02 2qqiA1 PRO 398 HG2 -0.20 0.01 0.04 -0.04 2.03 1.83 2qqiA1 PRO 398 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 2qqiA1 PRO 398 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2qqiA1 PRO 398 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 2qqiA1 LEU 399 H 0.30 0.57 0.41 -0.55 8.37 9.10 2qqiA1 LEU 399 HA 0.15 0.17 0.85 -0.75 4.35 4.76 2qqiA1 LEU 399 HB2 0.20 -0.05 0.04 -0.04 1.64 1.79 2qqiA1 LEU 399 HB3 0.09 0.02 0.04 -0.04 1.64 1.74 2qqiA1 LEU 399 HG 0.09 0.08 -0.01 -0.04 1.64 1.75 2qqiA1 LEU 399 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2qqiA1 LEU 399 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 2qqiA1 ILE 400 H 0.09 0.28 0.18 -0.55 8.25 8.25 2qqiA1 ILE 400 HA -0.01 0.33 1.06 -0.75 4.18 4.80 2qqiA1 ILE 400 HB -0.02 0.18 0.10 -0.04 1.89 2.11 2qqiA1 ILE 400 HG12 -0.47 0.01 -0.16 -0.04 1.49 0.83 2qqiA1 ILE 400 HG13 0.12 -0.04 -0.22 -0.04 1.21 1.03 2qqiA1 ILE 400 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.56 2qqiA1 ILE 400 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.58 2qqiA1 THR 401 H -0.00 0.67 0.35 -0.55 8.28 8.74 2qqiA1 THR 401 HA -0.01 0.07 0.41 -0.75 4.39 4.11 2qqiA1 THR 401 HB 0.06 0.10 -0.29 -0.04 4.32 4.15 2qqiA1 THR 401 HG23 0.10 0.01 -0.33 -0.04 1.22 0.95 2qqiA1 ARG 402 H 0.02 0.28 0.18 -0.55 8.46 8.39 2qqiA1 ARG 402 HA -0.09 0.31 0.89 -0.75 4.34 4.70 2qqiA1 ARG 402 HB2 -0.06 -0.04 -0.23 -0.04 1.90 1.54 2qqiA1 ARG 402 HB3 0.07 0.08 0.00 -0.04 1.80 1.91 2qqiA1 ARG 402 HG2 -0.66 -0.09 -0.30 -0.04 1.67 0.57 2qqiA1 ARG 402 HG3 -0.23 -0.05 -0.21 -0.04 1.67 1.13 2qqiA1 ARG 402 HD2 -0.08 -0.00 -0.27 -0.04 3.22 2.83 2qqiA1 ARG 402 HD3 0.07 0.17 -0.17 -0.04 3.22 3.25 2qqiA1 PHE 403 H 0.18 0.34 0.33 -0.55 8.34 8.63 2qqiA1 PHE 403 HA 0.06 0.38 1.16 -0.75 4.62 5.47 2qqiA1 PHE 403 HB2 -0.24 -0.15 0.11 -0.04 3.15 2.82 2qqiA1 PHE 403 HB3 0.32 0.08 -0.14 -0.04 3.06 3.28 2qqiA1 PHE 403 HD2 -0.01 0.05 -0.25 -0.04 7.28 7.02 2qqiA1 PHE 403 HE2 -0.02 0.07 -0.28 -0.04 7.38 7.10 2qqiA1 PHE 403 HZ -0.03 0.09 -0.16 -0.04 7.32 7.18 2qqiA1 VAL 404 H 0.22 0.59 0.32 -0.55 8.24 8.81 2qqiA1 VAL 404 HA 0.22 0.23 1.02 -0.75 4.13 4.85 2qqiA1 VAL 404 HB 0.13 -0.04 0.12 -0.04 2.12 2.29 2qqiA1 VAL 404 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 2qqiA1 VAL 404 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.84 2qqiA1 ARG 405 H 0.12 0.75 0.32 -0.55 8.46 9.10 2qqiA1 ARG 405 HA -0.12 0.23 1.11 -0.75 4.34 4.81 2qqiA1 ARG 405 HB2 -0.64 -0.04 -0.16 -0.04 1.90 1.02 2qqiA1 ARG 405 HB3 -0.45 -0.02 0.04 -0.04 1.80 1.33 2qqiA1 ARG 405 HG2 -0.36 -0.00 -0.44 -0.04 1.67 0.84 2qqiA1 ARG 405 HG3 -0.44 0.03 -0.20 -0.04 1.67 1.02 2qqiA1 ARG 405 HD2 -1.52 -0.07 -0.19 -0.04 3.22 1.40 2qqiA1 ARG 405 HD3 -1.38 0.05 -0.21 -0.04 3.22 1.64 2qqiA1 ILE 406 H -0.20 0.80 0.42 -0.55 8.25 8.72 2qqiA1 ILE 406 HA -0.03 0.20 0.86 -0.75 4.18 4.46 2qqiA1 ILE 406 HB -0.42 -0.00 0.13 -0.04 1.89 1.56 2qqiA1 ILE 406 HG12 -0.27 0.03 -0.11 -0.04 1.49 1.10 2qqiA1 ILE 406 HG13 -0.37 -0.07 -0.24 -0.04 1.21 0.49 2qqiA1 ILE 406 HG23 -0.33 0.00 -0.18 -0.04 0.93 0.38 2qqiA1 ILE 406 HD13 -0.86 -0.00 -0.11 -0.04 0.88 -0.13 2qqiA1 LYS 407 H 0.17 0.64 0.27 -0.55 8.42 8.95 2qqiA1 LYS 407 HA 0.21 0.30 0.94 -0.75 4.32 5.01 2qqiA1 LYS 407 HB2 0.17 -0.16 0.15 -0.04 1.87 1.99 2qqiA1 LYS 407 HB3 0.19 0.19 0.04 -0.04 1.79 2.17 2qqiA1 LYS 407 HG2 0.05 0.10 -0.20 -0.04 1.46 1.36 2qqiA1 LYS 407 HG3 -0.01 -0.11 -0.55 -0.04 1.46 0.75 2qqiA1 LYS 407 HD2 -0.18 -0.03 -0.18 -0.04 1.69 1.26 2qqiA1 LYS 407 HD3 0.00 -0.10 -0.26 -0.04 1.68 1.29 2qqiA1 LYS 407 HE2 0.10 -0.06 -0.09 -0.04 2.99 2.90 2qqiA1 LYS 407 HE3 0.09 0.13 -0.07 -0.04 2.99 3.10 2qqiA1 PRO 408 HA 0.38 0.01 0.46 -0.51 4.44 4.78 2qqiA1 PRO 408 HB2 0.19 0.02 -0.06 -0.04 2.28 2.38 2qqiA1 PRO 408 HB3 0.30 -0.02 -0.02 -0.04 2.02 2.24 2qqiA1 PRO 408 HG2 0.21 -0.02 -0.08 -0.04 2.03 2.10 2qqiA1 PRO 408 HG3 0.26 0.01 -0.06 -0.04 2.03 2.20 2qqiA1 PRO 408 HD2 0.26 0.28 0.01 -0.04 3.68 4.20 2qqiA1 PRO 408 HD3 0.24 0.19 0.01 -0.04 3.65 4.05 2qqiA1 ALA 409 H 0.38 0.56 0.47 -0.55 8.40 9.27 2qqiA1 ALA 409 HA 0.31 0.18 0.92 -0.75 4.34 4.99 2qqiA1 ALA 409 HB3 0.14 -0.02 -0.11 -0.04 1.41 1.38 2qqiA1 THR 410 H 0.23 0.36 0.35 -0.55 8.28 8.68 2qqiA1 THR 410 HA -0.72 0.20 0.70 -0.75 4.39 3.82 2qqiA1 THR 410 HB -0.26 0.03 0.11 -0.04 4.32 4.16 2qqiA1 THR 410 HG23 -0.14 0.02 -0.22 -0.04 1.22 0.83 2qqiA1 TRP 411 H -0.65 0.37 0.20 -0.55 7.97 7.34 2qqiA1 TRP 411 HA 0.00 0.00 0.94 -0.75 4.62 4.82 2qqiA1 TRP 411 HB2 -0.05 0.24 -0.20 -0.04 3.23 3.18 2qqiA1 TRP 411 HB3 0.03 -0.01 -0.27 -0.04 3.23 2.93 2qqiA1 TRP 411 HD1 -0.06 -0.02 -0.65 -0.04 7.22 6.44 2qqiA1 TRP 411 HE1 -0.04 0.06 -0.18 -0.04 10.20 10.00 2qqiA1 TRP 411 HE3 0.07 0.00 -0.61 -0.04 7.59 7.01 2qqiA1 TRP 411 HZ2 0.01 0.16 -0.23 -0.04 7.44 7.33 2qqiA1 TRP 411 HZ3 0.12 0.18 -0.65 -0.04 7.13 6.74 2qqiA1 TRP 411 HH2 0.10 -0.13 -0.31 -0.04 7.19 6.81 2qqiA1 GLU 412 H -0.16 0.73 0.34 -0.55 8.60 8.97 2qqiA1 GLU 412 HA -0.11 0.11 0.90 -0.75 4.29 4.44 2qqiA1 GLU 412 HB2 -0.38 0.02 -0.03 -0.04 2.09 1.65 2qqiA1 GLU 412 HB3 -1.47 -0.01 0.10 -0.04 1.99 0.57 2qqiA1 GLU 412 HG2 -0.18 0.02 -0.08 -0.04 2.34 2.06 2qqiA1 GLU 412 HG3 -0.23 0.06 -0.20 -0.04 2.34 1.93 2qqiA1 THR 413 H -0.01 0.17 0.11 -0.55 8.28 7.99 2qqiA1 THR 413 HA -0.02 0.00 0.40 -0.75 4.39 4.02 2qqiA1 THR 413 HB -0.35 0.20 0.29 -0.04 4.32 4.41 2qqiA1 THR 413 HG23 -0.28 -0.03 -0.04 -0.04 1.22 0.83 2qqiA1 GLY 414 H 0.16 0.67 -0.33 -0.55 8.43 8.38 2qqiA1 GLY 414 HA2 -0.16 -0.00 0.16 -0.51 4.01 3.50 2qqiA1 GLY 414 HA3 -0.03 0.10 0.29 -0.51 4.01 3.85 2qqiA1 ILE 415 H -0.76 0.11 0.01 -0.55 8.25 7.06 2qqiA1 ILE 415 HA -0.30 0.06 0.40 -0.75 4.18 3.58 2qqiA1 ILE 415 HB -0.75 -0.00 0.10 -0.04 1.89 1.20 2qqiA1 ILE 415 HG12 -0.98 0.03 -0.18 -0.04 1.49 0.32 2qqiA1 ILE 415 HG13 -1.93 -0.11 -0.08 -0.04 1.21 -0.95 2qqiA1 ILE 415 HG23 -0.41 0.02 -0.19 -0.04 0.93 0.31 2qqiA1 ILE 415 HD13 -0.84 0.01 -0.06 -0.04 0.88 -0.05 2qqiA1 SER 416 H -0.01 0.23 0.08 -0.55 8.46 8.21 2qqiA1 SER 416 HA -0.23 0.37 0.16 -0.75 4.49 4.04 2qqiA1 SER 416 HB2 -0.23 -0.00 -0.11 -0.04 3.95 3.57 2qqiA1 SER 416 HB3 0.19 -0.08 -0.12 -0.04 3.93 3.88 2qqiA1 MET 417 H 0.28 0.55 0.19 -0.55 8.47 8.94 2qqiA1 MET 417 HA 0.23 0.37 1.04 -0.75 4.52 5.40 2qqiA1 MET 417 HB2 0.52 -0.07 -0.02 -0.04 2.15 2.54 2qqiA1 MET 417 HB3 0.23 0.04 0.03 -0.04 2.03 2.30 2qqiA1 MET 417 HG2 0.19 0.09 -0.00 -0.04 2.63 2.87 2qqiA1 MET 417 HG3 0.26 -0.12 -0.43 -0.04 2.56 2.22 2qqiA1 MET 417 HE3 -0.18 0.01 -0.06 -0.04 2.10 1.83 2qqiA1 ARG 418 H 0.21 0.60 0.33 -0.55 8.46 9.05 2qqiA1 ARG 418 HA 0.20 0.20 0.55 -0.75 4.34 4.53 2qqiA1 ARG 418 HB2 0.14 -0.07 0.04 -0.04 1.90 1.96 2qqiA1 ARG 418 HB3 0.10 -0.01 -0.28 -0.04 1.80 1.57 2qqiA1 ARG 418 HG2 0.13 0.23 0.13 -0.04 1.67 2.12 2qqiA1 ARG 418 HG3 0.18 -0.13 -0.39 -0.04 1.67 1.28 2qqiA1 ARG 418 HD2 0.14 -0.23 0.05 -0.04 3.22 3.13 2qqiA1 ARG 418 HD3 0.15 0.28 0.08 -0.04 3.22 3.69 2qqiA1 PHE 419 H -0.05 0.85 0.28 -0.55 8.34 8.86 2qqiA1 PHE 419 HA 0.02 0.18 0.96 -0.75 4.62 5.02 2qqiA1 PHE 419 HB2 -0.04 0.11 0.21 -0.04 3.15 3.38 2qqiA1 PHE 419 HB3 -0.02 -0.01 -0.26 -0.04 3.06 2.73 2qqiA1 PHE 419 HD2 -0.05 0.03 -0.24 -0.04 7.28 6.98 2qqiA1 PHE 419 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.06 2qqiA1 PHE 419 HZ -0.07 0.01 -0.30 -0.04 7.32 6.92 2qqiA1 GLU 420 H 0.13 0.67 0.43 -0.55 8.60 9.29 2qqiA1 GLU 420 HA -0.30 0.03 0.77 -0.75 4.29 4.04 2qqiA1 GLU 420 HB2 -0.14 0.02 0.03 -0.04 2.09 1.97 2qqiA1 GLU 420 HB3 -0.21 0.03 0.06 -0.04 1.99 1.83 2qqiA1 GLU 420 HG2 -0.47 0.06 0.02 -0.04 2.34 1.90 2qqiA1 GLU 420 HG3 -0.95 0.15 -0.07 -0.04 2.34 1.42 2qqiA1 VAL 421 H -0.26 0.05 0.24 -0.55 8.24 7.71 2qqiA1 VAL 421 HA -0.04 0.28 1.07 -0.75 4.13 4.68 2qqiA1 VAL 421 HB -0.05 -0.09 0.09 -0.04 2.12 2.04 2qqiA1 VAL 421 HG13 0.04 0.04 -0.03 -0.04 0.97 0.99 2qqiA1 VAL 421 HG23 0.20 0.01 -0.10 -0.04 0.95 1.02 2qqiA1 TYR 422 H 0.03 0.81 0.32 -0.55 8.29 8.90 2qqiA1 TYR 422 HA -0.04 0.30 0.81 -0.75 4.56 4.87 2qqiA1 TYR 422 HB2 -0.15 -0.05 -0.04 -0.04 3.06 2.77 2qqiA1 TYR 422 HB3 -0.13 0.03 -0.24 -0.04 2.98 2.60 2qqiA1 TYR 422 HD2 -0.07 0.06 -0.53 -0.04 7.15 6.57 2qqiA1 TYR 422 HE2 -0.02 -0.01 -0.19 -0.04 6.85 6.60 2qqiA1 GLY 423 H 0.07 0.65 0.15 -0.55 8.43 8.76 2qqiA1 GLY 423 HA2 0.07 0.06 0.15 -0.51 4.01 3.78 2qqiA1 GLY 423 HA3 0.09 0.36 0.61 -0.51 4.01 4.57 2qqiA1 CYS 424 H 0.17 0.67 0.31 -0.55 8.50 9.10 2qqiA1 CYS 424 HA 0.05 0.08 0.45 -0.75 4.58 4.41 2qqiA1 CYS 424 HB2 0.03 0.00 0.20 -0.04 2.97 3.16 2qqiA1 CYS 424 HB3 0.04 0.05 -0.03 -0.04 2.97 2.98 2qqiA1 LYS 425 H 0.05 0.18 0.18 -0.55 8.42 8.28 2qqiA1 LYS 425 HA 0.03 0.15 0.76 -0.75 4.32 4.50 2qqiA1 LYS 425 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2qqiA1 LYS 425 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 2qqiA1 LYS 425 HG2 -0.00 0.08 0.03 -0.04 1.46 1.52 2qqiA1 LYS 425 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 2qqiA1 LYS 425 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2qqiA1 LYS 425 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2qqiA1 LYS 425 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2qqiA1 LYS 425 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 2qqiA1 ILE 426 H -0.02 0.25 0.20 -0.55 8.25 8.13 2qqiA1 ILE 426 HA 0.30 0.09 0.33 -0.75 4.18 4.15 2qqiA1 ILE 426 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 2qqiA1 ILE 426 HG12 -1.16 0.02 -0.09 -0.04 1.49 0.22 2qqiA1 ILE 426 HG13 -0.35 -0.07 0.01 -0.04 1.21 0.76 2qqiA1 ILE 426 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.81 2qqiA1 ILE 426 HD13 -0.30 0.02 -0.17 -0.04 0.88 0.39 2qqiA1 THR 427 H 0.05 0.01 -0.23 -0.55 8.28 7.56 2qqiA1 THR 427 HA 0.09 0.18 0.29 -0.75 4.39 4.20 2qqiA1 THR 427 HB 0.03 0.02 0.03 -0.04 4.32 4.36 2qqiA1 THR 427 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2qqiA1 ASP 428 H 0.09 0.48 -0.48 -0.55 8.40 7.95 2qqiA1 ASP 428 HA -0.02 0.03 0.45 -0.75 4.63 4.33 2qqiA1 ASP 428 HB2 -0.08 0.18 0.11 -0.04 2.71 2.88 2qqiA1 ASP 428 HB3 -0.17 0.04 0.09 -0.04 2.70 2.61 2qqiA1 TYR 429 H 0.25 0.23 -0.39 -0.55 8.29 7.83 2qqiA1 TYR 429 HA 0.03 0.14 0.67 -0.75 4.56 4.64 2qqiA1 TYR 429 HB2 0.08 0.08 0.03 -0.04 3.06 3.20 2qqiA1 TYR 429 HB3 0.03 0.05 -0.00 -0.04 2.98 3.02 2qqiA1 TYR 429 HD2 0.11 0.07 -0.00 -0.04 7.15 7.29 2qqiA1 TYR 429 HE2 -0.09 -0.06 -0.10 -0.04 6.85 6.57 2qqiA1 PRO 430 HA 0.05 0.02 0.41 -0.51 4.44 4.41 2qqiA1 PRO 430 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 2qqiA1 PRO 430 HB3 0.04 0.01 0.06 -0.04 2.02 2.08 2qqiA1 PRO 430 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 2qqiA1 PRO 430 HG3 0.05 0.06 0.07 -0.04 2.03 2.18 2qqiA1 PRO 430 HD2 0.21 0.07 0.15 -0.04 3.68 4.07 2qqiA1 PRO 430 HD3 0.12 0.19 0.21 -0.04 3.65 4.13 2qqiA1 CYS 431 H 0.04 0.12 0.12 -0.55 8.50 8.23 2qqiA1 CYS 431 HA 0.02 -0.02 0.25 -0.75 4.58 4.08 2qqiA1 CYS 431 HB2 0.02 -0.01 -0.08 -0.04 2.97 2.87 2qqiA1 CYS 431 HB3 0.02 0.12 -0.15 -0.04 2.97 2.91 2qqiA1 SER 432 H 0.04 0.08 -0.08 -0.55 8.46 7.95 2qqiA1 SER 432 HA 0.02 0.00 0.69 -0.75 4.49 4.45 2qqiA1 SER 432 HB2 0.11 0.00 -0.59 -0.04 3.95 3.43 2qqiA1 SER 432 HB3 0.13 0.00 -0.08 -0.04 3.93 3.94 2qqiA1 GLY 433 H 0.02 0.33 0.14 -0.55 8.43 8.37 2qqiA1 GLY 433 HA2 0.01 0.03 0.64 -0.51 4.01 4.18 2qqiA1 GLY 433 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2qqiA1 MET 434 H -0.01 0.11 0.17 -0.55 8.47 8.20 2qqiA1 MET 434 HA -0.01 0.25 0.80 -0.75 4.52 4.81 2qqiA1 MET 434 HB2 -0.02 0.01 0.19 -0.04 2.15 2.30 2qqiA1 MET 434 HB3 -0.02 -0.16 0.13 -0.04 2.03 1.93 2qqiA1 MET 434 HG2 -0.03 0.06 -0.04 -0.04 2.63 2.58 2qqiA1 MET 434 HG3 -0.03 0.01 0.06 -0.04 2.56 2.56 2qqiA1 MET 434 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.96 2qqiA1 LEU 435 H 0.00 0.52 0.31 -0.55 8.37 8.66 2qqiA1 LEU 435 HA 0.00 0.15 0.16 -0.75 4.35 3.90 2qqiA1 LEU 435 HB2 0.01 -0.11 0.03 -0.04 1.64 1.53 2qqiA1 LEU 435 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 2qqiA1 LEU 435 HG 0.01 0.08 -0.32 -0.04 1.64 1.37 2qqiA1 LEU 435 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 2qqiA1 LEU 435 HD23 0.00 -0.01 -0.36 -0.04 0.89 0.48 2qqiA1 GLY 436 H -0.00 -0.14 -0.07 -0.55 8.43 7.67 2qqiA1 GLY 436 HA2 -0.00 -0.03 0.11 -0.51 4.01 3.58 2qqiA1 GLY 436 HA3 0.00 0.30 0.82 -0.51 4.01 4.63 2qqiA1 MET 437 H -0.00 -0.03 0.19 -0.55 8.47 8.07 2qqiA1 MET 437 HA -0.00 0.24 0.50 -0.75 4.52 4.50 2qqiA1 MET 437 HB2 -0.01 -0.13 0.38 -0.04 2.15 2.35 2qqiA1 MET 437 HB3 -0.01 0.12 0.22 -0.04 2.03 2.32 2qqiA1 MET 437 HG2 0.01 -0.22 0.08 -0.04 2.63 2.47 2qqiA1 MET 437 HG3 0.01 0.09 -0.03 -0.04 2.56 2.59 2qqiA1 MET 437 HE3 0.02 0.03 -0.10 -0.04 2.10 2.01 2qqiA1 VAL 438 H -0.02 -0.12 -0.00 -0.55 8.24 7.55 2qqiA1 VAL 438 HA -0.03 0.30 0.57 -0.75 4.13 4.21 2qqiA1 VAL 438 HB -0.03 -0.14 0.09 -0.04 2.12 2.01 2qqiA1 VAL 438 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 2qqiA1 VAL 438 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.89 2qqiA1 SER 439 H -0.01 -0.12 -0.19 -0.55 8.46 7.59 2qqiA1 SER 439 HA -0.02 0.15 0.21 -0.75 4.49 4.08 2qqiA1 SER 439 HB2 -0.01 0.08 0.03 -0.04 3.95 4.01 2qqiA1 SER 439 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 2qqiA1 GLY 440 H -0.01 0.31 -0.37 -0.55 8.43 7.82 2qqiA1 GLY 440 HA2 -0.01 0.15 0.25 -0.51 4.01 3.90 2qqiA1 GLY 440 HA3 -0.01 0.11 0.61 -0.51 4.01 4.22 2qqiA1 LEU 441 H -0.00 -0.08 -0.20 -0.55 8.37 7.55 2qqiA1 LEU 441 HA 0.00 0.10 0.44 -0.75 4.35 4.13 2qqiA1 LEU 441 HB2 -0.00 -0.09 -0.00 -0.04 1.64 1.51 2qqiA1 LEU 441 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 2qqiA1 LEU 441 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 2qqiA1 LEU 441 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2qqiA1 LEU 441 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2qqiA1 ILE 442 H 0.01 0.20 -0.16 -0.55 8.25 7.75 2qqiA1 ILE 442 HA 0.02 0.15 0.60 -0.75 4.18 4.20 2qqiA1 ILE 442 HB 0.02 -0.06 -0.27 -0.04 1.89 1.53 2qqiA1 ILE 442 HG12 0.02 0.15 -0.05 -0.04 1.49 1.57 2qqiA1 ILE 442 HG13 0.01 0.08 -0.17 -0.04 1.21 1.09 2qqiA1 ILE 442 HG23 0.05 0.05 -0.19 -0.04 0.93 0.79 2qqiA1 ILE 442 HD13 0.02 -0.08 -0.26 -0.04 0.88 0.52 2qqiA1 SER 443 H 0.03 0.13 -0.10 -0.55 8.46 7.97 2qqiA1 SER 443 HA 0.02 0.23 0.53 -0.75 4.49 4.51 2qqiA1 SER 443 HB2 0.03 -0.07 0.13 -0.04 3.95 3.99 2qqiA1 SER 443 HB3 0.02 0.14 0.08 -0.04 3.93 4.12 2qqiA1 ASP 444 H 0.02 0.18 0.16 -0.55 8.40 8.21 2qqiA1 ASP 444 HA 0.04 0.11 0.47 -0.75 4.63 4.49 2qqiA1 ASP 444 HB2 0.03 -0.04 0.17 -0.04 2.71 2.83 2qqiA1 ASP 444 HB3 0.04 0.07 0.06 -0.04 2.70 2.82 2qqiA1 SER 445 H 0.06 0.05 -0.19 -0.55 8.46 7.84 2qqiA1 SER 445 HA 0.12 0.12 0.32 -0.75 4.49 4.31 2qqiA1 SER 445 HB2 0.08 0.03 0.06 -0.04 3.95 4.08 2qqiA1 SER 445 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 2qqiA1 GLN 446 H 0.09 0.24 -0.49 -0.55 8.47 7.76 2qqiA1 GLN 446 HA 0.14 0.07 0.60 -0.75 4.36 4.42 2qqiA1 GLN 446 HB2 0.07 0.15 0.03 -0.04 2.15 2.36 2qqiA1 GLN 446 HB3 0.09 0.06 0.24 -0.04 2.02 2.36 2qqiA1 GLN 446 HG2 0.06 -0.03 0.01 -0.04 2.40 2.40 2qqiA1 GLN 446 HG3 0.06 -0.13 -0.05 -0.04 2.39 2.23 2qqiA1 GLN 446 HE21 0.01 0.06 0.05 -0.04 6.97 7.04 2qqiA1 GLN 446 HE22 0.01 0.35 0.04 -0.04 7.69 8.04 2qqiA1 ILE 447 H 0.17 0.55 -0.30 -0.55 8.25 8.12 2qqiA1 ILE 447 HA 0.22 0.23 0.99 -0.75 4.18 4.87 2qqiA1 ILE 447 HB 0.17 0.02 0.21 -0.04 1.89 2.25 2qqiA1 ILE 447 HG12 0.11 -0.05 -0.10 -0.04 1.49 1.41 2qqiA1 ILE 447 HG13 0.10 -0.02 -0.36 -0.04 1.21 0.89 2qqiA1 ILE 447 HG23 0.28 -0.01 -0.04 -0.04 0.93 1.12 2qqiA1 ILE 447 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2qqiA1 THR 448 H 0.26 0.58 0.32 -0.55 8.28 8.89 2qqiA1 THR 448 HA 0.10 0.17 0.80 -0.75 4.39 4.70 2qqiA1 THR 448 HB 0.05 -0.05 0.12 -0.04 4.32 4.39 2qqiA1 THR 448 HG23 0.16 0.01 -0.26 -0.04 1.22 1.08 2qqiA1 SER 449 H -0.64 0.24 0.23 -0.55 8.46 7.75 2qqiA1 SER 449 HA -0.41 0.18 0.76 -0.75 4.49 4.28 2qqiA1 SER 449 HB2 -0.46 0.12 0.27 -0.04 3.95 3.85 2qqiA1 SER 449 HB3 -0.82 0.11 -0.15 -0.04 3.93 3.04 2qqiA1 SER 450 H -1.31 0.60 0.32 -0.55 8.46 7.53 2qqiA1 SER 450 HA -1.37 0.09 0.47 -0.75 4.49 2.93 2qqiA1 SER 450 HB2 -0.74 0.05 0.09 -0.04 3.95 3.32 2qqiA1 SER 450 HB3 -2.40 0.06 0.17 -0.04 3.93 1.72 2qqiA1 ASN 451 H -0.63 0.08 -0.41 -0.55 8.53 7.02 2qqiA1 ASN 451 HA -0.29 0.20 0.80 -0.75 4.76 4.71 2qqiA1 ASN 451 HB2 -0.26 0.03 -0.14 -0.04 2.88 2.47 2qqiA1 ASN 451 HB3 -0.23 0.05 0.07 -0.04 2.79 2.64 2qqiA1 ASN 451 HD21 -0.07 -0.00 -0.17 -0.04 7.03 6.74 2qqiA1 ASN 451 HD22 -0.13 0.30 -0.35 -0.04 7.74 7.52 2qqiA1 GLN 452 H -0.47 0.30 -0.10 -0.55 8.47 7.65 2qqiA1 GLN 452 HA -0.90 0.17 0.38 -0.75 4.36 3.26 2qqiA1 GLN 452 HB2 -1.10 0.08 0.16 -0.04 2.15 1.25 2qqiA1 GLN 452 HB3 -1.28 -0.14 0.13 -0.04 2.02 0.69 2qqiA1 GLN 452 HG2 -0.36 0.03 0.08 -0.04 2.40 2.12 2qqiA1 GLN 452 HG3 -0.24 0.03 -0.11 -0.04 2.39 2.03 2qqiA1 GLN 452 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2qqiA1 GLN 452 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 2qqiA1 GLY 453 H -0.18 0.04 -0.26 -0.55 8.43 7.48 2qqiA1 GLY 453 HA2 -0.02 0.16 0.54 -0.51 4.01 4.18 2qqiA1 GLY 453 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.68 2qqiA1 ASP 454 H -0.02 0.23 -0.41 -0.55 8.40 7.64 2qqiA1 ASP 454 HA 0.03 0.06 0.55 -0.75 4.63 4.52 2qqiA1 ASP 454 HB2 -0.00 0.04 0.03 -0.04 2.71 2.74 2qqiA1 ASP 454 HB3 0.10 0.10 0.04 -0.04 2.70 2.90 2qqiA1 ARG 455 H 0.06 0.12 0.16 -0.55 8.46 8.25 2qqiA1 ARG 455 HA 0.07 0.12 0.35 -0.75 4.34 4.12 2qqiA1 ARG 455 HB2 0.06 -0.08 0.10 -0.04 1.90 1.95 2qqiA1 ARG 455 HB3 0.05 0.04 -0.01 -0.04 1.80 1.84 2qqiA1 ARG 455 HG2 0.04 0.05 0.08 -0.04 1.67 1.80 2qqiA1 ARG 455 HG3 0.04 -0.02 0.12 -0.04 1.67 1.77 2qqiA1 ARG 455 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2qqiA1 ARG 455 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 2qqiA1 ASN 456 H 0.12 -0.02 -0.29 -0.55 8.53 7.79 2qqiA1 ASN 456 HA 0.07 0.18 0.43 -0.75 4.76 4.68 2qqiA1 ASN 456 HB2 0.22 -0.04 0.01 -0.04 2.88 3.03 2qqiA1 ASN 456 HB3 0.18 -0.02 0.12 -0.04 2.79 3.02 2qqiA1 ASN 456 HD21 0.12 0.01 0.00 -0.04 7.03 7.13 2qqiA1 ASN 456 HD22 0.23 -0.01 0.02 -0.04 7.74 7.94 2qqiA1 TRP 457 H 0.28 0.40 -0.48 -0.55 7.97 7.62 2qqiA1 TRP 457 HA 0.03 0.05 0.48 -0.75 4.62 4.43 2qqiA1 TRP 457 HB2 -0.02 -0.04 0.07 -0.04 3.23 3.20 2qqiA1 TRP 457 HB3 -0.00 0.26 0.11 -0.04 3.23 3.56 2qqiA1 TRP 457 HD1 0.00 0.07 -0.01 -0.04 7.22 7.25 2qqiA1 TRP 457 HE1 0.01 0.03 0.01 -0.04 10.20 10.22 2qqiA1 TRP 457 HE3 -0.01 0.03 -0.05 -0.04 7.59 7.52 2qqiA1 TRP 457 HZ2 0.03 0.32 -0.21 -0.04 7.44 7.54 2qqiA1 TRP 457 HZ3 -0.02 0.32 0.03 -0.04 7.13 7.43 2qqiA1 TRP 457 HH2 0.02 0.01 -0.25 -0.04 7.19 6.92 2qqiA1 MET 458 H -0.75 0.28 0.08 -0.55 8.47 7.53 2qqiA1 MET 458 HA -0.65 0.14 0.54 -0.75 4.52 3.80 2qqiA1 MET 458 HB2 -0.20 0.17 -0.27 -0.04 2.15 1.82 2qqiA1 MET 458 HB3 -0.26 -0.04 0.07 -0.04 2.03 1.76 2qqiA1 MET 458 HG2 -0.16 -0.04 -0.02 -0.04 2.63 2.37 2qqiA1 MET 458 HG3 -0.25 -0.18 -0.01 -0.04 2.56 2.08 2qqiA1 MET 458 HE3 -0.13 0.07 0.14 -0.04 2.10 2.14 2qqiA1 PRO 459 HA -0.62 0.11 0.36 -0.51 4.44 3.77 2qqiA1 PRO 459 HB2 -0.13 -0.04 0.06 -0.04 2.28 2.13 2qqiA1 PRO 459 HB3 -0.05 0.09 0.14 -0.04 2.02 2.17 2qqiA1 PRO 459 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.08 2qqiA1 PRO 459 HG3 0.01 0.22 0.13 -0.04 2.03 2.36 2qqiA1 PRO 459 HD2 -0.31 0.05 0.20 -0.04 3.68 3.59 2qqiA1 PRO 459 HD3 -0.80 0.20 0.11 -0.04 3.65 3.12 2qqiA1 GLU 460 H -0.23 0.11 -0.23 -0.55 8.60 7.70 2qqiA1 GLU 460 HA -0.10 0.07 0.42 -0.75 4.29 3.93 2qqiA1 GLU 460 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.04 2qqiA1 GLU 460 HB3 -0.14 0.02 -0.00 -0.04 1.99 1.83 2qqiA1 GLU 460 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.18 2qqiA1 GLU 460 HG3 -0.09 0.02 -0.24 -0.04 2.34 1.99 2qqiA1 ASN 461 H -0.23 0.43 -0.32 -0.55 8.53 7.86 2qqiA1 ASN 461 HA -0.10 0.01 0.18 -0.75 4.76 4.10 2qqiA1 ASN 461 HB2 -0.19 0.17 0.03 -0.04 2.88 2.86 2qqiA1 ASN 461 HB3 -0.06 0.04 -0.28 -0.04 2.79 2.45 2qqiA1 ASN 461 HD21 -0.08 -0.09 -0.07 -0.04 7.03 6.75 2qqiA1 ASN 461 HD22 -0.04 0.46 -0.10 -0.04 7.74 8.02 2qqiA1 ILE 462 H -0.13 0.48 -0.40 -0.55 8.25 7.65 2qqiA1 ILE 462 HA -0.02 0.35 0.82 -0.75 4.18 4.58 2qqiA1 ILE 462 HB -0.03 0.11 0.09 -0.04 1.89 2.02 2qqiA1 ILE 462 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 2qqiA1 ILE 462 HG13 -0.11 0.00 -0.03 -0.04 1.21 1.03 2qqiA1 ILE 462 HG23 0.04 -0.04 0.02 -0.04 0.93 0.91 2qqiA1 ILE 462 HD13 0.23 0.02 -0.00 -0.04 0.88 1.08 2qqiA1 ARG 463 H -0.06 0.50 -0.08 -0.55 8.46 8.26 2qqiA1 ARG 463 HA -0.03 0.02 0.57 -0.75 4.34 4.15 2qqiA1 ARG 463 HB2 -0.05 0.04 0.21 -0.04 1.90 2.05 2qqiA1 ARG 463 HB3 -0.04 0.10 -0.00 -0.04 1.80 1.82 2qqiA1 ARG 463 HG2 -0.03 -0.08 0.09 -0.04 1.67 1.61 2qqiA1 ARG 463 HG3 -0.05 0.05 0.06 -0.04 1.67 1.69 2qqiA1 ARG 463 HD2 -0.05 -0.09 0.10 -0.04 3.22 3.15 2qqiA1 ARG 463 HD3 -0.03 0.26 0.14 -0.04 3.22 3.55 2qqiA1 LEU 464 H -0.03 0.44 0.21 -0.55 8.37 8.44 2qqiA1 LEU 464 HA -0.05 0.00 0.27 -0.75 4.35 3.81 2qqiA1 LEU 464 HB2 -0.04 -0.02 -0.35 -0.04 1.64 1.19 2qqiA1 LEU 464 HB3 -0.04 -0.09 -0.11 -0.04 1.64 1.37 2qqiA1 LEU 464 HG -0.06 0.04 -0.23 -0.04 1.64 1.36 2qqiA1 LEU 464 HD13 -0.05 0.02 -0.24 -0.04 0.93 0.63 2qqiA1 LEU 464 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 2qqiA1 VAL 465 H -0.07 0.11 0.10 -0.55 8.24 7.83 2qqiA1 VAL 465 HA -0.08 0.03 0.27 -0.75 4.13 3.61 2qqiA1 VAL 465 HB -0.05 0.02 0.14 -0.04 2.12 2.18 2qqiA1 VAL 465 HG13 -0.07 -0.04 -0.03 -0.04 0.97 0.79 2qqiA1 VAL 465 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.66 2qqiA1 THR 466 H -0.06 0.48 -0.34 -0.55 8.28 7.81 2qqiA1 THR 466 HA -0.05 0.04 0.62 -0.75 4.39 4.24 2qqiA1 THR 466 HB -0.06 0.15 0.16 -0.04 4.32 4.53 2qqiA1 THR 466 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.06 2qqiA1 SER 467 H -0.05 0.11 0.15 -0.55 8.46 8.12 2qqiA1 SER 467 HA -0.06 0.17 0.70 -0.75 4.49 4.56 2qqiA1 SER 467 HB2 -0.04 -0.03 0.10 -0.04 3.95 3.93 2qqiA1 SER 467 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 2qqiA1 ARG 468 H -0.06 0.05 -0.18 -0.55 8.46 7.71 2qqiA1 ARG 468 HA -0.06 0.05 0.49 -0.75 4.34 4.07 2qqiA1 ARG 468 HB2 -0.07 -0.06 0.00 -0.04 1.90 1.73 2qqiA1 ARG 468 HB3 -0.08 0.05 -0.16 -0.04 1.80 1.57 2qqiA1 ARG 468 HG2 -0.08 0.14 -0.12 -0.04 1.67 1.57 2qqiA1 ARG 468 HG3 -0.07 -0.03 -0.00 -0.04 1.67 1.53 2qqiA1 ARG 468 HD2 -0.08 -0.04 -0.06 -0.04 3.22 3.00 2qqiA1 ARG 468 HD3 -0.11 -0.03 -0.14 -0.04 3.22 2.91 2qqiA1 SER 469 H -0.08 0.13 0.16 -0.55 8.46 8.12 2qqiA1 SER 469 HA -0.09 0.15 0.78 -0.75 4.49 4.57 2qqiA1 SER 469 HB2 -0.07 0.04 -0.02 -0.04 3.95 3.86 2qqiA1 SER 469 HB3 -0.11 -0.03 0.04 -0.04 3.93 3.79 2qqiA1 GLY 470 H -0.16 0.26 0.17 -0.55 8.43 8.16 2qqiA1 GLY 470 HA2 -0.36 -0.07 0.28 -0.51 4.01 3.35 2qqiA1 GLY 470 HA3 -0.15 0.18 0.59 -0.51 4.01 4.12 2qqiA1 TRP 471 H -0.16 0.07 0.08 -0.55 7.97 7.42 2qqiA1 TRP 471 HA 0.01 0.04 0.31 -0.75 4.62 4.23 2qqiA1 TRP 471 HB2 0.03 0.04 -0.13 -0.04 3.23 3.14 2qqiA1 TRP 471 HB3 0.03 -0.00 -0.45 -0.04 3.23 2.77 2qqiA1 TRP 471 HD1 0.01 0.02 0.03 -0.04 7.22 7.24 2qqiA1 TRP 471 HE1 -0.01 0.02 0.03 -0.04 10.20 10.21 2qqiA1 TRP 471 HE3 0.01 0.15 -0.58 -0.04 7.59 7.13 2qqiA1 TRP 471 HZ2 -0.02 0.04 0.04 -0.04 7.44 7.46 2qqiA1 TRP 471 HZ3 -0.01 0.07 -0.23 -0.04 7.13 6.92 2qqiA1 TRP 471 HH2 -0.06 0.07 -0.01 -0.04 7.19 7.15 2qqiA1 ALA 472 H 0.31 0.58 0.41 -0.55 8.40 9.14 2qqiA1 ALA 472 HA 0.10 0.12 0.58 -0.75 4.34 4.39 2qqiA1 ALA 472 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 2qqiA1 LEU 473 H 0.19 0.28 0.09 -0.55 8.37 8.38 2qqiA1 LEU 473 HA 0.16 0.22 0.68 -0.75 4.35 4.65 2qqiA1 LEU 473 HB2 0.03 0.03 -0.17 -0.04 1.64 1.48 2qqiA1 LEU 473 HB3 -0.04 -0.14 0.12 -0.04 1.64 1.54 2qqiA1 LEU 473 HG -0.16 0.13 -0.12 -0.04 1.64 1.45 2qqiA1 LEU 473 HD13 -0.23 0.01 0.03 -0.04 0.93 0.70 2qqiA1 LEU 473 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.57 2qqiA1 PRO 474 HA -0.43 0.01 0.53 -0.51 4.44 4.04 2qqiA1 PRO 474 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.22 2qqiA1 PRO 474 HB3 0.09 -0.02 0.05 -0.04 2.02 2.10 2qqiA1 PRO 474 HG2 0.20 0.00 -0.14 -0.04 2.03 2.05 2qqiA1 PRO 474 HG3 0.29 0.10 -0.26 -0.04 2.03 2.12 2qqiA1 PRO 474 HD2 0.09 0.11 0.07 -0.04 3.68 3.91 2qqiA1 PRO 474 HD3 0.37 0.27 -0.20 -0.04 3.65 4.05 2qqiA1 PRO 475 HA -0.29 0.11 0.43 -0.51 4.44 4.18 2qqiA1 PRO 475 HB2 -0.24 0.02 -0.12 -0.04 2.28 1.90 2qqiA1 PRO 475 HB3 -0.40 0.26 -0.34 -0.04 2.02 1.50 2qqiA1 PRO 475 HG2 -0.19 0.04 0.04 -0.04 2.03 1.88 2qqiA1 PRO 475 HG3 -0.35 -0.06 -0.04 -0.04 2.03 1.54 2qqiA1 PRO 475 HD2 -0.34 0.07 0.20 -0.04 3.68 3.57 2qqiA1 PRO 475 HD3 -1.23 0.03 0.17 -0.04 3.65 2.58 2qqiA1 ALA 476 H -0.20 0.19 0.00 -0.55 8.40 7.85 2qqiA1 ALA 476 HA -0.13 0.16 0.71 -0.75 4.34 4.32 2qqiA1 ALA 476 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 2qqiA1 PRO 477 HA -0.22 0.13 0.31 -0.51 4.44 4.15 2qqiA1 PRO 477 HB2 -0.44 0.06 -0.05 -0.04 2.28 1.81 2qqiA1 PRO 477 HB3 -0.24 0.06 0.08 -0.04 2.02 1.87 2qqiA1 PRO 477 HG2 -0.95 0.02 0.00 -0.04 2.03 1.07 2qqiA1 PRO 477 HG3 -0.30 0.05 0.00 -0.04 2.03 1.74 2qqiA1 PRO 477 HD2 -0.22 0.16 0.00 -0.04 3.68 3.58 2qqiA1 PRO 477 HD3 -0.22 0.09 -0.19 -0.04 3.65 3.29 2qqiA1 HIS 478 H -0.32 0.04 -0.34 -0.55 8.41 7.24 2qqiA1 HIS 478 HA -0.15 0.19 0.70 -0.75 4.63 4.63 2qqiA1 HIS 478 HB2 -0.05 -0.02 -0.01 -0.04 3.26 3.14 2qqiA1 HIS 478 HB3 -0.04 0.01 0.11 -0.04 3.20 3.24 2qqiA1 HIS 478 HD2 -0.05 0.07 -0.08 -0.04 6.97 6.86 2qqiA1 HIS 478 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 2qqiA1 SER 479 H -0.14 0.42 -0.31 -0.55 8.46 7.89 2qqiA1 SER 479 HA 0.01 0.00 0.22 -0.75 4.49 3.96 2qqiA1 SER 479 HB2 -0.09 -0.08 0.11 -0.04 3.95 3.84 2qqiA1 SER 479 HB3 -0.12 0.17 0.12 -0.04 3.93 4.06 2qqiA1 TYR 480 H 0.16 0.10 0.10 -0.55 8.29 8.11 2qqiA1 TYR 480 HA -0.01 0.24 0.84 -0.75 4.56 4.87 2qqiA1 TYR 480 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 2qqiA1 TYR 480 HB3 -0.00 -0.02 0.23 -0.04 2.98 3.14 2qqiA1 TYR 480 HD2 -0.00 -0.05 0.01 -0.04 7.15 7.07 2qqiA1 TYR 480 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 2qqiA1 ILE 481 H 0.00 0.21 -0.18 -0.55 8.25 7.74 2qqiA1 ILE 481 HA 0.07 0.17 0.80 -0.75 4.18 4.46 2qqiA1 ILE 481 HB 0.09 0.05 0.06 -0.04 1.89 2.05 2qqiA1 ILE 481 HG12 -0.05 -0.14 -0.02 -0.04 1.49 1.24 2qqiA1 ILE 481 HG13 -0.10 0.05 -0.30 -0.04 1.21 0.82 2qqiA1 ILE 481 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 2qqiA1 ILE 481 HD13 -0.12 0.05 0.01 -0.04 0.88 0.79 2qqiA1 ASN 482 H 0.09 0.10 0.08 -0.55 8.53 8.25 2qqiA1 ASN 482 HA 0.04 0.05 0.46 -0.75 4.76 4.55 2qqiA1 ASN 482 HB2 0.20 -0.04 0.04 -0.04 2.88 3.04 2qqiA1 ASN 482 HB3 0.19 0.11 -0.03 -0.04 2.79 3.02 2qqiA1 ASN 482 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2qqiA1 ASN 482 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 2qqiA1 GLU 483 H 0.01 0.11 0.14 -0.55 8.60 8.32 2qqiA1 GLU 483 HA -0.27 0.03 0.60 -0.75 4.29 3.89 2qqiA1 GLU 483 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 2qqiA1 GLU 483 HB3 -0.11 -0.01 -0.03 -0.04 1.99 1.80 2qqiA1 GLU 483 HG2 -0.17 -0.00 -0.01 -0.04 2.34 2.11 2qqiA1 GLU 483 HG3 -0.10 0.03 0.04 -0.04 2.34 2.27 2qqiA1 TRP 484 H -0.61 0.09 0.26 -0.55 7.97 7.16 2qqiA1 TRP 484 HA -0.21 0.34 0.60 -0.75 4.62 4.60 2qqiA1 TRP 484 HB2 -0.58 0.04 -0.06 -0.04 3.23 2.58 2qqiA1 TRP 484 HB3 -0.62 0.08 -0.12 -0.04 3.23 2.54 2qqiA1 TRP 484 HD1 -0.06 0.07 -0.35 -0.04 7.22 6.84 2qqiA1 TRP 484 HE1 -0.12 0.01 -0.07 -0.04 10.20 9.98 2qqiA1 TRP 484 HE3 -0.25 0.03 -0.76 -0.04 7.59 6.58 2qqiA1 TRP 484 HZ2 -0.13 0.03 -0.11 -0.04 7.44 7.19 2qqiA1 TRP 484 HZ3 -0.16 -0.00 -0.42 -0.04 7.13 6.50 2qqiA1 TRP 484 HH2 -0.13 0.04 -0.21 -0.04 7.19 6.84 2qqiA1 LEU 485 H 0.04 0.54 0.35 -0.55 8.37 8.75 2qqiA1 LEU 485 HA 0.11 0.20 0.97 -0.75 4.35 4.87 2qqiA1 LEU 485 HB2 0.05 -0.11 0.13 -0.04 1.64 1.67 2qqiA1 LEU 485 HB3 0.14 0.09 0.06 -0.04 1.64 1.89 2qqiA1 LEU 485 HG 0.03 -0.06 -0.13 -0.04 1.64 1.44 2qqiA1 LEU 485 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 2qqiA1 LEU 485 HD23 0.16 0.01 -0.10 -0.04 0.89 0.93 2qqiA1 GLN 486 H 0.29 0.83 0.30 -0.55 8.47 9.34 2qqiA1 GLN 486 HA 0.07 0.32 1.20 -0.75 4.36 5.20 2qqiA1 GLN 486 HB2 -0.18 -0.05 -0.18 -0.04 2.15 1.71 2qqiA1 GLN 486 HB3 0.28 -0.06 -0.05 -0.04 2.02 2.14 2qqiA1 GLN 486 HG2 0.28 0.01 -0.46 -0.04 2.40 2.18 2qqiA1 GLN 486 HG3 0.21 0.05 -0.12 -0.04 2.39 2.48 2qqiA1 GLN 486 HE21 -0.03 -0.00 -0.14 -0.04 6.97 6.76 2qqiA1 GLN 486 HE22 0.24 0.03 -0.20 -0.04 7.69 7.71 2qqiA1 ILE 487 H 0.18 0.69 0.34 -0.55 8.25 8.91 2qqiA1 ILE 487 HA 0.16 0.35 1.05 -0.75 4.18 5.00 2qqiA1 ILE 487 HB 0.12 -0.10 0.12 -0.04 1.89 1.98 2qqiA1 ILE 487 HG12 0.10 -0.02 -0.21 -0.04 1.49 1.32 2qqiA1 ILE 487 HG13 0.07 -0.06 -0.13 -0.04 1.21 1.05 2qqiA1 ILE 487 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.75 2qqiA1 ILE 487 HD13 0.11 0.07 -0.24 -0.04 0.88 0.78 2qqiA1 ASP 488 H 0.16 0.75 0.28 -0.55 8.40 9.05 2qqiA1 ASP 488 HA -0.05 0.09 0.89 -0.75 4.63 4.80 2qqiA1 ASP 488 HB2 0.41 0.01 0.04 -0.04 2.71 3.13 2qqiA1 ASP 488 HB3 0.15 0.05 0.25 -0.04 2.70 3.11 2qqiA1 LEU 489 H -0.20 0.75 0.28 -0.55 8.37 8.66 2qqiA1 LEU 489 HA -0.03 0.10 0.59 -0.75 4.35 4.25 2qqiA1 LEU 489 HB2 -0.11 0.16 0.21 -0.04 1.64 1.86 2qqiA1 LEU 489 HB3 -0.04 -0.04 0.16 -0.04 1.64 1.67 2qqiA1 LEU 489 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 2qqiA1 LEU 489 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 2qqiA1 LEU 489 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2qqiA1 GLY 490 H -0.21 0.03 -0.27 -0.55 8.43 7.44 2qqiA1 GLY 490 HA2 -0.07 -0.02 0.27 -0.51 4.01 3.69 2qqiA1 GLY 490 HA3 -0.05 0.16 0.42 -0.51 4.01 4.03 2qqiA1 GLU 491 H -0.10 0.43 -0.50 -0.55 8.60 7.88 2qqiA1 GLU 491 HA -0.08 0.08 0.58 -0.75 4.29 4.11 2qqiA1 GLU 491 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 2qqiA1 GLU 491 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.93 2qqiA1 GLU 491 HG2 -0.04 0.04 -0.10 -0.04 2.34 2.20 2qqiA1 GLU 491 HG3 -0.04 0.02 -0.23 -0.04 2.34 2.05 2qqiA1 GLU 492 H -0.05 0.12 0.09 -0.55 8.60 8.21 2qqiA1 GLU 492 HA -0.06 0.06 0.05 -0.75 4.29 3.59 2qqiA1 GLU 492 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.01 2qqiA1 GLU 492 HB3 -0.02 0.01 0.12 -0.04 1.99 2.05 2qqiA1 GLU 492 HG2 -0.01 0.00 -0.31 -0.04 2.34 1.98 2qqiA1 GLU 492 HG3 -0.01 -0.05 -0.28 -0.04 2.34 1.96 2qqiA1 LYS 493 H -0.03 0.66 0.33 -0.55 8.42 8.82 2qqiA1 LYS 493 HA -0.01 -0.01 0.81 -0.75 4.32 4.36 2qqiA1 LYS 493 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 2qqiA1 LYS 493 HB3 -0.00 0.15 0.10 -0.04 1.79 1.99 2qqiA1 LYS 493 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 2qqiA1 LYS 493 HG3 -0.03 0.12 -0.40 -0.04 1.46 1.10 2qqiA1 LYS 493 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2qqiA1 LYS 493 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.45 2qqiA1 LYS 493 HE2 -0.02 -0.08 -0.06 -0.04 2.99 2.79 2qqiA1 LYS 493 HE3 -0.03 0.21 0.04 -0.04 2.99 3.16 2qqiA1 ILE 494 H 0.00 0.54 0.26 -0.55 8.25 8.50 2qqiA1 ILE 494 HA 0.01 0.32 0.94 -0.75 4.18 4.69 2qqiA1 ILE 494 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 2qqiA1 ILE 494 HG12 0.01 0.00 -0.19 -0.04 1.49 1.26 2qqiA1 ILE 494 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 2qqiA1 ILE 494 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2qqiA1 ILE 494 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.61 2qqiA1 VAL 495 H 0.04 0.66 0.40 -0.55 8.24 8.79 2qqiA1 VAL 495 HA 0.04 0.24 1.06 -0.75 4.13 4.72 2qqiA1 VAL 495 HB 0.10 -0.04 0.06 -0.04 2.12 2.20 2qqiA1 VAL 495 HG13 0.22 -0.01 -0.03 -0.04 0.97 1.10 2qqiA1 VAL 495 HG23 0.04 0.02 -0.30 -0.04 0.95 0.66 2qqiA1 ARG 496 H -0.04 0.61 0.39 -0.55 8.46 8.86 2qqiA1 ARG 496 HA -0.19 0.21 0.75 -0.75 4.34 4.35 2qqiA1 ARG 496 HB2 -0.13 0.03 0.25 -0.04 1.90 2.01 2qqiA1 ARG 496 HB3 -0.03 -0.08 -0.10 -0.04 1.80 1.55 2qqiA1 ARG 496 HG2 -0.06 0.07 -0.02 -0.04 1.67 1.62 2qqiA1 ARG 496 HG3 -0.12 -0.05 -0.10 -0.04 1.67 1.36 2qqiA1 ARG 496 HD2 -0.03 -0.10 0.02 -0.04 3.22 3.07 2qqiA1 ARG 496 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2qqiA1 GLY 497 H -0.18 0.27 0.35 -0.55 8.43 8.32 2qqiA1 GLY 497 HA2 -0.86 0.12 0.47 -0.51 4.01 3.23 2qqiA1 GLY 497 HA3 -0.28 0.05 0.53 -0.51 4.01 3.79 2qqiA1 ILE 498 H -0.03 0.77 0.40 -0.55 8.25 8.84 2qqiA1 ILE 498 HA 0.04 0.18 1.04 -0.75 4.18 4.68 2qqiA1 ILE 498 HB 0.16 -0.02 -0.07 -0.04 1.89 1.92 2qqiA1 ILE 498 HG12 0.00 0.01 -0.33 -0.04 1.49 1.13 2qqiA1 ILE 498 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 2qqiA1 ILE 498 HG23 0.15 0.00 -0.01 -0.04 0.93 1.04 2qqiA1 ILE 498 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 2qqiA1 ILE 499 H -0.00 0.67 0.34 -0.55 8.25 8.71 2qqiA1 ILE 499 HA 0.02 0.26 0.95 -0.75 4.18 4.66 2qqiA1 ILE 499 HB -0.03 -0.11 0.12 -0.04 1.89 1.83 2qqiA1 ILE 499 HG12 -0.03 0.03 -0.17 -0.04 1.49 1.29 2qqiA1 ILE 499 HG13 -0.03 -0.05 -0.23 -0.04 1.21 0.86 2qqiA1 ILE 499 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.63 2qqiA1 ILE 499 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 2qqiA1 ILE 500 H 0.03 0.70 0.36 -0.55 8.25 8.80 2qqiA1 ILE 500 HA -0.04 0.31 1.20 -0.75 4.18 4.90 2qqiA1 ILE 500 HB -0.01 0.03 0.01 -0.04 1.89 1.88 2qqiA1 ILE 500 HG12 0.13 0.08 0.04 -0.04 1.49 1.70 2qqiA1 ILE 500 HG13 0.08 -0.10 0.02 -0.04 1.21 1.17 2qqiA1 ILE 500 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.59 2qqiA1 ILE 500 HD13 0.29 -0.00 -0.11 -0.04 0.88 1.01 2qqiA1 GLN 501 H -0.04 0.72 0.41 -0.55 8.47 9.02 2qqiA1 GLN 501 HA -0.04 0.13 0.64 -0.75 4.36 4.35 2qqiA1 GLN 501 HB2 -0.06 -0.13 -0.19 -0.04 2.15 1.73 2qqiA1 GLN 501 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.95 2qqiA1 GLN 501 HG2 -0.14 0.15 -0.03 -0.04 2.40 2.34 2qqiA1 GLN 501 HG3 -0.09 0.08 -0.16 -0.04 2.39 2.18 2qqiA1 GLN 501 HE21 -0.12 -0.12 0.05 -0.04 6.97 6.73 2qqiA1 GLN 501 HE22 -0.15 0.47 0.17 -0.04 7.69 8.14 2qqiA1 GLY 502 H -0.06 0.17 -0.01 -0.55 8.43 7.99 2qqiA1 GLY 502 HA2 0.05 0.05 0.50 -0.51 4.01 4.09 2qqiA1 GLY 502 HA3 0.03 0.10 0.30 -0.51 4.01 3.92 2qqiA1 GLY 503 H 0.12 0.11 -0.01 -0.55 8.43 8.10 2qqiA1 GLY 503 HA2 0.02 0.11 0.40 -0.51 4.01 4.04 2qqiA1 GLY 503 HA3 0.11 -0.07 0.28 -0.51 4.01 3.82 2qqiA1 LYS 504 H -0.01 0.15 0.13 -0.55 8.42 8.14 2qqiA1 LYS 504 HA 0.15 0.12 0.59 -0.75 4.32 4.42 2qqiA1 LYS 504 HB2 -0.03 -0.10 0.06 -0.04 1.87 1.75 2qqiA1 LYS 504 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 2qqiA1 LYS 504 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 2qqiA1 LYS 504 HG3 -0.05 0.11 -0.02 -0.04 1.46 1.45 2qqiA1 LYS 504 HD2 -0.06 0.16 -0.29 -0.04 1.69 1.46 2qqiA1 LYS 504 HD3 -0.04 -0.06 -0.36 -0.04 1.68 1.17 2qqiA1 LYS 504 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 2qqiA1 LYS 504 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2qqiA1 HIS 505 H 0.43 0.32 0.13 -0.55 8.41 8.74 2qqiA1 HIS 505 HA 0.00 0.13 0.67 -0.75 4.63 4.68 2qqiA1 HIS 505 HB2 0.20 0.26 -0.25 -0.04 3.26 3.43 2qqiA1 HIS 505 HB3 -0.03 -0.12 0.01 -0.04 3.20 3.02 2qqiA1 HIS 505 HD2 0.23 0.09 -0.05 -0.04 6.97 7.20 2qqiA1 HIS 505 HE1 0.06 0.08 -0.03 -0.04 7.75 7.82 2qqiA1 ARG 506 H -0.46 0.20 0.11 -0.55 8.46 7.75 2qqiA1 ARG 506 HA -0.07 0.13 0.28 -0.75 4.34 3.94 2qqiA1 ARG 506 HB2 -0.17 0.02 0.10 -0.04 1.90 1.80 2qqiA1 ARG 506 HB3 -0.17 -0.01 0.08 -0.04 1.80 1.66 2qqiA1 ARG 506 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.59 2qqiA1 ARG 506 HG3 -0.07 0.02 0.05 -0.04 1.67 1.63 2qqiA1 ARG 506 HD2 -0.09 -0.00 0.00 -0.04 3.22 3.09 2qqiA1 ARG 506 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2qqiA1 GLU 507 H 0.25 -0.01 -0.23 -0.55 8.60 8.06 2qqiA1 GLU 507 HA -0.01 0.25 0.67 -0.75 4.29 4.45 2qqiA1 GLU 507 HB2 0.31 -0.07 0.03 -0.04 2.09 2.32 2qqiA1 GLU 507 HB3 0.05 0.06 0.12 -0.04 1.99 2.18 2qqiA1 GLU 507 HG2 0.02 -0.07 -0.16 -0.04 2.34 2.09 2qqiA1 GLU 507 HG3 0.08 0.01 -0.02 -0.04 2.34 2.37 2qqiA1 ASN 508 H -0.11 0.38 -0.52 -0.55 8.53 7.73 2qqiA1 ASN 508 HA -1.38 0.08 0.24 -0.75 4.76 2.94 2qqiA1 ASN 508 HB2 -0.28 0.18 -0.08 -0.04 2.88 2.67 2qqiA1 ASN 508 HB3 -0.58 -0.07 0.17 -0.04 2.79 2.27 2qqiA1 ASN 508 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.88 2qqiA1 ASN 508 HD22 -0.12 0.01 -0.05 -0.04 7.74 7.55 2qqiA1 LYS 509 H -0.34 -0.14 -0.41 -0.55 8.42 6.98 2qqiA1 LYS 509 HA -0.33 0.13 0.41 -0.75 4.32 3.77 2qqiA1 LYS 509 HB2 -1.21 -0.09 -0.06 -0.04 1.87 0.47 2qqiA1 LYS 509 HB3 -0.78 0.05 -0.09 -0.04 1.79 0.94 2qqiA1 LYS 509 HG2 -0.22 0.07 -0.05 -0.04 1.46 1.22 2qqiA1 LYS 509 HG3 -0.20 -0.02 -0.17 -0.04 1.46 1.03 2qqiA1 LYS 509 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.55 2qqiA1 LYS 509 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 2qqiA1 LYS 509 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2qqiA1 LYS 509 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2qqiA1 VAL 510 H -0.46 0.20 0.12 -0.55 8.24 7.55 2qqiA1 VAL 510 HA -0.06 0.17 0.71 -0.75 4.13 4.19 2qqiA1 VAL 510 HB -0.14 -0.01 0.06 -0.04 2.12 1.99 2qqiA1 VAL 510 HG13 0.01 0.04 -0.44 -0.04 0.97 0.54 2qqiA1 VAL 510 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 2qqiA1 PHE 511 H 0.13 0.28 0.07 -0.55 8.34 8.27 2qqiA1 PHE 511 HA 0.04 0.14 0.86 -0.75 4.62 4.90 2qqiA1 PHE 511 HB2 0.10 -0.01 0.09 -0.04 3.15 3.29 2qqiA1 PHE 511 HB3 0.06 0.05 0.00 -0.04 3.06 3.14 2qqiA1 PHE 511 HD2 0.07 0.03 -0.07 -0.04 7.28 7.27 2qqiA1 PHE 511 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 2qqiA1 PHE 511 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.13 2qqiA1 MET 512 H 0.12 0.17 0.08 -0.55 8.47 8.28 2qqiA1 MET 512 HA 0.12 0.13 0.67 -0.75 4.52 4.69 2qqiA1 MET 512 HB2 0.07 -0.02 0.11 -0.04 2.15 2.26 2qqiA1 MET 512 HB3 0.08 -0.06 -0.09 -0.04 2.03 1.92 2qqiA1 MET 512 HG2 0.07 0.34 -0.17 -0.04 2.63 2.82 2qqiA1 MET 512 HG3 0.04 -0.03 -0.14 -0.04 2.56 2.39 2qqiA1 MET 512 HE3 0.06 -0.03 -0.23 -0.04 2.10 1.86 2qqiA1 ARG 513 H 0.15 0.20 0.19 -0.55 8.46 8.45 2qqiA1 ARG 513 HA 0.11 0.11 0.86 -0.75 4.34 4.66 2qqiA1 ARG 513 HB2 0.13 0.01 -0.23 -0.04 1.90 1.76 2qqiA1 ARG 513 HB3 0.14 -0.00 0.08 -0.04 1.80 1.98 2qqiA1 ARG 513 HG2 0.10 0.05 -0.02 -0.04 1.67 1.76 2qqiA1 ARG 513 HG3 0.07 0.00 0.05 -0.04 1.67 1.75 2qqiA1 ARG 513 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.08 2qqiA1 ARG 513 HD3 0.06 -0.08 -0.05 -0.04 3.22 3.12 2qqiA1 LYS 514 H 0.10 0.12 0.12 -0.55 8.42 8.21 2qqiA1 LYS 514 HA 0.13 0.23 0.64 -0.75 4.32 4.58 2qqiA1 LYS 514 HB2 0.06 -0.05 0.07 -0.04 1.87 1.91 2qqiA1 LYS 514 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2qqiA1 LYS 514 HG2 0.02 0.02 -0.07 -0.04 1.46 1.40 2qqiA1 LYS 514 HG3 0.05 -0.06 0.00 -0.04 1.46 1.42 2qqiA1 LYS 514 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2qqiA1 LYS 514 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2qqiA1 LYS 514 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2qqiA1 LYS 514 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2qqiA1 PHE 515 H -0.17 0.50 0.30 -0.55 8.34 8.41 2qqiA1 PHE 515 HA 0.13 0.21 0.67 -0.75 4.62 4.87 2qqiA1 PHE 515 HB2 0.12 0.01 -0.14 -0.04 3.15 3.09 2qqiA1 PHE 515 HB3 0.10 0.05 -0.22 -0.04 3.06 2.95 2qqiA1 PHE 515 HD2 0.09 0.11 -0.28 -0.04 7.28 7.16 2qqiA1 PHE 515 HE2 -0.08 0.05 -0.19 -0.04 7.38 7.11 2qqiA1 PHE 515 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 2qqiA1 LYS 516 H 0.33 0.61 0.29 -0.55 8.42 9.09 2qqiA1 LYS 516 HA 0.26 0.26 0.96 -0.75 4.32 5.05 2qqiA1 LYS 516 HB2 0.16 -0.00 0.03 -0.04 1.87 2.02 2qqiA1 LYS 516 HB3 0.12 -0.02 0.08 -0.04 1.79 1.93 2qqiA1 LYS 516 HG2 0.05 0.06 -0.22 -0.04 1.46 1.31 2qqiA1 LYS 516 HG3 0.08 0.02 -0.15 -0.04 1.46 1.36 2qqiA1 LYS 516 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.50 2qqiA1 LYS 516 HD3 -0.00 -0.04 -0.30 -0.04 1.68 1.30 2qqiA1 LYS 516 HE2 0.00 0.00 -0.14 -0.04 2.99 2.81 2qqiA1 LYS 516 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 2qqiA1 ILE 517 H 0.29 0.23 0.21 -0.55 8.25 8.44 2qqiA1 ILE 517 HA 0.25 0.35 1.12 -0.75 4.18 5.14 2qqiA1 ILE 517 HB 0.06 -0.09 0.14 -0.04 1.89 1.96 2qqiA1 ILE 517 HG12 0.14 0.07 -0.11 -0.04 1.49 1.55 2qqiA1 ILE 517 HG13 0.05 -0.08 -0.36 -0.04 1.21 0.78 2qqiA1 ILE 517 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 2qqiA1 ILE 517 HD13 -0.49 -0.00 -0.13 -0.04 0.88 0.22 2qqiA1 GLY 518 H 0.30 0.65 0.33 -0.55 8.43 9.16 2qqiA1 GLY 518 HA2 0.26 0.31 1.08 -0.51 4.01 5.15 2qqiA1 GLY 518 HA3 0.42 -0.02 0.33 -0.51 4.01 4.22 2qqiA1 TYR 519 H 0.13 0.59 0.34 -0.55 8.29 8.80 2qqiA1 TYR 519 HA 0.38 0.25 0.80 -0.75 4.56 5.23 2qqiA1 TYR 519 HB2 0.08 0.01 0.05 -0.04 3.06 3.17 2qqiA1 TYR 519 HB3 0.11 0.08 -0.20 -0.04 2.98 2.93 2qqiA1 TYR 519 HD2 0.04 -0.00 -0.28 -0.04 7.15 6.86 2qqiA1 TYR 519 HE2 0.02 0.01 -0.25 -0.04 6.85 6.59 2qqiA1 SER 520 H 0.07 0.54 0.33 -0.55 8.46 8.85 2qqiA1 SER 520 HA -0.30 0.19 0.91 -0.75 4.49 4.53 2qqiA1 SER 520 HB2 -1.98 0.10 -0.31 -0.04 3.95 1.73 2qqiA1 SER 520 HB3 -1.59 0.04 -0.07 -0.04 3.93 2.26 2qqiA1 ASN 521 H -0.14 0.21 0.27 -0.55 8.53 8.33 2qqiA1 ASN 521 HA 0.03 0.07 1.07 -0.75 4.76 5.18 2qqiA1 ASN 521 HB2 -0.03 0.03 0.18 -0.04 2.88 3.01 2qqiA1 ASN 521 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 2qqiA1 ASN 521 HD21 0.02 0.16 -0.05 -0.04 7.03 7.13 2qqiA1 ASN 521 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 2qqiA1 ASN 522 H -0.21 -0.03 0.17 -0.55 8.53 7.91 2qqiA1 ASN 522 HA -0.02 0.37 0.99 -0.75 4.76 5.34 2qqiA1 ASN 522 HB2 -0.10 0.07 0.08 -0.04 2.88 2.90 2qqiA1 ASN 522 HB3 -0.07 0.10 0.03 -0.04 2.79 2.81 2qqiA1 ASN 522 HD21 -0.11 0.06 0.03 -0.04 7.03 6.97 2qqiA1 ASN 522 HD22 -0.08 0.09 0.02 -0.04 7.74 7.73 2qqiA1 GLY 523 H -0.66 0.01 -0.10 -0.55 8.43 7.13 2qqiA1 GLY 523 HA2 -0.83 0.05 0.18 -0.51 4.01 2.90 2qqiA1 GLY 523 HA3 -0.40 0.26 0.61 -0.51 4.01 3.97 2qqiA1 SER 524 H -0.28 -0.05 -0.34 -0.55 8.46 7.24 2qqiA1 SER 524 HA -0.02 0.00 0.64 -0.75 4.49 4.35 2qqiA1 SER 524 HB2 -0.05 0.00 -0.00 -0.04 3.95 3.86 2qqiA1 SER 524 HB3 -0.06 0.00 -0.06 -0.04 3.93 3.77 2qqiA1 ASP 525 H -0.42 -0.01 -0.11 -0.55 8.40 7.31 2qqiA1 ASP 525 HA -0.03 0.22 0.78 -0.75 4.63 4.84 2qqiA1 ASP 525 HB2 -0.08 0.09 -0.18 -0.04 2.71 2.50 2qqiA1 ASP 525 HB3 -0.16 -0.13 0.11 -0.04 2.70 2.48 2qqiA1 TRP 526 H 0.19 0.27 0.04 -0.55 7.97 7.92 2qqiA1 TRP 526 HA -0.14 0.21 0.88 -0.75 4.62 4.82 2qqiA1 TRP 526 HB2 -0.08 0.02 0.01 -0.04 3.23 3.14 2qqiA1 TRP 526 HB3 -0.05 0.04 -0.09 -0.04 3.23 3.09 2qqiA1 TRP 526 HD1 -0.12 0.05 -0.31 -0.04 7.22 6.80 2qqiA1 TRP 526 HE1 -0.24 0.33 -0.20 -0.04 10.20 10.05 2qqiA1 TRP 526 HE3 -0.01 -0.01 -0.44 -0.04 7.59 7.08 2qqiA1 TRP 526 HZ2 -0.47 0.08 -0.13 -0.04 7.44 6.89 2qqiA1 TRP 526 HZ3 0.03 0.01 -0.57 -0.04 7.13 6.57 2qqiA1 TRP 526 HH2 -0.22 0.05 -0.24 -0.04 7.19 6.73 2qqiA1 LYS 527 H -0.34 0.55 0.37 -0.55 8.42 8.45 2qqiA1 LYS 527 HA -0.15 0.13 0.81 -0.75 4.32 4.35 2qqiA1 LYS 527 HB2 -1.56 -0.01 0.07 -0.04 1.87 0.33 2qqiA1 LYS 527 HB3 -0.36 0.07 0.07 -0.04 1.79 1.52 2qqiA1 LYS 527 HG2 -0.31 -0.02 0.05 -0.04 1.46 1.14 2qqiA1 LYS 527 HG3 -0.17 0.02 0.02 -0.04 1.46 1.28 2qqiA1 LYS 527 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 2qqiA1 LYS 527 HD3 -0.10 0.04 0.03 -0.04 1.68 1.61 2qqiA1 LYS 527 HE2 -0.12 -0.13 -0.65 -0.04 2.99 2.05 2qqiA1 LYS 527 HE3 -0.11 -0.02 -0.14 -0.04 2.99 2.67 2qqiA1 MET 528 H -0.06 0.18 0.15 -0.55 8.47 8.19 2qqiA1 MET 528 HA 0.10 0.27 1.05 -0.75 4.52 5.18 2qqiA1 MET 528 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.04 2qqiA1 MET 528 HB3 0.04 0.05 0.03 -0.04 2.03 2.11 2qqiA1 MET 528 HG2 -0.04 -0.02 -0.22 -0.04 2.63 2.32 2qqiA1 MET 528 HG3 -0.07 -0.02 -0.06 -0.04 2.56 2.36 2qqiA1 MET 528 HE3 -0.08 0.00 -0.16 -0.04 2.10 1.82 2qqiA1 ILE 529 H 0.23 0.62 0.28 -0.55 8.25 8.82 2qqiA1 ILE 529 HA 0.20 0.06 0.67 -0.75 4.18 4.35 2qqiA1 ILE 529 HB 0.22 -0.07 0.19 -0.04 1.89 2.19 2qqiA1 ILE 529 HG12 -0.05 0.03 -0.02 -0.04 1.49 1.41 2qqiA1 ILE 529 HG13 0.10 0.07 0.02 -0.04 1.21 1.36 2qqiA1 ILE 529 HG23 0.15 0.03 -0.02 -0.04 0.93 1.04 2qqiA1 ILE 529 HD13 -0.82 -0.00 -0.09 -0.04 0.88 -0.07 2qqiA1 MET 530 H 0.08 0.16 0.22 -0.55 8.47 8.39 2qqiA1 MET 530 HA 0.01 0.04 0.85 -0.75 4.52 4.67 2qqiA1 MET 530 HB2 0.03 0.05 0.09 -0.04 2.15 2.29 2qqiA1 MET 530 HB3 0.01 -0.11 0.05 -0.04 2.03 1.95 2qqiA1 MET 530 HG2 0.06 0.11 0.05 -0.04 2.63 2.81 2qqiA1 MET 530 HG3 0.03 0.04 -0.05 -0.04 2.56 2.53 2qqiA1 MET 530 HE3 -0.00 -0.01 -0.43 -0.04 2.10 1.62 2qqiA1 ASP 531 H -0.03 0.60 0.26 -0.55 8.40 8.69 2qqiA1 ASP 531 HA -0.08 0.15 0.59 -0.75 4.63 4.54 2qqiA1 ASP 531 HB2 -0.06 -0.04 0.20 -0.04 2.71 2.77 2qqiA1 ASP 531 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 2qqiA1 ASP 532 H -0.04 0.16 0.18 -0.55 8.40 8.15 2qqiA1 ASP 532 HA -0.00 0.15 0.41 -0.75 4.63 4.44 2qqiA1 ASP 532 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 2qqiA1 ASP 532 HB3 -0.01 0.07 0.00 -0.04 2.70 2.73 2qqiA1 SER 533 H -0.02 -0.02 -0.22 -0.55 8.46 7.67 2qqiA1 SER 533 HA -0.00 0.18 0.52 -0.75 4.49 4.43 2qqiA1 SER 533 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 2qqiA1 SER 533 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2qqiA1 LYS 534 H -0.00 0.35 -0.48 -0.55 8.42 7.73 2qqiA1 LYS 534 HA 0.01 -0.02 0.24 -0.75 4.32 3.80 2qqiA1 LYS 534 HB2 0.01 0.16 -0.11 -0.04 1.87 1.89 2qqiA1 LYS 534 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 2qqiA1 LYS 534 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.39 2qqiA1 LYS 534 HG3 0.01 0.14 -0.17 -0.04 1.46 1.40 2qqiA1 LYS 534 HD2 0.01 0.03 -0.08 -0.04 1.69 1.62 2qqiA1 LYS 534 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2qqiA1 LYS 534 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 2qqiA1 LYS 534 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 2qqiA1 ARG 535 H -0.01 -0.14 -0.21 -0.55 8.46 7.55 2qqiA1 ARG 535 HA -0.00 0.26 0.85 -0.75 4.34 4.69 2qqiA1 ARG 535 HB2 -0.01 -0.10 -0.03 -0.04 1.90 1.71 2qqiA1 ARG 535 HB3 -0.01 0.02 0.00 -0.04 1.80 1.77 2qqiA1 ARG 535 HG2 -0.00 0.17 -0.36 -0.04 1.67 1.43 2qqiA1 ARG 535 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2qqiA1 ARG 535 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 2qqiA1 ARG 535 HD3 -0.00 0.15 -0.03 -0.04 3.22 3.30 2qqiA1 LYS 536 H -0.02 -0.03 0.13 -0.55 8.42 7.95 2qqiA1 LYS 536 HA -0.02 0.23 0.81 -0.75 4.32 4.59 2qqiA1 LYS 536 HB2 -0.03 -0.09 -0.03 -0.04 1.87 1.69 2qqiA1 LYS 536 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 2qqiA1 LYS 536 HG2 -0.02 0.14 -0.05 -0.04 1.46 1.49 2qqiA1 LYS 536 HG3 -0.02 -0.10 -0.43 -0.04 1.46 0.88 2qqiA1 LYS 536 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2qqiA1 LYS 536 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2qqiA1 LYS 536 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 2qqiA1 LYS 536 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 2qqiA1 ALA 537 H -0.03 0.17 0.11 -0.55 8.40 8.11 2qqiA1 ALA 537 HA -0.00 0.17 0.47 -0.75 4.34 4.23 2qqiA1 ALA 537 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2qqiA1 LYS 538 H -0.02 0.77 0.31 -0.55 8.42 8.93 2qqiA1 LYS 538 HA -0.14 0.00 0.46 -0.75 4.32 3.88 2qqiA1 LYS 538 HB2 -0.16 0.00 -0.52 -0.04 1.87 1.15 2qqiA1 LYS 538 HB3 -0.24 0.00 -0.09 -0.04 1.79 1.42 2qqiA1 LYS 538 HG2 -1.19 -0.02 -0.44 -0.04 1.46 -0.23 2qqiA1 LYS 538 HG3 -0.39 0.00 -0.07 -0.04 1.46 0.95 2qqiA1 LYS 538 HD2 -0.21 -0.08 -0.01 -0.04 1.69 1.35 2qqiA1 LYS 538 HD3 -0.37 0.00 -0.08 -0.04 1.68 1.19 2qqiA1 LYS 538 HE2 -0.74 0.00 -0.06 -0.04 2.99 2.15 2qqiA1 LYS 538 HE3 -0.30 0.00 -0.00 -0.04 2.99 2.65 2qqiA1 SER 539 H -0.17 0.13 0.16 -0.55 8.46 8.03 2qqiA1 SER 539 HA -0.09 0.00 0.79 -0.75 4.49 4.43 2qqiA1 SER 539 HB2 -0.09 0.00 0.15 -0.04 3.95 3.96 2qqiA1 SER 539 HB3 -0.07 0.00 -0.07 -0.04 3.93 3.75 2qqiA1 PHE 540 H -0.14 0.86 0.32 -0.55 8.34 8.82 2qqiA1 PHE 540 HA -0.18 0.07 0.80 -0.75 4.62 4.56 2qqiA1 PHE 540 HB2 -1.75 0.03 0.08 -0.04 3.15 1.47 2qqiA1 PHE 540 HB3 -0.47 0.10 0.02 -0.04 3.06 2.68 2qqiA1 PHE 540 HD2 -0.14 0.08 0.02 -0.04 7.28 7.20 2qqiA1 PHE 540 HE2 0.10 0.05 -0.05 -0.04 7.38 7.44 2qqiA1 PHE 540 HZ 0.06 0.00 -0.10 -0.04 7.32 7.24 2qqiA1 GLU 541 H 0.03 0.12 0.17 -0.55 8.60 8.38 2qqiA1 GLU 541 HA 0.05 -0.02 0.57 -0.75 4.29 4.14 2qqiA1 GLU 541 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 2qqiA1 GLU 541 HB3 0.07 0.08 0.02 -0.04 1.99 2.12 2qqiA1 GLU 541 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 2qqiA1 GLU 541 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2qqiA1 GLY 542 H 0.14 -0.01 -0.06 -0.55 8.43 7.96 2qqiA1 GLY 542 HA2 0.32 0.14 0.53 -0.51 4.01 4.50 2qqiA1 GLY 542 HA3 0.19 -0.05 0.33 -0.51 4.01 3.97 2qqiA1 ASN 543 H 0.12 0.14 0.10 -0.55 8.53 8.34 2qqiA1 ASN 543 HA 0.08 0.10 0.48 -0.75 4.76 4.66 2qqiA1 ASN 543 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 2qqiA1 ASN 543 HB3 0.04 0.13 0.00 -0.04 2.79 2.92 2qqiA1 ASN 543 HD21 0.03 0.33 0.06 -0.04 7.03 7.40 2qqiA1 ASN 543 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 2qqiA1 ASN 544 H 0.05 0.15 0.15 -0.55 8.53 8.34 2qqiA1 ASN 544 HA 0.04 0.13 0.56 -0.75 4.76 4.74 2qqiA1 ASN 544 HB2 0.03 0.01 0.07 -0.04 2.88 2.94 2qqiA1 ASN 544 HB3 0.04 0.02 0.03 -0.04 2.79 2.84 2qqiA1 ASN 544 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 2qqiA1 ASN 544 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2qqiA1 ASN 545 H 0.04 0.11 -0.07 -0.55 8.53 8.06 2qqiA1 ASN 545 HA 0.04 0.26 0.75 -0.75 4.76 5.06 2qqiA1 ASN 545 HB2 0.05 0.06 0.13 -0.04 2.88 3.07 2qqiA1 ASN 545 HB3 0.03 0.02 -0.15 -0.04 2.79 2.65 2qqiA1 ASN 545 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 2qqiA1 ASN 545 HD22 0.03 0.09 -0.03 -0.04 7.74 7.79 2qqiA1 TYR 546 H 0.16 0.17 0.09 -0.55 8.29 8.16 2qqiA1 TYR 546 HA -0.01 0.12 0.03 -0.75 4.56 3.95 2qqiA1 TYR 546 HB2 -0.03 0.21 0.03 -0.04 3.06 3.23 2qqiA1 TYR 546 HB3 -0.02 -0.09 0.09 -0.04 2.98 2.92 2qqiA1 TYR 546 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 2qqiA1 TYR 546 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2qqiA1 ASP 547 H -0.07 -0.10 -0.07 -0.55 8.40 7.61 2qqiA1 ASP 547 HA -0.43 0.25 0.78 -0.75 4.63 4.49 2qqiA1 ASP 547 HB2 -0.22 0.03 -0.11 -0.04 2.71 2.36 2qqiA1 ASP 547 HB3 -0.08 -0.02 0.00 -0.04 2.70 2.56 2qqiA1 THR 548 H -0.05 -0.09 -0.01 -0.55 8.28 7.58 2qqiA1 THR 548 HA -0.05 0.04 0.34 -0.75 4.39 3.97 2qqiA1 THR 548 HB 0.00 -0.05 0.07 -0.04 4.32 4.31 2qqiA1 THR 548 HG23 0.01 0.09 0.04 -0.04 1.22 1.32 2qqiA1 PRO 549 HA -0.02 0.32 0.69 -0.51 4.44 4.91 2qqiA1 PRO 549 HB2 -0.04 -0.07 -0.08 -0.04 2.28 2.05 2qqiA1 PRO 549 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.87 2qqiA1 PRO 549 HG2 -0.06 -0.06 -0.02 -0.04 2.03 1.85 2qqiA1 PRO 549 HG3 -0.06 0.06 0.06 -0.04 2.03 2.04 2qqiA1 PRO 549 HD2 -0.03 0.28 0.22 -0.04 3.68 4.11 2qqiA1 PRO 549 HD3 -0.06 0.08 0.29 -0.04 3.65 3.91 2qqiA1 GLU 550 H 0.02 0.67 0.41 -0.55 8.60 9.16 2qqiA1 GLU 550 HA 0.06 0.12 0.95 -0.75 4.29 4.66 2qqiA1 GLU 550 HB2 0.08 -0.00 0.06 -0.04 2.09 2.18 2qqiA1 GLU 550 HB3 0.08 0.07 -0.03 -0.04 1.99 2.06 2qqiA1 GLU 550 HG2 0.05 0.05 -0.04 -0.04 2.34 2.35 2qqiA1 GLU 550 HG3 0.04 0.12 -0.31 -0.04 2.34 2.15 2qqiA1 LEU 551 H 0.09 0.17 0.16 -0.55 8.37 8.24 2qqiA1 LEU 551 HA 0.05 0.17 0.78 -0.75 4.35 4.60 2qqiA1 LEU 551 HB2 0.11 -0.03 -0.01 -0.04 1.64 1.67 2qqiA1 LEU 551 HB3 0.12 0.01 0.12 -0.04 1.64 1.85 2qqiA1 LEU 551 HG 0.02 -0.05 -0.38 -0.04 1.64 1.20 2qqiA1 LEU 551 HD13 -0.01 0.04 -0.14 -0.04 0.93 0.78 2qqiA1 LEU 551 HD23 0.10 0.00 -0.10 -0.04 0.89 0.86 2qqiA1 ARG 552 H 0.07 0.83 0.46 -0.55 8.46 9.27 2qqiA1 ARG 552 HA 0.15 0.14 0.82 -0.75 4.34 4.69 2qqiA1 ARG 552 HB2 0.13 -0.04 0.18 -0.04 1.90 2.14 2qqiA1 ARG 552 HB3 0.32 0.00 0.06 -0.04 1.80 2.15 2qqiA1 ARG 552 HG2 0.20 -0.00 -0.27 -0.04 1.67 1.55 2qqiA1 ARG 552 HG3 0.34 0.01 -0.03 -0.04 1.67 1.95 2qqiA1 ARG 552 HD2 0.33 -0.12 0.09 -0.04 3.22 3.48 2qqiA1 ARG 552 HD3 0.19 0.08 0.11 -0.04 3.22 3.56 2qqiA1 THR 553 H 0.11 0.17 0.15 -0.55 8.28 8.16 2qqiA1 THR 553 HA -0.47 0.19 1.10 -0.75 4.39 4.46 2qqiA1 THR 553 HB -0.15 0.00 -0.03 -0.04 4.32 4.10 2qqiA1 THR 553 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2qqiA1 PHE 554 H -0.50 0.63 0.23 -0.55 8.34 8.15 2qqiA1 PHE 554 HA 0.11 0.09 0.57 -0.75 4.62 4.63 2qqiA1 PHE 554 HB2 0.14 0.09 0.00 -0.04 3.15 3.34 2qqiA1 PHE 554 HB3 0.32 0.04 -0.07 -0.04 3.06 3.30 2qqiA1 PHE 554 HD2 0.03 0.20 -0.43 -0.04 7.28 7.03 2qqiA1 PHE 554 HE2 -0.09 0.05 -0.30 -0.04 7.38 7.00 2qqiA1 PHE 554 HZ -0.03 -0.00 -0.27 -0.04 7.32 6.98 2qqiA1 PRO 555 HA 0.08 -0.01 0.51 -0.51 4.44 4.50 2qqiA1 PRO 555 HB2 0.11 0.03 0.08 -0.04 2.28 2.46 2qqiA1 PRO 555 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 2qqiA1 PRO 555 HG2 0.09 0.05 0.09 -0.04 2.03 2.22 2qqiA1 PRO 555 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2qqiA1 PRO 555 HD2 0.22 0.09 0.19 -0.04 3.68 4.15 2qqiA1 PRO 555 HD3 0.17 0.10 0.19 -0.04 3.65 4.08 2qqiA1 ALA 556 H 0.05 0.02 0.23 -0.55 8.40 8.16 2qqiA1 ALA 556 HA 0.08 0.20 0.55 -0.75 4.34 4.42 2qqiA1 ALA 556 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 2qqiA1 LEU 557 H 0.08 0.64 0.45 -0.55 8.37 8.99 2qqiA1 LEU 557 HA -0.04 0.18 0.88 -0.75 4.35 4.62 2qqiA1 LEU 557 HB2 -0.42 -0.07 0.04 -0.04 1.64 1.14 2qqiA1 LEU 557 HB3 -0.28 0.10 -0.04 -0.04 1.64 1.38 2qqiA1 LEU 557 HG 0.00 0.16 0.15 -0.04 1.64 1.91 2qqiA1 LEU 557 HD13 -0.27 -0.02 -0.32 -0.04 0.93 0.28 2qqiA1 LEU 557 HD23 -0.66 0.01 -0.12 -0.04 0.89 0.07 2qqiA1 SER 558 H -0.03 0.20 0.12 -0.55 8.46 8.20 2qqiA1 SER 558 HA -0.00 0.31 0.86 -0.75 4.49 4.91 2qqiA1 SER 558 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.85 2qqiA1 SER 558 HB3 0.02 -0.02 0.13 -0.04 3.93 4.01 2qqiA1 THR 559 H -0.00 0.83 0.35 -0.55 8.28 8.90 2qqiA1 THR 559 HA 0.03 0.03 0.68 -0.75 4.39 4.37 2qqiA1 THR 559 HB 0.08 0.03 -0.49 -0.04 4.32 3.89 2qqiA1 THR 559 HG23 0.05 0.02 -0.32 -0.04 1.22 0.93 2qqiA1 ARG 560 H -0.03 0.17 0.23 -0.55 8.46 8.27 2qqiA1 ARG 560 HA -0.17 0.33 0.82 -0.75 4.34 4.56 2qqiA1 ARG 560 HB2 -0.19 -0.07 -0.17 -0.04 1.90 1.43 2qqiA1 ARG 560 HB3 -0.29 0.06 0.15 -0.04 1.80 1.68 2qqiA1 ARG 560 HG2 -1.59 -0.01 -0.31 -0.04 1.67 -0.28 2qqiA1 ARG 560 HG3 -0.45 -0.08 -0.19 -0.04 1.67 0.91 2qqiA1 ARG 560 HD2 -0.20 -0.02 -0.23 -0.04 3.22 2.73 2qqiA1 ARG 560 HD3 -0.28 0.10 -0.11 -0.04 3.22 2.89 2qqiA1 PHE 561 H 0.07 0.36 0.31 -0.55 8.34 8.53 2qqiA1 PHE 561 HA 0.11 0.36 1.11 -0.75 4.62 5.45 2qqiA1 PHE 561 HB2 -0.20 -0.14 0.06 -0.04 3.15 2.83 2qqiA1 PHE 561 HB3 0.38 0.08 -0.08 -0.04 3.06 3.39 2qqiA1 PHE 561 HD2 -0.04 0.04 -0.23 -0.04 7.28 7.01 2qqiA1 PHE 561 HE2 -0.01 0.09 -0.19 -0.04 7.38 7.22 2qqiA1 PHE 561 HZ 0.00 0.05 -0.12 -0.04 7.32 7.21 2qqiA1 ILE 562 H 0.29 0.69 0.37 -0.55 8.25 9.04 2qqiA1 ILE 562 HA 0.34 0.27 0.97 -0.75 4.18 5.00 2qqiA1 ILE 562 HB 0.14 -0.05 0.11 -0.04 1.89 2.05 2qqiA1 ILE 562 HG12 0.13 -0.05 -0.38 -0.04 1.49 1.16 2qqiA1 ILE 562 HG13 0.10 -0.04 -0.11 -0.04 1.21 1.13 2qqiA1 ILE 562 HG23 0.10 -0.00 -0.21 -0.04 0.93 0.77 2qqiA1 ILE 562 HD13 0.11 0.02 -0.04 -0.04 0.88 0.92 2qqiA1 ARG 563 H 0.21 0.63 0.17 -0.55 8.46 8.92 2qqiA1 ARG 563 HA -0.16 0.40 0.95 -0.75 4.34 4.78 2qqiA1 ARG 563 HB2 -0.64 -0.12 -0.02 -0.04 1.90 1.09 2qqiA1 ARG 563 HB3 -1.14 0.04 -0.09 -0.04 1.80 0.56 2qqiA1 ARG 563 HG2 -0.68 0.13 -0.07 -0.04 1.67 1.02 2qqiA1 ARG 563 HG3 -1.00 -0.08 -0.26 -0.04 1.67 0.28 2qqiA1 ARG 563 HD2 -2.41 -0.06 -0.18 -0.04 3.22 0.53 2qqiA1 ARG 563 HD3 -1.85 0.03 -0.18 -0.04 3.22 1.19 2qqiA1 ILE 564 H -0.10 0.59 0.27 -0.55 8.25 8.46 2qqiA1 ILE 564 HA 0.08 0.24 0.97 -0.75 4.18 4.72 2qqiA1 ILE 564 HB -0.03 -0.07 0.13 -0.04 1.89 1.88 2qqiA1 ILE 564 HG12 -0.00 -0.02 -0.19 -0.04 1.49 1.23 2qqiA1 ILE 564 HG13 -0.09 0.01 -0.11 -0.04 1.21 0.99 2qqiA1 ILE 564 HG23 -0.12 0.01 -0.20 -0.04 0.93 0.58 2qqiA1 ILE 564 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 2qqiA1 TYR 565 H 0.33 0.68 0.19 -0.55 8.29 8.94 2qqiA1 TYR 565 HA 0.12 0.35 0.89 -0.75 4.56 5.16 2qqiA1 TYR 565 HB2 0.10 -0.16 0.13 -0.04 3.06 3.10 2qqiA1 TYR 565 HB3 0.07 0.07 -0.00 -0.04 2.98 3.08 2qqiA1 TYR 565 HD2 0.07 0.10 -0.22 -0.04 7.15 7.06 2qqiA1 TYR 565 HE2 -0.14 -0.04 -0.14 -0.04 6.85 6.49 2qqiA1 PRO 566 HA 0.24 0.12 0.58 -0.51 4.44 4.87 2qqiA1 PRO 566 HB2 0.07 0.17 -0.04 -0.04 2.28 2.44 2qqiA1 PRO 566 HB3 0.08 -0.03 -0.02 -0.04 2.02 2.01 2qqiA1 PRO 566 HG2 0.03 0.02 -0.07 -0.04 2.03 1.96 2qqiA1 PRO 566 HG3 0.01 -0.04 -0.09 -0.04 2.03 1.87 2qqiA1 PRO 566 HD2 0.10 0.29 -0.00 -0.04 3.68 4.02 2qqiA1 PRO 566 HD3 0.06 0.13 -0.08 -0.04 3.65 3.72 2qqiA1 GLU 567 H 0.13 0.59 0.23 -0.55 8.60 9.01 2qqiA1 GLU 567 HA 0.06 0.02 0.56 -0.75 4.29 4.17 2qqiA1 GLU 567 HB2 0.03 -0.05 0.10 -0.04 2.09 2.14 2qqiA1 GLU 567 HB3 0.07 -0.05 0.06 -0.04 1.99 2.02 2qqiA1 GLU 567 HG2 0.07 0.01 0.09 -0.04 2.34 2.47 2qqiA1 GLU 567 HG3 0.03 0.27 -0.28 -0.04 2.34 2.32 2qqiA1 ARG 568 H 0.00 0.03 0.11 -0.55 8.46 8.05 2qqiA1 ARG 568 HA -0.04 0.05 0.34 -0.75 4.34 3.93 2qqiA1 ARG 568 HB2 -0.03 -0.06 0.02 -0.04 1.90 1.79 2qqiA1 ARG 568 HB3 -0.05 0.10 -0.08 -0.04 1.80 1.72 2qqiA1 ARG 568 HG2 -0.04 0.04 0.03 -0.04 1.67 1.66 2qqiA1 ARG 568 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 2qqiA1 ARG 568 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2qqiA1 ARG 568 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2qqiA1 ALA 569 H -0.10 0.19 0.15 -0.55 8.40 8.09 2qqiA1 ALA 569 HA -0.11 0.12 0.79 -0.75 4.34 4.38 2qqiA1 ALA 569 HB3 -0.16 0.04 0.01 -0.04 1.41 1.26 2qqiA1 THR 570 H -0.26 0.13 0.13 -0.55 8.28 7.73 2qqiA1 THR 570 HA -0.12 0.11 0.49 -0.75 4.39 4.12 2qqiA1 THR 570 HB -0.05 0.00 0.02 -0.04 4.32 4.26 2qqiA1 THR 570 HG23 -0.07 0.00 0.01 -0.04 1.22 1.12 2qqiA1 HIS 571 H -0.59 0.19 0.01 -0.55 8.41 7.48 2qqiA1 HIS 571 HA -0.12 0.13 0.47 -0.75 4.63 4.36 2qqiA1 HIS 571 HB2 -0.06 -0.06 0.07 -0.04 3.26 3.17 2qqiA1 HIS 571 HB3 -0.06 0.10 0.04 -0.04 3.20 3.24 2qqiA1 HIS 571 HD2 -0.02 0.05 -0.17 -0.04 6.97 6.79 2qqiA1 HIS 571 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2qqiA1 GLY 572 H -0.05 0.06 0.08 -0.55 8.43 7.97 2qqiA1 GLY 572 HA2 -0.22 -0.05 0.38 -0.51 4.01 3.60 2qqiA1 GLY 572 HA3 -0.15 0.13 0.47 -0.51 4.01 3.95 2qqiA1 GLY 573 H -2.80 0.01 0.10 -0.55 8.43 5.20 2qqiA1 GLY 573 HA2 -0.73 0.13 0.57 -0.51 4.01 3.47 2qqiA1 GLY 573 HA3 -1.76 0.03 0.37 -0.51 4.01 2.14 2qqiA1 LEU 574 H -0.20 0.50 0.21 -0.55 8.37 8.32 2qqiA1 LEU 574 HA 0.04 0.19 0.81 -0.75 4.35 4.64 2qqiA1 LEU 574 HB2 -0.02 0.08 0.01 -0.04 1.64 1.66 2qqiA1 LEU 574 HB3 0.03 -0.14 0.13 -0.04 1.64 1.63 2qqiA1 LEU 574 HG 0.08 -0.05 -0.55 -0.04 1.64 1.08 2qqiA1 LEU 574 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 2qqiA1 LEU 574 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 2qqiA1 GLY 575 H 0.28 0.26 0.10 -0.55 8.43 8.53 2qqiA1 GLY 575 HA2 0.25 0.11 0.89 -0.51 4.01 4.76 2qqiA1 GLY 575 HA3 0.25 0.02 0.39 -0.51 4.01 4.16 2qqiA1 LEU 576 H 0.09 0.35 0.09 -0.55 8.37 8.35 2qqiA1 LEU 576 HA 0.02 0.20 0.50 -0.75 4.35 4.31 2qqiA1 LEU 576 HB2 0.00 0.07 -0.15 -0.04 1.64 1.53 2qqiA1 LEU 576 HB3 0.01 -0.08 -0.12 -0.04 1.64 1.42 2qqiA1 LEU 576 HG -0.07 0.03 -0.40 -0.04 1.64 1.16 2qqiA1 LEU 576 HD13 -0.12 0.04 0.04 -0.04 0.93 0.86 2qqiA1 LEU 576 HD23 -0.21 -0.02 -0.14 -0.04 0.89 0.47 2qqiA1 ARG 577 H -0.03 0.71 0.20 -0.55 8.46 8.79 2qqiA1 ARG 577 HA -0.03 0.29 0.62 -0.75 4.34 4.47 2qqiA1 ARG 577 HB2 -0.06 -0.08 -0.01 -0.04 1.90 1.72 2qqiA1 ARG 577 HB3 -0.05 -0.09 -0.33 -0.04 1.80 1.29 2qqiA1 ARG 577 HG2 -0.05 0.22 -0.15 -0.04 1.67 1.65 2qqiA1 ARG 577 HG3 -0.03 -0.11 -0.36 -0.04 1.67 1.12 2qqiA1 ARG 577 HD2 -0.07 -0.16 -0.00 -0.04 3.22 2.94 2qqiA1 ARG 577 HD3 -0.06 0.09 -0.04 -0.04 3.22 3.17 2qqiA1 MET 578 H -0.03 0.68 0.29 -0.55 8.47 8.86 2qqiA1 MET 578 HA -0.04 0.35 1.08 -0.75 4.52 5.16 2qqiA1 MET 578 HB2 -0.05 -0.03 0.03 -0.04 2.15 2.07 2qqiA1 MET 578 HB3 -0.09 0.00 -0.29 -0.04 2.03 1.62 2qqiA1 MET 578 HG2 -0.02 0.17 -0.03 -0.04 2.63 2.70 2qqiA1 MET 578 HG3 -0.01 -0.09 -0.17 -0.04 2.56 2.25 2qqiA1 MET 578 HE3 0.01 -0.02 -0.20 -0.04 2.10 1.85 2qqiA1 GLU 579 H -0.02 0.65 0.44 -0.55 8.60 9.12 2qqiA1 GLU 579 HA -0.01 0.02 0.70 -0.75 4.29 4.25 2qqiA1 GLU 579 HB2 -0.03 0.06 0.01 -0.04 2.09 2.09 2qqiA1 GLU 579 HB3 -0.03 0.03 0.07 -0.04 1.99 2.03 2qqiA1 GLU 579 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 2qqiA1 GLU 579 HG3 -0.02 0.20 -0.03 -0.04 2.34 2.46 2qqiA1 LEU 580 H 0.01 0.01 0.25 -0.55 8.37 8.10 2qqiA1 LEU 580 HA 0.04 0.29 1.04 -0.75 4.35 4.96 2qqiA1 LEU 580 HB2 0.03 -0.12 0.09 -0.04 1.64 1.60 2qqiA1 LEU 580 HB3 0.06 0.13 0.04 -0.04 1.64 1.82 2qqiA1 LEU 580 HG 0.04 -0.08 -0.16 -0.04 1.64 1.39 2qqiA1 LEU 580 HD13 0.06 0.01 -0.10 -0.04 0.93 0.87 2qqiA1 LEU 580 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 2qqiA1 LEU 581 H 0.00 0.71 0.36 -0.55 8.37 8.89 2qqiA1 LEU 581 HA -0.00 0.39 0.98 -0.75 4.35 4.96 2qqiA1 LEU 581 HB2 -0.06 -0.09 0.03 -0.04 1.64 1.48 2qqiA1 LEU 581 HB3 -0.02 0.04 -0.09 -0.04 1.64 1.54 2qqiA1 LEU 581 HG -0.03 -0.09 -0.34 -0.04 1.64 1.15 2qqiA1 LEU 581 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.73 2qqiA1 LEU 581 HD23 -0.02 0.04 -0.30 -0.04 0.89 0.57 2qqiA1 GLY 582 H 0.00 0.63 0.15 -0.55 8.43 8.67 2qqiA1 GLY 582 HA2 0.00 0.21 0.12 -0.51 4.01 3.84 2qqiA1 GLY 582 HA3 0.01 0.34 0.77 -0.51 4.01 4.63 2qqiA1 CYS 583 H 0.01 0.63 0.31 -0.55 8.50 8.89 2qqiA1 CYS 583 HA 0.01 0.09 0.65 -0.75 4.58 4.57 2qqiA1 CYS 583 HB2 0.01 -0.03 0.17 -0.04 2.97 3.08 2qqiA1 CYS 583 HB3 0.01 -0.07 -0.25 -0.04 2.97 2.62 2qqiA1 GLU 584 H 0.00 0.11 0.16 -0.55 8.60 8.33 2qqiA1 GLU 584 HA -0.00 0.10 0.64 -0.75 4.29 4.27 2qqiA1 GLU 584 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 2qqiA1 GLU 584 HB3 -0.00 0.12 0.12 -0.04 1.99 2.18 2qqiA1 GLU 584 HG2 -0.01 0.06 0.04 -0.04 2.34 2.40 2qqiA1 GLU 584 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.23 2qqiA1 VAL 585 H -0.00 0.20 0.23 -0.55 8.24 8.12 2qqiA1 VAL 585 HA 0.00 0.03 0.51 -0.75 4.13 3.92 2qqiA1 VAL 585 HB -0.00 0.06 0.10 -0.04 2.12 2.24 2qqiA1 VAL 585 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 2qqiA1 VAL 585 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2qqiA1 GLU 586 H 0.00 0.11 0.06 -0.55 8.60 8.22 2qqiA1 GLU 586 HA 0.00 0.18 0.43 -0.75 4.29 4.14 2qqiA1 GLU 586 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 2qqiA1 GLU 586 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2qqiA1 GLU 586 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 2qqiA1 GLU 586 HG3 0.00 0.02 0.03 -0.04 2.34 2.35