REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d11_1_E DATA FIRST_RESID 320 DATA SEQUENCE KRAPQMDWNR KREIFSNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.601 176.600 0.001 0.000 0.988 320 K CA 0.000 56.288 56.287 0.001 0.000 0.838 320 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 321 R N 1.980 122.482 120.500 0.002 0.000 2.533 321 R HA 0.762 5.102 4.340 -0.000 0.000 0.288 321 R C -1.030 175.271 176.300 0.002 0.000 1.039 321 R CA -0.244 55.857 56.100 0.001 0.000 0.909 321 R CB 1.884 32.186 30.300 0.003 0.000 1.195 321 R HN 0.913 nan 8.270 nan 0.000 0.438 322 A N 5.248 128.067 122.820 -0.002 0.000 2.587 322 A HA 0.233 4.553 4.320 -0.000 0.000 0.235 322 A C -1.818 175.767 177.584 0.002 0.000 1.044 322 A CA -0.442 51.595 52.037 -0.000 0.000 0.754 322 A CB -0.575 18.417 19.000 -0.012 0.000 0.968 322 A HN 0.601 nan 8.150 nan 0.000 0.509 323 P HA 0.007 nan 4.420 nan 0.000 0.261 323 P C -0.148 177.154 177.300 0.002 0.000 1.183 323 P CA 0.141 63.246 63.100 0.009 0.000 0.761 323 P CB 0.381 32.090 31.700 0.014 0.000 0.785 324 Q N 4.148 123.952 119.800 0.006 0.000 2.311 324 Q HA 0.298 4.638 4.340 -0.000 0.000 0.272 324 Q C -0.372 175.634 176.000 0.011 0.000 1.012 324 Q CA 0.479 56.288 55.803 0.009 0.000 0.891 324 Q CB 0.216 28.964 28.738 0.016 0.000 1.201 324 Q HN 0.517 nan 8.270 nan 0.000 0.391 325 M N 1.609 121.215 119.600 0.011 0.000 2.833 325 M HA 0.415 4.895 4.480 -0.000 0.000 0.270 325 M C -1.518 174.808 176.300 0.043 0.000 1.209 325 M CA -1.130 54.180 55.300 0.016 0.000 0.826 325 M CB 1.561 34.158 32.600 -0.004 0.000 1.657 325 M HN 0.495 nan 8.290 nan 0.000 0.492 326 D N 0.178 120.621 120.400 0.071 0.000 2.388 326 D HA 0.200 4.840 4.640 -0.000 0.000 0.254 326 D C -0.146 176.252 176.300 0.165 0.000 1.111 326 D CA -0.223 53.873 54.000 0.160 0.000 0.993 326 D CB 0.969 41.851 40.800 0.137 0.000 1.118 326 D HN 0.844 nan 8.370 nan 0.000 0.502 327 W N 0.274 121.576 121.300 0.003 0.000 2.388 327 W HA -0.044 4.616 4.660 -0.000 0.000 0.294 327 W C 2.177 178.700 176.519 0.008 0.000 1.212 327 W CA 0.577 57.924 57.345 0.002 0.000 1.271 327 W CB -0.621 28.837 29.460 -0.003 0.000 1.126 327 W HN 0.436 nan 8.180 nan 0.000 0.535 328 N N 0.191 119.019 118.700 0.214 0.000 2.120 328 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 328 N C 1.742 177.296 175.510 0.073 0.000 1.024 328 N CA 1.366 54.491 53.050 0.125 0.000 0.852 328 N CB -0.504 38.039 38.487 0.094 0.000 1.003 328 N HN 0.091 nan 8.380 nan 0.000 0.424 329 R N 1.801 122.334 120.500 0.054 0.000 2.096 329 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 329 R C 1.970 178.269 176.300 -0.002 0.000 1.127 329 R CA 1.330 57.441 56.100 0.018 0.000 0.968 329 R CB -0.006 30.301 30.300 0.013 0.000 0.861 329 R HN 0.218 nan 8.270 nan 0.000 0.440 330 K N -0.552 119.828 120.400 -0.032 0.000 2.002 330 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 330 K C 2.283 178.888 176.600 0.008 0.000 1.048 330 K CA 1.691 57.931 56.287 -0.077 0.000 0.930 330 K CB -0.220 32.111 32.500 -0.281 0.000 0.714 330 K HN 0.079 nan 8.250 nan 0.000 0.438 331 R N 1.080 121.595 120.500 0.025 0.000 2.091 331 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 331 R C 2.428 178.803 176.300 0.125 0.000 1.136 331 R CA 1.631 57.794 56.100 0.105 0.000 0.959 331 R CB -0.089 30.274 30.300 0.105 0.000 0.856 331 R HN 0.335 nan 8.270 nan 0.000 0.437 332 E N 0.702 120.939 120.200 0.061 0.000 2.031 332 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 332 E C 1.918 178.502 176.600 -0.028 0.000 0.994 332 E CA 1.441 57.852 56.400 0.019 0.000 0.800 332 E CB -0.075 29.625 29.700 -0.001 0.000 0.752 332 E HN 0.317 nan 8.360 nan 0.000 0.447 333 I N 0.433 120.973 120.570 -0.051 0.000 2.226 333 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 333 I C 2.424 178.394 176.117 -0.245 0.000 1.100 333 I CA 0.838 62.011 61.300 -0.210 0.000 1.374 333 I CB -0.372 37.526 38.000 -0.170 0.000 1.057 333 I HN 0.162 nan 8.210 nan 0.000 0.413 334 F N 1.819 121.745 119.950 -0.040 0.000 2.126 334 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 334 F C 2.629 178.517 175.800 0.147 0.000 1.096 334 F CA 1.847 59.966 58.000 0.198 0.000 1.255 334 F CB -0.370 38.704 39.000 0.124 0.000 0.997 334 F HN -0.059 nan 8.300 nan 0.000 0.479 335 S N -0.211 115.499 115.700 0.016 0.000 2.423 335 S HA -0.173 4.296 4.470 -0.000 0.000 0.231 335 S C 1.859 176.385 174.600 -0.123 0.000 1.014 335 S CA 1.076 59.229 58.200 -0.079 0.000 0.965 335 S CB -0.635 62.572 63.200 0.012 0.000 0.785 335 S HN 0.534 nan 8.310 nan 0.000 0.495 336 N N -0.025 118.570 118.700 -0.175 0.000 2.216 336 N HA 0.022 4.762 4.740 -0.000 0.000 0.183 336 N C 0.207 175.600 175.510 -0.196 0.000 1.017 336 N CA 0.299 53.221 53.050 -0.213 0.000 0.861 336 N CB -0.018 38.293 38.487 -0.293 0.000 0.986 336 N HN 0.271 nan 8.380 nan 0.000 0.428 337 F N 0.000 119.877 119.950 -0.122 0.000 0.000 337 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 337 F CA 0.000 57.926 58.000 -0.123 0.000 0.000 337 F CB 0.000 38.904 39.000 -0.161 0.000 0.000 337 F HN 0.000 nan 8.300 nan 0.000 0.000