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 2rfe_1_E DATA FIRST_RESID 337 DATA SEQUENCE SLPSYLNGVM PPTQSFAPDP KYVSSK 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 337 S HA 0.000 nan 4.470 nan 0.000 0.327 337 S C 0.000 174.568 174.600 -0.053 0.000 1.055 337 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 337 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 338 L N 2.580 123.763 121.223 -0.068 0.000 2.416 338 L HA 0.580 4.921 4.340 0.001 0.000 0.212 338 L C -2.108 174.652 176.870 -0.184 0.000 1.200 338 L CA -0.834 53.945 54.840 -0.102 0.000 0.841 338 L CB -0.936 41.069 42.059 -0.089 0.000 1.299 338 L HN 0.147 nan 8.230 nan 0.000 0.538 339 P HA 0.299 nan 4.420 nan 0.000 0.300 339 P C -1.213 175.731 177.300 -0.594 0.000 1.356 339 P CA -0.543 62.170 63.100 -0.645 0.000 0.823 339 P CB 0.906 31.875 31.700 -1.218 0.000 0.934 340 S N 2.612 118.083 115.700 -0.381 0.000 4.175 340 S HA 0.152 4.623 4.470 0.001 0.000 0.193 340 S C -0.098 174.441 174.600 -0.102 0.000 1.373 340 S CA -0.605 57.484 58.200 -0.185 0.000 0.908 340 S CB -1.239 61.902 63.200 -0.098 0.000 1.547 340 S HN 0.320 nan 8.310 nan 0.000 0.440 341 Y N 0.621 120.914 120.300 -0.011 0.000 2.377 341 Y HA 0.354 4.905 4.550 0.000 0.000 0.330 341 Y C 1.234 177.128 175.900 -0.010 0.000 1.108 341 Y CA -0.937 57.156 58.100 -0.012 0.000 1.308 341 Y CB 0.548 39.002 38.460 -0.010 0.000 1.216 341 Y HN 0.539 nan 8.280 nan 0.000 0.518 342 L N 3.379 124.702 121.223 0.168 0.000 2.505 342 L HA 0.154 4.494 4.340 0.001 0.000 0.275 342 L C 0.249 177.157 176.870 0.063 0.000 1.264 342 L CA 0.139 55.027 54.840 0.081 0.000 1.148 342 L CB -2.118 39.971 42.059 0.051 0.000 1.377 342 L HN 1.011 nan 8.230 nan 0.000 0.442 343 N N 1.510 120.250 118.700 0.066 0.000 2.929 343 N HA -0.054 4.686 4.740 0.001 0.000 0.246 343 N C 1.202 176.745 175.510 0.055 0.000 1.111 343 N CA 1.584 54.661 53.050 0.047 0.000 0.679 343 N CB -1.441 37.060 38.487 0.024 0.000 1.008 343 N HN 1.771 nan 8.380 nan 0.000 0.559 344 G N -1.793 107.071 108.800 0.106 0.000 2.317 344 G HA2 -0.409 3.552 3.960 0.001 0.000 0.265 344 G HA3 -0.409 3.552 3.960 0.001 0.000 0.265 344 G C 0.342 175.267 174.900 0.042 0.000 0.983 344 G CA 0.694 45.871 45.100 0.128 0.000 0.641 344 G HN 0.845 nan 8.290 nan 0.000 0.556 345 V N 2.186 122.090 119.914 -0.018 0.000 2.442 345 V HA 0.171 4.291 4.120 0.001 0.000 0.272 345 V C 1.013 176.919 176.094 -0.313 0.000 0.989 345 V CA 1.069 63.304 62.300 -0.109 0.000 1.123 345 V CB 0.657 32.434 31.823 -0.076 0.000 1.008 345 V HN 0.529 nan 8.190 nan 0.000 0.469 346 M N 9.456 128.815 119.600 -0.402 0.000 2.105 346 M HA 0.373 4.853 4.480 0.001 0.000 0.350 346 M C -1.941 174.103 176.300 -0.428 0.000 1.308 346 M CA -1.610 53.242 55.300 -0.747 0.000 1.108 346 M CB 1.271 33.617 32.600 -0.422 0.000 1.622 346 M HN 0.410 nan 8.290 nan 0.000 0.468 347 P HA 0.215 nan 4.420 nan 0.000 0.269 347 P C -2.448 174.768 177.300 -0.140 0.000 1.209 347 P CA -0.730 62.239 63.100 -0.217 0.000 0.776 347 P CB -0.241 31.352 31.700 -0.179 0.000 0.876 348 P HA -0.155 nan 4.420 nan 0.000 0.217 348 P C 0.830 178.109 177.300 -0.036 0.000 1.158 348 P CA 1.913 64.981 63.100 -0.053 0.000 0.887 348 P CB -0.042 31.634 31.700 -0.039 0.000 0.792 349 T N -4.940 109.593 114.554 -0.035 0.000 2.696 349 T HA 0.554 4.904 4.350 0.001 0.000 0.291 349 T C -1.574 173.111 174.700 -0.026 0.000 1.095 349 T CA -0.840 61.253 62.100 -0.011 0.000 1.026 349 T CB 2.014 70.883 68.868 0.002 0.000 1.390 349 T HN -0.082 nan 8.240 nan 0.000 0.513 350 Q N 0.288 120.075 119.800 -0.022 0.000 2.289 350 Q HA 0.567 4.907 4.340 0.001 0.000 0.270 350 Q C -1.410 174.487 176.000 -0.171 0.000 1.038 350 Q CA -0.661 55.075 55.803 -0.112 0.000 0.812 350 Q CB 2.344 31.016 28.738 -0.110 0.000 1.300 350 Q HN 0.877 nan 8.270 nan 0.000 0.427 351 S N 2.377 117.921 115.700 -0.260 0.000 2.617 351 S HA 0.567 5.037 4.470 0.001 0.000 0.283 351 S C -0.558 173.769 174.600 -0.455 0.000 1.189 351 S CA -0.289 57.790 58.200 -0.202 0.000 1.036 351 S CB 0.484 63.623 63.200 -0.102 0.000 1.014 351 S HN 0.621 nan 8.310 nan 0.000 0.522 352 F N 1.710 121.625 119.950 -0.057 0.000 2.729 352 F HA 0.447 4.974 4.527 0.000 0.000 0.315 352 F C 1.084 176.894 175.800 0.016 0.000 1.102 352 F CA -0.272 57.681 58.000 -0.078 0.000 1.204 352 F CB 0.190 39.023 39.000 -0.280 0.000 1.052 352 F HN 0.667 nan 8.300 nan 0.000 0.551 353 A N 1.662 124.557 122.820 0.125 0.000 2.406 353 A HA 0.303 4.623 4.320 0.001 0.000 0.243 353 A C -0.960 176.668 177.584 0.074 0.000 1.082 353 A CA -0.687 51.416 52.037 0.111 0.000 0.786 353 A CB -0.311 18.732 19.000 0.071 0.000 1.029 353 A HN 0.160 nan 8.150 nan 0.000 0.495 354 P HA -0.019 nan 4.420 nan 0.000 0.240 354 P C -0.033 177.331 177.300 0.106 0.000 1.190 354 P CA -0.004 63.143 63.100 0.078 0.000 0.781 354 P CB -0.113 31.619 31.700 0.053 0.000 0.931 355 D N 3.176 123.663 120.400 0.144 0.000 2.819 355 D HA -0.089 4.551 4.640 0.001 0.000 0.236 355 D C -1.039 175.361 176.300 0.166 0.000 1.181 355 D CA -0.723 53.379 54.000 0.171 0.000 0.855 355 D CB 0.864 41.823 40.800 0.265 0.000 1.146 355 D HN 0.178 nan 8.370 nan 0.000 0.540 356 P HA -0.119 nan 4.420 nan 0.000 0.236 356 P C 0.781 178.071 177.300 -0.016 0.000 1.172 356 P CA 0.704 63.829 63.100 0.043 0.000 0.759 356 P CB 0.298 32.010 31.700 0.021 0.000 0.843 357 K N -0.781 119.584 120.400 -0.057 0.000 2.103 357 K HA -0.083 4.237 4.320 0.001 0.000 0.204 357 K C 1.415 177.693 176.600 -0.536 0.000 1.052 357 K CA 1.363 57.447 56.287 -0.339 0.000 0.945 357 K CB -0.269 31.921 32.500 -0.517 0.000 0.722 357 K HN 0.271 nan 8.250 nan 0.000 0.443 358 Y N -0.614 119.689 120.300 0.005 0.000 2.444 358 Y HA 0.170 4.720 4.550 0.000 0.000 0.249 358 Y C 0.103 176.027 175.900 0.040 0.000 1.134 358 Y CA -0.500 57.609 58.100 0.014 0.000 1.261 358 Y CB 0.824 39.298 38.460 0.024 0.000 1.143 358 Y HN -0.301 nan 8.280 nan 0.000 0.523 359 V N 1.881 121.884 119.914 0.147 0.000 2.328 359 V HA 0.278 4.398 4.120 0.001 0.000 0.278 359 V C 0.273 176.397 176.094 0.050 0.000 1.021 359 V CA -1.184 61.178 62.300 0.105 0.000 0.838 359 V CB 0.736 32.620 31.823 0.103 0.000 0.999 359 V HN 0.289 nan 8.190 nan 0.000 0.447 360 S N 3.771 119.495 115.700 0.039 0.000 2.603 360 S HA 0.386 4.857 4.470 0.001 0.000 0.268 360 S C 0.234 174.846 174.600 0.020 0.000 1.317 360 S CA -0.590 57.620 58.200 0.018 0.000 1.012 360 S CB 1.137 64.346 63.200 0.015 0.000 0.926 360 S HN 0.605 nan 8.310 nan 0.000 0.539 361 S N 2.398 118.105 115.700 0.011 0.000 2.512 361 S HA 0.629 5.100 4.470 0.001 0.000 0.291 361 S C 0.519 175.124 174.600 0.009 0.000 1.151 361 S CA -0.099 58.108 58.200 0.012 0.000 1.120 361 S CB -0.363 62.842 63.200 0.007 0.000 1.029 361 S HN 1.290 nan 8.310 nan 0.000 0.485 362 K N 0.000 120.407 120.400 0.012 0.000 2.780 362 K HA 0.000 4.320 4.320 0.001 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.505 32.500 0.008 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543