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_F DATA FIRST_RESID 337 DATA SEQUENCE SLPSYLNGVM PPTQSFAPDP KYVS 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 0.000 174.578 174.600 -0.036 0.000 1.055 337 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 337 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 338 L N 1.384 122.575 121.223 -0.053 0.000 2.488 338 L HA 0.633 4.974 4.340 0.000 0.000 0.249 338 L C -2.114 174.681 176.870 -0.124 0.000 1.151 338 L CA -2.027 52.759 54.840 -0.090 0.000 0.806 338 L CB -0.223 41.777 42.059 -0.098 0.000 1.261 338 L HN 0.086 nan 8.230 nan 0.000 0.484 339 P HA 0.217 nan 4.420 nan 0.000 0.296 339 P C -1.404 175.692 177.300 -0.339 0.000 1.306 339 P CA -0.542 62.346 63.100 -0.353 0.000 0.818 339 P CB 1.241 32.462 31.700 -0.798 0.000 0.969 340 S N 2.449 118.105 115.700 -0.074 0.000 2.399 340 S HA 0.364 4.834 4.470 0.000 0.000 0.301 340 S C -0.694 174.085 174.600 0.297 0.000 1.093 340 S CA -0.647 57.578 58.200 0.042 0.000 1.077 340 S CB -0.369 62.864 63.200 0.056 0.000 0.980 340 S HN 0.380 nan 8.310 nan 0.000 0.494 341 Y N 1.327 121.622 120.300 -0.007 0.000 2.328 341 Y HA 0.452 5.003 4.550 0.003 0.000 0.333 341 Y C 0.860 176.757 175.900 -0.006 0.000 0.958 341 Y CA -1.389 56.707 58.100 -0.006 0.000 1.167 341 Y CB 1.336 39.793 38.460 -0.005 0.000 1.151 341 Y HN 0.715 nan 8.280 nan 0.000 0.470 342 L N 4.230 125.529 121.223 0.127 0.000 2.827 342 L HA -0.018 4.322 4.340 0.000 0.000 0.293 342 L C 0.691 177.595 176.870 0.056 0.000 1.156 342 L CA 0.626 55.504 54.840 0.064 0.000 1.145 342 L CB -1.771 40.303 42.059 0.026 0.000 1.474 342 L HN 1.019 nan 8.230 nan 0.000 0.442 343 N N 1.509 120.247 118.700 0.064 0.000 2.926 343 N HA -0.181 4.559 4.740 0.000 0.000 0.249 343 N C 1.176 176.729 175.510 0.072 0.000 1.100 343 N CA 1.465 54.545 53.050 0.051 0.000 0.777 343 N CB -1.316 37.189 38.487 0.031 0.000 1.112 343 N HN 2.016 nan 8.380 nan 0.000 0.552 344 G N -0.804 108.070 108.800 0.124 0.000 2.228 344 G HA2 -0.397 3.563 3.960 0.000 0.000 0.270 344 G HA3 -0.397 3.563 3.960 0.000 0.000 0.270 344 G C 0.258 175.267 174.900 0.183 0.000 0.976 344 G CA 0.530 45.733 45.100 0.171 0.000 0.636 344 G HN 0.545 nan 8.290 nan 0.000 0.542 345 V N 2.065 122.033 119.914 0.089 0.000 2.442 345 V HA 0.127 4.247 4.120 0.000 0.000 0.272 345 V C 1.174 177.223 176.094 -0.075 0.000 0.989 345 V CA 1.148 63.455 62.300 0.011 0.000 1.123 345 V CB 0.555 32.361 31.823 -0.028 0.000 1.008 345 V HN 0.537 nan 8.190 nan 0.000 0.469 346 M N 9.888 129.484 119.600 -0.007 0.000 2.194 346 M HA 0.294 4.774 4.480 0.000 0.000 0.347 346 M C -1.840 174.343 176.300 -0.196 0.000 1.439 346 M CA -1.487 53.755 55.300 -0.096 0.000 1.131 346 M CB 0.882 33.577 32.600 0.159 0.000 1.733 346 M HN 0.381 nan 8.290 nan 0.000 0.467 347 P HA 0.076 nan 4.420 nan 0.000 0.264 347 P C -2.263 174.972 177.300 -0.108 0.000 1.193 347 P CA -0.777 62.182 63.100 -0.235 0.000 0.763 347 P CB -0.196 31.324 31.700 -0.300 0.000 0.810 348 P HA -0.111 nan 4.420 nan 0.000 0.223 348 P C 0.571 177.864 177.300 -0.012 0.000 1.144 348 P CA 1.381 64.464 63.100 -0.029 0.000 0.783 348 P CB 0.334 32.020 31.700 -0.024 0.000 0.771 349 T N -3.062 111.482 114.554 -0.018 0.000 2.693 349 T HA 0.388 4.739 4.350 0.000 0.000 0.304 349 T C -2.270 172.439 174.700 0.016 0.000 1.471 349 T CA -0.709 61.399 62.100 0.014 0.000 0.993 349 T CB 1.873 70.754 68.868 0.021 0.000 1.554 349 T HN 0.022 nan 8.240 nan 0.000 0.496 350 Q N 0.770 120.609 119.800 0.065 0.000 2.340 350 Q HA 0.615 4.955 4.340 0.000 0.000 0.276 350 Q C -1.483 174.580 176.000 0.105 0.000 1.048 350 Q CA -0.726 55.109 55.803 0.053 0.000 0.832 350 Q CB 2.310 31.100 28.738 0.087 0.000 1.373 350 Q HN 0.809 nan 8.270 nan 0.000 0.409 351 S N 1.825 117.516 115.700 -0.016 0.000 2.651 351 S HA 0.660 5.130 4.470 0.000 0.000 0.291 351 S C -0.799 173.703 174.600 -0.163 0.000 1.141 351 S CA -0.321 57.905 58.200 0.043 0.000 1.027 351 S CB 0.571 63.777 63.200 0.011 0.000 1.043 351 S HN 0.567 nan 8.310 nan 0.000 0.530 352 F N 1.387 121.335 119.950 -0.004 0.000 2.815 352 F HA 0.472 4.998 4.527 -0.002 0.000 0.323 352 F C 0.760 176.615 175.800 0.091 0.000 1.151 352 F CA -0.477 57.538 58.000 0.025 0.000 1.191 352 F CB 0.132 39.108 39.000 -0.041 0.000 1.069 352 F HN 0.648 nan 8.300 nan 0.000 0.514 353 A N 1.768 124.670 122.820 0.137 0.000 2.388 353 A HA 0.587 4.907 4.320 0.000 0.000 0.257 353 A C -1.608 176.012 177.584 0.060 0.000 1.095 353 A CA -0.788 51.313 52.037 0.106 0.000 0.791 353 A CB -0.233 18.809 19.000 0.071 0.000 1.029 353 A HN 0.146 nan 8.150 nan 0.000 0.489 354 P HA 0.149 nan 4.420 nan 0.000 0.221 354 P C -0.878 176.478 177.300 0.093 0.000 1.854 354 P CA -0.237 62.906 63.100 0.073 0.000 0.985 354 P CB 0.119 31.845 31.700 0.045 0.000 1.711 355 D N 2.904 123.398 120.400 0.156 0.000 2.346 355 D HA 0.023 4.663 4.640 0.000 0.000 0.260 355 D C -1.001 175.356 176.300 0.096 0.000 1.252 355 D CA -1.776 52.324 54.000 0.167 0.000 0.895 355 D CB 1.367 42.373 40.800 0.344 0.000 1.097 355 D HN 0.128 nan 8.370 nan 0.000 0.489 356 P HA -0.190 nan 4.420 nan 0.000 0.219 356 P C 0.679 177.926 177.300 -0.087 0.000 1.144 356 P CA 1.149 64.240 63.100 -0.015 0.000 0.806 356 P CB 0.345 32.033 31.700 -0.019 0.000 0.771 357 K N -1.459 118.829 120.400 -0.187 0.000 2.296 357 K HA -0.051 4.269 4.320 0.000 0.000 0.200 357 K C 1.219 177.400 176.600 -0.698 0.000 1.048 357 K CA 1.108 57.103 56.287 -0.486 0.000 0.966 357 K CB -0.186 31.902 32.500 -0.688 0.000 0.754 357 K HN 0.320 nan 8.250 nan 0.000 0.466 358 Y N -0.683 119.630 120.300 0.022 0.000 2.527 358 Y HA 0.200 4.749 4.550 -0.001 0.000 0.247 358 Y C -0.120 175.800 175.900 0.034 0.000 1.138 358 Y CA -0.634 57.469 58.100 0.005 0.000 1.228 358 Y CB 1.307 39.763 38.460 -0.008 0.000 1.252 358 Y HN -0.302 nan 8.280 nan 0.000 0.531 359 V N 0.595 120.580 119.914 0.118 0.000 2.284 359 V HA 0.224 4.344 4.120 0.000 0.000 0.274 359 V C 0.556 176.675 176.094 0.042 0.000 1.023 359 V CA -0.810 61.545 62.300 0.092 0.000 0.808 359 V CB 0.988 32.868 31.823 0.095 0.000 1.035 359 V HN 0.260 nan 8.190 nan 0.000 0.445 360 S N 0.000 115.722 115.700 0.037 0.000 2.498 360 S HA 0.000 4.470 4.470 0.000 0.000 0.327 360 S CA 0.000 58.211 58.200 0.018 0.000 1.107 360 S CB 0.000 63.212 63.200 0.020 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517