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 1k4u_7_P DATA FIRST_RESID 359 DATA SEQUENCE SKPQPAVPPR PSADLILNRC SESTKRKLAS AV 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 359 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 359 S C 0.000 174.600 174.600 -0.000 0.000 1.055 359 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 359 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 360 K N 1.001 121.401 120.400 -0.000 0.000 2.589 360 K HA 0.230 4.550 4.320 -0.000 0.000 0.265 360 K C -2.627 173.973 176.600 -0.000 0.000 0.935 360 K CA -0.010 56.277 56.287 -0.000 0.000 0.850 360 K CB 1.391 33.891 32.500 -0.000 0.000 1.372 360 K HN 0.153 8.403 8.250 -0.000 0.000 0.420 361 P HA 0.071 4.491 4.420 -0.000 0.000 0.266 361 P C -0.787 176.513 177.300 -0.000 0.000 1.586 361 P CA -0.600 62.500 63.100 -0.000 0.000 1.088 361 P CB -0.300 31.400 31.700 -0.000 0.000 1.584 362 Q N 5.384 125.184 119.800 -0.000 0.000 2.450 362 Q HA -0.126 4.214 4.340 -0.000 0.000 0.294 362 Q C -1.288 174.712 176.000 -0.000 0.000 1.129 362 Q CA -0.969 54.834 55.803 -0.000 0.000 0.970 362 Q CB -1.305 27.433 28.738 -0.000 0.000 1.294 362 Q HN -0.217 8.053 8.270 -0.000 0.000 0.453 363 P HA 0.016 4.436 4.420 -0.000 0.000 0.272 363 P C -0.800 176.500 177.300 -0.000 0.000 1.223 363 P CA -0.275 62.825 63.100 -0.000 0.000 0.784 363 P CB 0.411 32.111 31.700 -0.000 0.000 0.923 364 A N 2.512 125.332 122.820 -0.000 0.000 2.475 364 A HA -0.101 4.219 4.320 -0.000 0.000 0.293 364 A C -0.146 177.438 177.584 -0.000 0.000 1.252 364 A CA -0.074 51.963 52.037 -0.000 0.000 0.920 364 A CB -0.438 18.562 19.000 -0.000 0.000 1.125 364 A HN 0.046 8.196 8.150 -0.000 0.000 0.528 365 V N 5.151 125.065 119.914 -0.000 0.000 2.752 365 V HA -0.210 3.910 4.120 -0.000 0.000 0.306 365 V C -1.178 174.916 176.094 -0.000 0.000 1.099 365 V CA -0.928 61.372 62.300 -0.000 0.000 1.240 365 V CB -0.242 31.581 31.823 -0.000 0.000 0.887 365 V HN -0.121 8.069 8.190 -0.000 0.000 0.499 366 P HA 0.316 4.736 4.420 -0.000 0.000 0.281 366 P C -1.988 175.312 177.300 -0.000 0.000 1.281 366 P CA -2.085 61.015 63.100 -0.000 0.000 0.811 366 P CB -0.201 31.499 31.700 -0.000 0.000 1.154 367 P HA 0.026 4.446 4.420 -0.000 0.000 0.267 367 P C -0.841 176.459 177.300 -0.000 0.000 1.328 367 P CA -0.151 62.949 63.100 -0.000 0.000 0.990 367 P CB -0.529 31.171 31.700 -0.000 0.000 1.168 368 R N 6.122 126.622 120.500 -0.000 0.000 2.715 368 R HA -0.125 4.215 4.340 -0.000 0.000 0.266 368 R C -1.291 175.009 176.300 -0.000 0.000 0.981 368 R CA -1.103 54.998 56.100 -0.000 0.000 1.105 368 R CB -2.492 27.808 30.300 -0.000 0.000 0.953 368 R HN -0.390 7.880 8.270 -0.000 0.000 0.432 369 P HA -0.115 4.305 4.420 -0.000 0.000 0.273 369 P C -0.618 176.682 177.300 -0.000 0.000 1.248 369 P CA 0.247 63.347 63.100 -0.000 0.000 0.817 369 P CB 0.587 32.287 31.700 -0.000 0.000 0.995 370 S N -0.810 114.890 115.700 -0.000 0.000 2.679 370 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 370 S C 0.756 175.356 174.600 -0.000 0.000 0.951 370 S CA 0.196 58.396 58.200 -0.000 0.000 0.973 370 S CB -0.163 63.037 63.200 -0.000 0.000 0.778 370 S HN 0.070 8.380 8.310 -0.000 0.000 0.477 371 A N 0.845 123.665 122.820 -0.000 0.000 1.467 371 A HA -0.495 3.825 4.320 -0.000 0.000 0.224 371 A C 1.267 178.851 177.584 -0.000 0.000 0.419 371 A CA 2.705 54.742 52.037 -0.000 0.000 1.100 371 A CB -2.101 16.899 19.000 -0.000 0.000 1.463 371 A HN 0.209 8.247 8.150 -0.000 0.112 0.719 372 D N -0.038 120.362 120.400 -0.000 0.000 2.103 372 D HA -0.355 4.285 4.640 -0.000 0.000 0.190 372 D C 2.055 178.355 176.300 -0.000 0.000 0.997 372 D CA 4.358 58.358 54.000 -0.000 0.000 0.833 372 D CB -0.330 40.470 40.800 -0.000 0.000 0.961 372 D HN 0.130 8.417 8.370 -0.000 0.082 0.447 373 L N -2.910 118.313 121.223 -0.000 0.000 2.187 373 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 373 L C 1.870 178.740 176.870 -0.000 0.000 1.100 373 L CA 2.723 57.563 54.840 -0.000 0.000 0.765 373 L CB -0.962 41.097 42.059 -0.000 0.000 0.904 373 L HN -0.247 7.983 8.230 -0.000 0.000 0.437 374 I N -1.480 119.090 120.570 -0.000 0.000 2.202 374 I HA -0.495 3.675 4.170 -0.000 0.000 0.242 374 I C 2.301 178.418 176.117 -0.000 0.000 1.091 374 I CA 3.325 64.625 61.300 -0.000 0.000 1.368 374 I CB -0.405 37.595 38.000 -0.000 0.000 1.058 374 I HN -0.473 7.595 8.210 -0.000 0.142 0.410 375 L N -1.798 119.425 121.223 -0.000 0.000 2.261 375 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 375 L C 1.823 178.694 176.870 -0.000 0.000 1.114 375 L CA 2.910 57.750 54.840 -0.000 0.000 0.777 375 L CB -0.669 41.390 42.059 -0.000 0.000 0.910 375 L HN 0.584 8.612 8.230 -0.000 0.203 0.440 376 N N -2.742 115.958 118.700 -0.000 0.000 2.405 376 N HA -0.005 4.735 4.740 -0.000 0.000 0.175 376 N C 0.170 175.680 175.510 -0.000 0.000 1.051 376 N CA 1.477 54.527 53.050 -0.000 0.000 0.899 376 N CB 1.047 39.534 38.487 -0.000 0.000 1.000 376 N HN 0.163 8.431 8.380 -0.000 0.112 0.451 377 R N -1.385 119.115 120.500 -0.000 0.000 2.727 377 R HA 0.214 4.554 4.340 -0.000 0.000 0.410 377 R C -1.426 174.874 176.300 -0.000 0.000 1.101 377 R CA -0.304 55.796 56.100 -0.000 0.000 1.045 377 R CB 0.400 30.700 30.300 -0.000 0.000 1.380 377 R HN -0.237 7.804 8.270 -0.000 0.229 0.587 378 C N -2.076 117.224 119.300 -0.000 0.000 3.316 378 C HA 0.167 4.627 4.460 -0.000 0.000 0.360 378 C C -1.188 173.802 174.990 -0.000 0.000 1.560 378 C CA -1.174 57.844 59.018 -0.000 0.000 1.229 378 C CB 2.841 30.581 27.740 -0.000 0.000 1.823 378 C HN -0.165 8.065 8.230 -0.000 0.000 0.440 379 S N 1.169 116.869 115.700 -0.000 0.000 2.669 379 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 379 S C 0.846 175.446 174.600 -0.000 0.000 1.225 379 S CA -0.337 57.863 58.200 -0.000 0.000 0.991 379 S CB 1.136 64.336 63.200 -0.000 0.000 0.987 379 S HN 0.028 8.338 8.310 -0.000 0.000 0.552 380 E N 2.016 122.216 120.200 -0.000 0.000 2.153 380 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 380 E C 2.132 178.732 176.600 -0.000 0.000 0.988 380 E CA 3.044 59.444 56.400 -0.000 0.000 0.811 380 E CB -0.236 29.464 29.700 -0.000 0.000 0.746 380 E HN 0.652 9.012 8.360 -0.000 0.000 0.466 381 S N -0.852 114.848 115.700 -0.000 0.000 2.354 381 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 381 S C 1.729 176.329 174.600 -0.000 0.000 1.035 381 S CA 3.426 61.626 58.200 -0.000 0.000 1.037 381 S CB -0.287 62.913 63.200 -0.000 0.000 0.956 381 S HN -0.053 8.235 8.310 -0.000 0.022 0.428 382 T N 2.006 116.560 114.554 -0.000 0.000 2.833 382 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 382 T C 1.901 176.601 174.700 -0.000 0.000 1.054 382 T CA 2.933 65.033 62.100 -0.000 0.000 1.135 382 T CB -0.536 68.332 68.868 -0.000 0.000 0.869 382 T HN -0.138 8.102 8.240 -0.000 0.000 0.466 383 K N 1.420 121.820 120.400 -0.000 0.000 2.026 383 K HA -0.391 3.929 4.320 -0.000 0.000 0.208 383 K C 2.631 179.231 176.600 -0.000 0.000 1.048 383 K CA 3.501 59.788 56.287 -0.000 0.000 0.929 383 K CB -0.238 32.262 32.500 -0.000 0.000 0.713 383 K HN -0.299 7.844 8.250 -0.000 0.106 0.439 384 R N -1.935 118.565 120.500 -0.000 0.000 2.133 384 R HA -0.318 4.022 4.340 -0.000 0.000 0.247 384 R C 2.493 178.793 176.300 -0.000 0.000 1.151 384 R CA 3.224 59.324 56.100 -0.000 0.000 0.971 384 R CB -0.379 29.921 30.300 -0.000 0.000 0.866 384 R HN -0.028 8.242 8.270 -0.000 0.000 0.447 385 K N -2.504 117.896 120.400 -0.000 0.000 2.209 385 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 385 K C 0.862 177.462 176.600 -0.000 0.000 1.048 385 K CA 2.444 58.731 56.287 -0.000 0.000 0.940 385 K CB -0.112 32.388 32.500 -0.000 0.000 0.729 385 K HN -0.522 7.609 8.250 -0.000 0.119 0.451 386 L N -7.528 113.695 121.223 -0.000 0.000 3.209 386 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 386 L C -0.057 176.813 176.870 -0.000 0.000 1.301 386 L CA -1.970 52.870 54.840 -0.000 0.000 1.004 386 L CB -0.933 41.126 42.059 -0.000 0.000 1.402 386 L HN -0.154 7.903 8.230 -0.000 0.173 0.577 387 A N 2.726 125.546 122.820 -0.000 0.000 1.972 387 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 387 A C 0.904 178.488 177.584 -0.000 0.000 1.169 387 A CA 2.818 54.855 52.037 -0.000 0.000 0.635 387 A CB -0.237 18.763 19.000 -0.000 0.000 0.810 387 A HN -0.506 7.580 8.150 -0.000 0.063 0.446 388 S N -2.143 113.557 115.700 -0.000 0.000 2.622 388 S HA 0.063 4.533 4.470 -0.000 0.000 0.236 388 S C -0.645 173.955 174.600 -0.000 0.000 0.956 388 S CA -0.378 57.822 58.200 -0.000 0.000 0.971 388 S CB -0.113 63.087 63.200 -0.000 0.000 0.782 388 S HN -0.511 7.774 8.310 -0.000 0.025 0.468 389 A N 1.593 124.413 122.820 -0.000 0.000 1.888 389 A HA -0.401 3.919 4.320 -0.000 0.000 0.344 389 A C -1.386 176.198 177.584 -0.000 0.000 1.767 389 A CA 2.445 54.482 52.037 -0.000 0.000 1.063 389 A CB -1.426 17.574 19.000 -0.000 0.000 1.470 389 A HN -0.213 7.747 8.150 -0.000 0.191 0.706 390 V N 0.000 119.914 119.914 -0.000 0.000 0.000 390 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 390 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 390 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 390 V HN 0.000 8.170 8.190 -0.000 0.020 0.000