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 3le4_1_A DATA FIRST_RESID 298 DATA SEQUENCE PPTEPLPDGW IMTFHNSGVP VYLHRESRVV TWSRPYFLGT GSIRKHDPPL DATA SEQUENCE SSIPC 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 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P C 0.000 177.299 177.300 -0.001 0.000 1.155 298 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 298 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 299 P HA 0.401 nan 4.420 nan 0.000 0.268 299 P C -0.540 176.757 177.300 -0.005 0.000 1.205 299 P CA -0.179 62.920 63.100 -0.001 0.000 0.771 299 P CB 0.176 31.873 31.700 -0.005 0.000 0.858 300 T N -1.257 113.300 114.554 0.005 0.000 2.845 300 T HA 0.339 4.692 4.350 0.005 0.000 0.288 300 T C -0.054 174.648 174.700 0.002 0.000 0.980 300 T CA -0.930 61.172 62.100 0.003 0.000 1.071 300 T CB 1.356 70.239 68.868 0.024 0.000 0.941 300 T HN 0.514 nan 8.240 nan 0.000 0.487 301 E N 2.789 122.983 120.200 -0.010 0.000 2.349 301 E HA 0.364 4.717 4.350 0.005 0.000 0.265 301 E C -2.301 174.312 176.600 0.021 0.000 1.064 301 E CA -2.087 54.315 56.400 0.003 0.000 0.886 301 E CB 0.309 30.003 29.700 -0.011 0.000 1.036 301 E HN 0.396 nan 8.360 nan 0.000 0.413 302 P HA 0.029 nan 4.420 nan 0.000 0.270 302 P C -0.715 176.615 177.300 0.050 0.000 1.223 302 P CA 0.025 63.153 63.100 0.045 0.000 0.785 302 P CB 0.406 32.132 31.700 0.044 0.000 0.923 303 L N 3.043 124.304 121.223 0.063 0.000 2.452 303 L HA 0.233 4.575 4.340 0.005 0.000 0.267 303 L C -1.713 175.209 176.870 0.086 0.000 1.188 303 L CA -1.701 53.174 54.840 0.059 0.000 0.821 303 L CB -0.416 41.729 42.059 0.142 0.000 1.102 303 L HN 0.304 nan 8.230 nan 0.000 0.470 304 P HA 0.073 nan 4.420 nan 0.000 0.272 304 P C -1.194 176.294 177.300 0.313 0.000 1.240 304 P CA -0.546 62.646 63.100 0.153 0.000 0.791 304 P CB 0.317 32.109 31.700 0.153 0.000 0.978 305 D N 0.099 120.619 120.400 0.199 0.000 2.533 305 D HA 0.285 4.928 4.640 0.005 0.000 0.236 305 D C 1.565 178.029 176.300 0.273 0.000 1.137 305 D CA 2.027 56.132 54.000 0.173 0.000 0.867 305 D CB -0.376 40.464 40.800 0.068 0.000 1.170 305 D HN 0.697 nan 8.370 nan 0.000 0.474 306 G N 0.876 109.745 108.800 0.115 0.000 2.175 306 G HA2 -0.260 3.703 3.960 0.005 0.000 0.244 306 G HA3 -0.260 3.703 3.960 0.005 0.000 0.244 306 G C -0.220 174.530 174.900 -0.249 0.000 0.982 306 G CA -0.308 44.711 45.100 -0.135 0.000 0.641 306 G HN 0.424 nan 8.290 nan 0.000 0.527 307 W N -0.275 121.053 121.300 0.046 0.000 2.516 307 W HA 0.829 5.492 4.660 0.005 0.000 0.343 307 W C 0.315 176.873 176.519 0.065 0.000 1.094 307 W CA -0.960 56.438 57.345 0.089 0.000 1.250 307 W CB 1.198 30.753 29.460 0.159 0.000 1.308 307 W HN 0.180 nan 8.180 nan 0.000 0.588 308 I N 3.161 123.932 120.570 0.335 0.000 2.722 308 I HA 0.366 4.539 4.170 0.005 0.000 0.295 308 I C -1.032 175.215 176.117 0.216 0.000 1.161 308 I CA -1.271 60.156 61.300 0.213 0.000 1.032 308 I CB 1.727 39.781 38.000 0.090 0.000 1.244 308 I HN 0.439 nan 8.210 nan 0.000 0.421 309 M N 7.136 126.830 119.600 0.158 0.000 2.144 309 M HA 0.382 4.865 4.480 0.005 0.000 0.356 309 M C -0.907 175.351 176.300 -0.070 0.000 1.217 309 M CA 0.360 55.646 55.300 -0.023 0.000 1.087 309 M CB 0.900 33.531 32.600 0.050 0.000 1.609 309 M HN 0.722 nan 8.290 nan 0.000 0.467 310 T N 3.707 118.165 114.554 -0.159 0.000 2.864 310 T HA 0.485 4.838 4.350 0.005 0.000 0.299 310 T C -1.533 173.130 174.700 -0.061 0.000 1.166 310 T CA -0.566 61.499 62.100 -0.057 0.000 1.007 310 T CB 1.037 69.891 68.868 -0.023 0.000 1.219 310 T HN 0.509 nan 8.240 nan 0.000 0.506 311 F N 3.538 123.418 119.950 -0.117 0.000 2.412 311 F HA 0.462 4.992 4.527 0.005 0.000 0.348 311 F C 0.165 175.916 175.800 -0.082 0.000 1.102 311 F CA -0.387 57.549 58.000 -0.106 0.000 1.196 311 F CB 0.526 39.480 39.000 -0.077 0.000 1.144 311 F HN 0.562 nan 8.300 nan 0.000 0.541 312 H N 5.308 123.767 119.070 -1.020 0.000 2.492 312 H HA 0.248 4.807 4.556 0.005 0.000 0.345 312 H C 0.303 174.933 175.328 -1.163 0.000 1.136 312 H CA -0.698 54.852 56.048 -0.830 0.000 1.202 312 H CB 1.352 30.731 29.762 -0.638 0.000 1.524 312 H HN 0.660 nan 8.280 nan 0.000 0.506 313 N N 1.485 119.495 118.700 -1.150 0.000 2.272 313 N HA -0.188 4.555 4.740 0.005 0.000 0.185 313 N C 1.841 177.160 175.510 -0.318 0.000 1.014 313 N CA 1.482 54.185 53.050 -0.579 0.000 0.870 313 N CB -0.105 38.175 38.487 -0.344 0.000 0.975 313 N HN 0.628 nan 8.380 nan 0.000 0.433 314 S N -1.073 114.522 115.700 -0.176 0.000 2.469 314 S HA 0.029 4.502 4.470 0.005 0.000 0.238 314 S C 1.531 176.155 174.600 0.041 0.000 0.998 314 S CA 1.081 59.349 58.200 0.114 0.000 0.957 314 S CB -0.236 63.224 63.200 0.432 0.000 0.764 314 S HN 0.462 nan 8.310 nan 0.000 0.514 315 G N -0.529 108.188 108.800 -0.138 0.000 2.159 315 G HA2 -0.180 3.783 3.960 0.005 0.000 0.227 315 G HA3 -0.180 3.783 3.960 0.005 0.000 0.227 315 G C -0.067 174.829 174.900 -0.006 0.000 0.986 315 G CA -0.075 45.026 45.100 0.000 0.000 0.651 315 G HN 0.668 nan 8.290 nan 0.000 0.523 316 V N 1.904 121.750 119.914 -0.113 0.000 2.581 316 V HA 0.651 4.774 4.120 0.005 0.000 0.303 316 V C -1.900 174.017 176.094 -0.295 0.000 1.041 316 V CA -1.737 60.498 62.300 -0.108 0.000 0.907 316 V CB 2.127 33.944 31.823 -0.010 0.000 0.994 316 V HN 0.117 nan 8.190 nan 0.000 0.442 317 P HA 0.386 nan 4.420 nan 0.000 0.277 317 P C -0.962 175.921 177.300 -0.695 0.000 1.240 317 P CA -0.068 62.803 63.100 -0.382 0.000 0.798 317 P CB 1.010 32.537 31.700 -0.289 0.000 0.979 318 V N -0.458 118.968 119.914 -0.813 0.000 3.126 318 V HA 0.640 4.763 4.120 0.005 0.000 0.314 318 V C -1.510 174.080 176.094 -0.840 0.000 1.138 318 V CA -1.038 60.715 62.300 -0.911 0.000 1.034 318 V CB 1.747 33.012 31.823 -0.929 0.000 1.075 318 V HN 0.317 nan 8.190 nan 0.000 0.442 319 Y N 1.997 122.271 120.300 -0.043 0.000 2.331 319 Y HA 0.777 5.330 4.550 0.005 0.000 0.334 319 Y C -0.416 175.703 175.900 0.366 0.000 0.960 319 Y CA -0.680 57.525 58.100 0.175 0.000 1.130 319 Y CB 1.913 40.458 38.460 0.142 0.000 1.164 319 Y HN 0.737 nan 8.280 nan 0.000 0.458 320 L N 4.127 125.593 121.223 0.406 0.000 2.322 320 L HA 0.449 4.792 4.340 0.005 0.000 0.281 320 L C -0.776 176.093 176.870 -0.001 0.000 1.014 320 L CA -0.498 54.462 54.840 0.200 0.000 0.815 320 L CB 0.989 43.080 42.059 0.054 0.000 1.247 320 L HN 0.681 nan 8.230 nan 0.000 0.421 321 H N 4.964 123.684 119.070 -0.583 0.000 2.761 321 H HA 0.291 4.850 4.556 0.004 0.000 0.284 321 H C 0.524 175.585 175.328 -0.445 0.000 1.105 321 H CA -0.080 55.377 56.048 -0.985 0.000 1.352 321 H CB 0.913 29.708 29.762 -1.612 0.000 1.423 321 H HN 0.799 nan 8.280 nan 0.000 0.464 322 R N 2.749 122.878 120.500 -0.619 0.000 2.083 322 R HA -0.145 4.198 4.340 0.005 0.000 0.237 322 R C 1.796 177.926 176.300 -0.284 0.000 1.137 322 R CA 1.690 57.585 56.100 -0.341 0.000 0.951 322 R CB 0.155 30.295 30.300 -0.267 0.000 0.851 322 R HN 0.694 nan 8.270 nan 0.000 0.434 323 E N 0.318 120.279 120.200 -0.399 0.000 2.106 323 E HA -0.117 4.236 4.350 0.005 0.000 0.192 323 E C 1.893 178.477 176.600 -0.027 0.000 0.984 323 E CA 1.537 57.840 56.400 -0.161 0.000 0.806 323 E CB 0.086 29.718 29.700 -0.115 0.000 0.750 323 E HN 0.369 nan 8.360 nan 0.000 0.458 324 S N -0.277 115.481 115.700 0.096 0.000 2.548 324 S HA 0.071 4.544 4.470 0.005 0.000 0.215 324 S C 0.723 175.333 174.600 0.017 0.000 0.976 324 S CA -0.318 57.927 58.200 0.074 0.000 0.908 324 S CB 0.340 63.578 63.200 0.062 0.000 0.781 324 S HN 0.059 nan 8.310 nan 0.000 0.519 325 R N 0.183 120.674 120.500 -0.016 0.000 3.422 325 R HA -0.092 4.251 4.340 0.005 0.000 0.267 325 R C -0.976 175.329 176.300 0.009 0.000 1.074 325 R CA 0.424 56.514 56.100 -0.017 0.000 0.718 325 R CB -2.863 27.435 30.300 -0.004 0.000 1.157 325 R HN 0.463 nan 8.270 nan 0.000 0.440 326 V N 0.696 120.606 119.914 -0.006 0.000 2.472 326 V HA 0.526 4.648 4.120 0.005 0.000 0.290 326 V C 0.681 176.850 176.094 0.125 0.000 1.037 326 V CA -0.678 61.651 62.300 0.048 0.000 0.908 326 V CB 2.395 34.233 31.823 0.026 0.000 0.985 326 V HN 0.013 nan 8.190 nan 0.000 0.454 327 V N 3.396 123.438 119.914 0.213 0.000 2.680 327 V HA 0.681 4.804 4.120 0.005 0.000 0.309 327 V C -0.033 176.294 176.094 0.389 0.000 1.052 327 V CA -0.350 62.128 62.300 0.297 0.000 0.908 327 V CB 2.171 34.127 31.823 0.222 0.000 1.001 327 V HN 0.934 nan 8.190 nan 0.000 0.431 328 T N 2.122 116.949 114.554 0.456 0.000 2.906 328 T HA 0.463 4.816 4.350 0.005 0.000 0.295 328 T C -0.772 174.208 174.700 0.468 0.000 1.061 328 T CA -0.253 62.106 62.100 0.432 0.000 1.000 328 T CB 1.237 70.271 68.868 0.276 0.000 1.103 328 T HN 0.604 nan 8.240 nan 0.000 0.486 329 W N 2.107 123.506 121.300 0.165 0.000 3.278 329 W HA 0.463 5.126 4.660 0.005 0.000 0.308 329 W C 0.707 177.366 176.519 0.234 0.000 1.253 329 W CA -0.402 57.045 57.345 0.170 0.000 1.759 329 W CB 0.215 29.703 29.460 0.047 0.000 1.093 329 W HN 0.393 nan 8.180 nan 0.000 0.648 330 S N 0.222 116.113 115.700 0.318 0.000 2.500 330 S HA 0.387 4.860 4.470 0.005 0.000 0.301 330 S C -0.238 174.202 174.600 -0.267 0.000 1.092 330 S CA -0.934 57.329 58.200 0.104 0.000 1.030 330 S CB 1.943 65.188 63.200 0.075 0.000 1.031 330 S HN 0.020 nan 8.310 nan 0.000 0.483 331 R N 3.737 123.902 120.500 -0.559 0.000 2.480 331 R HA 0.094 4.437 4.340 0.005 0.000 0.303 331 R C -2.311 173.663 176.300 -0.543 0.000 0.985 331 R CA -0.852 54.593 56.100 -1.092 0.000 1.051 331 R CB 0.144 30.065 30.300 -0.633 0.000 0.935 331 R HN 0.318 nan 8.270 nan 0.000 0.410 332 P HA 0.112 nan 4.420 nan 0.000 0.276 332 P C -1.662 175.458 177.300 -0.300 0.000 1.244 332 P CA -0.109 62.651 63.100 -0.567 0.000 0.801 332 P CB 0.673 31.689 31.700 -1.140 0.000 1.006 333 Y N -1.605 118.516 120.300 -0.299 0.000 2.597 333 Y HA 0.624 5.176 4.550 0.004 0.000 0.340 333 Y C -1.321 174.553 175.900 -0.043 0.000 1.097 333 Y CA -1.756 56.257 58.100 -0.145 0.000 1.037 333 Y CB 0.747 39.148 38.460 -0.097 0.000 1.305 333 Y HN 0.161 nan 8.280 nan 0.000 0.463 334 F N 3.712 123.663 119.950 0.001 0.000 2.424 334 F HA 0.355 4.883 4.527 0.002 0.000 0.356 334 F C 0.436 176.244 175.800 0.013 0.000 1.110 334 F CA -1.001 56.976 58.000 -0.038 0.000 1.161 334 F CB 1.460 40.465 39.000 0.009 0.000 1.115 334 F HN 0.719 nan 8.300 nan 0.000 0.507 335 L N 6.390 127.230 121.223 -0.639 0.000 2.249 335 L HA 0.336 4.679 4.340 0.005 0.000 0.207 335 L C 1.435 177.846 176.870 -0.765 0.000 1.090 335 L CA 1.550 56.054 54.840 -0.560 0.000 0.802 335 L CB -0.971 40.767 42.059 -0.535 0.000 0.947 335 L HN 0.923 nan 8.230 nan 0.000 0.453 336 G N -0.266 107.659 108.800 -1.458 0.000 2.622 336 G HA2 -0.482 3.481 3.960 0.005 0.000 0.307 336 G HA3 -0.482 3.481 3.960 0.005 0.000 0.307 336 G C 0.826 175.480 174.900 -0.410 0.000 1.226 336 G CA 1.057 45.542 45.100 -1.026 0.000 0.997 336 G HN 0.671 nan 8.290 nan 0.000 0.551 337 T N 0.108 114.533 114.554 -0.215 0.000 3.144 337 T HA 0.518 4.871 4.350 0.005 0.000 0.249 337 T C 1.431 176.060 174.700 -0.117 0.000 1.089 337 T CA 1.122 63.149 62.100 -0.123 0.000 0.989 337 T CB 0.006 68.844 68.868 -0.051 0.000 0.992 337 T HN 1.770 nan 8.240 nan 0.000 0.540 338 G N 1.322 110.025 108.800 -0.163 0.000 2.690 338 G HA2 0.332 4.294 3.960 0.005 0.000 0.239 338 G HA3 0.332 4.294 3.960 0.005 0.000 0.239 338 G C -0.146 174.687 174.900 -0.110 0.000 1.233 338 G CA -0.478 44.549 45.100 -0.122 0.000 0.847 338 G HN 0.408 nan 8.290 nan 0.000 0.588 339 S N 0.361 116.047 115.700 -0.023 0.000 2.474 339 S HA 0.069 4.542 4.470 0.005 0.000 0.276 339 S C 1.546 176.191 174.600 0.076 0.000 1.227 339 S CA -0.757 57.452 58.200 0.015 0.000 1.050 339 S CB 0.562 63.790 63.200 0.046 0.000 0.939 339 S HN 0.558 nan 8.310 nan 0.000 0.490 340 I N 6.155 126.736 120.570 0.018 0.000 2.208 340 I HA -0.131 4.042 4.170 0.005 0.000 0.245 340 I C 2.299 178.547 176.117 0.218 0.000 1.097 340 I CA 1.695 63.035 61.300 0.067 0.000 1.363 340 I CB -0.209 37.789 38.000 -0.004 0.000 1.051 340 I HN 0.743 nan 8.210 nan 0.000 0.413 341 R N -0.051 120.521 120.500 0.119 0.000 2.093 341 R HA -0.019 4.324 4.340 0.005 0.000 0.224 341 R C 1.858 178.191 176.300 0.055 0.000 1.101 341 R CA 1.161 57.306 56.100 0.075 0.000 0.979 341 R CB -0.110 30.211 30.300 0.034 0.000 0.877 341 R HN 0.365 nan 8.270 nan 0.000 0.441 342 K N -0.028 120.421 120.400 0.081 0.000 2.360 342 K HA 0.047 4.370 4.320 0.005 0.000 0.196 342 K C 0.324 176.931 176.600 0.012 0.000 1.049 342 K CA -0.180 56.123 56.287 0.026 0.000 1.049 342 K CB 0.384 32.899 32.500 0.026 0.000 0.881 342 K HN 0.302 nan 8.250 nan 0.000 0.542 343 H N 0.973 120.041 119.070 -0.004 0.000 2.757 343 H HA 0.112 4.670 4.556 0.004 0.000 0.370 343 H C -0.781 174.538 175.328 -0.014 0.000 1.172 343 H CA 0.171 56.215 56.048 -0.006 0.000 1.426 343 H CB 0.482 30.249 29.762 0.009 0.000 1.438 343 H HN -0.152 nan 8.280 nan 0.000 0.612 344 D N 4.069 124.412 120.400 -0.094 0.000 2.280 344 D HA 0.205 4.848 4.640 0.005 0.000 0.243 344 D C -1.868 174.348 176.300 -0.139 0.000 1.129 344 D CA -1.184 52.716 54.000 -0.167 0.000 0.848 344 D CB 1.295 42.043 40.800 -0.087 0.000 1.107 344 D HN 0.481 nan 8.370 nan 0.000 0.471 345 P HA 0.210 nan 4.420 nan 0.000 0.272 345 P C -2.578 174.506 177.300 -0.360 0.000 1.230 345 P CA -1.217 61.681 63.100 -0.337 0.000 0.788 345 P CB -0.427 31.098 31.700 -0.291 0.000 0.949 346 P HA 0.078 nan 4.420 nan 0.000 0.266 346 P C 1.154 178.312 177.300 -0.238 0.000 1.195 346 P CA 0.166 63.067 63.100 -0.331 0.000 0.768 346 P CB 0.269 31.748 31.700 -0.367 0.000 0.838 347 L N 1.606 122.743 121.223 -0.143 0.000 2.191 347 L HA -0.172 4.171 4.340 0.005 0.000 0.212 347 L C 1.994 178.814 176.870 -0.084 0.000 1.103 347 L CA 1.894 56.675 54.840 -0.099 0.000 0.769 347 L CB -0.929 41.092 42.059 -0.064 0.000 0.908 347 L HN 0.438 nan 8.230 nan 0.000 0.438 348 S N -2.351 113.296 115.700 -0.087 0.000 2.603 348 S HA -0.021 4.451 4.470 0.005 0.000 0.229 348 S C 1.639 176.194 174.600 -0.075 0.000 0.972 348 S CA 0.606 58.771 58.200 -0.059 0.000 0.935 348 S CB 0.083 63.257 63.200 -0.044 0.000 0.769 348 S HN 0.260 nan 8.310 nan 0.000 0.536 349 S N 0.603 116.234 115.700 -0.116 0.000 2.539 349 S HA 0.429 4.902 4.470 0.005 0.000 0.221 349 S C 0.340 174.920 174.600 -0.034 0.000 0.987 349 S CA -0.496 57.651 58.200 -0.088 0.000 0.929 349 S CB -0.006 63.131 63.200 -0.106 0.000 0.832 349 S HN 0.480 nan 8.310 nan 0.000 0.492 350 I N 3.716 124.259 120.570 -0.046 0.000 2.371 350 I HA 0.261 4.434 4.170 0.005 0.000 0.290 350 I C -2.161 173.960 176.117 0.007 0.000 1.028 350 I CA -1.936 59.352 61.300 -0.019 0.000 1.345 350 I CB 0.555 38.532 38.000 -0.039 0.000 1.407 350 I HN 0.011 nan 8.210 nan 0.000 0.501 351 P HA 0.234 nan 4.420 nan 0.000 0.277 351 P C -0.164 177.154 177.300 0.030 0.000 1.271 351 P CA -0.564 62.561 63.100 0.042 0.000 0.795 351 P CB 0.318 32.048 31.700 0.050 0.000 1.101 352 C N 0.000 119.323 119.300 0.038 0.000 2.653 352 C HA 0.000 4.463 4.460 0.005 0.000 0.325 352 C CA 0.000 59.034 59.018 0.027 0.000 1.963 352 C CB 0.000 27.753 27.740 0.022 0.000 2.134 352 C HN 0.000 nan 8.230 nan 0.000 0.568