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 1igq_1_A DATA FIRST_RESID 305 DATA SEQUENCE KKAIVQVEHD ERPARLILNR RPPAEGYAWL KYEDDGQEFE ANLADVKLVA DATA SEQUENCE LIEG 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.601 176.600 0.002 0.000 0.988 305 K CA 0.000 56.288 56.287 0.002 0.000 0.838 305 K CB 0.000 32.502 32.500 0.003 0.000 1.064 306 K N 0.702 121.103 120.400 0.003 0.000 2.326 306 K HA 0.853 5.173 4.320 -0.000 0.000 0.275 306 K C 0.769 177.371 176.600 0.004 0.000 1.018 306 K CA 0.130 56.419 56.287 0.003 0.000 0.962 306 K CB 0.824 33.326 32.500 0.002 0.000 0.953 306 K HN 2.133 nan 8.250 nan 0.000 0.475 307 A N 1.398 124.220 122.820 0.004 0.000 2.425 307 A HA 0.616 4.936 4.320 -0.000 0.000 0.242 307 A C -0.025 177.562 177.584 0.005 0.000 1.077 307 A CA -0.194 51.846 52.037 0.004 0.000 0.781 307 A CB -0.081 18.921 19.000 0.003 0.000 1.020 307 A HN 0.773 nan 8.150 nan 0.000 0.494 308 I N 1.642 122.216 120.570 0.007 0.000 2.466 308 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 308 I C -0.874 175.248 176.117 0.008 0.000 1.026 308 I CA -0.626 60.679 61.300 0.008 0.000 1.078 308 I CB 2.164 40.171 38.000 0.012 0.000 1.249 308 I HN 0.272 nan 8.210 nan 0.000 0.429 309 V N 6.470 126.388 119.914 0.006 0.000 2.311 309 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 309 V C -0.097 176.003 176.094 0.010 0.000 1.022 309 V CA -0.553 61.751 62.300 0.005 0.000 0.830 309 V CB 1.201 33.024 31.823 -0.001 0.000 1.012 309 V HN 0.690 nan 8.190 nan 0.000 0.452 310 Q N 3.480 123.291 119.800 0.017 0.000 2.279 310 Q HA 0.609 4.949 4.340 -0.000 0.000 0.256 310 Q C -0.243 175.776 176.000 0.032 0.000 0.937 310 Q CA -0.260 55.560 55.803 0.029 0.000 0.933 310 Q CB 2.079 30.836 28.738 0.032 0.000 1.189 310 Q HN 0.762 nan 8.270 nan 0.000 0.417 311 V N -0.683 119.259 119.914 0.045 0.000 3.119 311 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 311 V C -1.056 175.095 176.094 0.095 0.000 1.259 311 V CA -1.056 61.277 62.300 0.056 0.000 1.067 311 V CB 2.132 33.979 31.823 0.040 0.000 1.123 311 V HN 0.897 nan 8.190 nan 0.000 0.463 312 E N 0.279 120.546 120.200 0.112 0.000 2.314 312 E HA 0.577 4.926 4.350 -0.000 0.000 0.272 312 E C -1.612 175.120 176.600 0.221 0.000 0.884 312 E CA -0.772 55.724 56.400 0.160 0.000 0.753 312 E CB 2.306 32.070 29.700 0.106 0.000 1.213 312 E HN 1.009 nan 8.360 nan 0.000 0.432 313 H N 2.705 121.904 119.070 0.215 0.000 2.759 313 H HA 0.165 4.721 4.556 -0.001 0.000 0.354 313 H C -0.859 174.616 175.328 0.244 0.000 1.074 313 H CA -0.394 55.796 56.048 0.237 0.000 1.226 313 H CB 1.279 31.247 29.762 0.344 0.000 1.648 313 H HN 0.787 nan 8.280 nan 0.000 0.529 314 D N 4.612 124.799 120.400 -0.356 0.000 2.751 314 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 314 D C 0.257 176.524 176.300 -0.054 0.000 1.149 314 D CA 1.536 55.416 54.000 -0.199 0.000 0.682 314 D CB -0.667 40.035 40.800 -0.164 0.000 1.068 314 D HN 0.853 nan 8.370 nan 0.000 0.429 315 E N -3.069 117.122 120.200 -0.015 0.000 3.547 315 E HA -0.292 4.058 4.350 -0.000 0.000 0.300 315 E C 0.220 176.845 176.600 0.041 0.000 0.857 315 E CA 1.072 57.478 56.400 0.010 0.000 1.039 315 E CB -1.127 28.564 29.700 -0.015 0.000 1.524 315 E HN 0.559 nan 8.360 nan 0.000 0.457 316 R N 0.951 121.507 120.500 0.094 0.000 2.346 316 R HA 0.359 4.698 4.340 -0.000 0.000 0.311 316 R C -2.484 173.955 176.300 0.232 0.000 0.983 316 R CA -1.925 54.244 56.100 0.115 0.000 0.880 316 R CB 0.895 31.194 30.300 -0.001 0.000 1.100 316 R HN -0.163 nan 8.270 nan 0.000 0.453 317 P HA 0.093 nan 4.420 nan 0.000 0.268 317 P C -1.091 176.368 177.300 0.266 0.000 1.205 317 P CA 0.128 63.335 63.100 0.179 0.000 0.771 317 P CB 1.117 32.886 31.700 0.115 0.000 0.858 318 A N 2.483 125.427 122.820 0.206 0.000 2.581 318 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 318 A C -1.139 176.495 177.584 0.083 0.000 1.119 318 A CA -0.748 51.393 52.037 0.173 0.000 0.670 318 A CB 1.480 20.581 19.000 0.170 0.000 1.280 318 A HN 0.625 nan 8.150 nan 0.000 0.425 319 R N -0.146 120.376 120.500 0.036 0.000 2.807 319 R HA 0.803 5.142 4.340 -0.000 0.000 0.276 319 R C -1.606 174.672 176.300 -0.036 0.000 0.979 319 R CA -0.731 55.374 56.100 0.009 0.000 0.928 319 R CB 1.106 31.418 30.300 0.019 0.000 1.191 319 R HN 0.477 nan 8.270 nan 0.000 0.471 320 L N 2.648 123.851 121.223 -0.033 0.000 2.416 320 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 320 L C -0.208 176.648 176.870 -0.024 0.000 1.161 320 L CA -0.024 54.787 54.840 -0.048 0.000 0.845 320 L CB 0.779 42.818 42.059 -0.034 0.000 1.119 320 L HN 0.582 nan 8.230 nan 0.000 0.464 321 I N 6.299 126.863 120.570 -0.011 0.000 2.294 321 I HA 0.027 4.196 4.170 -0.000 0.000 0.295 321 I C 1.016 177.150 176.117 0.029 0.000 1.098 321 I CA -0.020 61.288 61.300 0.014 0.000 1.277 321 I CB 0.311 38.330 38.000 0.031 0.000 1.434 321 I HN 0.639 nan 8.210 nan 0.000 0.498 322 L N 5.533 126.764 121.223 0.014 0.000 2.478 322 L HA -0.097 4.243 4.340 -0.000 0.000 0.223 322 L C 1.787 178.669 176.870 0.020 0.000 1.140 322 L CA 0.521 55.370 54.840 0.015 0.000 0.842 322 L CB -0.480 41.583 42.059 0.006 0.000 0.953 322 L HN 0.764 nan 8.230 nan 0.000 0.452 323 N N -0.029 118.681 118.700 0.017 0.000 2.230 323 N HA -0.032 4.707 4.740 -0.000 0.000 0.202 323 N C 0.402 175.921 175.510 0.016 0.000 1.119 323 N CA -0.108 52.949 53.050 0.012 0.000 0.851 323 N CB 0.231 38.717 38.487 -0.002 0.000 0.990 323 N HN 0.192 nan 8.380 nan 0.000 0.497 324 R N 0.869 121.397 120.500 0.046 0.000 2.393 324 R HA 0.339 4.679 4.340 -0.000 0.000 0.315 324 R C -0.587 175.826 176.300 0.188 0.000 0.952 324 R CA -0.645 55.495 56.100 0.066 0.000 0.842 324 R CB 1.292 31.584 30.300 -0.015 0.000 1.163 324 R HN 0.011 nan 8.270 nan 0.000 0.450 325 R N 4.844 125.435 120.500 0.152 0.000 2.484 325 R HA 0.073 4.413 4.340 -0.000 0.000 0.293 325 R C -2.057 174.421 176.300 0.297 0.000 1.023 325 R CA -1.141 55.060 56.100 0.168 0.000 1.037 325 R CB 0.242 30.608 30.300 0.111 0.000 0.951 325 R HN 0.428 nan 8.270 nan 0.000 0.418 326 P HA 0.020 nan 4.420 nan 0.000 0.269 326 P C -1.921 175.393 177.300 0.023 0.000 1.215 326 P CA -0.943 62.143 63.100 -0.023 0.000 0.780 326 P CB 0.428 32.074 31.700 -0.091 0.000 0.898 327 P HA 0.212 nan 4.420 nan 0.000 0.251 327 P C -0.452 176.789 177.300 -0.098 0.000 1.223 327 P CA 0.616 63.696 63.100 -0.034 0.000 0.796 327 P CB 0.457 32.124 31.700 -0.055 0.000 1.068 328 A N -0.589 122.158 122.820 -0.123 0.000 2.566 328 A HA 0.356 4.675 4.320 -0.000 0.000 0.297 328 A C -0.895 176.707 177.584 0.030 0.000 1.059 328 A CA -0.665 51.314 52.037 -0.097 0.000 0.691 328 A CB 0.860 19.680 19.000 -0.301 0.000 1.282 328 A HN -0.039 nan 8.150 nan 0.000 0.401 329 E N 0.633 120.861 120.200 0.046 0.000 2.415 329 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 329 E C 1.268 177.949 176.600 0.134 0.000 0.995 329 E CA 1.438 57.876 56.400 0.063 0.000 0.915 329 E CB 0.229 29.951 29.700 0.036 0.000 0.951 329 E HN 2.008 nan 8.360 nan 0.000 0.449 330 G N 3.110 111.941 108.800 0.052 0.000 2.179 330 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 330 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 330 G C -0.567 174.213 174.900 -0.200 0.000 0.977 330 G CA 0.442 45.512 45.100 -0.050 0.000 0.641 330 G HN 0.500 nan 8.290 nan 0.000 0.533 331 Y N 0.147 120.359 120.300 -0.147 0.000 2.621 331 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 331 Y C 0.552 176.284 175.900 -0.280 0.000 1.074 331 Y CA -0.212 57.753 58.100 -0.225 0.000 1.149 331 Y CB 2.121 40.412 38.460 -0.282 0.000 1.302 331 Y HN 0.728 nan 8.280 nan 0.000 0.501 332 A N -0.219 122.456 122.820 -0.241 0.000 2.599 332 A HA 0.654 4.973 4.320 -0.000 0.000 0.290 332 A C -2.416 174.856 177.584 -0.520 0.000 1.101 332 A CA -0.946 50.892 52.037 -0.331 0.000 0.674 332 A CB 0.525 19.412 19.000 -0.188 0.000 1.277 332 A HN 0.733 nan 8.150 nan 0.000 0.419 333 W N 0.154 121.348 121.300 -0.176 0.000 2.390 333 W HA 0.630 5.290 4.660 -0.000 0.000 0.312 333 W C -0.578 175.715 176.519 -0.376 0.000 1.123 333 W CA -0.202 56.980 57.345 -0.271 0.000 1.202 333 W CB 1.348 30.705 29.460 -0.173 0.000 1.251 333 W HN 0.459 nan 8.180 nan 0.000 0.511 334 L N 2.980 123.935 121.223 -0.448 0.000 2.341 334 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 334 L C -0.407 176.197 176.870 -0.443 0.000 1.009 334 L CA -1.345 53.157 54.840 -0.562 0.000 0.819 334 L CB 1.970 43.447 42.059 -0.971 0.000 1.323 334 L HN 0.299 nan 8.230 nan 0.000 0.425 335 K N 1.441 121.739 120.400 -0.171 0.000 2.463 335 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 335 K C -1.434 175.233 176.600 0.112 0.000 0.942 335 K CA -0.550 55.744 56.287 0.011 0.000 0.814 335 K CB 0.881 33.399 32.500 0.031 0.000 1.122 335 K HN 0.444 nan 8.250 nan 0.000 0.425 336 Y N 2.904 123.377 120.300 0.289 0.000 2.526 336 Y HA -0.073 4.476 4.550 -0.000 0.000 0.330 336 Y C 1.540 177.512 175.900 0.121 0.000 1.156 336 Y CA -0.252 57.975 58.100 0.211 0.000 1.419 336 Y CB 0.871 39.430 38.460 0.166 0.000 1.250 336 Y HN 0.677 nan 8.280 nan 0.000 0.540 337 E N 1.900 122.262 120.200 0.270 0.000 2.110 337 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 337 E C 1.425 178.101 176.600 0.127 0.000 0.988 337 E CA 1.546 58.040 56.400 0.158 0.000 0.804 337 E CB -0.136 29.638 29.700 0.123 0.000 0.745 337 E HN 0.836 nan 8.360 nan 0.000 0.458 338 D N 0.635 121.108 120.400 0.121 0.000 2.234 338 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 338 D C 1.032 177.363 176.300 0.050 0.000 0.962 338 D CA 1.309 55.342 54.000 0.054 0.000 0.855 338 D CB -0.188 40.612 40.800 0.000 0.000 0.951 338 D HN 0.224 nan 8.370 nan 0.000 0.500 339 D N -2.450 118.002 120.400 0.087 0.000 2.525 339 D HA 0.182 4.821 4.640 -0.000 0.000 0.231 339 D C 1.659 178.023 176.300 0.107 0.000 1.216 339 D CA 0.296 54.342 54.000 0.077 0.000 0.813 339 D CB -0.140 40.688 40.800 0.047 0.000 1.108 339 D HN 0.245 nan 8.370 nan 0.000 0.524 340 G N 0.902 109.787 108.800 0.142 0.000 2.175 340 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.265 340 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.265 340 G C 0.137 175.126 174.900 0.148 0.000 0.979 340 G CA 0.538 45.715 45.100 0.127 0.000 0.663 340 G HN 0.672 nan 8.290 nan 0.000 0.533 341 Q N 0.769 120.697 119.800 0.213 0.000 2.311 341 Q HA 0.388 4.728 4.340 -0.000 0.000 0.272 341 Q C 0.044 176.218 176.000 0.290 0.000 1.012 341 Q CA 0.125 56.068 55.803 0.233 0.000 0.891 341 Q CB 0.272 29.180 28.738 0.284 0.000 1.201 341 Q HN 0.605 nan 8.270 nan 0.000 0.391 342 E N 4.201 124.527 120.200 0.209 0.000 2.191 342 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 342 E C -0.981 175.805 176.600 0.310 0.000 0.972 342 E CA -0.490 56.013 56.400 0.173 0.000 0.804 342 E CB 0.975 30.683 29.700 0.014 0.000 1.110 342 E HN 0.495 nan 8.360 nan 0.000 0.394 343 F N -1.247 118.783 119.950 0.134 0.000 2.668 343 F HA 0.429 4.956 4.527 -0.000 0.000 0.309 343 F C -0.777 175.164 175.800 0.235 0.000 1.117 343 F CA -1.311 56.803 58.000 0.191 0.000 0.951 343 F CB 1.198 40.212 39.000 0.024 0.000 1.323 343 F HN 0.248 nan 8.300 nan 0.000 0.451 344 E N 1.625 121.930 120.200 0.176 0.000 2.259 344 E HA 0.639 4.988 4.350 -0.000 0.000 0.281 344 E C -1.141 175.376 176.600 -0.138 0.000 1.027 344 E CA -0.618 55.608 56.400 -0.290 0.000 0.838 344 E CB 1.311 30.785 29.700 -0.375 0.000 1.066 344 E HN 0.935 nan 8.360 nan 0.000 0.401 345 A N 4.450 127.105 122.820 -0.275 0.000 2.435 345 A HA 0.323 4.643 4.320 -0.000 0.000 0.304 345 A C -0.738 176.743 177.584 -0.170 0.000 1.064 345 A CA -0.901 51.043 52.037 -0.154 0.000 0.727 345 A CB 1.429 20.264 19.000 -0.275 0.000 1.284 345 A HN 0.684 nan 8.150 nan 0.000 0.415 346 N N 1.774 120.325 118.700 -0.248 0.000 2.442 346 N HA 0.154 4.894 4.740 -0.000 0.000 0.265 346 N C 0.792 176.078 175.510 -0.374 0.000 1.138 346 N CA -0.207 52.410 53.050 -0.722 0.000 0.956 346 N CB 0.568 38.715 38.487 -0.568 0.000 1.067 346 N HN 0.603 nan 8.380 nan 0.000 0.474 347 L N 2.994 123.991 121.223 -0.376 0.000 2.261 347 L HA -0.177 4.162 4.340 -0.000 0.000 0.216 347 L C 2.195 178.984 176.870 -0.136 0.000 1.114 347 L CA 1.119 55.841 54.840 -0.197 0.000 0.777 347 L CB -0.377 41.585 42.059 -0.163 0.000 0.910 347 L HN 0.612 nan 8.230 nan 0.000 0.440 348 A N -0.539 122.181 122.820 -0.165 0.000 2.070 348 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 348 A C 1.525 179.077 177.584 -0.054 0.000 1.159 348 A CA 1.656 53.633 52.037 -0.100 0.000 0.656 348 A CB -0.262 18.673 19.000 -0.108 0.000 0.800 348 A HN 0.360 nan 8.150 nan 0.000 0.453 349 D N -0.732 119.648 120.400 -0.033 0.000 2.388 349 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 349 D C -0.518 175.833 176.300 0.085 0.000 1.133 349 D CA 0.238 54.255 54.000 0.029 0.000 0.831 349 D CB 0.669 41.519 40.800 0.083 0.000 0.962 349 D HN 0.121 nan 8.370 nan 0.000 0.502 350 V N 1.041 120.986 119.914 0.051 0.000 2.495 350 V HA 0.222 4.341 4.120 -0.000 0.000 0.298 350 V C 0.100 176.215 176.094 0.035 0.000 1.031 350 V CA -0.993 61.353 62.300 0.077 0.000 0.871 350 V CB 2.723 34.566 31.823 0.033 0.000 0.988 350 V HN -0.153 nan 8.190 nan 0.000 0.432 351 K N 4.119 124.547 120.400 0.047 0.000 2.213 351 K HA 0.542 4.862 4.320 -0.000 0.000 0.270 351 K C -0.969 175.647 176.600 0.028 0.000 1.002 351 K CA -0.723 55.580 56.287 0.028 0.000 0.868 351 K CB 1.303 33.821 32.500 0.029 0.000 1.093 351 K HN 0.469 nan 8.250 nan 0.000 0.454 352 L N 5.259 126.491 121.223 0.014 0.000 2.380 352 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 352 L C 0.313 177.193 176.870 0.017 0.000 1.138 352 L CA 0.458 55.306 54.840 0.013 0.000 0.832 352 L CB 1.567 43.628 42.059 0.003 0.000 1.124 352 L HN 0.704 nan 8.230 nan 0.000 0.454 353 V N 3.387 123.313 119.914 0.021 0.000 2.996 353 V HA 0.620 4.740 4.120 -0.000 0.000 0.235 353 V C 0.347 176.451 176.094 0.017 0.000 1.205 353 V CA 0.683 62.996 62.300 0.022 0.000 1.225 353 V CB 0.427 32.268 31.823 0.031 0.000 0.995 353 V HN 0.861 nan 8.190 nan 0.000 0.484 354 A N -0.097 122.733 122.820 0.017 0.000 2.608 354 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 354 A C -2.266 175.325 177.584 0.012 0.000 1.066 354 A CA -0.350 51.696 52.037 0.014 0.000 0.676 354 A CB 1.718 20.727 19.000 0.016 0.000 1.277 354 A HN 0.172 nan 8.150 nan 0.000 0.413 355 L N 1.238 122.467 121.223 0.010 0.000 2.333 355 L HA 0.752 5.092 4.340 -0.000 0.000 0.280 355 L C -1.194 175.681 176.870 0.009 0.000 1.004 355 L CA -0.333 54.511 54.840 0.008 0.000 0.820 355 L CB 1.176 43.239 42.059 0.005 0.000 1.247 355 L HN 0.560 nan 8.230 nan 0.000 0.416 356 I N 5.961 126.537 120.570 0.009 0.000 2.307 356 I HA 0.279 4.448 4.170 -0.000 0.000 0.289 356 I C 0.170 176.291 176.117 0.007 0.000 1.021 356 I CA -0.701 60.604 61.300 0.009 0.000 1.224 356 I CB 0.982 38.989 38.000 0.010 0.000 1.376 356 I HN 0.648 nan 8.210 nan 0.000 0.470 357 E N 6.290 126.493 120.200 0.006 0.000 2.408 357 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 357 E C 0.103 176.705 176.600 0.004 0.000 1.110 357 E CA -0.408 55.995 56.400 0.004 0.000 0.929 357 E CB 1.101 30.803 29.700 0.004 0.000 0.971 357 E HN 0.578 nan 8.360 nan 0.000 0.438 358 G N 0.000 108.802 108.800 0.003 0.000 5.446 358 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 358 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 358 G CA 0.000 45.102 45.100 0.003 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925