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 3ndd_1_B DATA FIRST_RESID 359 DATA SEQUENCE SIPPEVKFNK PFVFLMIEQN TKSPLFMGKV VNPTQ 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 nan 4.470 nan 0.000 0.327 359 S C 0.000 174.599 174.600 -0.002 0.000 1.055 359 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 359 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 360 I N 3.456 124.024 120.570 -0.003 0.000 2.325 360 I HA 0.319 4.485 4.170 -0.006 0.000 0.291 360 I C -2.077 174.037 176.117 -0.004 0.000 1.019 360 I CA -1.607 59.691 61.300 -0.004 0.000 1.302 360 I CB 1.151 39.149 38.000 -0.005 0.000 1.401 360 I HN 0.399 nan 8.210 nan 0.000 0.485 361 P HA 0.122 nan 4.420 nan 0.000 0.264 361 P C -2.240 175.057 177.300 -0.005 0.000 1.193 361 P CA -0.676 62.422 63.100 -0.003 0.000 0.763 361 P CB -0.286 31.413 31.700 -0.002 0.000 0.810 362 P HA 0.088 nan 4.420 nan 0.000 0.269 362 P C -0.503 176.790 177.300 -0.011 0.000 1.209 362 P CA 0.003 63.097 63.100 -0.011 0.000 0.776 362 P CB 0.843 32.536 31.700 -0.011 0.000 0.876 363 E N 0.959 121.148 120.200 -0.018 0.000 2.156 363 E HA 0.401 4.747 4.350 -0.006 0.000 0.279 363 E C -1.323 175.253 176.600 -0.040 0.000 0.965 363 E CA -0.825 55.562 56.400 -0.021 0.000 0.789 363 E CB 0.993 30.680 29.700 -0.021 0.000 1.098 363 E HN 0.107 nan 8.360 nan 0.000 0.397 364 V N 5.439 125.330 119.914 -0.038 0.000 2.407 364 V HA 0.326 4.442 4.120 -0.006 0.000 0.291 364 V C -0.497 175.537 176.094 -0.100 0.000 1.018 364 V CA -0.744 61.497 62.300 -0.099 0.000 0.842 364 V CB 1.487 33.268 31.823 -0.070 0.000 0.996 364 V HN 0.597 nan 8.190 nan 0.000 0.426 365 K N 4.195 124.479 120.400 -0.193 0.000 2.413 365 K HA 0.527 4.844 4.320 -0.006 0.000 0.257 365 K C -1.064 175.389 176.600 -0.244 0.000 0.946 365 K CA -0.628 55.594 56.287 -0.109 0.000 0.823 365 K CB 0.975 33.439 32.500 -0.060 0.000 1.109 365 K HN 0.462 nan 8.250 nan 0.000 0.427 366 F N 4.703 124.574 119.950 -0.132 0.000 2.640 366 F HA 0.115 4.638 4.527 -0.006 0.000 0.354 366 F C 0.831 176.628 175.800 -0.004 0.000 1.213 366 F CA -0.466 57.429 58.000 -0.174 0.000 1.314 366 F CB 0.012 38.679 39.000 -0.554 0.000 1.679 366 F HN 0.515 nan 8.300 nan 0.000 0.622 367 N N 1.324 120.075 118.700 0.084 0.000 2.338 367 N HA 0.122 4.858 4.740 -0.006 0.000 0.251 367 N C -0.562 175.012 175.510 0.107 0.000 1.199 367 N CA -0.400 52.712 53.050 0.104 0.000 0.879 367 N CB 0.219 38.733 38.487 0.045 0.000 1.159 367 N HN 0.525 nan 8.380 nan 0.000 0.514 368 K N -1.819 118.679 120.400 0.164 0.000 2.578 368 K HA 0.578 4.895 4.320 -0.006 0.000 0.287 368 K C -3.347 173.391 176.600 0.230 0.000 1.010 368 K CA -1.620 54.749 56.287 0.137 0.000 0.889 368 K CB 0.410 32.951 32.500 0.069 0.000 1.514 368 K HN -0.291 nan 8.250 nan 0.000 0.424 369 P HA 0.078 nan 4.420 nan 0.000 0.266 369 P C -1.298 176.147 177.300 0.241 0.000 1.195 369 P CA 0.136 63.297 63.100 0.102 0.000 0.768 369 P CB 0.065 31.790 31.700 0.041 0.000 0.838 370 F N 0.092 120.137 119.950 0.158 0.000 2.645 370 F HA 0.716 5.239 4.527 -0.007 0.000 0.310 370 F C -1.541 174.409 175.800 0.251 0.000 1.102 370 F CA -1.347 56.788 58.000 0.225 0.000 0.952 370 F CB 0.690 39.930 39.000 0.400 0.000 1.326 370 F HN -0.025 nan 8.300 nan 0.000 0.456 371 V N 2.385 122.599 119.914 0.500 0.000 2.769 371 V HA 0.769 4.885 4.120 -0.006 0.000 0.312 371 V C -0.702 175.750 176.094 0.596 0.000 1.058 371 V CA -0.680 61.844 62.300 0.373 0.000 0.952 371 V CB 1.692 33.635 31.823 0.200 0.000 1.019 371 V HN 0.882 nan 8.190 nan 0.000 0.445 372 F N 2.333 122.391 119.950 0.179 0.000 2.713 372 F HA 0.898 5.423 4.527 -0.004 0.000 0.311 372 F C -1.751 174.115 175.800 0.111 0.000 1.141 372 F CA -1.430 56.667 58.000 0.161 0.000 0.939 372 F CB 1.408 40.521 39.000 0.188 0.000 1.325 372 F HN 0.304 nan 8.300 nan 0.000 0.453 373 L N 2.041 123.338 121.223 0.123 0.000 2.409 373 L HA 0.692 5.028 4.340 -0.006 0.000 0.262 373 L C -1.081 175.889 176.870 0.166 0.000 0.992 373 L CA -0.682 54.166 54.840 0.012 0.000 0.817 373 L CB 2.443 44.519 42.059 0.027 0.000 1.350 373 L HN 0.759 nan 8.230 nan 0.000 0.411 374 M N 4.134 123.833 119.600 0.166 0.000 2.181 374 M HA 0.548 5.024 4.480 -0.006 0.000 0.323 374 M C -1.240 175.139 176.300 0.131 0.000 1.004 374 M CA -0.429 55.001 55.300 0.217 0.000 0.941 374 M CB 1.848 34.666 32.600 0.364 0.000 1.579 374 M HN 0.184 nan 8.290 nan 0.000 0.427 375 I N 2.364 122.991 120.570 0.094 0.000 2.433 375 I HA 0.352 4.519 4.170 -0.006 0.000 0.292 375 I C 0.039 176.183 176.117 0.045 0.000 1.001 375 I CA -0.534 60.796 61.300 0.049 0.000 1.119 375 I CB 1.685 39.709 38.000 0.040 0.000 1.289 375 I HN 0.656 nan 8.210 nan 0.000 0.438 376 E N 5.144 125.357 120.200 0.022 0.000 2.289 376 E HA 0.070 4.416 4.350 -0.006 0.000 0.278 376 E C 0.473 177.082 176.600 0.015 0.000 1.032 376 E CA -0.002 56.410 56.400 0.020 0.000 0.854 376 E CB 1.470 31.171 29.700 0.002 0.000 1.046 376 E HN 0.640 nan 8.360 nan 0.000 0.409 377 Q N 3.939 123.750 119.800 0.018 0.000 2.123 377 Q HA -0.115 4.221 4.340 -0.006 0.000 0.199 377 Q C 1.133 177.139 176.000 0.009 0.000 0.966 377 Q CA 1.793 57.605 55.803 0.015 0.000 0.845 377 Q CB 0.151 28.899 28.738 0.016 0.000 0.907 377 Q HN 0.639 nan 8.270 nan 0.000 0.439 378 N N -0.999 117.705 118.700 0.007 0.000 2.142 378 N HA -0.120 4.616 4.740 -0.006 0.000 0.186 378 N C 1.471 176.981 175.510 0.000 0.000 1.023 378 N CA 1.633 54.685 53.050 0.004 0.000 0.852 378 N CB 0.074 38.562 38.487 0.003 0.000 0.998 378 N HN 0.366 nan 8.380 nan 0.000 0.424 379 T N -2.971 111.582 114.554 -0.002 0.000 3.014 379 T HA 0.126 4.473 4.350 -0.006 0.000 0.250 379 T C 0.773 175.469 174.700 -0.006 0.000 1.060 379 T CA -0.092 62.004 62.100 -0.007 0.000 1.040 379 T CB 0.322 69.182 68.868 -0.013 0.000 0.971 379 T HN -0.102 nan 8.240 nan 0.000 0.497 380 K N 0.794 121.193 120.400 -0.002 0.000 3.209 380 K HA -0.153 4.163 4.320 -0.006 0.000 0.289 380 K C 0.540 177.135 176.600 -0.008 0.000 1.191 380 K CA 0.848 57.134 56.287 -0.001 0.000 0.851 380 K CB -3.171 29.330 32.500 0.002 0.000 1.242 380 K HN 1.139 nan 8.250 nan 0.000 0.480 381 S N 0.518 116.207 115.700 -0.017 0.000 2.584 381 S HA 0.508 4.975 4.470 -0.006 0.000 0.273 381 S C -1.908 172.668 174.600 -0.041 0.000 1.311 381 S CA -1.212 56.968 58.200 -0.033 0.000 1.034 381 S CB 1.174 64.347 63.200 -0.046 0.000 0.939 381 S HN 0.227 nan 8.310 nan 0.000 0.513 382 P HA 0.271 nan 4.420 nan 0.000 0.262 382 P C 0.504 177.723 177.300 -0.136 0.000 1.620 382 P CA -0.451 62.612 63.100 -0.062 0.000 1.089 382 P CB 0.358 32.026 31.700 -0.053 0.000 1.601 383 L N 1.956 123.080 121.223 -0.165 0.000 2.093 383 L HA -0.003 4.334 4.340 -0.006 0.000 0.208 383 L C 0.507 176.906 176.870 -0.786 0.000 1.085 383 L CA 1.661 56.242 54.840 -0.431 0.000 0.755 383 L CB -0.366 41.488 42.059 -0.342 0.000 0.904 383 L HN 0.197 nan 8.230 nan 0.000 0.435 384 F N -1.898 118.031 119.950 -0.035 0.000 2.631 384 F HA 0.542 5.069 4.527 -0.000 0.000 0.308 384 F C -0.258 175.441 175.800 -0.168 0.000 1.097 384 F CA -0.679 57.275 58.000 -0.077 0.000 0.952 384 F CB 1.796 40.774 39.000 -0.037 0.000 1.307 384 F HN -0.326 nan 8.300 nan 0.000 0.450 385 M N 1.380 120.949 119.600 -0.052 0.000 2.433 385 M HA 0.830 5.306 4.480 -0.006 0.000 0.290 385 M C -1.002 175.052 176.300 -0.411 0.000 1.173 385 M CA -0.078 55.057 55.300 -0.275 0.000 0.905 385 M CB 2.499 35.006 32.600 -0.154 0.000 1.692 385 M HN 0.823 nan 8.290 nan 0.000 0.462 386 G N 2.334 110.680 108.800 -0.756 0.000 2.606 386 G HA2 0.511 4.468 3.960 -0.006 0.000 0.300 386 G HA3 0.511 4.468 3.960 -0.006 0.000 0.300 386 G C -2.447 172.302 174.900 -0.252 0.000 1.360 386 G CA -0.731 44.098 45.100 -0.450 0.000 0.783 386 G HN 0.738 nan 8.290 nan 0.000 0.484 387 K N -0.137 120.232 120.400 -0.052 0.000 2.507 387 K HA 0.617 4.934 4.320 -0.006 0.000 0.251 387 K C -1.460 175.080 176.600 -0.100 0.000 0.943 387 K CA -0.604 55.664 56.287 -0.031 0.000 0.794 387 K CB 2.459 34.937 32.500 -0.037 0.000 1.188 387 K HN 0.318 nan 8.250 nan 0.000 0.428 388 V N 5.205 124.900 119.914 -0.364 0.000 2.350 388 V HA 0.161 4.277 4.120 -0.006 0.000 0.276 388 V C 0.624 176.526 176.094 -0.320 0.000 1.028 388 V CA -0.427 61.613 62.300 -0.432 0.000 0.860 388 V CB 1.278 32.603 31.823 -0.829 0.000 0.990 388 V HN 0.766 nan 8.190 nan 0.000 0.453 389 V N 3.886 123.713 119.914 -0.145 0.000 3.048 389 V HA 0.197 4.313 4.120 -0.006 0.000 0.241 389 V C 0.734 176.802 176.094 -0.043 0.000 1.129 389 V CA 0.576 62.832 62.300 -0.074 0.000 1.128 389 V CB 0.121 31.918 31.823 -0.042 0.000 0.849 389 V HN 0.907 nan 8.190 nan 0.000 0.475 390 N N 1.315 119.990 118.700 -0.043 0.000 2.549 390 N HA 0.324 5.061 4.740 -0.006 0.000 0.281 390 N C -2.874 172.626 175.510 -0.016 0.000 1.084 390 N CA -1.140 51.900 53.050 -0.017 0.000 0.862 390 N CB 2.202 40.684 38.487 -0.009 0.000 1.333 390 N HN 0.100 nan 8.380 nan 0.000 0.523 391 P HA 0.096 nan 4.420 nan 0.000 0.260 391 P C -0.051 177.253 177.300 0.006 0.000 1.651 391 P CA -0.196 62.907 63.100 0.005 0.000 1.139 391 P CB -0.055 31.670 31.700 0.041 0.000 1.756 392 T N 0.731 115.284 114.554 -0.002 0.000 2.855 392 T HA 0.161 4.508 4.350 -0.006 0.000 0.314 392 T C 0.318 175.017 174.700 -0.002 0.000 1.077 392 T CA -0.385 61.714 62.100 -0.002 0.000 1.095 392 T CB 0.858 69.724 68.868 -0.004 0.000 0.987 392 T HN 0.227 nan 8.240 nan 0.000 0.546 393 Q N 0.000 119.799 119.800 -0.002 0.000 0.000 393 Q HA 0.000 4.336 4.340 -0.006 0.000 0.000 393 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 393 Q CB 0.000 28.738 28.738 -0.001 0.000 0.000 393 Q HN 0.000 nan 8.270 nan 0.000 0.000