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 9api_1_B DATA FIRST_RESID 359 DATA SEQUENCE SIPPEVKFNK PFVFLMIEQN TKSPLFMGKV VNPTQK 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 0.000 174.591 174.600 -0.015 0.000 1.055 359 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 359 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 360 I N 3.688 124.251 120.570 -0.012 0.000 2.500 360 I HA 0.392 4.562 4.170 0.000 0.000 0.286 360 I C -2.211 173.900 176.117 -0.010 0.000 1.063 360 I CA -1.655 59.639 61.300 -0.011 0.000 1.062 360 I CB 2.022 40.016 38.000 -0.009 0.000 1.223 360 I HN 0.521 nan 8.210 nan 0.000 0.435 361 P HA 0.343 nan 4.420 nan 0.000 0.274 361 P C -2.584 174.706 177.300 -0.017 0.000 1.231 361 P CA -1.160 61.932 63.100 -0.012 0.000 0.790 361 P CB -0.141 31.552 31.700 -0.010 0.000 0.951 362 P HA 0.129 nan 4.420 nan 0.000 0.275 362 P C -0.606 176.672 177.300 -0.036 0.000 1.227 362 P CA -0.102 62.982 63.100 -0.027 0.000 0.781 362 P CB 0.881 32.563 31.700 -0.029 0.000 0.906 363 E N 1.651 121.826 120.200 -0.041 0.000 2.089 363 E HA 0.289 4.639 4.350 0.000 0.000 0.284 363 E C -0.919 175.635 176.600 -0.076 0.000 1.023 363 E CA -0.681 55.690 56.400 -0.048 0.000 0.819 363 E CB 0.560 30.236 29.700 -0.039 0.000 1.076 363 E HN 0.135 nan 8.360 nan 0.000 0.396 364 V N 6.225 126.082 119.914 -0.094 0.000 2.259 364 V HA 0.222 4.342 4.120 0.000 0.000 0.267 364 V C -0.273 175.695 176.094 -0.209 0.000 1.051 364 V CA -0.662 61.533 62.300 -0.175 0.000 0.830 364 V CB 0.650 32.361 31.823 -0.187 0.000 1.080 364 V HN 0.571 nan 8.190 nan 0.000 0.467 365 K N 4.270 124.550 120.400 -0.200 0.000 2.253 365 K HA 0.456 4.776 4.320 0.000 0.000 0.277 365 K C -0.548 175.919 176.600 -0.221 0.000 1.053 365 K CA -0.348 55.857 56.287 -0.137 0.000 0.892 365 K CB 1.030 33.487 32.500 -0.072 0.000 1.102 365 K HN 0.462 nan 8.250 nan 0.000 0.469 366 F N 3.970 123.834 119.950 -0.143 0.000 2.659 366 F HA 0.020 4.547 4.527 0.000 0.000 0.360 366 F C 1.116 176.857 175.800 -0.098 0.000 1.218 366 F CA -0.274 57.597 58.000 -0.215 0.000 1.317 366 F CB -0.155 38.527 39.000 -0.530 0.000 1.697 366 F HN 0.512 nan 8.300 nan 0.000 0.637 367 N N 1.630 120.382 118.700 0.086 0.000 2.328 367 N HA 0.092 4.832 4.740 0.000 0.000 0.247 367 N C -0.626 174.956 175.510 0.119 0.000 1.165 367 N CA -0.348 52.759 53.050 0.095 0.000 0.873 367 N CB 0.233 38.746 38.487 0.042 0.000 1.125 367 N HN 0.514 nan 8.380 nan 0.000 0.513 368 K N -1.502 119.012 120.400 0.190 0.000 2.575 368 K HA 0.539 4.859 4.320 0.000 0.000 0.279 368 K C -3.310 173.490 176.600 0.333 0.000 0.969 368 K CA -1.707 54.697 56.287 0.195 0.000 0.868 368 K CB 0.657 33.228 32.500 0.118 0.000 1.457 368 K HN -0.308 nan 8.250 nan 0.000 0.426 369 P HA -0.050 nan 4.420 nan 0.000 0.256 369 P C -1.235 176.232 177.300 0.278 0.000 1.173 369 P CA 0.442 63.645 63.100 0.172 0.000 0.768 369 P CB -0.236 31.505 31.700 0.070 0.000 0.758 370 F N 1.409 121.455 119.950 0.161 0.000 2.593 370 F HA 0.759 5.286 4.527 0.000 0.000 0.320 370 F C -0.839 175.079 175.800 0.196 0.000 1.060 370 F CA -1.577 56.549 58.000 0.211 0.000 0.940 370 F CB 0.936 40.144 39.000 0.346 0.000 1.268 370 F HN -0.068 nan 8.300 nan 0.000 0.475 371 V N 2.435 122.532 119.914 0.305 0.000 2.630 371 V HA 0.617 4.737 4.120 0.000 0.000 0.305 371 V C -0.523 175.792 176.094 0.368 0.000 1.046 371 V CA -0.610 61.799 62.300 0.181 0.000 0.934 371 V CB 1.446 33.331 31.823 0.104 0.000 1.003 371 V HN 0.822 nan 8.190 nan 0.000 0.451 372 F N 3.993 123.989 119.950 0.078 0.000 2.664 372 F HA 0.961 5.488 4.527 0.000 0.000 0.317 372 F C -1.251 174.590 175.800 0.069 0.000 1.108 372 F CA -1.568 56.496 58.000 0.107 0.000 0.957 372 F CB 1.619 40.703 39.000 0.140 0.000 1.365 372 F HN 0.469 nan 8.300 nan 0.000 0.475 373 L N 0.001 121.207 121.223 -0.029 0.000 2.622 373 L HA 0.774 5.114 4.340 0.000 0.000 0.258 373 L C -1.687 175.252 176.870 0.114 0.000 0.996 373 L CA -0.949 53.826 54.840 -0.108 0.000 0.858 373 L CB 2.245 44.245 42.059 -0.099 0.000 1.449 373 L HN 0.924 nan 8.230 nan 0.000 0.411 374 M N 2.079 121.756 119.600 0.128 0.000 2.456 374 M HA 0.734 5.215 4.480 0.000 0.000 0.324 374 M C -1.313 175.054 176.300 0.112 0.000 1.124 374 M CA -0.213 55.197 55.300 0.184 0.000 0.959 374 M CB 2.033 34.825 32.600 0.320 0.000 1.692 374 M HN 0.595 nan 8.290 nan 0.000 0.444 375 I N 1.699 122.324 120.570 0.092 0.000 2.619 375 I HA 0.320 4.490 4.170 0.000 0.000 0.292 375 I C -0.699 175.444 176.117 0.044 0.000 1.100 375 I CA -0.818 60.511 61.300 0.048 0.000 1.043 375 I CB 2.166 40.191 38.000 0.041 0.000 1.239 375 I HN 0.531 nan 8.210 nan 0.000 0.420 376 E N 5.223 125.435 120.200 0.021 0.000 2.259 376 E HA 0.175 4.525 4.350 0.000 0.000 0.281 376 E C 0.217 176.826 176.600 0.015 0.000 1.027 376 E CA 0.000 56.411 56.400 0.018 0.000 0.838 376 E CB 1.599 31.300 29.700 0.003 0.000 1.066 376 E HN 0.598 nan 8.360 nan 0.000 0.401 377 Q N 2.994 122.805 119.800 0.018 0.000 2.016 377 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 377 Q C 1.552 177.558 176.000 0.010 0.000 0.978 377 Q CA 1.670 57.483 55.803 0.016 0.000 0.833 377 Q CB -0.039 28.709 28.738 0.018 0.000 0.895 377 Q HN 0.545 nan 8.270 nan 0.000 0.427 378 N N -0.479 118.226 118.700 0.008 0.000 2.137 378 N HA -0.160 4.580 4.740 0.000 0.000 0.190 378 N C 1.615 177.126 175.510 0.002 0.000 1.017 378 N CA 2.026 55.079 53.050 0.005 0.000 0.859 378 N CB 0.023 38.512 38.487 0.004 0.000 1.002 378 N HN 0.368 nan 8.380 nan 0.000 0.428 379 T N -3.503 111.051 114.554 -0.000 0.000 2.990 379 T HA 0.221 4.571 4.350 0.000 0.000 0.250 379 T C 0.414 175.112 174.700 -0.005 0.000 1.041 379 T CA -0.225 61.873 62.100 -0.005 0.000 1.010 379 T CB 0.113 68.974 68.868 -0.010 0.000 1.003 379 T HN 0.054 nan 8.240 nan 0.000 0.499 380 K N 2.109 122.508 120.400 -0.001 0.000 3.016 380 K HA -0.160 4.160 4.320 0.000 0.000 0.262 380 K C -0.115 176.482 176.600 -0.006 0.000 1.043 380 K CA 0.573 56.861 56.287 0.001 0.000 0.761 380 K CB -2.348 30.154 32.500 0.003 0.000 1.230 380 K HN 0.757 nan 8.250 nan 0.000 0.485 381 S N 0.470 116.162 115.700 -0.014 0.000 2.525 381 S HA 0.441 4.911 4.470 0.000 0.000 0.278 381 S C -2.146 172.432 174.600 -0.037 0.000 1.234 381 S CA -1.499 56.684 58.200 -0.028 0.000 1.058 381 S CB 1.247 64.425 63.200 -0.037 0.000 0.983 381 S HN -0.046 nan 8.310 nan 0.000 0.495 382 P HA 0.171 nan 4.420 nan 0.000 0.268 382 P C 0.550 177.786 177.300 -0.106 0.000 1.485 382 P CA -0.422 62.646 63.100 -0.054 0.000 1.102 382 P CB 0.427 32.096 31.700 -0.051 0.000 1.501 383 L N 3.441 124.596 121.223 -0.113 0.000 1.955 383 L HA -0.038 4.302 4.340 0.000 0.000 0.213 383 L C 0.872 177.416 176.870 -0.545 0.000 1.072 383 L CA 2.214 56.881 54.840 -0.288 0.000 0.755 383 L CB -0.757 41.239 42.059 -0.105 0.000 0.888 383 L HN 0.220 nan 8.230 nan 0.000 0.432 384 F N -2.211 117.716 119.950 -0.038 0.000 2.591 384 F HA 0.516 5.043 4.527 0.000 0.000 0.309 384 F C -0.047 175.652 175.800 -0.169 0.000 1.098 384 F CA -0.663 57.292 58.000 -0.074 0.000 0.937 384 F CB 1.518 40.499 39.000 -0.032 0.000 1.250 384 F HN -0.257 nan 8.300 nan 0.000 0.447 385 M N 1.764 121.341 119.600 -0.039 0.000 2.464 385 M HA 0.834 5.314 4.480 0.000 0.000 0.308 385 M C -0.839 175.225 176.300 -0.393 0.000 1.127 385 M CA -0.254 54.891 55.300 -0.259 0.000 0.913 385 M CB 2.297 34.800 32.600 -0.161 0.000 1.689 385 M HN 0.797 nan 8.290 nan 0.000 0.445 386 G N 2.371 110.696 108.800 -0.793 0.000 2.694 386 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 386 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 386 G C -2.266 172.432 174.900 -0.335 0.000 1.386 386 G CA -0.611 44.128 45.100 -0.603 0.000 0.872 386 G HN 0.676 nan 8.290 nan 0.000 0.475 387 K N 0.264 120.602 120.400 -0.104 0.000 2.535 387 K HA 0.531 4.851 4.320 0.000 0.000 0.250 387 K C -1.439 175.079 176.600 -0.138 0.000 0.948 387 K CA -0.580 55.649 56.287 -0.097 0.000 0.796 387 K CB 2.398 34.851 32.500 -0.078 0.000 1.216 387 K HN 0.269 nan 8.250 nan 0.000 0.432 388 V N 5.225 124.912 119.914 -0.379 0.000 2.318 388 V HA 0.136 4.256 4.120 0.000 0.000 0.271 388 V C 0.819 176.765 176.094 -0.246 0.000 1.030 388 V CA -0.505 61.559 62.300 -0.394 0.000 0.844 388 V CB 1.048 32.395 31.823 -0.793 0.000 1.015 388 V HN 0.688 nan 8.190 nan 0.000 0.460 389 V N 3.132 122.981 119.914 -0.109 0.000 2.825 389 V HA 0.211 4.331 4.120 0.000 0.000 0.246 389 V C 0.662 176.749 176.094 -0.011 0.000 1.068 389 V CA 0.893 63.167 62.300 -0.043 0.000 1.088 389 V CB -0.016 31.792 31.823 -0.025 0.000 0.733 389 V HN 0.880 nan 8.190 nan 0.000 0.468 390 N N 0.062 118.751 118.700 -0.018 0.000 2.578 390 N HA 0.239 4.979 4.740 0.000 0.000 0.282 390 N C -2.736 172.773 175.510 -0.002 0.000 1.119 390 N CA -1.146 51.906 53.050 0.004 0.000 0.948 390 N CB 2.199 40.688 38.487 0.005 0.000 1.546 390 N HN -0.080 nan 8.380 nan 0.000 0.525 391 P HA 0.142 nan 4.420 nan 0.000 0.255 391 P C 0.343 177.646 177.300 0.005 0.000 1.357 391 P CA 0.340 63.445 63.100 0.008 0.000 0.839 391 P CB -0.024 31.695 31.700 0.032 0.000 1.356 392 T N -5.729 108.828 114.554 0.005 0.000 2.975 392 T HA 0.064 4.414 4.350 0.000 0.000 0.257 392 T C 0.828 175.528 174.700 -0.000 0.000 1.003 392 T CA -0.091 62.010 62.100 0.003 0.000 0.932 392 T CB -0.205 68.667 68.868 0.006 0.000 1.087 392 T HN 0.016 nan 8.240 nan 0.000 0.512 393 Q N 2.119 121.918 119.800 -0.001 0.000 2.369 393 Q HA 0.263 4.603 4.340 0.000 0.000 0.247 393 Q C -0.733 175.264 176.000 -0.006 0.000 1.083 393 Q CA 0.025 55.826 55.803 -0.003 0.000 0.905 393 Q CB 0.326 29.062 28.738 -0.004 0.000 1.305 393 Q HN 0.482 nan 8.270 nan 0.000 0.465 394 K N 0.000 120.397 120.400 -0.005 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 394 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543