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 3caa_1_B DATA FIRST_RESID 361 DATA SEQUENCE RTIVRFNRPF LMIIVPTDTQ NIFFMSKVTN PK 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 361 R HA 0.000 nan 4.340 nan 0.000 0.208 361 R C 0.000 176.292 176.300 -0.014 0.000 0.893 361 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 361 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 362 T N 0.551 115.096 114.554 -0.015 0.000 2.780 362 T HA 0.572 4.921 4.350 -0.001 0.000 0.294 362 T C 0.368 175.053 174.700 -0.025 0.000 0.949 362 T CA -0.379 61.709 62.100 -0.021 0.000 1.074 362 T CB 0.754 69.610 68.868 -0.021 0.000 0.910 362 T HN 0.095 nan 8.240 nan 0.000 0.501 363 I N 3.284 123.833 120.570 -0.035 0.000 2.437 363 I HA 0.501 4.671 4.170 -0.001 0.000 0.298 363 I C -0.533 175.541 176.117 -0.070 0.000 0.984 363 I CA -1.312 59.964 61.300 -0.041 0.000 1.214 363 I CB 2.083 40.059 38.000 -0.040 0.000 1.365 363 I HN 0.424 nan 8.210 nan 0.000 0.469 364 V N 6.460 126.326 119.914 -0.080 0.000 2.409 364 V HA 0.428 4.548 4.120 -0.001 0.000 0.290 364 V C -0.274 175.703 176.094 -0.194 0.000 1.017 364 V CA -0.636 61.567 62.300 -0.161 0.000 0.841 364 V CB 1.648 33.410 31.823 -0.102 0.000 1.003 364 V HN 0.685 nan 8.190 nan 0.000 0.426 365 R N 4.569 124.883 120.500 -0.310 0.000 2.435 365 R HA 0.456 4.796 4.340 -0.001 0.000 0.308 365 R C -1.385 174.708 176.300 -0.344 0.000 0.975 365 R CA -0.625 55.342 56.100 -0.222 0.000 0.867 365 R CB 0.828 31.064 30.300 -0.108 0.000 1.171 365 R HN 0.506 nan 8.270 nan 0.000 0.470 366 F N 5.237 125.102 119.950 -0.142 0.000 2.679 366 F HA 0.129 4.655 4.527 -0.001 0.000 0.351 366 F C 0.947 176.728 175.800 -0.032 0.000 1.279 366 F CA -0.480 57.411 58.000 -0.181 0.000 1.227 366 F CB 0.155 38.805 39.000 -0.583 0.000 1.623 366 F HN 0.505 nan 8.300 nan 0.000 0.666 367 N N 1.995 120.746 118.700 0.085 0.000 2.275 367 N HA 0.114 4.854 4.740 -0.001 0.000 0.236 367 N C -0.143 175.442 175.510 0.124 0.000 1.154 367 N CA -0.441 52.675 53.050 0.109 0.000 0.866 367 N CB 0.322 38.840 38.487 0.052 0.000 1.093 367 N HN 0.568 nan 8.380 nan 0.000 0.515 368 R N -1.774 118.838 120.500 0.186 0.000 2.752 368 R HA 0.602 4.942 4.340 -0.001 0.000 0.271 368 R C -3.199 173.277 176.300 0.293 0.000 1.026 368 R CA -1.504 54.699 56.100 0.171 0.000 0.901 368 R CB -0.189 30.165 30.300 0.091 0.000 1.243 368 R HN -0.239 nan 8.270 nan 0.000 0.463 369 P HA -0.031 nan 4.420 nan 0.000 0.263 369 P C -1.243 176.193 177.300 0.226 0.000 1.175 369 P CA 0.473 63.637 63.100 0.106 0.000 0.761 369 P CB 0.066 31.782 31.700 0.027 0.000 0.794 370 F N 0.843 120.860 119.950 0.112 0.000 2.685 370 F HA 0.687 5.214 4.527 -0.000 0.000 0.315 370 F C -1.767 174.087 175.800 0.091 0.000 1.126 370 F CA -1.508 56.579 58.000 0.145 0.000 0.950 370 F CB 0.924 40.111 39.000 0.313 0.000 1.360 370 F HN -0.057 nan 8.300 nan 0.000 0.469 371 L N 2.753 124.162 121.223 0.308 0.000 2.334 371 L HA 0.628 4.967 4.340 -0.001 0.000 0.276 371 L C -0.655 176.369 176.870 0.257 0.000 1.014 371 L CA -0.844 54.101 54.840 0.176 0.000 0.815 371 L CB 1.940 44.074 42.059 0.125 0.000 1.268 371 L HN 0.820 nan 8.230 nan 0.000 0.428 372 M N 4.792 124.492 119.600 0.167 0.000 2.106 372 M HA 0.513 4.993 4.480 -0.001 0.000 0.288 372 M C -1.763 174.610 176.300 0.121 0.000 0.941 372 M CA -0.323 55.071 55.300 0.156 0.000 0.934 372 M CB 1.406 34.116 32.600 0.184 0.000 1.551 372 M HN 0.503 nan 8.290 nan 0.000 0.437 373 I N 6.010 126.635 120.570 0.092 0.000 2.355 373 I HA 0.374 4.543 4.170 -0.001 0.000 0.288 373 I C -0.378 175.777 176.117 0.062 0.000 0.999 373 I CA -0.597 60.751 61.300 0.080 0.000 1.163 373 I CB 1.464 39.491 38.000 0.045 0.000 1.316 373 I HN 0.662 nan 8.210 nan 0.000 0.454 374 I N 7.547 128.184 120.570 0.111 0.000 2.379 374 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 374 I C 0.180 176.250 176.117 -0.078 0.000 1.063 374 I CA -0.217 61.122 61.300 0.064 0.000 1.351 374 I CB 0.801 38.897 38.000 0.160 0.000 1.410 374 I HN 0.395 nan 8.210 nan 0.000 0.505 375 V N 4.856 124.647 119.914 -0.205 0.000 3.155 375 V HA 0.717 4.837 4.120 -0.001 0.000 0.313 375 V C -2.765 172.992 176.094 -0.561 0.000 1.162 375 V CA -2.211 59.828 62.300 -0.436 0.000 1.048 375 V CB 1.325 33.001 31.823 -0.244 0.000 1.092 375 V HN 0.445 nan 8.190 nan 0.000 0.447 376 P HA 0.464 nan 4.420 nan 0.000 0.281 376 P C 0.548 177.748 177.300 -0.167 0.000 1.249 376 P CA -0.235 62.640 63.100 -0.374 0.000 0.810 376 P CB 1.011 32.548 31.700 -0.271 0.000 1.008 377 T N -1.278 113.232 114.554 -0.074 0.000 2.904 377 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 377 T C 0.412 175.091 174.700 -0.035 0.000 1.059 377 T CA 1.317 63.389 62.100 -0.046 0.000 1.137 377 T CB -0.289 68.568 68.868 -0.018 0.000 0.879 377 T HN 0.464 nan 8.240 nan 0.000 0.467 378 D N 1.038 121.423 120.400 -0.024 0.000 2.571 378 D HA 0.207 4.847 4.640 -0.001 0.000 0.239 378 D C -0.294 175.999 176.300 -0.013 0.000 1.267 378 D CA 0.062 54.054 54.000 -0.013 0.000 0.823 378 D CB 0.912 41.712 40.800 0.000 0.000 1.056 378 D HN 0.238 nan 8.370 nan 0.000 0.494 379 T N 0.529 115.065 114.554 -0.030 0.000 2.933 379 T HA 0.219 4.568 4.350 -0.001 0.000 0.305 379 T C -0.543 174.126 174.700 -0.051 0.000 1.092 379 T CA -0.612 61.474 62.100 -0.023 0.000 1.008 379 T CB 2.880 71.750 68.868 0.003 0.000 1.102 379 T HN -0.244 nan 8.240 nan 0.000 0.469 380 Q N 2.973 122.756 119.800 -0.030 0.000 2.369 380 Q HA 0.482 4.821 4.340 -0.001 0.000 0.247 380 Q C -0.380 175.601 176.000 -0.031 0.000 1.083 380 Q CA 0.219 56.001 55.803 -0.035 0.000 0.905 380 Q CB -0.003 28.726 28.738 -0.015 0.000 1.305 380 Q HN 0.520 nan 8.270 nan 0.000 0.465 381 N N 2.987 121.643 118.700 -0.073 0.000 3.116 381 N HA 0.486 5.226 4.740 -0.001 0.000 0.244 381 N C -1.734 173.715 175.510 -0.101 0.000 1.485 381 N CA -0.502 52.522 53.050 -0.042 0.000 0.884 381 N CB 1.191 39.698 38.487 0.034 0.000 1.415 381 N HN 0.478 nan 8.380 nan 0.000 0.524 382 I N 2.133 122.706 120.570 0.005 0.000 2.478 382 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 382 I C 0.066 176.336 176.117 0.256 0.000 1.042 382 I CA -0.495 60.826 61.300 0.035 0.000 1.067 382 I CB 1.501 39.527 38.000 0.043 0.000 1.233 382 I HN 0.415 nan 8.210 nan 0.000 0.431 383 F N 4.682 124.692 119.950 0.101 0.000 2.437 383 F HA 0.316 4.842 4.527 -0.001 0.000 0.288 383 F C 0.377 176.333 175.800 0.261 0.000 1.085 383 F CA 0.018 58.104 58.000 0.143 0.000 1.430 383 F CB 0.055 39.133 39.000 0.129 0.000 1.120 383 F HN 0.187 nan 8.300 nan 0.000 0.556 384 F N -0.428 119.649 119.950 0.211 0.000 2.628 384 F HA 0.509 5.037 4.527 0.001 0.000 0.309 384 F C -0.770 175.069 175.800 0.065 0.000 1.108 384 F CA -1.349 56.719 58.000 0.114 0.000 0.971 384 F CB 1.785 40.853 39.000 0.114 0.000 1.279 384 F HN -0.215 nan 8.300 nan 0.000 0.441 385 M N 3.814 123.371 119.600 -0.071 0.000 2.501 385 M HA 0.785 5.265 4.480 -0.001 0.000 0.293 385 M C -1.626 174.638 176.300 -0.061 0.000 1.192 385 M CA -0.198 55.087 55.300 -0.025 0.000 0.886 385 M CB 2.131 34.691 32.600 -0.067 0.000 1.710 385 M HN 0.390 nan 8.290 nan 0.000 0.457 386 S N 2.403 118.108 115.700 0.009 0.000 2.580 386 S HA 0.585 5.054 4.470 -0.001 0.000 0.281 386 S C -2.197 172.385 174.600 -0.029 0.000 1.129 386 S CA -0.899 57.299 58.200 -0.003 0.000 0.862 386 S CB 1.103 64.350 63.200 0.077 0.000 1.090 386 S HN 0.901 nan 8.310 nan 0.000 0.451 387 K N 3.078 123.430 120.400 -0.080 0.000 2.426 387 K HA 0.721 5.041 4.320 -0.001 0.000 0.254 387 K C -1.668 174.794 176.600 -0.231 0.000 0.936 387 K CA -0.653 55.549 56.287 -0.141 0.000 0.801 387 K CB 1.558 34.003 32.500 -0.092 0.000 1.139 387 K HN 0.404 nan 8.250 nan 0.000 0.424 388 V N 4.422 124.060 119.914 -0.460 0.000 2.293 388 V HA 0.134 4.254 4.120 -0.001 0.000 0.275 388 V C 1.067 176.913 176.094 -0.414 0.000 1.021 388 V CA -0.460 61.529 62.300 -0.518 0.000 0.815 388 V CB 0.609 31.850 31.823 -0.970 0.000 1.025 388 V HN 1.057 nan 8.190 nan 0.000 0.448 389 T N 0.173 114.606 114.554 -0.203 0.000 3.031 389 T HA 0.108 4.458 4.350 -0.001 0.000 0.254 389 T C 0.739 175.400 174.700 -0.066 0.000 1.060 389 T CA 0.385 62.420 62.100 -0.109 0.000 1.135 389 T CB 0.075 68.904 68.868 -0.064 0.000 0.896 389 T HN 0.468 nan 8.240 nan 0.000 0.472 390 N N 1.321 119.979 118.700 -0.069 0.000 2.571 390 N HA 0.390 5.130 4.740 -0.001 0.000 0.286 390 N C -2.756 172.741 175.510 -0.021 0.000 1.138 390 N CA -1.815 51.220 53.050 -0.025 0.000 0.859 390 N CB 1.886 40.365 38.487 -0.013 0.000 1.414 390 N HN -0.153 nan 8.380 nan 0.000 0.529 391 P HA -0.058 nan 4.420 nan 0.000 0.226 391 P C -0.359 176.957 177.300 0.027 0.000 1.146 391 P CA 1.177 64.297 63.100 0.032 0.000 0.773 391 P CB 0.266 32.021 31.700 0.092 0.000 0.772 392 K N 0.000 120.412 120.400 0.020 0.000 0.000 392 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 392 K CA 0.000 56.297 56.287 0.018 0.000 0.000 392 K CB 0.000 32.512 32.500 0.019 0.000 0.000 392 K HN 0.000 nan 8.250 nan 0.000 0.000