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 3kz5_1_B DATA FIRST_RESID 272 DATA SEQUENCE SHMSSRHQFA PGATVLYKGD KMVLNLDXRS RVPTECIEKI EAILKELE 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 272 S HA 0.000 nan 4.470 nan 0.000 0.327 272 S C 0.000 174.661 174.600 0.101 0.000 1.055 272 S CA 0.000 58.260 58.200 0.100 0.000 1.107 272 S CB 0.000 63.254 63.200 0.090 0.000 0.593 273 H N 2.194 121.271 119.070 0.012 0.000 2.559 273 H HA 0.364 4.919 4.556 -0.002 0.000 0.273 273 H C 1.048 176.385 175.328 0.014 0.000 1.000 273 H CA 0.537 56.592 56.048 0.011 0.000 1.195 273 H CB -0.479 29.287 29.762 0.008 0.000 1.368 273 H HN 0.451 nan 8.280 nan 0.000 0.592 274 M N 1.596 120.944 119.600 -0.419 0.000 2.723 274 M HA 0.196 4.675 4.480 -0.002 0.000 0.270 274 M C -0.289 175.945 176.300 -0.110 0.000 1.282 274 M CA -0.145 54.971 55.300 -0.307 0.000 0.995 274 M CB 0.130 32.510 32.600 -0.367 0.000 1.430 274 M HN 0.342 nan 8.290 nan 0.000 0.477 275 S N -1.777 113.897 115.700 -0.043 0.000 2.627 275 S HA 0.603 5.071 4.470 -0.002 0.000 0.268 275 S C -0.903 173.729 174.600 0.053 0.000 1.130 275 S CA -0.907 57.305 58.200 0.020 0.000 0.819 275 S CB 1.940 65.152 63.200 0.021 0.000 1.100 275 S HN 0.082 nan 8.310 nan 0.000 0.465 276 S N 0.103 115.869 115.700 0.110 0.000 2.536 276 S HA 0.734 5.202 4.470 -0.002 0.000 0.287 276 S C -1.079 173.613 174.600 0.154 0.000 1.101 276 S CA -0.902 57.375 58.200 0.129 0.000 0.950 276 S CB 1.492 64.779 63.200 0.146 0.000 1.056 276 S HN 0.664 nan 8.310 nan 0.000 0.481 277 R N 1.511 122.077 120.500 0.110 0.000 2.532 277 R HA 0.527 4.865 4.340 -0.002 0.000 0.297 277 R C -1.491 174.859 176.300 0.083 0.000 0.984 277 R CA -0.680 55.464 56.100 0.073 0.000 0.884 277 R CB 1.717 32.033 30.300 0.025 0.000 1.182 277 R HN 0.751 nan 8.270 nan 0.000 0.442 278 H N 0.887 119.900 119.070 -0.096 0.000 2.865 278 H HA 0.162 4.717 4.556 -0.002 0.000 0.362 278 H C -1.484 173.637 175.328 -0.345 0.000 1.114 278 H CA -0.481 55.430 56.048 -0.229 0.000 1.208 278 H CB 2.056 31.635 29.762 -0.305 0.000 1.727 278 H HN 0.432 nan 8.280 nan 0.000 0.534 279 Q N 4.903 124.204 119.800 -0.831 0.000 2.347 279 Q HA 0.230 4.568 4.340 -0.002 0.000 0.262 279 Q C -0.466 175.148 176.000 -0.643 0.000 0.980 279 Q CA -0.571 54.908 55.803 -0.539 0.000 0.867 279 Q CB 0.666 29.221 28.738 -0.305 0.000 1.242 279 Q HN 0.741 nan 8.270 nan 0.000 0.453 280 F N 2.154 122.060 119.950 -0.075 0.000 2.335 280 F HA 0.333 4.861 4.527 0.001 0.000 0.296 280 F C 0.958 176.754 175.800 -0.007 0.000 1.091 280 F CA 0.625 58.639 58.000 0.024 0.000 1.399 280 F CB 0.657 39.709 39.000 0.088 0.000 1.067 280 F HN 0.588 nan 8.300 nan 0.000 0.520 281 A N -1.428 121.483 122.820 0.153 0.000 2.566 281 A HA 0.564 4.883 4.320 -0.002 0.000 0.290 281 A C -2.839 174.772 177.584 0.045 0.000 1.071 281 A CA -1.407 50.678 52.037 0.079 0.000 0.658 281 A CB 0.051 19.106 19.000 0.092 0.000 1.285 281 A HN -0.232 nan 8.150 nan 0.000 0.427 282 P HA 0.374 nan 4.420 nan 0.000 0.267 282 P C 0.974 178.287 177.300 0.023 0.000 1.205 282 P CA 2.154 65.260 63.100 0.011 0.000 0.765 282 P CB 0.707 32.410 31.700 0.006 0.000 0.828 283 G N 2.041 110.852 108.800 0.020 0.000 2.179 283 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.260 283 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.260 283 G C 0.211 175.138 174.900 0.044 0.000 0.977 283 G CA 0.007 45.122 45.100 0.025 0.000 0.641 283 G HN 0.874 nan 8.290 nan 0.000 0.533 284 A N 0.393 123.259 122.820 0.077 0.000 2.522 284 A HA 0.851 5.169 4.320 -0.002 0.000 0.285 284 A C 0.053 177.763 177.584 0.210 0.000 1.198 284 A CA 0.745 52.866 52.037 0.139 0.000 0.742 284 A CB 0.944 20.041 19.000 0.162 0.000 1.176 284 A HN 1.710 nan 8.150 nan 0.000 0.444 285 T N -1.394 113.249 114.554 0.150 0.000 2.906 285 T HA 0.768 5.117 4.350 -0.002 0.000 0.295 285 T C -0.935 173.829 174.700 0.108 0.000 1.061 285 T CA -0.810 61.347 62.100 0.096 0.000 1.000 285 T CB 1.610 70.478 68.868 0.001 0.000 1.103 285 T HN 1.374 nan 8.240 nan 0.000 0.486 286 V N 2.096 122.053 119.914 0.072 0.000 2.876 286 V HA 0.855 4.973 4.120 -0.002 0.000 0.312 286 V C -1.656 174.369 176.094 -0.115 0.000 1.085 286 V CA -1.159 61.122 62.300 -0.031 0.000 0.945 286 V CB 1.878 33.700 31.823 -0.001 0.000 1.017 286 V HN 1.086 nan 8.190 nan 0.000 0.428 287 L N 6.267 127.368 121.223 -0.203 0.000 2.356 287 L HA 0.682 5.021 4.340 -0.002 0.000 0.277 287 L C -1.806 174.932 176.870 -0.220 0.000 0.996 287 L CA -0.033 54.734 54.840 -0.122 0.000 0.822 287 L CB 1.741 43.765 42.059 -0.057 0.000 1.256 287 L HN 0.661 nan 8.230 nan 0.000 0.413 288 Y N 4.272 124.587 120.300 0.026 0.000 2.341 288 Y HA 0.662 5.210 4.550 -0.003 0.000 0.338 288 Y C -0.201 175.699 175.900 0.000 0.000 0.965 288 Y CA -0.463 57.647 58.100 0.017 0.000 1.108 288 Y CB 1.865 40.335 38.460 0.016 0.000 1.180 288 Y HN 0.549 nan 8.280 nan 0.000 0.458 289 K N 2.581 123.066 120.400 0.143 0.000 2.616 289 K HA 0.529 4.848 4.320 -0.002 0.000 0.255 289 K C 0.208 176.837 176.600 0.050 0.000 0.995 289 K CA 0.225 56.551 56.287 0.065 0.000 0.860 289 K CB 1.123 33.640 32.500 0.029 0.000 1.264 289 K HN 0.835 nan 8.250 nan 0.000 0.451 290 G N 3.409 112.227 108.800 0.030 0.000 2.556 290 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.283 290 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.283 290 G C 0.158 175.083 174.900 0.041 0.000 1.177 290 G CA 0.438 45.551 45.100 0.021 0.000 0.978 290 G HN 0.714 nan 8.290 nan 0.000 0.554 291 D N 1.315 121.738 120.400 0.038 0.000 2.339 291 D HA 0.160 4.799 4.640 -0.002 0.000 0.217 291 D C 0.879 177.221 176.300 0.070 0.000 1.050 291 D CA 0.597 54.627 54.000 0.049 0.000 0.856 291 D CB 0.202 41.021 40.800 0.031 0.000 0.922 291 D HN 0.179 nan 8.370 nan 0.000 0.518 292 K N 0.854 121.293 120.400 0.065 0.000 2.205 292 K HA 0.313 4.632 4.320 -0.002 0.000 0.279 292 K C 0.007 176.647 176.600 0.065 0.000 1.027 292 K CA -0.057 56.262 56.287 0.052 0.000 0.932 292 K CB 1.521 34.035 32.500 0.023 0.000 1.032 292 K HN -0.025 nan 8.250 nan 0.000 0.466 293 M N 3.499 123.110 119.600 0.019 0.000 2.181 293 M HA 0.371 4.850 4.480 -0.002 0.000 0.323 293 M C -1.514 174.707 176.300 -0.131 0.000 1.004 293 M CA -0.827 54.404 55.300 -0.116 0.000 0.941 293 M CB 1.083 33.661 32.600 -0.036 0.000 1.579 293 M HN 0.237 nan 8.290 nan 0.000 0.427 294 V N 6.138 125.943 119.914 -0.182 0.000 2.350 294 V HA 0.436 4.554 4.120 -0.002 0.000 0.285 294 V C -0.867 175.162 176.094 -0.109 0.000 1.014 294 V CA -0.741 61.497 62.300 -0.104 0.000 0.831 294 V CB 1.407 33.188 31.823 -0.070 0.000 1.000 294 V HN 0.785 nan 8.190 nan 0.000 0.433 295 L N 5.590 126.772 121.223 -0.067 0.000 2.287 295 L HA 0.607 4.945 4.340 -0.002 0.000 0.287 295 L C -0.295 176.569 176.870 -0.010 0.000 1.022 295 L CA 0.097 54.918 54.840 -0.031 0.000 0.814 295 L CB 1.344 43.388 42.059 -0.025 0.000 1.217 295 L HN 0.603 nan 8.230 nan 0.000 0.420 296 N N 5.169 123.874 118.700 0.009 0.000 2.424 296 N HA 0.645 5.383 4.740 -0.002 0.000 0.271 296 N C -1.441 174.082 175.510 0.022 0.000 0.985 296 N CA -0.227 52.828 53.050 0.009 0.000 0.921 296 N CB 1.362 39.852 38.487 0.005 0.000 1.149 296 N HN 0.505 nan 8.380 nan 0.000 0.492 297 L N 1.499 122.729 121.223 0.012 0.000 2.349 297 L HA 0.480 4.819 4.340 -0.002 0.000 0.278 297 L C -0.341 176.534 176.870 0.008 0.000 0.996 297 L CA -0.843 54.005 54.840 0.013 0.000 0.825 297 L CB 1.555 43.616 42.059 0.003 0.000 1.243 297 L HN 0.485 nan 8.230 nan 0.000 0.412 301 S N 0.119 115.821 115.700 0.002 0.000 2.558 301 S HA 0.124 4.592 4.470 -0.002 0.000 0.217 301 S C 1.525 176.128 174.600 0.004 0.000 0.975 301 S CA 0.152 58.353 58.200 0.002 0.000 0.912 301 S CB 0.237 63.438 63.200 0.002 0.000 0.776 301 S HN 0.226 nan 8.310 nan 0.000 0.526 302 R N -0.176 120.327 120.500 0.005 0.000 2.435 302 R HA 0.357 4.695 4.340 -0.002 0.000 0.221 302 R C -0.609 175.698 176.300 0.011 0.000 0.885 302 R CA 0.100 56.204 56.100 0.008 0.000 1.018 302 R CB 0.851 31.157 30.300 0.009 0.000 1.259 302 R HN 0.251 nan 8.270 nan 0.000 0.597 303 V N 3.624 123.543 119.914 0.010 0.000 2.509 303 V HA 0.238 4.357 4.120 -0.002 0.000 0.284 303 V C -2.167 173.929 176.094 0.004 0.000 1.047 303 V CA -1.997 60.309 62.300 0.010 0.000 0.952 303 V CB 1.365 33.193 31.823 0.008 0.000 0.988 303 V HN -0.010 nan 8.190 nan 0.000 0.469 304 P HA 0.045 nan 4.420 nan 0.000 0.265 304 P C 1.064 178.362 177.300 -0.004 0.000 1.187 304 P CA 0.355 63.455 63.100 -0.000 0.000 0.766 304 P CB 0.420 32.120 31.700 0.000 0.000 0.820 305 T N 1.571 116.123 114.554 -0.004 0.000 2.720 305 T HA -0.179 4.169 4.350 -0.002 0.000 0.268 305 T C 1.306 176.001 174.700 -0.008 0.000 1.037 305 T CA 1.706 63.803 62.100 -0.005 0.000 1.144 305 T CB -0.435 68.430 68.868 -0.004 0.000 0.864 305 T HN 0.534 nan 8.240 nan 0.000 0.444 306 E N 0.594 120.789 120.200 -0.008 0.000 2.070 306 E HA -0.131 4.217 4.350 -0.002 0.000 0.197 306 E C 2.397 178.988 176.600 -0.015 0.000 1.004 306 E CA 1.054 57.447 56.400 -0.010 0.000 0.805 306 E CB -1.102 28.593 29.700 -0.008 0.000 0.744 306 E HN 0.537 nan 8.360 nan 0.000 0.451 307 C N 0.697 119.986 119.300 -0.018 0.000 2.413 307 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 307 C C 2.357 177.330 174.990 -0.029 0.000 1.228 307 C CA 0.632 59.633 59.018 -0.028 0.000 1.731 307 C CB -0.940 26.782 27.740 -0.030 0.000 2.042 307 C HN 0.352 nan 8.230 nan 0.000 0.468 308 I N 0.798 121.355 120.570 -0.022 0.000 2.226 308 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 308 I C 2.489 178.595 176.117 -0.018 0.000 1.100 308 I CA 1.754 63.043 61.300 -0.020 0.000 1.374 308 I CB -1.778 36.214 38.000 -0.013 0.000 1.057 308 I HN 0.456 nan 8.210 nan 0.000 0.413 309 E N 1.094 121.285 120.200 -0.015 0.000 2.110 309 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 309 E C 2.188 178.778 176.600 -0.016 0.000 0.988 309 E CA 1.208 57.600 56.400 -0.013 0.000 0.804 309 E CB 0.027 29.720 29.700 -0.011 0.000 0.745 309 E HN 0.358 nan 8.360 nan 0.000 0.458 310 K N -0.190 120.198 120.400 -0.019 0.000 2.097 310 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 310 K C 2.057 178.643 176.600 -0.024 0.000 1.050 310 K CA 1.093 57.367 56.287 -0.021 0.000 0.938 310 K CB -0.061 32.425 32.500 -0.025 0.000 0.718 310 K HN 0.180 nan 8.250 nan 0.000 0.442 311 I N 0.826 121.379 120.570 -0.028 0.000 2.252 311 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 311 I C 2.501 178.605 176.117 -0.021 0.000 1.102 311 I CA 1.194 62.477 61.300 -0.029 0.000 1.385 311 I CB -0.168 37.810 38.000 -0.037 0.000 1.064 311 I HN 0.205 nan 8.210 nan 0.000 0.414 312 E N 1.609 121.799 120.200 -0.017 0.000 2.110 312 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 312 E C 2.140 178.733 176.600 -0.011 0.000 0.988 312 E CA 1.504 57.897 56.400 -0.013 0.000 0.804 312 E CB -0.057 29.637 29.700 -0.011 0.000 0.745 312 E HN 0.427 nan 8.360 nan 0.000 0.458 313 A N 0.560 123.373 122.820 -0.012 0.000 1.933 313 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 313 A C 2.243 179.821 177.584 -0.010 0.000 1.175 313 A CA 1.433 53.464 52.037 -0.010 0.000 0.628 313 A CB -0.611 18.383 19.000 -0.010 0.000 0.814 313 A HN 0.379 nan 8.150 nan 0.000 0.444 314 I N -0.384 120.179 120.570 -0.012 0.000 2.252 314 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 314 I C 2.307 178.419 176.117 -0.008 0.000 1.102 314 I CA 1.012 62.305 61.300 -0.011 0.000 1.385 314 I CB -0.266 37.726 38.000 -0.013 0.000 1.064 314 I HN 0.286 nan 8.210 nan 0.000 0.414 315 L N 0.876 122.094 121.223 -0.009 0.000 2.083 315 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 315 L C 2.647 179.514 176.870 -0.006 0.000 1.083 315 L CA 1.441 56.277 54.840 -0.007 0.000 0.752 315 L CB -0.682 41.372 42.059 -0.008 0.000 0.899 315 L HN 0.313 nan 8.230 nan 0.000 0.433 316 K N 0.825 121.221 120.400 -0.006 0.000 2.057 316 K HA -0.212 4.106 4.320 -0.002 0.000 0.206 316 K C 1.788 178.386 176.600 -0.004 0.000 1.050 316 K CA 1.645 57.929 56.287 -0.005 0.000 0.935 316 K CB -0.509 31.988 32.500 -0.005 0.000 0.715 316 K HN 0.483 nan 8.250 nan 0.000 0.439 317 E N 1.685 121.882 120.200 -0.005 0.000 2.268 317 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 317 E C 2.105 178.703 176.600 -0.003 0.000 0.995 317 E CA 0.610 57.008 56.400 -0.004 0.000 0.836 317 E CB -0.290 29.407 29.700 -0.004 0.000 0.763 317 E HN 0.335 nan 8.360 nan 0.000 0.491 318 L N 1.038 122.260 121.223 -0.003 0.000 2.156 318 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 318 L C 1.483 178.352 176.870 -0.002 0.000 1.095 318 L CA 0.752 55.590 54.840 -0.002 0.000 0.770 318 L CB -0.144 41.914 42.059 -0.002 0.000 0.914 318 L HN 0.229 nan 8.230 nan 0.000 0.439 319 E N 0.000 120.199 120.200 -0.002 0.000 2.725 319 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 319 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 319 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440