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 2i3t_1_F DATA FIRST_RESID 353 DATA SEQUENCE MKPEKIDCNF KLIYCEXXXX XXXXLEFSLE EVLAISRNVY KRV 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 353 M HA 0.000 nan 4.480 nan 0.000 0.227 353 M C 0.000 176.296 176.300 -0.006 0.000 1.140 353 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 353 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 354 K N 2.666 123.062 120.400 -0.006 0.000 2.436 354 K HA 0.543 4.863 4.320 0.000 0.000 0.275 354 K C -1.658 174.936 176.600 -0.011 0.000 0.999 354 K CA -0.341 55.941 56.287 -0.009 0.000 0.980 354 K CB -0.052 32.444 32.500 -0.008 0.000 0.919 354 K HN 0.413 nan 8.250 nan 0.000 0.484 355 P HA -0.153 nan 4.420 nan 0.000 0.268 355 P C -0.735 176.552 177.300 -0.021 0.000 1.189 355 P CA 0.125 63.213 63.100 -0.020 0.000 0.771 355 P CB 0.576 32.262 31.700 -0.024 0.000 0.822 356 E N 1.428 121.612 120.200 -0.027 0.000 2.156 356 E HA 0.247 4.598 4.350 0.000 0.000 0.279 356 E C -0.740 175.833 176.600 -0.046 0.000 0.965 356 E CA -0.771 55.613 56.400 -0.027 0.000 0.789 356 E CB 0.973 30.662 29.700 -0.019 0.000 1.098 356 E HN 0.369 nan 8.360 nan 0.000 0.397 357 K N 5.116 125.492 120.400 -0.040 0.000 2.345 357 K HA 0.340 4.660 4.320 0.000 0.000 0.255 357 K C -1.166 175.413 176.600 -0.034 0.000 0.934 357 K CA -0.794 55.458 56.287 -0.058 0.000 0.801 357 K CB 0.947 33.419 32.500 -0.046 0.000 1.137 357 K HN 0.384 nan 8.250 nan 0.000 0.424 358 I N 2.738 123.279 120.570 -0.048 0.000 2.385 358 I HA 0.071 4.241 4.170 0.000 0.000 0.294 358 I C 0.361 176.508 176.117 0.049 0.000 0.988 358 I CA -0.314 61.004 61.300 0.030 0.000 1.265 358 I CB 1.380 39.449 38.000 0.116 0.000 1.388 358 I HN 0.602 nan 8.210 nan 0.000 0.480 359 D N 4.813 125.252 120.400 0.065 0.000 2.982 359 D HA 0.113 4.753 4.640 0.000 0.000 0.238 359 D C -0.999 175.353 176.300 0.087 0.000 1.168 359 D CA 0.207 54.242 54.000 0.058 0.000 0.947 359 D CB -0.115 40.710 40.800 0.042 0.000 1.147 359 D HN 0.516 nan 8.370 nan 0.000 0.450 360 C N 2.234 121.615 119.300 0.135 0.000 2.871 360 C HA 0.428 4.888 4.460 0.000 0.000 0.378 360 C C -0.744 174.403 174.990 0.261 0.000 1.052 360 C CA -1.242 57.885 59.018 0.183 0.000 1.250 360 C CB 0.645 28.517 27.740 0.222 0.000 1.689 360 C HN 0.391 nan 8.230 nan 0.000 0.506 361 N N 3.597 122.412 118.700 0.191 0.000 2.475 361 N HA 0.206 4.946 4.740 0.000 0.000 0.267 361 N C 0.419 176.145 175.510 0.360 0.000 1.169 361 N CA -0.123 53.051 53.050 0.206 0.000 0.947 361 N CB 0.326 38.882 38.487 0.116 0.000 1.061 361 N HN 0.680 nan 8.380 nan 0.000 0.466 362 F N 2.495 122.501 119.950 0.093 0.000 2.456 362 F HA 0.128 4.655 4.527 0.000 0.000 0.298 362 F C 1.930 177.831 175.800 0.168 0.000 1.104 362 F CA 0.448 58.552 58.000 0.174 0.000 1.435 362 F CB 0.053 39.163 39.000 0.184 0.000 1.078 362 F HN 0.473 nan 8.300 nan 0.000 0.546 363 K N 0.212 120.777 120.400 0.274 0.000 2.283 363 K HA -0.017 4.303 4.320 0.000 0.000 0.202 363 K C 2.142 178.825 176.600 0.137 0.000 1.048 363 K CA 0.638 57.035 56.287 0.183 0.000 0.948 363 K CB -0.525 32.050 32.500 0.126 0.000 0.742 363 K HN 0.336 nan 8.250 nan 0.000 0.458 364 L N 0.468 121.757 121.223 0.111 0.000 2.068 364 L HA -0.028 4.312 4.340 0.000 0.000 0.204 364 L C 2.284 179.179 176.870 0.042 0.000 1.076 364 L CA 0.865 55.736 54.840 0.053 0.000 0.753 364 L CB -0.341 41.732 42.059 0.024 0.000 0.910 364 L HN 0.094 nan 8.230 nan 0.000 0.439 365 I N -4.228 116.319 120.570 -0.040 0.000 2.703 365 I HA -0.056 4.114 4.170 0.000 0.000 0.259 365 I C 0.142 176.035 176.117 -0.372 0.000 1.151 365 I CA 0.340 61.508 61.300 -0.221 0.000 1.470 365 I CB -0.119 37.602 38.000 -0.465 0.000 1.112 365 I HN -0.104 nan 8.210 nan 0.000 0.437 366 Y N 0.689 120.956 120.300 -0.054 0.000 2.335 366 Y HA 0.506 5.056 4.550 0.000 0.000 0.338 366 Y C 0.319 176.227 175.900 0.014 0.000 0.977 366 Y CA -0.900 57.156 58.100 -0.072 0.000 1.114 366 Y CB 1.562 39.960 38.460 -0.104 0.000 1.182 366 Y HN 0.141 nan 8.280 nan 0.000 0.463 367 C N 0.026 119.405 119.300 0.132 0.000 3.911 367 C HA 0.256 4.717 4.460 0.000 0.000 0.140 367 C C 0.650 175.690 174.990 0.083 0.000 2.815 367 C CA -0.803 58.292 59.018 0.129 0.000 1.876 367 C CB 0.210 28.070 27.740 0.199 0.000 3.563 367 C HN 0.803 nan 8.230 nan 0.000 0.435 378 E N 3.426 123.371 120.200 -0.425 0.000 2.283 378 E HA 0.573 4.923 4.350 0.000 0.000 0.271 378 E C -1.500 174.591 176.600 -0.848 0.000 1.031 378 E CA -0.438 55.633 56.400 -0.548 0.000 0.868 378 E CB 1.865 31.361 29.700 -0.340 0.000 1.094 378 E HN 0.377 nan 8.360 nan 0.000 0.401 379 F N 1.022 120.810 119.950 -0.270 0.000 2.617 379 F HA 0.106 4.633 4.527 0.000 0.000 0.325 379 F C 0.545 176.186 175.800 -0.265 0.000 1.179 379 F CA -0.937 56.919 58.000 -0.239 0.000 0.965 379 F CB 1.667 40.522 39.000 -0.241 0.000 1.232 379 F HN 0.384 nan 8.300 nan 0.000 0.461 380 S N 3.009 118.704 115.700 -0.010 0.000 2.598 380 S HA 0.222 4.692 4.470 0.000 0.000 0.256 380 S C 1.187 175.746 174.600 -0.068 0.000 1.350 380 S CA -0.664 57.497 58.200 -0.065 0.000 0.984 380 S CB 0.677 63.857 63.200 -0.034 0.000 0.930 380 S HN 0.685 nan 8.310 nan 0.000 0.577 381 L N 0.587 121.769 121.223 -0.069 0.000 2.093 381 L HA -0.083 4.257 4.340 0.000 0.000 0.208 381 L C 2.677 179.508 176.870 -0.064 0.000 1.085 381 L CA 1.356 56.158 54.840 -0.062 0.000 0.755 381 L CB -0.911 41.122 42.059 -0.042 0.000 0.904 381 L HN 0.762 nan 8.230 nan 0.000 0.435 382 E N 0.455 120.625 120.200 -0.050 0.000 2.216 382 E HA -0.166 4.184 4.350 0.000 0.000 0.192 382 E C 1.649 178.207 176.600 -0.070 0.000 0.988 382 E CA 0.658 57.032 56.400 -0.043 0.000 0.834 382 E CB -0.181 29.509 29.700 -0.016 0.000 0.772 382 E HN 0.585 nan 8.360 nan 0.000 0.479 383 E N 1.050 121.191 120.200 -0.098 0.000 2.072 383 E HA -0.097 4.253 4.350 0.000 0.000 0.191 383 E C 2.273 178.630 176.600 -0.405 0.000 0.985 383 E CA 1.103 57.367 56.400 -0.226 0.000 0.801 383 E CB 0.081 29.673 29.700 -0.180 0.000 0.750 383 E HN 0.047 nan 8.360 nan 0.000 0.452 384 V N 1.950 121.683 119.914 -0.301 0.000 2.332 384 V HA -0.267 3.853 4.120 0.000 0.000 0.248 384 V C 2.372 178.340 176.094 -0.211 0.000 1.055 384 V CA 1.362 63.482 62.300 -0.299 0.000 1.038 384 V CB -0.466 31.248 31.823 -0.182 0.000 0.651 384 V HN 0.358 nan 8.190 nan 0.000 0.450 385 L N -0.020 121.121 121.223 -0.137 0.000 2.083 385 L HA -0.199 4.141 4.340 0.000 0.000 0.209 385 L C 2.611 179.435 176.870 -0.077 0.000 1.083 385 L CA 1.996 56.785 54.840 -0.085 0.000 0.752 385 L CB -0.636 41.391 42.059 -0.054 0.000 0.899 385 L HN 0.412 nan 8.230 nan 0.000 0.433 386 A N 0.182 122.951 122.820 -0.084 0.000 1.902 386 A HA -0.208 4.112 4.320 0.000 0.000 0.217 386 A C 2.052 179.619 177.584 -0.027 0.000 1.181 386 A CA 1.617 53.643 52.037 -0.017 0.000 0.623 386 A CB -0.562 18.480 19.000 0.071 0.000 0.818 386 A HN 0.485 nan 8.150 nan 0.000 0.443 387 I N -0.956 119.521 120.570 -0.155 0.000 2.353 387 I HA -0.165 4.005 4.170 0.000 0.000 0.248 387 I C 2.747 178.803 176.117 -0.101 0.000 1.119 387 I CA 1.240 62.449 61.300 -0.152 0.000 1.417 387 I CB -0.363 37.424 38.000 -0.356 0.000 1.078 387 I HN 0.395 nan 8.210 nan 0.000 0.421 388 S N 0.854 116.491 115.700 -0.105 0.000 2.365 388 S HA -0.118 4.353 4.470 0.000 0.000 0.225 388 S C 1.437 176.012 174.600 -0.042 0.000 1.039 388 S CA 1.194 59.352 58.200 -0.070 0.000 1.033 388 S CB 0.011 63.172 63.200 -0.064 0.000 0.887 388 S HN 0.282 nan 8.310 nan 0.000 0.447 389 R N 0.053 120.534 120.500 -0.032 0.000 2.523 389 R HA 0.341 4.681 4.340 0.000 0.000 0.229 389 R C -0.267 176.029 176.300 -0.008 0.000 1.265 389 R CA -0.401 55.690 56.100 -0.016 0.000 1.081 389 R CB -0.044 30.251 30.300 -0.009 0.000 1.540 389 R HN 0.132 nan 8.270 nan 0.000 0.560 390 N N -0.141 118.560 118.700 0.002 0.000 2.635 390 N HA 0.138 4.878 4.740 0.000 0.000 0.307 390 N C -0.538 174.986 175.510 0.023 0.000 1.433 390 N CA -0.063 52.993 53.050 0.011 0.000 0.973 390 N CB 0.648 39.138 38.487 0.004 0.000 1.304 390 N HN 0.207 nan 8.380 nan 0.000 0.507 391 V N 0.354 120.291 119.914 0.039 0.000 3.319 391 V HA 0.081 4.201 4.120 0.000 0.000 0.317 391 V C 0.985 177.136 176.094 0.095 0.000 1.411 391 V CA -0.165 62.163 62.300 0.047 0.000 1.112 391 V CB -0.928 30.915 31.823 0.034 0.000 1.031 391 V HN 0.382 nan 8.190 nan 0.000 0.448 392 Y N 1.868 122.141 120.300 -0.045 0.000 2.153 392 Y HA 0.166 4.716 4.550 0.000 0.000 0.289 392 Y C 1.356 177.238 175.900 -0.031 0.000 1.119 392 Y CA 1.045 59.117 58.100 -0.048 0.000 1.116 392 Y CB 0.277 38.685 38.460 -0.087 0.000 1.004 392 Y HN 0.052 nan 8.280 nan 0.000 0.501 393 K N 1.986 122.323 120.400 -0.105 0.000 2.144 393 K HA 0.190 4.510 4.320 0.000 0.000 0.270 393 K C -0.000 176.540 176.600 -0.100 0.000 1.005 393 K CA -0.465 55.709 56.287 -0.188 0.000 0.932 393 K CB 1.028 33.469 32.500 -0.099 0.000 1.021 393 K HN 0.256 nan 8.250 nan 0.000 0.462 394 R N 0.384 120.821 120.500 -0.104 0.000 2.861 394 R HA 0.121 4.461 4.340 0.000 0.000 0.268 394 R C 0.112 176.388 176.300 -0.040 0.000 1.027 394 R CA 0.203 56.265 56.100 -0.063 0.000 1.163 394 R CB 0.248 30.511 30.300 -0.061 0.000 1.060 394 R HN 0.415 nan 8.270 nan 0.000 0.483 395 V N 0.000 119.897 119.914 -0.028 0.000 2.409 395 V HA 0.000 4.120 4.120 0.000 0.000 0.244 395 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 395 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556