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_H 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 0.000 176.297 176.300 -0.005 0.000 1.140 353 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 353 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 354 K N 3.808 124.204 120.400 -0.006 0.000 2.298 354 K HA 0.331 4.651 4.320 -0.001 0.000 0.280 354 K C -2.105 174.489 176.600 -0.010 0.000 1.032 354 K CA -1.291 54.991 56.287 -0.008 0.000 0.958 354 K CB 0.188 32.684 32.500 -0.007 0.000 0.978 354 K HN 0.179 nan 8.250 nan 0.000 0.472 355 P HA -0.120 nan 4.420 nan 0.000 0.266 355 P C -0.519 176.768 177.300 -0.020 0.000 1.186 355 P CA 0.219 63.308 63.100 -0.017 0.000 0.767 355 P CB 0.598 32.285 31.700 -0.021 0.000 0.820 356 E N 1.560 121.745 120.200 -0.024 0.000 2.343 356 E HA 0.149 4.498 4.350 -0.001 0.000 0.269 356 E C -0.278 176.296 176.600 -0.043 0.000 1.047 356 E CA -0.321 56.063 56.400 -0.026 0.000 0.874 356 E CB 0.634 30.321 29.700 -0.021 0.000 1.033 356 E HN 0.229 nan 8.360 nan 0.000 0.409 357 K N 3.980 124.356 120.400 -0.040 0.000 2.578 357 K HA 0.273 4.592 4.320 -0.001 0.000 0.250 357 K C -1.117 175.456 176.600 -0.046 0.000 0.955 357 K CA -0.833 55.421 56.287 -0.056 0.000 0.825 357 K CB 0.880 33.355 32.500 -0.041 0.000 1.151 357 K HN 0.388 nan 8.250 nan 0.000 0.432 358 I N 2.071 122.596 120.570 -0.076 0.000 2.519 358 I HA 0.029 4.198 4.170 -0.001 0.000 0.287 358 I C 0.923 177.041 176.117 0.001 0.000 1.047 358 I CA -0.081 61.205 61.300 -0.023 0.000 1.381 358 I CB 0.682 38.671 38.000 -0.018 0.000 1.417 358 I HN 0.404 nan 8.210 nan 0.000 0.540 359 D N 5.085 125.505 120.400 0.034 0.000 3.134 359 D HA 0.233 4.873 4.640 -0.001 0.000 0.248 359 D C -1.114 175.219 176.300 0.056 0.000 1.273 359 D CA 0.007 54.027 54.000 0.033 0.000 0.904 359 D CB 0.041 40.856 40.800 0.025 0.000 1.089 359 D HN 0.565 nan 8.370 nan 0.000 0.478 360 C N 2.333 121.684 119.300 0.085 0.000 3.094 360 C HA 0.428 4.888 4.460 -0.001 0.000 0.414 360 C C -0.801 174.298 174.990 0.181 0.000 0.993 360 C CA -1.258 57.833 59.018 0.121 0.000 1.217 360 C CB 0.246 28.075 27.740 0.148 0.000 1.603 360 C HN 0.334 nan 8.230 nan 0.000 0.564 361 N N 3.856 122.636 118.700 0.134 0.000 2.406 361 N HA 0.157 4.896 4.740 -0.001 0.000 0.274 361 N C 0.549 176.229 175.510 0.283 0.000 1.249 361 N CA -0.429 52.714 53.050 0.155 0.000 0.951 361 N CB -0.125 38.411 38.487 0.082 0.000 1.241 361 N HN 0.661 nan 8.380 nan 0.000 0.485 362 F N 2.430 122.430 119.950 0.084 0.000 2.373 362 F HA -0.074 4.452 4.527 -0.001 0.000 0.300 362 F C 1.763 177.666 175.800 0.170 0.000 1.080 362 F CA 0.910 59.016 58.000 0.176 0.000 1.417 362 F CB -0.048 39.093 39.000 0.234 0.000 1.070 362 F HN 0.549 nan 8.300 nan 0.000 0.546 363 K N -0.512 120.054 120.400 0.278 0.000 2.486 363 K HA 0.014 4.334 4.320 -0.001 0.000 0.194 363 K C 1.909 178.573 176.600 0.106 0.000 1.033 363 K CA 0.312 56.706 56.287 0.178 0.000 1.004 363 K CB 0.094 32.667 32.500 0.122 0.000 0.798 363 K HN 0.293 nan 8.250 nan 0.000 0.495 364 L N 0.474 121.743 121.223 0.077 0.000 2.145 364 L HA 0.023 4.363 4.340 -0.001 0.000 0.201 364 L C 2.225 179.074 176.870 -0.035 0.000 1.075 364 L CA 0.836 55.673 54.840 -0.005 0.000 0.773 364 L CB -0.229 41.816 42.059 -0.023 0.000 0.936 364 L HN 0.192 nan 8.230 nan 0.000 0.451 365 I N -3.815 116.696 120.570 -0.098 0.000 3.059 365 I HA -0.063 4.106 4.170 -0.001 0.000 0.270 365 I C 0.021 175.928 176.117 -0.349 0.000 1.238 365 I CA 0.458 61.597 61.300 -0.268 0.000 1.478 365 I CB -0.120 37.544 38.000 -0.561 0.000 1.097 365 I HN -0.051 nan 8.210 nan 0.000 0.455 366 Y N 0.813 121.124 120.300 0.018 0.000 2.376 366 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 366 Y C -0.029 175.916 175.900 0.076 0.000 0.965 366 Y CA -1.017 57.088 58.100 0.009 0.000 1.078 366 Y CB 1.703 40.121 38.460 -0.069 0.000 1.193 366 Y HN 0.095 nan 8.280 nan 0.000 0.452 367 C N 1.230 120.679 119.300 0.249 0.000 3.307 367 C HA 0.377 4.836 4.460 -0.001 0.000 0.350 367 C C -0.003 175.065 174.990 0.130 0.000 1.549 367 C CA -1.168 57.961 59.018 0.185 0.000 1.396 367 C CB 1.445 29.317 27.740 0.220 0.000 1.970 367 C HN 0.921 nan 8.230 nan 0.000 0.441 378 E N 1.525 121.523 120.200 -0.338 0.000 2.317 378 E HA 0.746 5.095 4.350 -0.001 0.000 0.270 378 E C -1.989 174.206 176.600 -0.675 0.000 0.885 378 E CA -0.455 55.744 56.400 -0.334 0.000 0.760 378 E CB 2.278 31.886 29.700 -0.154 0.000 1.227 378 E HN 0.339 nan 8.360 nan 0.000 0.434 379 F N 1.032 120.853 119.950 -0.215 0.000 2.588 379 F HA 0.310 4.836 4.527 -0.001 0.000 0.310 379 F C 0.366 176.026 175.800 -0.234 0.000 1.082 379 F CA -0.776 57.105 58.000 -0.198 0.000 0.929 379 F CB 2.119 40.983 39.000 -0.226 0.000 1.254 379 F HN 0.438 nan 8.300 nan 0.000 0.455 380 S N 1.799 117.506 115.700 0.011 0.000 2.645 380 S HA 0.437 4.907 4.470 -0.001 0.000 0.266 380 S C 1.000 175.571 174.600 -0.049 0.000 1.258 380 S CA -0.772 57.398 58.200 -0.049 0.000 0.990 380 S CB 0.732 63.916 63.200 -0.026 0.000 0.967 380 S HN 0.690 nan 8.310 nan 0.000 0.556 381 L N 0.548 121.736 121.223 -0.060 0.000 2.079 381 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 381 L C 2.668 179.506 176.870 -0.054 0.000 1.081 381 L CA 1.331 56.136 54.840 -0.058 0.000 0.752 381 L CB -0.910 41.125 42.059 -0.040 0.000 0.896 381 L HN 0.698 nan 8.230 nan 0.000 0.433 382 E N 0.709 120.889 120.200 -0.033 0.000 2.051 382 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 382 E C 1.931 178.510 176.600 -0.036 0.000 0.991 382 E CA 1.243 57.632 56.400 -0.017 0.000 0.799 382 E CB -0.349 29.358 29.700 0.011 0.000 0.748 382 E HN 0.596 nan 8.360 nan 0.000 0.449 383 E N 0.877 121.047 120.200 -0.050 0.000 2.051 383 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 383 E C 2.346 178.726 176.600 -0.366 0.000 0.991 383 E CA 1.255 57.538 56.400 -0.195 0.000 0.799 383 E CB -0.113 29.532 29.700 -0.092 0.000 0.748 383 E HN 0.012 nan 8.360 nan 0.000 0.449 384 V N 1.987 121.746 119.914 -0.257 0.000 2.282 384 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 384 V C 2.303 178.272 176.094 -0.208 0.000 1.057 384 V CA 1.562 63.694 62.300 -0.279 0.000 1.032 384 V CB -0.459 31.258 31.823 -0.177 0.000 0.645 384 V HN 0.374 nan 8.190 nan 0.000 0.447 385 L N -0.276 120.870 121.223 -0.129 0.000 2.376 385 L HA -0.024 4.315 4.340 -0.001 0.000 0.219 385 L C 2.370 179.204 176.870 -0.060 0.000 1.133 385 L CA 1.418 56.211 54.840 -0.079 0.000 0.816 385 L CB -0.483 41.548 42.059 -0.046 0.000 0.933 385 L HN 0.397 nan 8.230 nan 0.000 0.449 386 A N 0.133 122.912 122.820 -0.069 0.000 1.930 386 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 386 A C 2.014 179.608 177.584 0.015 0.000 1.176 386 A CA 0.939 52.988 52.037 0.021 0.000 0.632 386 A CB -0.299 18.793 19.000 0.154 0.000 0.819 386 A HN 0.449 nan 8.150 nan 0.000 0.445 387 I N -1.042 119.459 120.570 -0.114 0.000 2.406 387 I HA -0.130 4.039 4.170 -0.001 0.000 0.249 387 I C 2.656 178.723 176.117 -0.082 0.000 1.122 387 I CA 1.110 62.344 61.300 -0.110 0.000 1.431 387 I CB -0.239 37.584 38.000 -0.295 0.000 1.087 387 I HN 0.340 nan 8.210 nan 0.000 0.424 388 S N 0.853 116.496 115.700 -0.095 0.000 2.387 388 S HA -0.103 4.366 4.470 -0.001 0.000 0.230 388 S C 1.225 175.803 174.600 -0.036 0.000 1.035 388 S CA 1.230 59.389 58.200 -0.067 0.000 1.014 388 S CB -0.037 63.125 63.200 -0.063 0.000 0.836 388 S HN 0.303 nan 8.310 nan 0.000 0.466 389 R N -0.044 120.443 120.500 -0.022 0.000 2.797 389 R HA 0.408 4.747 4.340 -0.001 0.000 0.251 389 R C -0.597 175.708 176.300 0.009 0.000 1.107 389 R CA -0.592 55.505 56.100 -0.005 0.000 1.084 389 R CB 0.189 30.490 30.300 0.002 0.000 1.205 389 R HN 0.030 nan 8.270 nan 0.000 0.515 390 N N -0.068 118.642 118.700 0.016 0.000 2.714 390 N HA 0.127 4.866 4.740 -0.001 0.000 0.298 390 N C -0.497 175.039 175.510 0.042 0.000 1.298 390 N CA -0.021 53.046 53.050 0.029 0.000 1.007 390 N CB 0.639 39.137 38.487 0.018 0.000 1.318 390 N HN 0.228 nan 8.380 nan 0.000 0.516 391 V N 0.487 120.437 119.914 0.061 0.000 3.214 391 V HA 0.066 4.185 4.120 -0.001 0.000 0.330 391 V C 0.791 176.952 176.094 0.112 0.000 1.403 391 V CA -0.123 62.214 62.300 0.063 0.000 1.143 391 V CB -0.830 31.021 31.823 0.047 0.000 1.098 391 V HN 0.413 nan 8.190 nan 0.000 0.463 392 Y N 1.823 122.117 120.300 -0.010 0.000 2.231 392 Y HA 0.231 4.780 4.550 -0.001 0.000 0.294 392 Y C 1.284 177.190 175.900 0.011 0.000 1.120 392 Y CA 0.773 58.873 58.100 0.000 0.000 1.141 392 Y CB 0.316 38.770 38.460 -0.011 0.000 1.022 392 Y HN 0.131 nan 8.280 nan 0.000 0.523 393 K N 1.510 121.873 120.400 -0.062 0.000 2.174 393 K HA 0.241 4.560 4.320 -0.001 0.000 0.275 393 K C 0.195 176.749 176.600 -0.078 0.000 1.015 393 K CA -0.649 55.560 56.287 -0.131 0.000 0.933 393 K CB 1.302 33.782 32.500 -0.034 0.000 1.025 393 K HN 0.121 nan 8.250 nan 0.000 0.463 394 R N 0.651 121.098 120.500 -0.088 0.000 3.026 394 R HA -0.038 4.301 4.340 -0.001 0.000 0.284 394 R C 0.159 176.442 176.300 -0.029 0.000 1.013 394 R CA 0.306 56.373 56.100 -0.055 0.000 1.188 394 R CB 0.063 30.331 30.300 -0.052 0.000 1.151 394 R HN 0.411 nan 8.270 nan 0.000 0.514 395 V N 0.000 119.901 119.914 -0.022 0.000 2.409 395 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 395 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 395 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556