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 2j5l_1_A DATA FIRST_RESID 479 DATA SEQUENCE IFISDDKDSL KcPcDPEMVS QSTCRFFVcK cVER 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 479 I HA 0.000 nan 4.170 nan 0.000 0.288 479 I C 0.000 176.347 176.117 0.384 0.000 1.063 479 I CA 0.000 61.438 61.300 0.230 0.000 1.566 479 I CB 0.000 38.081 38.000 0.134 0.000 1.214 480 F N 5.227 125.188 119.950 0.017 0.000 2.706 480 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 480 F C 0.293 176.110 175.800 0.028 0.000 1.096 480 F CA -0.307 57.704 58.000 0.019 0.000 1.219 480 F CB 1.247 40.251 39.000 0.005 0.000 1.051 480 F HN 0.487 nan 8.300 nan 0.000 0.568 481 I N -1.403 119.266 120.570 0.165 0.000 2.918 481 I HA 0.585 4.755 4.170 -0.000 0.000 0.301 481 I C -0.999 175.215 176.117 0.163 0.000 1.312 481 I CA -0.068 61.303 61.300 0.118 0.000 1.007 481 I CB 2.128 40.137 38.000 0.015 0.000 1.281 481 I HN -0.192 nan 8.210 nan 0.000 0.440 482 S N 3.060 118.924 115.700 0.273 0.000 2.656 482 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 482 S C -0.907 173.965 174.600 0.453 0.000 1.132 482 S CA -0.390 58.005 58.200 0.325 0.000 0.819 482 S CB 1.464 64.786 63.200 0.203 0.000 1.119 482 S HN 0.806 nan 8.310 nan 0.000 0.476 483 D N 0.527 121.101 120.400 0.290 0.000 2.394 483 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 483 D C -0.361 176.066 176.300 0.211 0.000 0.990 483 D CA 0.337 54.432 54.000 0.159 0.000 0.902 483 D CB 0.175 40.918 40.800 -0.095 0.000 1.038 483 D HN 0.492 nan 8.370 nan 0.000 0.499 484 D N 1.512 121.994 120.400 0.137 0.000 2.339 484 D HA -0.026 4.614 4.640 -0.000 0.000 0.256 484 D C 1.144 177.465 176.300 0.036 0.000 1.214 484 D CA 0.041 54.086 54.000 0.075 0.000 0.877 484 D CB 1.331 42.150 40.800 0.032 0.000 1.111 484 D HN -0.064 nan 8.370 nan 0.000 0.478 485 K N 2.986 123.308 120.400 -0.129 0.000 2.063 485 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 485 K C 0.600 177.070 176.600 -0.216 0.000 1.048 485 K CA 1.488 57.523 56.287 -0.419 0.000 0.928 485 K CB 0.271 32.199 32.500 -0.955 0.000 0.713 485 K HN 0.345 nan 8.250 nan 0.000 0.442 486 D N -0.063 120.243 120.400 -0.156 0.000 2.219 486 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 486 D C 1.749 178.016 176.300 -0.056 0.000 0.970 486 D CA 1.337 55.275 54.000 -0.103 0.000 0.851 486 D CB -0.137 40.616 40.800 -0.080 0.000 0.943 486 D HN 0.272 nan 8.370 nan 0.000 0.488 487 S N -0.181 115.503 115.700 -0.027 0.000 2.595 487 S HA -0.032 4.437 4.470 -0.000 0.000 0.235 487 S C 1.784 176.388 174.600 0.007 0.000 0.974 487 S CA 0.304 58.506 58.200 0.003 0.000 0.942 487 S CB -0.380 62.838 63.200 0.029 0.000 0.766 487 S HN 0.249 nan 8.310 nan 0.000 0.536 488 L N 0.395 121.609 121.223 -0.015 0.000 2.307 488 L HA 0.221 4.561 4.340 -0.000 0.000 0.211 488 L C 1.109 177.950 176.870 -0.048 0.000 1.099 488 L CA 0.072 54.898 54.840 -0.023 0.000 0.816 488 L CB -0.308 41.726 42.059 -0.041 0.000 0.952 488 L HN 0.224 nan 8.230 nan 0.000 0.455 489 K N 1.064 121.434 120.400 -0.050 0.000 4.116 489 K HA -0.264 4.056 4.320 -0.000 0.000 0.277 489 K C -0.533 176.026 176.600 -0.069 0.000 0.835 489 K CA 0.086 56.345 56.287 -0.047 0.000 0.740 489 K CB -0.998 31.489 32.500 -0.022 0.000 1.714 489 K HN 0.335 nan 8.250 nan 0.000 0.433 490 c N 2.263 120.806 118.600 -0.095 0.000 2.341 490 c HA 0.452 5.021 4.570 -0.000 0.000 0.338 490 c C -0.831 173.206 174.090 -0.087 0.000 1.257 490 c CA -1.977 54.276 56.329 -0.127 0.000 1.883 490 c CB 0.802 43.229 42.510 -0.139 0.000 2.334 490 c HN 0.548 nan 8.230 nan 0.000 0.524 491 P HA 0.039 nan 4.420 nan 0.000 0.219 491 P C 0.434 177.707 177.300 -0.045 0.000 1.150 491 P CA 0.768 63.838 63.100 -0.049 0.000 0.814 491 P CB -0.129 31.549 31.700 -0.036 0.000 0.787 492 c N -2.460 116.109 118.600 -0.053 0.000 2.564 492 c HA 0.525 5.095 4.570 -0.000 0.000 0.381 492 c C 0.177 174.239 174.090 -0.047 0.000 1.297 492 c CA -1.253 55.051 56.329 -0.041 0.000 1.846 492 c CB 0.655 43.147 42.510 -0.031 0.000 2.198 492 c HN -0.004 nan 8.230 nan 0.000 0.507 493 D N 2.814 123.194 120.400 -0.033 0.000 2.363 493 D HA 0.288 4.927 4.640 -0.000 0.000 0.263 493 D C -1.984 174.307 176.300 -0.015 0.000 1.258 493 D CA -0.112 53.869 54.000 -0.031 0.000 0.907 493 D CB 0.650 41.441 40.800 -0.015 0.000 1.107 493 D HN 0.426 nan 8.370 nan 0.000 0.495 494 P HA -0.025 nan 4.420 nan 0.000 0.266 494 P C -0.094 177.283 177.300 0.128 0.000 1.193 494 P CA 0.095 63.213 63.100 0.029 0.000 0.770 494 P CB 0.512 32.224 31.700 0.020 0.000 0.836 495 E N 2.752 123.029 120.200 0.127 0.000 2.290 495 E HA 0.126 4.476 4.350 -0.000 0.000 0.277 495 E C -0.303 176.423 176.600 0.211 0.000 1.035 495 E CA -0.434 56.047 56.400 0.135 0.000 0.873 495 E CB 0.361 30.103 29.700 0.070 0.000 1.029 495 E HN 0.387 nan 8.360 nan 0.000 0.419 496 M N 4.682 124.395 119.600 0.188 0.000 2.162 496 M HA 0.149 4.629 4.480 -0.000 0.000 0.356 496 M C -0.887 175.346 176.300 -0.112 0.000 1.303 496 M CA -0.308 54.960 55.300 -0.054 0.000 1.116 496 M CB 1.039 33.650 32.600 0.017 0.000 1.632 496 M HN 0.278 nan 8.290 nan 0.000 0.469 497 V N 2.940 122.744 119.914 -0.183 0.000 2.982 497 V HA 0.202 4.322 4.120 -0.000 0.000 0.368 497 V C 0.278 176.328 176.094 -0.073 0.000 1.350 497 V CA -0.439 61.816 62.300 -0.075 0.000 1.251 497 V CB -1.305 30.506 31.823 -0.019 0.000 1.284 497 V HN 0.946 nan 8.190 nan 0.000 0.533 498 S N 0.528 116.156 115.700 -0.121 0.000 2.516 498 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 498 S C 0.183 174.755 174.600 -0.047 0.000 1.286 498 S CA -0.399 57.741 58.200 -0.100 0.000 1.066 498 S CB 1.313 64.437 63.200 -0.126 0.000 0.884 498 S HN 0.634 nan 8.310 nan 0.000 0.491 499 Q N 2.641 122.424 119.800 -0.029 0.000 3.073 499 Q HA 0.275 4.615 4.340 -0.000 0.000 0.219 499 Q C 1.944 177.931 176.000 -0.022 0.000 1.167 499 Q CA -0.115 55.679 55.803 -0.016 0.000 0.334 499 Q CB -0.248 28.489 28.738 -0.002 0.000 5.769 499 Q HN 0.796 nan 8.270 nan 0.000 0.319 500 S N 0.134 115.825 115.700 -0.015 0.000 2.354 500 S HA -0.020 4.450 4.470 -0.000 0.000 0.200 500 S C 0.735 175.320 174.600 -0.024 0.000 1.055 500 S CA 0.683 58.873 58.200 -0.016 0.000 1.077 500 S CB -0.591 62.603 63.200 -0.010 0.000 0.992 500 S HN 0.371 nan 8.310 nan 0.000 0.423 501 T N 1.343 115.882 114.554 -0.025 0.000 2.743 501 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 501 T C -0.871 173.801 174.700 -0.047 0.000 0.972 501 T CA -0.158 61.919 62.100 -0.039 0.000 0.967 501 T CB 0.310 69.158 68.868 -0.035 0.000 0.926 501 T HN 0.632 nan 8.240 nan 0.000 0.459 502 C N 3.990 123.243 119.300 -0.078 0.000 3.172 502 C HA 0.158 4.618 4.460 -0.000 0.000 0.392 502 C C 0.628 175.536 174.990 -0.137 0.000 0.964 502 C CA -0.772 58.188 59.018 -0.097 0.000 1.337 502 C CB -0.138 27.594 27.740 -0.012 0.000 1.732 502 C HN 1.095 nan 8.230 nan 0.000 0.521 503 R N 2.010 122.358 120.500 -0.254 0.000 1.904 503 R HA 0.711 5.051 4.340 -0.000 0.000 0.178 503 R C -0.126 175.997 176.300 -0.295 0.000 1.718 503 R CA 0.365 56.276 56.100 -0.315 0.000 1.331 503 R CB -0.068 30.041 30.300 -0.318 0.000 1.089 503 R HN 0.647 nan 8.270 nan 0.000 0.479 504 F N -0.770 119.014 119.950 -0.278 0.000 2.059 504 F HA -0.258 4.269 4.527 -0.000 0.000 0.432 504 F C -0.729 174.827 175.800 -0.407 0.000 1.193 504 F CA 0.123 58.002 58.000 -0.203 0.000 1.391 504 F CB -0.281 38.660 39.000 -0.098 0.000 2.224 504 F HN 0.093 nan 8.300 nan 0.000 0.727 505 F N 2.329 122.417 119.950 0.230 0.000 2.576 505 F HA 0.782 5.309 4.527 -0.000 0.000 0.313 505 F C -0.506 175.342 175.800 0.079 0.000 1.078 505 F CA -1.043 57.023 58.000 0.110 0.000 0.921 505 F CB 2.025 41.062 39.000 0.061 0.000 1.232 505 F HN 0.129 nan 8.300 nan 0.000 0.459 506 V N 1.714 121.762 119.914 0.224 0.000 2.686 506 V HA 0.313 4.432 4.120 -0.000 0.000 0.306 506 V C -0.879 175.226 176.094 0.018 0.000 1.065 506 V CA -1.024 61.332 62.300 0.094 0.000 0.894 506 V CB 1.836 33.696 31.823 0.063 0.000 1.004 506 V HN 0.947 nan 8.190 nan 0.000 0.424 507 c N 5.271 123.804 118.600 -0.111 0.000 2.388 507 c HA 0.522 5.092 4.570 -0.000 0.000 0.362 507 c C 1.225 175.175 174.090 -0.234 0.000 1.266 507 c CA -0.347 55.840 56.329 -0.237 0.000 2.028 507 c CB 0.329 42.571 42.510 -0.447 0.000 2.440 507 c HN 0.941 nan 8.230 nan 0.000 0.547 508 K N 3.050 123.373 120.400 -0.128 0.000 2.374 508 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 508 K C -0.344 176.239 176.600 -0.028 0.000 1.040 508 K CA 0.190 56.456 56.287 -0.036 0.000 1.085 508 K CB 0.265 32.762 32.500 -0.005 0.000 0.873 508 K HN 0.698 nan 8.250 nan 0.000 0.539 509 c N 1.601 120.147 118.600 -0.090 0.000 2.345 509 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 509 c C 0.176 174.233 174.090 -0.054 0.000 1.276 509 c CA -0.919 55.380 56.329 -0.050 0.000 1.543 509 c CB 1.363 43.840 42.510 -0.055 0.000 2.211 509 c HN -0.056 nan 8.230 nan 0.000 0.493 510 V N 3.124 123.062 119.914 0.042 0.000 2.495 510 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 510 V C -0.129 176.021 176.094 0.093 0.000 1.031 510 V CA -0.380 62.002 62.300 0.136 0.000 0.871 510 V CB 1.767 33.732 31.823 0.236 0.000 0.988 510 V HN 0.867 nan 8.190 nan 0.000 0.432 511 E N 4.671 124.932 120.200 0.102 0.000 2.101 511 E HA 0.430 4.780 4.350 -0.000 0.000 0.260 511 E C -0.192 176.450 176.600 0.070 0.000 0.897 511 E CA -0.480 55.959 56.400 0.064 0.000 0.744 511 E CB 0.739 30.464 29.700 0.042 0.000 1.140 511 E HN 0.579 nan 8.360 nan 0.000 0.419 512 R N 0.000 120.533 120.500 0.054 0.000 2.786 512 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 512 R CA 0.000 56.126 56.100 0.043 0.000 0.921 512 R CB 0.000 30.321 30.300 0.036 0.000 0.687 512 R HN 0.000 nan 8.270 nan 0.000 0.535