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 2z34_1_D DATA FIRST_RESID 475 DATA SEQUENCE QKVTITKEGK KRVAPQLLTT LS 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 475 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 475 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 475 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 475 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 476 K N 1.914 122.314 120.400 -0.000 0.000 2.310 476 K HA 0.363 4.683 4.320 -0.000 0.000 0.290 476 K C -0.847 175.753 176.600 -0.000 0.000 1.077 476 K CA -0.287 56.000 56.287 -0.000 0.000 0.922 476 K CB 0.743 33.243 32.500 -0.000 0.000 1.057 476 K HN 0.459 8.709 8.250 -0.000 0.000 0.479 477 V N 3.479 123.393 119.914 -0.000 0.000 2.607 477 V HA 0.320 4.440 4.120 -0.000 0.000 0.289 477 V C 0.498 176.592 176.094 -0.000 0.000 1.053 477 V CA -0.451 61.849 62.300 -0.000 0.000 0.996 477 V CB 1.477 33.300 31.823 -0.000 0.000 0.995 477 V HN 0.907 9.097 8.190 -0.000 0.000 0.476 478 T N 3.689 118.243 114.554 -0.000 0.000 2.681 478 T HA 0.705 5.055 4.350 -0.000 0.000 0.296 478 T C -1.832 172.868 174.700 -0.000 0.000 1.157 478 T CA -0.449 61.651 62.100 -0.000 0.000 1.025 478 T CB 1.494 70.362 68.868 -0.000 0.000 1.441 478 T HN 0.345 8.585 8.240 -0.000 0.000 0.504 479 I N 2.693 123.263 120.570 -0.000 0.000 2.607 479 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 479 I C 0.829 176.946 176.117 -0.000 0.000 1.129 479 I CA -0.600 60.700 61.300 -0.000 0.000 1.042 479 I CB 1.700 39.700 38.000 -0.000 0.000 1.242 479 I HN 0.931 9.141 8.210 -0.000 0.000 0.421 480 T N 1.953 116.507 114.554 -0.000 0.000 2.754 480 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 480 T C 1.216 175.916 174.700 -0.000 0.000 0.997 480 T CA -0.318 61.782 62.100 -0.000 0.000 0.982 480 T CB 1.253 70.121 68.868 -0.000 0.000 1.027 480 T HN 0.576 8.816 8.240 -0.000 0.000 0.529 481 K N 0.454 120.854 120.400 -0.000 0.000 2.089 481 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 481 K C 2.117 178.717 176.600 -0.000 0.000 1.048 481 K CA 2.213 58.500 56.287 -0.000 0.000 0.926 481 K CB -0.214 32.286 32.500 -0.000 0.000 0.714 481 K HN 0.705 8.955 8.250 -0.000 0.000 0.448 482 E N -1.235 118.965 120.200 -0.000 0.000 2.482 482 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 482 E C 0.850 177.450 176.600 -0.000 0.000 1.047 482 E CA 0.649 57.049 56.400 -0.000 0.000 0.869 482 E CB 0.484 30.184 29.700 -0.000 0.000 0.836 482 E HN 0.449 8.809 8.360 -0.000 0.000 0.520 483 G N 0.889 109.689 108.800 -0.000 0.000 2.134 483 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.209 483 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.209 483 G C -0.169 174.731 174.900 -0.000 0.000 0.993 483 G CA -0.375 44.725 45.100 -0.000 0.000 0.669 483 G HN 0.076 8.366 8.290 -0.000 0.000 0.519 484 K N 0.693 121.093 120.400 -0.000 0.000 2.276 484 K HA 0.288 4.608 4.320 -0.000 0.000 0.283 484 K C 0.492 177.092 176.600 -0.000 0.000 1.044 484 K CA -0.584 55.703 56.287 -0.000 0.000 0.944 484 K CB 1.598 34.098 32.500 -0.000 0.000 1.012 484 K HN 0.284 8.534 8.250 -0.000 0.000 0.472 485 K N 3.056 123.456 120.400 -0.000 0.000 2.447 485 K HA -0.025 4.295 4.320 -0.000 0.000 0.281 485 K C -0.222 176.378 176.600 -0.000 0.000 1.031 485 K CA 0.395 56.682 56.287 -0.000 0.000 1.019 485 K CB 0.482 32.982 32.500 -0.000 0.000 0.918 485 K HN 0.447 8.697 8.250 -0.000 0.000 0.476 486 R N 3.430 123.930 120.500 -0.000 0.000 2.575 486 R HA 0.368 4.708 4.340 -0.000 0.000 0.293 486 R C -1.703 174.597 176.300 -0.000 0.000 0.983 486 R CA -0.736 55.364 56.100 -0.000 0.000 0.887 486 R CB 1.746 32.046 30.300 -0.000 0.000 1.184 486 R HN 0.369 8.639 8.270 -0.000 0.000 0.445 487 V N 3.021 122.935 119.914 -0.000 0.000 2.495 487 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 487 V C -0.132 175.962 176.094 -0.000 0.000 1.031 487 V CA -0.848 61.452 62.300 -0.000 0.000 0.871 487 V CB 1.681 33.504 31.823 -0.000 0.000 0.988 487 V HN 0.924 9.114 8.190 -0.000 0.000 0.432 488 A N 7.438 130.258 122.820 -0.000 0.000 2.362 488 A HA 0.750 5.070 4.320 -0.000 0.000 0.276 488 A C -2.059 175.525 177.584 -0.000 0.000 1.153 488 A CA -1.118 50.919 52.037 -0.000 0.000 0.813 488 A CB 0.061 19.061 19.000 -0.000 0.000 1.081 488 A HN 0.649 8.799 8.150 -0.000 0.000 0.507 489 P HA 0.171 4.591 4.420 -0.000 0.000 0.282 489 P C -0.766 176.534 177.300 -0.000 0.000 1.249 489 P CA -0.471 62.629 63.100 -0.000 0.000 0.806 489 P CB 0.747 32.447 31.700 -0.000 0.000 0.984 490 Q N 1.511 121.311 119.800 -0.000 0.000 2.296 490 Q HA 0.167 4.507 4.340 -0.000 0.000 0.263 490 Q C -0.506 175.494 176.000 -0.000 0.000 1.026 490 Q CA -0.680 55.123 55.803 -0.000 0.000 0.912 490 Q CB 0.277 29.015 28.738 -0.000 0.000 1.198 490 Q HN 0.318 8.588 8.270 -0.000 0.000 0.407 491 L N 5.901 127.124 121.223 -0.000 0.000 2.530 491 L HA 0.004 4.344 4.340 -0.000 0.000 0.273 491 L C 0.173 177.043 176.870 -0.000 0.000 1.141 491 L CA 0.807 55.647 54.840 -0.000 0.000 0.905 491 L CB 0.224 42.282 42.059 -0.000 0.000 1.202 491 L HN 0.885 9.115 8.230 -0.000 0.000 0.473 492 L N 3.135 124.358 121.223 -0.000 0.000 2.084 492 L HA 0.136 4.476 4.340 -0.000 0.000 0.202 492 L C 0.913 177.783 176.870 -0.000 0.000 1.074 492 L CA 0.820 55.660 54.840 -0.000 0.000 0.757 492 L CB -0.217 41.842 42.059 -0.000 0.000 0.918 492 L HN 0.735 8.965 8.230 -0.000 0.000 0.444 493 T N -2.394 112.160 114.554 -0.000 0.000 2.775 493 T HA 0.178 4.528 4.350 -0.000 0.000 0.320 493 T C 0.044 174.744 174.700 -0.000 0.000 1.597 493 T CA 0.004 62.104 62.100 -0.000 0.000 1.022 493 T CB 1.500 70.368 68.868 -0.000 0.000 1.485 493 T HN 0.196 8.436 8.240 -0.000 0.000 0.494 494 T N 0.586 115.140 114.554 -0.000 0.000 3.129 494 T HA 0.418 4.768 4.350 -0.000 0.000 0.267 494 T C 0.880 175.580 174.700 -0.000 0.000 1.018 494 T CA -0.323 61.777 62.100 -0.000 0.000 0.903 494 T CB -0.491 68.377 68.868 -0.000 0.000 1.067 494 T HN 0.486 8.726 8.240 -0.000 0.000 0.549 495 L N 3.255 124.478 121.223 -0.000 0.000 2.605 495 L HA 0.235 4.575 4.340 -0.000 0.000 0.296 495 L C 0.846 177.716 176.870 -0.000 0.000 1.255 495 L CA 0.218 55.058 54.840 -0.000 0.000 0.879 495 L CB -0.076 41.983 42.059 -0.000 0.000 1.124 495 L HN 0.579 8.809 8.230 -0.000 0.000 0.507 496 S N 0.000 115.700 115.700 -0.000 0.000 2.498 496 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 496 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 496 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 496 S HN 0.000 8.310 8.310 -0.000 0.000 0.517