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 1clv_1_I DATA FIRST_RESID 501 DATA SEQUENCE cIPKWNRcGP KMDGVPccEP YTcTSDYYGN cS 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 501 c HA 0.000 nan 4.570 nan 0.000 0.325 501 c C 0.000 174.089 174.090 -0.001 0.000 1.270 501 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 501 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 502 I N 3.163 123.731 120.570 -0.004 0.000 2.325 502 I HA 0.422 4.592 4.170 -0.001 0.000 0.291 502 I C -1.750 174.363 176.117 -0.007 0.000 1.019 502 I CA -1.480 59.815 61.300 -0.009 0.000 1.302 502 I CB 1.331 39.318 38.000 -0.022 0.000 1.401 502 I HN 0.544 nan 8.210 nan 0.000 0.485 503 P HA 0.030 nan 4.420 nan 0.000 0.272 503 P C -0.602 176.648 177.300 -0.084 0.000 1.240 503 P CA -0.599 62.493 63.100 -0.012 0.000 0.791 503 P CB 0.755 32.459 31.700 0.006 0.000 0.978 504 K N 0.932 121.206 120.400 -0.209 0.000 2.561 504 K HA -0.135 4.185 4.320 -0.001 0.000 0.280 504 K C -0.053 176.356 176.600 -0.319 0.000 0.975 504 K CA 0.714 56.651 56.287 -0.583 0.000 1.024 504 K CB -0.384 31.454 32.500 -1.103 0.000 0.883 504 K HN 0.551 nan 8.250 nan 0.000 0.496 505 W N -0.738 120.439 121.300 -0.206 0.000 1.628 505 W HA -0.340 4.320 4.660 0.000 0.000 0.245 505 W C 0.227 176.682 176.519 -0.106 0.000 0.995 505 W CA 0.089 57.350 57.345 -0.140 0.000 0.424 505 W CB -1.659 27.728 29.460 -0.121 0.000 2.004 505 W HN 0.560 nan 8.180 nan 0.000 1.271 506 N N 1.390 120.133 118.700 0.071 0.000 2.463 506 N HA 0.336 5.076 4.740 -0.001 0.000 0.270 506 N C 0.310 175.798 175.510 -0.038 0.000 1.205 506 N CA -0.647 52.414 53.050 0.019 0.000 0.974 506 N CB 0.514 39.004 38.487 0.005 0.000 1.197 506 N HN -0.151 nan 8.380 nan 0.000 0.504 507 R N 0.721 121.176 120.500 -0.076 0.000 2.522 507 R HA 0.082 4.422 4.340 -0.001 0.000 0.284 507 R C -0.676 175.548 176.300 -0.128 0.000 1.032 507 R CA 0.089 56.092 56.100 -0.163 0.000 1.049 507 R CB -0.578 29.598 30.300 -0.206 0.000 0.956 507 R HN 0.696 nan 8.270 nan 0.000 0.422 508 c N 0.900 119.413 118.600 -0.145 0.000 3.171 508 c HA 0.972 5.542 4.570 -0.001 0.000 0.308 508 c C 0.062 174.109 174.090 -0.071 0.000 1.334 508 c CA -0.504 55.773 56.329 -0.086 0.000 1.473 508 c CB 1.423 43.894 42.510 -0.064 0.000 1.866 508 c HN 0.868 nan 8.230 nan 0.000 0.465 509 G N 1.749 110.527 108.800 -0.037 0.000 4.144 509 G HA2 0.452 4.411 3.960 -0.001 0.000 0.261 509 G HA3 0.452 4.411 3.960 -0.001 0.000 0.261 509 G C -2.153 172.725 174.900 -0.038 0.000 3.644 509 G CA -0.310 44.780 45.100 -0.016 0.000 0.583 509 G HN 0.471 nan 8.290 nan 0.000 0.247 510 P HA -0.170 nan 4.420 nan 0.000 0.217 510 P C 1.752 179.012 177.300 -0.068 0.000 1.151 510 P CA 1.104 64.166 63.100 -0.062 0.000 0.849 510 P CB 0.368 32.025 31.700 -0.072 0.000 0.787 511 K N -1.408 118.915 120.400 -0.128 0.000 2.362 511 K HA -0.062 4.258 4.320 -0.001 0.000 0.200 511 K C 1.742 178.343 176.600 0.001 0.000 1.046 511 K CA 0.958 57.180 56.287 -0.107 0.000 0.952 511 K CB -0.146 32.190 32.500 -0.274 0.000 0.753 511 K HN 0.016 nan 8.250 nan 0.000 0.466 512 M N 0.971 120.590 119.600 0.030 0.000 2.216 512 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 512 M C 1.033 177.361 176.300 0.046 0.000 1.080 512 M CA 1.458 56.806 55.300 0.079 0.000 1.153 512 M CB -0.357 32.312 32.600 0.114 0.000 1.356 512 M HN 0.188 nan 8.290 nan 0.000 0.432 513 D N -2.300 118.115 120.400 0.026 0.000 2.520 513 D HA 0.256 4.896 4.640 -0.001 0.000 0.223 513 D C 1.237 177.540 176.300 0.005 0.000 1.186 513 D CA 0.784 54.795 54.000 0.018 0.000 0.821 513 D CB -0.242 40.570 40.800 0.020 0.000 1.072 513 D HN 0.431 nan 8.370 nan 0.000 0.518 514 G N 0.322 109.119 108.800 -0.004 0.000 2.189 514 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.267 514 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.267 514 G C 0.237 175.129 174.900 -0.013 0.000 0.975 514 G CA 0.421 45.514 45.100 -0.011 0.000 0.644 514 G HN 0.424 nan 8.290 nan 0.000 0.537 515 V N 3.423 123.330 119.914 -0.011 0.000 2.470 515 V HA 0.420 4.540 4.120 -0.001 0.000 0.276 515 V C -0.686 175.397 176.094 -0.018 0.000 1.040 515 V CA -0.697 61.596 62.300 -0.012 0.000 1.008 515 V CB 1.057 32.875 31.823 -0.008 0.000 0.990 515 V HN 0.352 nan 8.190 nan 0.000 0.477 516 P HA 0.339 nan 4.420 nan 0.000 0.283 516 P C -0.584 176.707 177.300 -0.015 0.000 1.271 516 P CA -0.695 62.392 63.100 -0.020 0.000 0.841 516 P CB 1.217 32.905 31.700 -0.021 0.000 1.122 517 c N 0.716 119.308 118.600 -0.013 0.000 2.604 517 c HA 0.215 4.784 4.570 -0.001 0.000 0.396 517 c C 1.260 175.357 174.090 0.012 0.000 1.282 517 c CA -0.287 56.044 56.329 0.003 0.000 2.292 517 c CB -0.417 42.103 42.510 0.017 0.000 2.633 517 c HN 0.578 nan 8.230 nan 0.000 0.620 518 c N 3.465 122.085 118.600 0.034 0.000 2.652 518 c HA 0.141 4.711 4.570 -0.001 0.000 0.412 518 c C 0.760 174.856 174.090 0.010 0.000 1.294 518 c CA -0.360 55.985 56.329 0.026 0.000 2.127 518 c CB -0.554 41.982 42.510 0.043 0.000 2.691 518 c HN 0.727 nan 8.230 nan 0.000 0.615 519 E N 3.529 123.696 120.200 -0.054 0.000 2.436 519 E HA 0.044 4.393 4.350 -0.001 0.000 0.262 519 E C -1.548 174.881 176.600 -0.284 0.000 1.063 519 E CA -0.730 55.582 56.400 -0.146 0.000 0.944 519 E CB 0.089 29.718 29.700 -0.118 0.000 0.950 519 E HN 0.539 nan 8.360 nan 0.000 0.444 520 P HA 0.117 nan 4.420 nan 0.000 0.254 520 P C -0.763 176.211 177.300 -0.544 0.000 1.620 520 P CA -0.051 62.757 63.100 -0.487 0.000 1.050 520 P CB 0.019 31.448 31.700 -0.452 0.000 1.539 521 Y N 0.952 121.189 120.300 -0.106 0.000 2.316 521 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 521 Y C 1.675 177.511 175.900 -0.107 0.000 1.267 521 Y CA -0.089 57.932 58.100 -0.132 0.000 1.311 521 Y CB 0.586 38.931 38.460 -0.192 0.000 1.267 521 Y HN -0.104 nan 8.280 nan 0.000 0.516 522 T N -2.385 112.208 114.554 0.066 0.000 2.916 522 T HA 0.424 4.774 4.350 -0.001 0.000 0.292 522 T C -0.875 173.820 174.700 -0.007 0.000 1.064 522 T CA -0.969 61.135 62.100 0.006 0.000 1.011 522 T CB 1.233 70.094 68.868 -0.012 0.000 1.152 522 T HN 0.778 nan 8.240 nan 0.000 0.510 523 c N 2.596 121.182 118.600 -0.023 0.000 2.527 523 c HA 0.487 5.056 4.570 -0.001 0.000 0.396 523 c C 2.349 176.427 174.090 -0.020 0.000 1.289 523 c CA 0.449 56.759 56.329 -0.032 0.000 2.047 523 c CB -0.111 42.373 42.510 -0.043 0.000 2.568 523 c HN 1.104 nan 8.230 nan 0.000 0.573 524 T N 1.473 116.022 114.554 -0.009 0.000 3.072 524 T HA 0.050 4.400 4.350 -0.001 0.000 0.266 524 T C 0.630 175.345 174.700 0.026 0.000 1.127 524 T CA 0.949 63.058 62.100 0.015 0.000 1.107 524 T CB -0.049 68.840 68.868 0.034 0.000 0.910 524 T HN 0.695 nan 8.240 nan 0.000 0.513 525 S N -1.066 114.643 115.700 0.016 0.000 2.607 525 S HA 0.426 4.895 4.470 -0.001 0.000 0.273 525 S C -0.622 173.943 174.600 -0.058 0.000 1.148 525 S CA -0.707 57.510 58.200 0.029 0.000 0.833 525 S CB 1.770 65.040 63.200 0.118 0.000 1.130 525 S HN 0.026 nan 8.310 nan 0.000 0.470 526 D N 0.522 120.813 120.400 -0.182 0.000 2.333 526 D HA 0.172 4.811 4.640 -0.001 0.000 0.208 526 D C 0.502 176.466 176.300 -0.559 0.000 0.984 526 D CA 1.102 54.831 54.000 -0.451 0.000 0.873 526 D CB 0.145 40.490 40.800 -0.759 0.000 0.935 526 D HN 0.595 nan 8.370 nan 0.000 0.521 527 Y N -1.768 118.573 120.300 0.069 0.000 2.664 527 Y HA 0.192 4.741 4.550 -0.001 0.000 0.278 527 Y C 0.089 176.093 175.900 0.174 0.000 1.130 527 Y CA -0.339 57.820 58.100 0.099 0.000 1.260 527 Y CB 0.664 39.179 38.460 0.092 0.000 1.369 527 Y HN -0.220 nan 8.280 nan 0.000 0.499 528 Y N 0.659 121.063 120.300 0.174 0.000 2.294 528 Y HA 0.606 5.155 4.550 -0.001 0.000 0.329 528 Y C -0.315 175.632 175.900 0.078 0.000 1.135 528 Y CA -0.916 57.248 58.100 0.105 0.000 1.213 528 Y CB 0.892 39.413 38.460 0.101 0.000 1.141 528 Y HN 0.153 nan 8.280 nan 0.000 0.446 529 G N 3.504 112.263 108.800 -0.068 0.000 2.846 529 G HA2 0.414 4.373 3.960 -0.001 0.000 0.299 529 G HA3 0.414 4.373 3.960 -0.001 0.000 0.299 529 G C -1.726 173.109 174.900 -0.108 0.000 1.242 529 G CA -1.025 44.056 45.100 -0.032 0.000 0.800 529 G HN 0.700 nan 8.290 nan 0.000 0.538 530 N N -2.232 116.447 118.700 -0.035 0.000 2.321 530 N HA 0.489 5.229 4.740 -0.001 0.000 0.290 530 N C -1.074 174.400 175.510 -0.060 0.000 1.212 530 N CA -0.574 52.458 53.050 -0.030 0.000 0.767 530 N CB 1.893 40.421 38.487 0.068 0.000 1.494 530 N HN 0.478 nan 8.380 nan 0.000 0.479 531 c N 1.790 120.324 118.600 -0.109 0.000 2.442 531 c HA 0.770 5.339 4.570 -0.001 0.000 0.362 531 c C 0.226 174.073 174.090 -0.405 0.000 1.242 531 c CA -0.158 56.071 56.329 -0.167 0.000 1.741 531 c CB -1.935 40.493 42.510 -0.138 0.000 2.378 531 c HN 0.799 nan 8.230 nan 0.000 0.549 532 S N 0.000 115.510 115.700 -0.317 0.000 0.000 532 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 532 S CA 0.000 57.883 58.200 -0.528 0.000 0.000 532 S CB 0.000 62.842 63.200 -0.596 0.000 0.000 532 S HN 0.000 nan 8.310 nan 0.000 0.000