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 3hj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGGAcYcRIP AcIAGERRYG TcIYQGRLWA Fcc 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.976 174.990 -0.024 0.000 1.270 1 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 1 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 2 G N 3.302 112.084 108.800 -0.030 0.000 2.663 2 G HA2 0.483 4.442 3.960 -0.002 0.000 0.686 2 G HA3 0.483 4.442 3.960 -0.002 0.000 0.686 2 G C 0.944 175.819 174.900 -0.041 0.000 1.288 2 G CA 0.960 46.039 45.100 -0.035 0.000 0.836 2 G HN 2.816 nan 8.290 nan 0.000 0.584 3 G N -1.716 107.054 108.800 -0.051 0.000 2.162 3 G HA2 0.321 4.280 3.960 -0.002 0.000 0.260 3 G HA3 0.321 4.280 3.960 -0.002 0.000 0.260 3 G C 0.947 175.801 174.900 -0.077 0.000 0.976 3 G CA 1.506 46.569 45.100 -0.060 0.000 0.655 3 G HN 2.627 nan 8.290 nan 0.000 0.533 4 A N -1.922 120.848 122.820 -0.083 0.000 2.470 4 A HA 0.940 5.259 4.320 -0.002 0.000 0.271 4 A C 0.094 177.598 177.584 -0.133 0.000 1.269 4 A CA 0.109 52.096 52.037 -0.084 0.000 0.828 4 A CB 1.315 20.283 19.000 -0.053 0.000 1.374 4 A HN 1.191 nan 8.150 nan 0.000 0.454 5 c N -3.894 114.634 118.600 -0.120 0.000 3.213 5 c HA 0.988 5.557 4.570 -0.002 0.000 0.319 5 c C -0.191 173.822 174.090 -0.127 0.000 1.386 5 c CA 0.161 56.354 56.329 -0.226 0.000 1.494 5 c CB 0.886 43.151 42.510 -0.408 0.000 1.905 5 c HN 1.334 nan 8.230 nan 0.000 0.456 6 Y N -2.044 118.161 120.300 -0.158 0.000 2.705 6 Y HA 0.749 5.298 4.550 -0.002 0.000 0.332 6 Y C -0.717 175.170 175.900 -0.023 0.000 1.221 6 Y CA -1.316 56.734 58.100 -0.084 0.000 1.059 6 Y CB 0.356 38.766 38.460 -0.084 0.000 1.298 6 Y HN 0.916 nan 8.280 nan 0.000 0.459 7 c N 1.700 120.265 118.600 -0.058 0.000 2.417 7 c HA 1.049 5.618 4.570 -0.002 0.000 0.324 7 c C 0.455 174.637 174.090 0.153 0.000 1.240 7 c CA -0.351 55.995 56.329 0.027 0.000 1.632 7 c CB 0.382 42.726 42.510 -0.277 0.000 2.241 7 c HN 1.486 nan 8.230 nan 0.000 0.499 8 R N 1.778 122.499 120.500 0.368 0.000 2.651 8 R HA 0.892 5.231 4.340 -0.002 0.000 0.278 8 R C -1.573 174.951 176.300 0.373 0.000 1.010 8 R CA -0.386 55.944 56.100 0.383 0.000 0.896 8 R CB 0.695 31.099 30.300 0.173 0.000 1.211 8 R HN 0.820 nan 8.270 nan 0.000 0.456 9 I N 3.571 124.296 120.570 0.258 0.000 2.406 9 I HA 0.495 4.664 4.170 -0.002 0.000 0.290 9 I C -1.079 175.049 176.117 0.019 0.000 0.999 9 I CA -1.827 59.473 61.300 -0.000 0.000 1.124 9 I CB 2.835 40.647 38.000 -0.314 0.000 1.289 9 I HN 0.774 nan 8.210 nan 0.000 0.441 10 P HA 0.412 nan 4.420 nan 0.000 0.259 10 P C -0.215 177.100 177.300 0.025 0.000 1.233 10 P CA 0.231 63.325 63.100 -0.009 0.000 0.827 10 P CB 1.096 32.786 31.700 -0.017 0.000 1.154 11 A N -0.796 122.051 122.820 0.045 0.000 2.602 11 A HA 0.547 4.866 4.320 -0.002 0.000 0.290 11 A C -0.601 177.015 177.584 0.053 0.000 1.114 11 A CA -0.544 51.520 52.037 0.044 0.000 0.683 11 A CB 0.593 19.607 19.000 0.024 0.000 1.281 11 A HN 0.098 nan 8.150 nan 0.000 0.416 12 c N 0.759 119.384 118.600 0.041 0.000 2.649 12 c HA 0.418 4.987 4.570 -0.002 0.000 0.377 12 c C 0.758 174.861 174.090 0.022 0.000 1.321 12 c CA -0.569 55.779 56.329 0.032 0.000 2.368 12 c CB -0.607 41.914 42.510 0.019 0.000 2.597 12 c HN 0.560 nan 8.230 nan 0.000 0.678 13 I N 2.141 122.721 120.570 0.016 0.000 2.634 13 I HA 0.172 4.341 4.170 -0.002 0.000 0.284 13 I C 1.118 177.238 176.117 0.006 0.000 1.124 13 I CA -0.099 61.208 61.300 0.011 0.000 1.417 13 I CB -0.466 37.538 38.000 0.007 0.000 1.396 13 I HN 0.848 nan 8.210 nan 0.000 0.571 14 A N 4.570 127.393 122.820 0.005 0.000 2.584 14 A HA 0.354 4.673 4.320 -0.002 0.000 0.239 14 A C 1.333 178.918 177.584 0.001 0.000 1.043 14 A CA 0.833 52.871 52.037 0.002 0.000 0.756 14 A CB -0.560 18.441 19.000 0.001 0.000 0.963 14 A HN 1.444 nan 8.150 nan 0.000 0.511 15 G N 0.154 108.954 108.800 0.000 0.000 2.254 15 G HA2 0.209 4.168 3.960 -0.002 0.000 0.225 15 G HA3 0.209 4.168 3.960 -0.002 0.000 0.225 15 G C 0.334 175.237 174.900 0.005 0.000 1.003 15 G CA 0.949 46.049 45.100 0.001 0.000 0.622 15 G HN 1.835 nan 8.290 nan 0.000 0.507 16 E N 0.684 120.887 120.200 0.005 0.000 2.254 16 E HA 0.876 5.225 4.350 -0.002 0.000 0.258 16 E C 0.079 176.689 176.600 0.016 0.000 1.033 16 E CA -0.632 55.778 56.400 0.016 0.000 0.893 16 E CB 0.917 30.618 29.700 0.002 0.000 1.204 16 E HN 0.457 nan 8.360 nan 0.000 0.425 17 R N -0.010 120.517 120.500 0.045 0.000 2.795 17 R HA 0.463 4.802 4.340 -0.002 0.000 0.275 17 R C -0.633 175.654 176.300 -0.022 0.000 0.981 17 R CA -0.993 55.084 56.100 -0.037 0.000 0.917 17 R CB 1.899 32.102 30.300 -0.162 0.000 1.202 17 R HN 0.670 nan 8.270 nan 0.000 0.469 18 R N 1.765 122.216 120.500 -0.081 0.000 2.216 18 R HA 0.164 4.503 4.340 -0.002 0.000 0.332 18 R C -0.113 176.148 176.300 -0.064 0.000 1.056 18 R CA 0.279 56.375 56.100 -0.006 0.000 0.901 18 R CB 0.347 30.659 30.300 0.020 0.000 1.039 18 R HN 0.619 nan 8.270 nan 0.000 0.456 19 Y N 2.717 123.041 120.300 0.040 0.000 2.458 19 Y HA 0.312 4.862 4.550 0.001 0.000 0.254 19 Y C 1.281 177.343 175.900 0.270 0.000 1.120 19 Y CA 0.699 58.882 58.100 0.140 0.000 1.282 19 Y CB 1.561 40.099 38.460 0.129 0.000 1.109 19 Y HN 0.873 nan 8.280 nan 0.000 0.526 20 G N -1.134 107.939 108.800 0.454 0.000 2.498 20 G HA2 0.324 4.283 3.960 -0.002 0.000 0.181 20 G HA3 0.324 4.283 3.960 -0.002 0.000 0.181 20 G C -1.263 173.818 174.900 0.301 0.000 1.169 20 G CA -0.602 44.689 45.100 0.317 0.000 0.992 20 G HN -0.212 nan 8.290 nan 0.000 0.490 21 T N -0.383 114.295 114.554 0.206 0.000 2.912 21 T HA 0.567 4.916 4.350 -0.002 0.000 0.299 21 T C -0.667 174.119 174.700 0.143 0.000 1.052 21 T CA -0.227 61.991 62.100 0.195 0.000 0.996 21 T CB 1.426 70.374 68.868 0.133 0.000 1.070 21 T HN 0.782 nan 8.240 nan 0.000 0.465 22 c N 2.687 121.426 118.600 0.232 0.000 2.366 22 c HA 0.678 5.247 4.570 -0.002 0.000 0.345 22 c C 0.189 174.440 174.090 0.269 0.000 1.209 22 c CA -0.975 55.454 56.329 0.167 0.000 2.050 22 c CB -0.320 42.267 42.510 0.129 0.000 2.359 22 c HN 0.765 nan 8.230 nan 0.000 0.527 23 I N 2.578 123.260 120.570 0.185 0.000 2.355 23 I HA 0.366 4.536 4.170 -0.002 0.000 0.288 23 I C -0.918 175.351 176.117 0.252 0.000 0.999 23 I CA -0.222 61.219 61.300 0.235 0.000 1.163 23 I CB 0.693 38.768 38.000 0.125 0.000 1.316 23 I HN 0.678 nan 8.210 nan 0.000 0.454 24 Y N 6.219 126.640 120.300 0.203 0.000 2.362 24 Y HA 0.223 4.766 4.550 -0.011 0.000 0.326 24 Y C -0.110 175.941 175.900 0.253 0.000 1.083 24 Y CA -0.786 57.358 58.100 0.075 0.000 1.073 24 Y CB 1.171 39.442 38.460 -0.316 0.000 1.211 24 Y HN 0.574 nan 8.280 nan 0.000 0.433 25 Q N 4.376 123.944 119.800 -0.387 0.000 2.457 25 Q HA -0.216 4.123 4.340 -0.002 0.000 0.283 25 Q C 1.047 177.017 176.000 -0.049 0.000 1.234 25 Q CA 1.694 57.299 55.803 -0.330 0.000 0.877 25 Q CB -1.735 26.664 28.738 -0.566 0.000 1.250 25 Q HN 1.724 nan 8.270 nan 0.000 0.481 26 G N -0.727 108.085 108.800 0.021 0.000 2.148 26 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.254 26 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.254 26 G C 0.136 175.077 174.900 0.069 0.000 0.981 26 G CA 0.792 45.916 45.100 0.039 0.000 0.670 26 G HN 0.332 nan 8.290 nan 0.000 0.528 27 R N -1.113 119.483 120.500 0.159 0.000 2.854 27 R HA 0.837 5.176 4.340 -0.002 0.000 0.271 27 R C 0.160 176.572 176.300 0.187 0.000 0.996 27 R CA -0.719 55.428 56.100 0.079 0.000 0.961 27 R CB 1.127 31.384 30.300 -0.072 0.000 1.182 27 R HN 0.162 nan 8.270 nan 0.000 0.479 28 L N 1.467 122.687 121.223 -0.004 0.000 2.325 28 L HA 0.586 4.925 4.340 -0.002 0.000 0.279 28 L C -0.961 175.866 176.870 -0.073 0.000 1.054 28 L CA -0.335 54.569 54.840 0.107 0.000 0.804 28 L CB 0.878 42.965 42.059 0.046 0.000 1.200 28 L HN 0.432 nan 8.230 nan 0.000 0.436 29 W N 0.735 122.090 121.300 0.092 0.000 3.031 29 W HA 0.698 5.363 4.660 0.010 0.000 0.337 29 W C -0.382 176.200 176.519 0.106 0.000 1.187 29 W CA -0.891 56.512 57.345 0.096 0.000 1.166 29 W CB 1.470 30.995 29.460 0.108 0.000 1.437 29 W HN 0.427 nan 8.180 nan 0.000 0.551 30 A N 2.059 125.073 122.820 0.324 0.000 2.450 30 A HA 0.436 4.755 4.320 -0.002 0.000 0.255 30 A C -1.211 176.559 177.584 0.311 0.000 1.096 30 A CA -0.156 52.034 52.037 0.255 0.000 0.778 30 A CB -0.152 18.946 19.000 0.163 0.000 1.031 30 A HN 0.544 nan 8.150 nan 0.000 0.494 31 F N 3.509 123.542 119.950 0.138 0.000 2.404 31 F HA 0.521 5.046 4.527 -0.004 0.000 0.358 31 F C -0.341 175.542 175.800 0.139 0.000 1.120 31 F CA -1.163 56.902 58.000 0.109 0.000 1.144 31 F CB 0.532 39.590 39.000 0.096 0.000 1.133 31 F HN 0.509 nan 8.300 nan 0.000 0.495 32 c N 5.436 123.816 118.600 -0.368 0.000 2.455 32 c HA 0.779 5.348 4.570 -0.002 0.000 0.320 32 c C -0.495 173.369 174.090 -0.376 0.000 1.226 32 c CA -0.802 55.392 56.329 -0.225 0.000 1.569 32 c CB 0.012 42.475 42.510 -0.078 0.000 2.200 32 c HN 1.007 nan 8.230 nan 0.000 0.491 33 c N 0.000 118.490 118.600 -0.184 0.000 2.653 33 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 33 c CA 0.000 56.180 56.329 -0.248 0.000 1.963 33 c CB 0.000 42.143 42.510 -0.611 0.000 2.134 33 c HN 0.000 nan 8.230 nan 0.000 0.568