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 2nlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIEGTcYRG KAKccK 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 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.846 40.800 0.077 0.000 0.688 2 H N -0.525 118.519 119.070 -0.044 0.000 2.319 2 H HA -0.199 4.357 4.556 0.001 0.000 0.299 2 H C 1.353 176.691 175.328 0.015 0.000 1.092 2 H CA 2.163 58.175 56.048 -0.061 0.000 1.302 2 H CB -0.118 29.688 29.762 0.073 0.000 1.373 2 H HN 0.483 8.763 8.280 0.000 0.000 0.497 3 Y N 1.927 122.211 120.300 -0.028 0.000 2.053 3 Y HA -0.294 4.257 4.550 0.001 0.000 0.277 3 Y C 2.534 178.365 175.900 -0.116 0.000 1.159 3 Y CA 2.330 60.387 58.100 -0.071 0.000 1.125 3 Y CB -0.465 38.009 38.460 0.023 0.000 0.969 3 Y HN 0.248 8.528 8.280 0.000 0.000 0.492 4 N N -0.545 118.202 118.700 0.079 0.000 2.188 4 N HA -0.217 4.523 4.740 0.001 0.000 0.184 4 N C 2.125 177.561 175.510 -0.123 0.000 1.018 4 N CA 1.337 54.386 53.050 -0.002 0.000 0.858 4 N CB -1.076 37.453 38.487 0.070 0.000 0.989 4 N HN 0.518 8.898 8.380 0.000 0.000 0.426 5 c N 0.385 118.897 118.600 -0.147 0.000 2.436 5 c HA -0.032 4.539 4.570 0.001 0.000 0.277 5 c C 2.719 176.680 174.090 -0.214 0.000 1.241 5 c CA 0.673 56.901 56.329 -0.169 0.000 1.721 5 c CB -0.944 41.456 42.510 -0.182 0.000 2.043 5 c HN 0.202 8.432 8.230 0.000 0.000 0.472 6 V N 1.839 121.555 119.914 -0.330 0.000 2.379 6 V HA -0.131 3.990 4.120 0.001 0.000 0.245 6 V C 2.834 178.757 176.094 -0.284 0.000 1.044 6 V CA 2.355 64.462 62.300 -0.321 0.000 1.036 6 V CB -0.904 30.641 31.823 -0.463 0.000 0.664 6 V HN 0.826 9.016 8.190 0.000 0.000 0.453 7 S N 1.092 116.566 115.700 -0.378 0.000 2.419 7 S HA -0.161 4.309 4.470 0.001 0.000 0.233 7 S C 1.807 176.298 174.600 -0.182 0.000 1.016 7 S CA 1.540 59.544 58.200 -0.326 0.000 0.974 7 S CB -0.532 62.370 63.200 -0.496 0.000 0.786 7 S HN 0.718 9.028 8.310 0.000 0.000 0.492 8 S N -0.486 115.123 115.700 -0.152 0.000 2.597 8 S HA 0.571 5.041 4.470 0.001 0.000 0.224 8 S C 1.334 175.887 174.600 -0.080 0.000 0.955 8 S CA 0.293 58.437 58.200 -0.093 0.000 0.933 8 S CB -0.134 63.023 63.200 -0.072 0.000 0.788 8 S HN 1.431 9.741 8.310 0.000 0.000 0.488 9 G N -0.183 108.561 108.800 -0.093 0.000 2.218 9 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 9 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 9 G C 0.477 175.337 174.900 -0.068 0.000 0.994 9 G CA -0.248 44.810 45.100 -0.070 0.000 0.637 9 G HN 1.038 9.328 8.290 0.000 0.000 0.505 10 G N -0.521 108.228 108.800 -0.086 0.000 2.537 10 G HA2 0.696 4.657 3.960 0.001 0.000 0.297 10 G HA3 0.696 4.657 3.960 0.001 0.000 0.297 10 G C -0.133 174.719 174.900 -0.080 0.000 1.310 10 G CA 0.368 45.423 45.100 -0.076 0.000 1.027 10 G HN 1.190 9.480 8.290 0.000 0.000 0.505 11 Q N -2.096 117.664 119.800 -0.066 0.000 2.389 11 Q HA 0.511 4.852 4.340 0.001 0.000 0.277 11 Q C -1.521 174.436 176.000 -0.072 0.000 1.082 11 Q CA -0.850 54.922 55.803 -0.052 0.000 0.810 11 Q CB 1.623 30.354 28.738 -0.012 0.000 1.374 11 Q HN 0.427 8.697 8.270 0.000 0.000 0.422 12 c N 3.199 121.755 118.600 -0.074 0.000 2.325 12 c HA 0.631 5.202 4.570 0.001 0.000 0.347 12 c C -0.299 173.755 174.090 -0.060 0.000 1.263 12 c CA -0.413 55.810 56.329 -0.177 0.000 1.806 12 c CB -1.205 41.056 42.510 -0.415 0.000 2.405 12 c HN 0.651 8.881 8.230 0.000 0.000 0.537 13 L N 2.734 123.904 121.223 -0.087 0.000 2.436 13 L HA 0.316 4.656 4.340 0.001 0.000 0.268 13 L C -0.085 176.784 176.870 -0.003 0.000 0.974 13 L CA -0.574 54.281 54.840 0.025 0.000 0.826 13 L CB 1.708 43.787 42.059 0.033 0.000 1.291 13 L HN 0.639 8.869 8.230 0.000 0.000 0.406 14 Y N 0.512 120.853 120.300 0.068 0.000 2.314 14 Y HA -0.180 4.371 4.550 0.001 0.000 0.293 14 Y C 2.147 178.068 175.900 0.034 0.000 1.129 14 Y CA 1.575 59.714 58.100 0.064 0.000 1.201 14 Y CB 0.327 38.834 38.460 0.078 0.000 0.999 14 Y HN 0.762 9.042 8.280 0.000 0.000 0.541 15 S N -0.600 115.202 115.700 0.169 0.000 3.200 15 S HA 0.566 5.037 4.470 0.001 0.000 0.173 15 S C 0.722 175.351 174.600 0.049 0.000 0.768 15 S CA -0.185 58.072 58.200 0.096 0.000 1.018 15 S CB -0.693 62.556 63.200 0.082 0.000 0.769 15 S HN 0.057 8.367 8.310 0.000 0.000 0.736 16 A N 0.659 123.500 122.820 0.035 0.000 2.363 16 A HA 0.561 4.882 4.320 0.001 0.000 0.270 16 A C 0.140 177.726 177.584 0.004 0.000 1.121 16 A CA -0.539 51.504 52.037 0.010 0.000 0.800 16 A CB -0.407 18.593 19.000 0.000 0.000 1.052 16 A HN 0.738 8.888 8.150 0.000 0.000 0.493 17 c N 4.398 122.991 118.600 -0.012 0.000 2.527 17 c HA 0.481 5.052 4.570 0.001 0.000 0.396 17 c C -1.327 172.744 174.090 -0.031 0.000 1.289 17 c CA -0.614 55.704 56.329 -0.018 0.000 2.047 17 c CB -0.061 42.434 42.510 -0.024 0.000 2.568 17 c HN 0.775 9.005 8.230 0.000 0.000 0.573 18 P HA 0.169 4.589 4.420 0.000 0.000 0.272 18 P C -0.045 177.196 177.300 -0.100 0.000 1.240 18 P CA -0.332 62.740 63.100 -0.047 0.000 0.791 18 P CB 0.565 32.256 31.700 -0.015 0.000 0.978 19 I N 1.444 121.899 120.570 -0.192 0.000 2.919 19 I HA -0.190 3.981 4.170 0.001 0.000 0.303 19 I C 0.382 176.240 176.117 -0.432 0.000 1.221 19 I CA 0.498 61.524 61.300 -0.456 0.000 1.444 19 I CB -0.636 36.965 38.000 -0.666 0.000 1.331 19 I HN 0.465 8.675 8.210 0.000 0.000 0.572 20 F N 2.124 122.072 119.950 -0.004 0.000 2.953 20 F HA -0.262 4.265 4.527 0.001 0.000 0.292 20 F C 0.628 176.423 175.800 -0.009 0.000 0.747 20 F CA 0.561 58.557 58.000 -0.006 0.000 1.222 20 F CB -2.454 36.543 39.000 -0.005 0.000 1.457 20 F HN 0.664 8.964 8.300 0.000 0.000 0.383 21 T N -1.576 113.015 114.554 0.063 0.000 2.916 21 T HA 0.778 5.129 4.350 0.001 0.000 0.292 21 T C -0.670 174.033 174.700 0.005 0.000 1.064 21 T CA -0.666 61.456 62.100 0.038 0.000 1.011 21 T CB 3.355 72.235 68.868 0.020 0.000 1.152 21 T HN 0.405 8.645 8.240 0.000 0.000 0.510 22 K N 0.861 121.262 120.400 0.002 0.000 2.477 22 K HA 0.619 4.940 4.320 0.001 0.000 0.255 22 K C -1.053 175.537 176.600 -0.017 0.000 0.952 22 K CA -1.174 55.108 56.287 -0.008 0.000 0.826 22 K CB 1.706 34.206 32.500 -0.000 0.000 1.331 22 K HN 0.602 8.852 8.250 0.000 0.000 0.437 23 I N 2.100 122.657 120.570 -0.021 0.000 2.664 23 I HA -0.019 4.152 4.170 0.001 0.000 0.284 23 I C -0.239 175.861 176.117 -0.027 0.000 1.154 23 I CA 0.653 61.936 61.300 -0.028 0.000 1.402 23 I CB 0.103 38.087 38.000 -0.026 0.000 1.395 23 I HN 0.584 8.794 8.210 0.000 0.000 0.545 24 E N 5.840 126.019 120.200 -0.035 0.000 3.132 24 E HA 0.484 4.834 4.350 0.001 0.000 0.241 24 E C 0.212 176.786 176.600 -0.043 0.000 1.196 24 E CA -0.459 55.921 56.400 -0.033 0.000 0.869 24 E CB 1.225 30.908 29.700 -0.029 0.000 1.387 24 E HN 0.905 9.265 8.360 0.000 0.000 0.393 25 G N 1.377 110.151 108.800 -0.042 0.000 2.582 25 G HA2 -0.177 3.784 3.960 0.001 0.000 0.222 25 G HA3 -0.177 3.784 3.960 0.001 0.000 0.222 25 G C -0.107 174.751 174.900 -0.070 0.000 1.311 25 G CA -0.447 44.624 45.100 -0.048 0.000 0.915 25 G HN 0.474 8.764 8.290 0.000 0.000 0.528 26 T N -3.213 111.293 114.554 -0.082 0.000 2.838 26 T HA 0.782 5.132 4.350 0.001 0.000 0.292 26 T C -0.243 174.356 174.700 -0.167 0.000 1.113 26 T CA 0.004 62.034 62.100 -0.118 0.000 1.008 26 T CB 1.861 70.680 68.868 -0.081 0.000 1.259 26 T HN 1.779 10.019 8.240 0.000 0.000 0.520 27 c N -0.162 118.275 118.600 -0.271 0.000 3.080 27 c HA 0.716 5.286 4.570 0.001 0.000 0.307 27 c C -0.991 172.930 174.090 -0.282 0.000 1.311 27 c CA -0.817 55.271 56.329 -0.402 0.000 1.533 27 c CB -0.132 41.833 42.510 -0.907 0.000 1.970 27 c HN 1.117 9.347 8.230 0.000 0.000 0.467 28 Y N 0.743 121.022 120.300 -0.034 0.000 3.128 28 Y HA -0.207 4.344 4.550 0.001 0.000 0.187 28 Y C 0.899 176.792 175.900 -0.012 0.000 1.597 28 Y CA 0.006 58.081 58.100 -0.041 0.000 1.183 28 Y CB -1.106 37.291 38.460 -0.106 0.000 1.454 28 Y HN 0.890 9.170 8.280 0.000 0.000 0.460 29 R N -1.544 119.039 120.500 0.138 0.000 3.422 29 R HA -0.232 4.109 4.340 0.001 0.000 0.267 29 R C 1.097 177.433 176.300 0.060 0.000 1.074 29 R CA 1.449 57.600 56.100 0.085 0.000 0.718 29 R CB -2.149 28.203 30.300 0.087 0.000 1.157 29 R HN 1.633 9.903 8.270 0.000 0.000 0.440 30 G N -0.638 108.179 108.800 0.028 0.000 2.168 30 G HA2 -0.411 3.549 3.960 0.001 0.000 0.263 30 G HA3 -0.411 3.549 3.960 0.001 0.000 0.263 30 G C 0.935 175.834 174.900 -0.001 0.000 0.977 30 G CA 0.971 46.070 45.100 -0.002 0.000 0.659 30 G HN 0.499 8.789 8.290 0.000 0.000 0.533 31 K N -0.100 120.313 120.400 0.022 0.000 2.361 31 K HA 0.498 4.819 4.320 0.001 0.000 0.196 31 K C 1.321 177.887 176.600 -0.058 0.000 1.039 31 K CA 0.842 57.166 56.287 0.061 0.000 1.001 31 K CB 0.405 33.028 32.500 0.204 0.000 0.795 31 K HN 0.611 8.861 8.250 0.000 0.000 0.495 32 A N 1.403 124.062 122.820 -0.269 0.000 2.350 32 A HA 0.471 4.792 4.320 0.001 0.000 0.318 32 A C -0.913 176.512 177.584 -0.265 0.000 1.132 32 A CA -0.802 50.973 52.037 -0.437 0.000 0.811 32 A CB 1.033 19.503 19.000 -0.883 0.000 1.313 32 A HN -0.039 8.111 8.150 0.000 0.000 0.454 33 K N -0.079 120.199 120.400 -0.203 0.000 2.110 33 K HA 0.424 4.744 4.320 0.001 0.000 0.263 33 K C -0.836 175.667 176.600 -0.163 0.000 0.975 33 K CA -0.375 55.829 56.287 -0.139 0.000 0.895 33 K CB 1.682 34.135 32.500 -0.077 0.000 1.060 33 K HN 0.604 8.854 8.250 0.000 0.000 0.448 34 c N 3.282 121.801 118.600 -0.135 0.000 2.325 34 c HA 0.359 4.929 4.570 0.001 0.000 0.347 34 c C 0.034 174.075 174.090 -0.081 0.000 1.263 34 c CA -0.514 55.741 56.329 -0.124 0.000 1.806 34 c CB -1.230 41.211 42.510 -0.116 0.000 2.405 34 c HN 0.772 9.002 8.230 0.000 0.000 0.537 35 c N 7.094 125.654 118.600 -0.068 0.000 2.281 35 c HA 0.633 5.203 4.570 0.001 0.000 0.325 35 c C 0.248 174.318 174.090 -0.034 0.000 1.282 35 c CA -0.519 55.785 56.329 -0.041 0.000 1.640 35 c CB -0.427 42.066 42.510 -0.029 0.000 2.288 35 c HN 0.953 9.183 8.230 0.000 0.000 0.507 36 K N 0.000 120.386 120.400 -0.024 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 36 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 36 K HN 0.000 8.250 8.250 0.000 0.000 0.543