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 1gl1_1_I DATA FIRST_RESID 2 DATA SEQUENCE IScEPGKTFK DKcNTcRcGA DGKSAAcTLK AcPN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.099 176.117 -0.030 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 2 I CB 0.000 38.011 38.000 0.019 0.000 1.214 3 S N 3.785 119.446 115.700 -0.066 0.000 2.668 3 S HA 0.750 5.220 4.470 -0.000 0.000 0.277 3 S C -0.857 173.648 174.600 -0.158 0.000 1.170 3 S CA -0.675 57.475 58.200 -0.083 0.000 0.994 3 S CB 1.784 64.946 63.200 -0.065 0.000 1.051 3 S HN 0.795 nan 8.310 nan 0.000 0.484 4 c N 0.764 119.264 118.600 -0.166 0.000 3.291 4 c HA 0.658 5.228 4.570 -0.000 0.000 0.316 4 c C -0.757 173.246 174.090 -0.146 0.000 1.391 4 c CA -1.187 54.983 56.329 -0.265 0.000 1.394 4 c CB 0.634 42.837 42.510 -0.512 0.000 1.744 4 c HN 0.817 nan 8.230 nan 0.000 0.461 5 E N 2.018 122.135 120.200 -0.138 0.000 2.220 5 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 5 E C -2.369 174.225 176.600 -0.010 0.000 1.099 5 E CA -1.106 55.260 56.400 -0.057 0.000 0.907 5 E CB 0.145 29.820 29.700 -0.042 0.000 1.022 5 E HN 0.397 nan 8.360 nan 0.000 0.428 6 P HA -0.189 nan 4.420 nan 0.000 0.261 6 P C 0.897 178.220 177.300 0.038 0.000 1.158 6 P CA 1.329 64.442 63.100 0.021 0.000 0.758 6 P CB 0.355 32.062 31.700 0.011 0.000 0.763 7 G N 1.875 110.709 108.800 0.056 0.000 2.270 7 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.268 7 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.268 7 G C 0.350 175.296 174.900 0.077 0.000 0.982 7 G CA 0.379 45.513 45.100 0.057 0.000 0.628 7 G HN 0.535 nan 8.290 nan 0.000 0.544 8 K N 1.702 122.160 120.400 0.097 0.000 2.412 8 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 8 K C 0.500 177.229 176.600 0.214 0.000 1.027 8 K CA 0.433 56.795 56.287 0.125 0.000 0.989 8 K CB 0.585 33.146 32.500 0.102 0.000 0.935 8 K HN 0.086 nan 8.250 nan 0.000 0.475 9 T N 6.131 120.769 114.554 0.140 0.000 2.992 9 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 9 T C -0.130 174.645 174.700 0.125 0.000 1.027 9 T CA -0.364 61.788 62.100 0.086 0.000 1.001 9 T CB -0.857 68.024 68.868 0.021 0.000 1.005 9 T HN 0.393 nan 8.240 nan 0.000 0.599 10 F N 0.409 120.359 119.950 -0.000 0.000 2.461 10 F HA 0.768 5.295 4.527 -0.000 0.000 0.337 10 F C 0.167 175.967 175.800 -0.000 0.000 1.079 10 F CA -1.590 56.410 58.000 -0.000 0.000 1.032 10 F CB 1.144 40.144 39.000 -0.000 0.000 1.327 10 F HN 0.040 nan 8.300 nan 0.000 0.491 11 K N 1.584 122.025 120.400 0.068 0.000 2.413 11 K HA 0.161 4.481 4.320 -0.000 0.000 0.257 11 K C -0.962 175.675 176.600 0.061 0.000 0.946 11 K CA -0.666 55.590 56.287 -0.052 0.000 0.823 11 K CB 1.344 33.840 32.500 -0.005 0.000 1.109 11 K HN 0.862 nan 8.250 nan 0.000 0.427 12 D N 2.878 123.264 120.400 -0.023 0.000 2.233 12 D HA 0.051 4.691 4.640 -0.000 0.000 0.281 12 D C 0.773 177.097 176.300 0.040 0.000 1.175 12 D CA 0.313 54.355 54.000 0.070 0.000 1.034 12 D CB 0.702 41.521 40.800 0.031 0.000 1.133 12 D HN 0.508 nan 8.370 nan 0.000 0.519 13 K N -0.840 119.579 120.400 0.031 0.000 1.974 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.226 13 K C 1.850 178.454 176.600 0.006 0.000 1.039 13 K CA 2.247 58.546 56.287 0.020 0.000 1.022 13 K CB -0.391 32.119 32.500 0.016 0.000 0.746 13 K HN 0.547 nan 8.250 nan 0.000 0.445 14 c N -0.307 118.291 118.600 -0.004 0.000 3.183 14 c HA 0.372 4.942 4.570 -0.000 0.000 0.285 14 c C 0.043 174.118 174.090 -0.025 0.000 1.313 14 c CA -1.131 55.192 56.329 -0.011 0.000 1.711 14 c CB -0.844 41.661 42.510 -0.008 0.000 2.135 14 c HN 0.173 nan 8.230 nan 0.000 0.651 15 N N 2.048 120.727 118.700 -0.036 0.000 2.443 15 N HA 0.531 5.271 4.740 -0.000 0.000 0.293 15 N C -0.428 175.020 175.510 -0.103 0.000 1.159 15 N CA 0.423 53.437 53.050 -0.061 0.000 0.904 15 N CB 2.107 40.559 38.487 -0.058 0.000 1.214 15 N HN 0.625 nan 8.380 nan 0.000 0.513 16 T N -2.008 112.467 114.554 -0.130 0.000 2.888 16 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 16 T C -0.094 174.431 174.700 -0.292 0.000 1.017 16 T CA -0.527 61.453 62.100 -0.199 0.000 1.022 16 T CB 0.474 69.261 68.868 -0.135 0.000 1.013 16 T HN 0.496 nan 8.240 nan 0.000 0.465 17 c N 1.466 119.751 118.600 -0.525 0.000 3.080 17 c HA 0.865 5.435 4.570 -0.000 0.000 0.307 17 c C -0.558 173.234 174.090 -0.497 0.000 1.311 17 c CA -1.238 54.740 56.329 -0.586 0.000 1.533 17 c CB 1.656 43.620 42.510 -0.909 0.000 1.970 17 c HN 0.981 nan 8.230 nan 0.000 0.467 18 R N 0.281 120.650 120.500 -0.217 0.000 2.409 18 R HA 0.466 4.806 4.340 -0.000 0.000 0.313 18 R C -0.625 175.755 176.300 0.133 0.000 0.953 18 R CA -0.080 56.010 56.100 -0.017 0.000 0.849 18 R CB 1.021 31.315 30.300 -0.010 0.000 1.171 18 R HN 0.922 nan 8.270 nan 0.000 0.458 19 c N 3.142 121.937 118.600 0.325 0.000 2.611 19 c HA 0.423 4.993 4.570 -0.000 0.000 0.416 19 c C 1.401 175.575 174.090 0.140 0.000 1.366 19 c CA 0.055 56.571 56.329 0.311 0.000 1.761 19 c CB -0.658 41.981 42.510 0.215 0.000 2.619 19 c HN 0.947 nan 8.230 nan 0.000 0.606 20 G N 3.739 112.604 108.800 0.108 0.000 2.690 20 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 20 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 20 G C 0.835 175.762 174.900 0.044 0.000 1.233 20 G CA 0.154 45.291 45.100 0.062 0.000 0.847 20 G HN 1.522 nan 8.290 nan 0.000 0.588 21 A N -0.256 122.583 122.820 0.031 0.000 2.258 21 A HA 0.203 4.523 4.320 -0.000 0.000 0.206 21 A C 1.175 178.768 177.584 0.016 0.000 1.222 21 A CA 1.371 53.422 52.037 0.022 0.000 0.822 21 A CB -0.294 18.716 19.000 0.018 0.000 0.804 21 A HN 0.689 nan 8.150 nan 0.000 0.483 22 D N -4.766 115.644 120.400 0.017 0.000 2.594 22 D HA 0.287 4.927 4.640 -0.000 0.000 0.256 22 D C 0.961 177.264 176.300 0.005 0.000 1.393 22 D CA 0.421 54.427 54.000 0.009 0.000 0.797 22 D CB -0.752 40.053 40.800 0.009 0.000 1.110 22 D HN 0.325 nan 8.370 nan 0.000 0.495 23 G N 1.472 110.275 108.800 0.006 0.000 2.243 23 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.276 23 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.276 23 G C 1.218 176.109 174.900 -0.014 0.000 0.997 23 G CA 1.125 46.218 45.100 -0.011 0.000 0.693 23 G HN 0.457 nan 8.290 nan 0.000 0.529 24 K N 0.290 120.691 120.400 0.002 0.000 2.354 24 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 24 K C 1.145 177.755 176.600 0.017 0.000 1.045 24 K CA 1.325 57.614 56.287 0.003 0.000 1.026 24 K CB 0.199 32.701 32.500 0.004 0.000 0.866 24 K HN 0.780 nan 8.250 nan 0.000 0.530 25 S N -1.043 114.677 115.700 0.034 0.000 2.794 25 S HA 0.869 5.339 4.470 -0.000 0.000 0.299 25 S C -1.000 173.659 174.600 0.098 0.000 1.179 25 S CA -0.451 57.782 58.200 0.055 0.000 0.838 25 S CB 1.905 65.129 63.200 0.041 0.000 1.206 25 S HN 0.211 nan 8.310 nan 0.000 0.523 26 A N -0.520 122.364 122.820 0.108 0.000 2.586 26 A HA 0.851 5.171 4.320 -0.000 0.000 0.291 26 A C -1.173 176.449 177.584 0.063 0.000 1.062 26 A CA -0.413 51.707 52.037 0.138 0.000 0.666 26 A CB 0.520 19.706 19.000 0.311 0.000 1.281 26 A HN 2.043 nan 8.150 nan 0.000 0.421 27 A N 0.030 122.862 122.820 0.020 0.000 2.318 27 A HA 0.706 5.026 4.320 -0.000 0.000 0.324 27 A C -0.326 177.215 177.584 -0.071 0.000 1.170 27 A CA -0.336 51.691 52.037 -0.017 0.000 0.810 27 A CB 0.275 19.266 19.000 -0.014 0.000 1.198 27 A HN 1.541 nan 8.150 nan 0.000 0.484 28 c N 0.629 119.189 118.600 -0.066 0.000 2.971 28 c HA 0.824 5.394 4.570 -0.000 0.000 0.310 28 c C 0.906 174.955 174.090 -0.067 0.000 1.285 28 c CA -0.337 55.932 56.329 -0.101 0.000 1.593 28 c CB 1.759 44.210 42.510 -0.098 0.000 2.076 28 c HN 1.002 nan 8.230 nan 0.000 0.472 29 T N -0.159 114.351 114.554 -0.073 0.000 2.813 29 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 29 T C -0.068 174.608 174.700 -0.038 0.000 1.036 29 T CA -0.292 61.778 62.100 -0.050 0.000 1.044 29 T CB 0.216 69.054 68.868 -0.050 0.000 0.993 29 T HN 0.537 nan 8.240 nan 0.000 0.535 30 L N 0.594 121.801 121.223 -0.027 0.000 3.108 30 L HA 0.322 4.662 4.340 -0.000 0.000 0.251 30 L C 0.771 177.631 176.870 -0.016 0.000 1.315 30 L CA -0.550 54.278 54.840 -0.019 0.000 1.048 30 L CB -0.242 41.808 42.059 -0.014 0.000 1.432 30 L HN 0.568 nan 8.230 nan 0.000 0.543 31 K N 1.042 121.431 120.400 -0.018 0.000 2.138 31 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 31 K C 0.255 176.849 176.600 -0.010 0.000 1.015 31 K CA -0.352 55.927 56.287 -0.014 0.000 0.917 31 K CB 1.332 33.823 32.500 -0.016 0.000 1.021 31 K HN 0.199 nan 8.250 nan 0.000 0.485 32 A N 1.384 124.199 122.820 -0.007 0.000 2.290 32 A HA 0.362 4.682 4.320 -0.000 0.000 0.310 32 A C -0.630 176.952 177.584 -0.004 0.000 1.202 32 A CA -0.680 51.354 52.037 -0.005 0.000 0.837 32 A CB 0.289 19.287 19.000 -0.003 0.000 1.139 32 A HN 0.725 nan 8.150 nan 0.000 0.509 33 c N 3.695 122.294 118.600 -0.002 0.000 2.355 33 c HA 0.465 5.035 4.570 -0.000 0.000 0.332 33 c C -0.914 173.176 174.090 0.001 0.000 1.255 33 c CA -0.676 55.653 56.329 -0.001 0.000 1.792 33 c CB 0.948 43.459 42.510 0.001 0.000 2.300 33 c HN 0.842 nan 8.230 nan 0.000 0.515 34 P HA -0.122 nan 4.420 nan 0.000 0.217 34 P C 0.355 177.656 177.300 0.003 0.000 1.148 34 P CA 1.521 64.622 63.100 0.002 0.000 0.834 34 P CB 0.074 31.775 31.700 0.001 0.000 0.783 35 N N 0.000 118.703 118.700 0.004 0.000 1.763 35 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 35 N CA 0.000 53.054 53.050 0.006 0.000 0.885 35 N CB 0.000 38.491 38.487 0.007 0.000 1.341 35 N HN 0.000 nan 8.380 nan 0.000 0.667