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_K DATA FIRST_RESID 3 DATA SEQUENCE ScEPGKTFKD KcNTcRcGAD GKSAAcTLKA cPN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.487 174.600 -0.188 0.000 1.055 3 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 4 c N -0.335 118.152 118.600 -0.189 0.000 3.249 4 c HA 0.732 5.290 4.570 -0.020 0.000 0.350 4 c C -1.193 172.803 174.090 -0.157 0.000 1.431 4 c CA -0.978 55.176 56.329 -0.292 0.000 1.209 4 c CB 0.422 42.571 42.510 -0.602 0.000 1.546 4 c HN 1.029 nan 8.230 nan 0.000 0.450 5 E N 1.902 122.016 120.200 -0.143 0.000 2.070 5 E HA 0.307 4.645 4.350 -0.020 0.000 0.282 5 E C -2.451 174.142 176.600 -0.012 0.000 1.104 5 E CA -1.186 55.179 56.400 -0.058 0.000 0.876 5 E CB 0.173 29.849 29.700 -0.040 0.000 1.055 5 E HN 0.355 nan 8.360 nan 0.000 0.401 6 P HA -0.174 nan 4.420 nan 0.000 0.261 6 P C 0.889 178.211 177.300 0.037 0.000 1.158 6 P CA 1.251 64.364 63.100 0.021 0.000 0.758 6 P CB 0.400 32.106 31.700 0.011 0.000 0.763 7 G N 1.459 110.292 108.800 0.055 0.000 2.220 7 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.269 7 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.269 7 G C 0.367 175.309 174.900 0.069 0.000 0.977 7 G CA 0.063 45.196 45.100 0.054 0.000 0.634 7 G HN 0.653 nan 8.290 nan 0.000 0.539 8 K N 2.075 122.531 120.400 0.094 0.000 2.258 8 K HA 0.457 4.766 4.320 -0.020 0.000 0.284 8 K C 0.604 177.330 176.600 0.210 0.000 1.051 8 K CA 0.407 56.763 56.287 0.116 0.000 0.923 8 K CB 0.561 33.114 32.500 0.089 0.000 1.046 8 K HN 0.380 nan 8.250 nan 0.000 0.474 9 T N 3.325 117.963 114.554 0.141 0.000 2.727 9 T HA 0.355 4.693 4.350 -0.020 0.000 0.295 9 T C 0.500 175.289 174.700 0.149 0.000 0.915 9 T CA -0.611 61.546 62.100 0.094 0.000 1.066 9 T CB -0.414 68.459 68.868 0.009 0.000 0.891 9 T HN 0.405 nan 8.240 nan 0.000 0.516 10 F N 0.943 120.893 119.950 -0.000 0.000 2.747 10 F HA 0.819 5.346 4.527 -0.000 0.000 0.376 10 F C 0.064 175.864 175.800 -0.000 0.000 1.256 10 F CA -1.678 56.322 58.000 -0.000 0.000 1.121 10 F CB 1.236 40.236 39.000 -0.000 0.000 1.654 10 F HN 0.534 nan 8.300 nan 0.000 0.491 11 K N 0.925 121.409 120.400 0.140 0.000 2.687 11 K HA 0.198 4.506 4.320 -0.020 0.000 0.249 11 K C -1.709 174.968 176.600 0.129 0.000 0.994 11 K CA -0.544 55.742 56.287 -0.000 0.000 0.913 11 K CB 1.273 33.789 32.500 0.027 0.000 1.202 11 K HN 0.731 nan 8.250 nan 0.000 0.460 12 D N 2.793 123.226 120.400 0.054 0.000 2.356 12 D HA 0.094 4.722 4.640 -0.020 0.000 0.258 12 D C 0.850 177.181 176.300 0.052 0.000 1.279 12 D CA 0.099 54.170 54.000 0.118 0.000 1.016 12 D CB 0.862 41.721 40.800 0.098 0.000 1.107 12 D HN 0.474 nan 8.370 nan 0.000 0.544 13 K N -0.715 119.712 120.400 0.045 0.000 2.471 13 K HA -0.256 4.053 4.320 -0.020 0.000 0.228 13 K C 1.787 178.393 176.600 0.010 0.000 0.710 13 K CA 2.443 58.745 56.287 0.025 0.000 0.900 13 K CB -0.955 31.556 32.500 0.018 0.000 0.385 13 K HN 0.682 nan 8.250 nan 0.000 0.972 14 c N 0.387 118.987 118.600 -0.001 0.000 2.754 14 c HA 0.295 4.853 4.570 -0.020 0.000 0.276 14 c C 0.135 174.211 174.090 -0.024 0.000 1.264 14 c CA -1.059 55.265 56.329 -0.009 0.000 1.700 14 c CB -1.007 41.499 42.510 -0.007 0.000 1.885 14 c HN 0.203 nan 8.230 nan 0.000 0.607 15 N N 2.219 120.898 118.700 -0.035 0.000 2.405 15 N HA 0.388 5.116 4.740 -0.020 0.000 0.299 15 N C -0.454 174.992 175.510 -0.107 0.000 1.075 15 N CA 0.393 53.406 53.050 -0.062 0.000 0.884 15 N CB 1.992 40.443 38.487 -0.062 0.000 1.194 15 N HN 0.605 nan 8.380 nan 0.000 0.491 16 T N -1.167 113.313 114.554 -0.123 0.000 2.767 16 T HA 0.560 4.898 4.350 -0.020 0.000 0.288 16 T C 0.307 174.846 174.700 -0.268 0.000 0.963 16 T CA -0.520 61.473 62.100 -0.179 0.000 1.019 16 T CB -0.138 68.660 68.868 -0.117 0.000 0.923 16 T HN 0.355 nan 8.240 nan 0.000 0.468 17 c N 2.785 121.079 118.600 -0.511 0.000 2.564 17 c HA 0.817 5.376 4.570 -0.020 0.000 0.381 17 c C 0.253 174.012 174.090 -0.553 0.000 1.297 17 c CA -1.152 54.805 56.329 -0.619 0.000 1.846 17 c CB 1.234 43.127 42.510 -1.029 0.000 2.198 17 c HN 0.965 nan 8.230 nan 0.000 0.507 18 R N -0.144 120.169 120.500 -0.312 0.000 2.510 18 R HA 0.358 4.686 4.340 -0.020 0.000 0.294 18 R C -1.219 175.165 176.300 0.140 0.000 1.056 18 R CA -0.210 55.860 56.100 -0.049 0.000 0.918 18 R CB 1.410 31.692 30.300 -0.030 0.000 1.187 18 R HN 0.846 nan 8.270 nan 0.000 0.437 19 c N 3.162 121.975 118.600 0.356 0.000 2.634 19 c HA 0.282 4.840 4.570 -0.020 0.000 0.418 19 c C 1.501 175.676 174.090 0.141 0.000 1.373 19 c CA 0.280 56.798 56.329 0.315 0.000 1.756 19 c CB -0.550 42.091 42.510 0.218 0.000 2.589 19 c HN 0.945 nan 8.230 nan 0.000 0.602 20 G N 3.653 112.517 108.800 0.107 0.000 2.570 20 G HA2 0.439 4.387 3.960 -0.020 0.000 0.276 20 G HA3 0.439 4.387 3.960 -0.020 0.000 0.276 20 G C 0.955 175.881 174.900 0.043 0.000 1.346 20 G CA 0.280 45.417 45.100 0.062 0.000 1.034 20 G HN 1.209 nan 8.290 nan 0.000 0.512 21 A N 0.106 122.944 122.820 0.029 0.000 1.841 21 A HA -0.059 4.249 4.320 -0.020 0.000 0.214 21 A C 1.996 179.589 177.584 0.015 0.000 1.195 21 A CA 2.249 54.298 52.037 0.020 0.000 0.611 21 A CB -0.769 18.241 19.000 0.015 0.000 0.835 21 A HN 0.665 nan 8.150 nan 0.000 0.443 22 D N -0.991 119.417 120.400 0.013 0.000 2.411 22 D HA 0.130 4.758 4.640 -0.020 0.000 0.226 22 D C 1.228 177.529 176.300 0.003 0.000 0.988 22 D CA 1.153 55.157 54.000 0.007 0.000 0.938 22 D CB -1.116 39.689 40.800 0.008 0.000 0.883 22 D HN 0.993 nan 8.370 nan 0.000 0.525 23 G N 0.904 109.707 108.800 0.006 0.000 2.166 23 G HA2 -0.398 3.550 3.960 -0.020 0.000 0.260 23 G HA3 -0.398 3.550 3.960 -0.020 0.000 0.260 23 G C 0.848 175.736 174.900 -0.020 0.000 0.986 23 G CA 1.039 46.134 45.100 -0.009 0.000 0.683 23 G HN 0.678 nan 8.290 nan 0.000 0.527 24 K N -0.547 119.852 120.400 -0.002 0.000 2.521 24 K HA 0.453 4.761 4.320 -0.020 0.000 0.213 24 K C 0.822 177.435 176.600 0.022 0.000 1.223 24 K CA 0.757 57.041 56.287 -0.004 0.000 1.013 24 K CB 0.169 32.666 32.500 -0.005 0.000 1.017 24 K HN 0.828 nan 8.250 nan 0.000 0.591 25 S N -0.342 115.383 115.700 0.040 0.000 2.726 25 S HA 0.922 5.380 4.470 -0.020 0.000 0.308 25 S C -0.381 174.278 174.600 0.100 0.000 1.115 25 S CA -0.353 57.882 58.200 0.058 0.000 0.965 25 S CB 1.947 65.171 63.200 0.040 0.000 1.145 25 S HN 0.495 nan 8.310 nan 0.000 0.532 26 A N -0.179 122.701 122.820 0.100 0.000 2.540 26 A HA 0.871 5.180 4.320 -0.020 0.000 0.291 26 A C -1.306 176.307 177.584 0.048 0.000 1.083 26 A CA -0.526 51.581 52.037 0.116 0.000 0.650 26 A CB 0.544 19.689 19.000 0.242 0.000 1.292 26 A HN 1.999 nan 8.150 nan 0.000 0.435 27 A N -0.196 122.629 122.820 0.008 0.000 2.319 27 A HA 0.675 4.984 4.320 -0.020 0.000 0.310 27 A C -0.485 177.053 177.584 -0.076 0.000 1.152 27 A CA -0.333 51.690 52.037 -0.024 0.000 0.783 27 A CB 0.254 19.243 19.000 -0.018 0.000 1.184 27 A HN 1.506 nan 8.150 nan 0.000 0.474 28 c N 0.791 119.349 118.600 -0.071 0.000 2.848 28 c HA 0.848 5.406 4.570 -0.020 0.000 0.317 28 c C 0.935 174.983 174.090 -0.070 0.000 1.260 28 c CA -0.349 55.918 56.329 -0.104 0.000 1.656 28 c CB 1.761 44.210 42.510 -0.102 0.000 2.174 28 c HN 0.985 nan 8.230 nan 0.000 0.479 29 T N -0.258 114.251 114.554 -0.075 0.000 2.813 29 T HA 0.460 4.798 4.350 -0.020 0.000 0.297 29 T C -0.145 174.531 174.700 -0.040 0.000 1.036 29 T CA -0.293 61.776 62.100 -0.051 0.000 1.044 29 T CB 0.203 69.040 68.868 -0.052 0.000 0.993 29 T HN 0.531 nan 8.240 nan 0.000 0.535 30 L N 0.806 122.012 121.223 -0.028 0.000 3.096 30 L HA 0.331 4.659 4.340 -0.020 0.000 0.247 30 L C 0.705 177.565 176.870 -0.016 0.000 1.321 30 L CA -0.542 54.286 54.840 -0.020 0.000 1.044 30 L CB -0.249 41.800 42.059 -0.015 0.000 1.434 30 L HN 0.558 nan 8.230 nan 0.000 0.533 31 K N 1.063 121.452 120.400 -0.018 0.000 2.126 31 K HA 0.614 4.923 4.320 -0.020 0.000 0.257 31 K C 0.226 176.820 176.600 -0.010 0.000 1.007 31 K CA -0.416 55.862 56.287 -0.014 0.000 0.928 31 K CB 1.583 34.073 32.500 -0.016 0.000 1.013 31 K HN 0.207 nan 8.250 nan 0.000 0.473 32 A N 1.807 124.623 122.820 -0.007 0.000 2.276 32 A HA 0.296 4.604 4.320 -0.020 0.000 0.300 32 A C -0.480 177.102 177.584 -0.003 0.000 1.235 32 A CA -0.683 51.352 52.037 -0.004 0.000 0.867 32 A CB 0.093 19.091 19.000 -0.003 0.000 1.137 32 A HN 0.731 nan 8.150 nan 0.000 0.527 33 c N 4.725 123.324 118.600 -0.002 0.000 2.350 33 c HA 0.565 5.123 4.570 -0.020 0.000 0.348 33 c C -1.844 172.247 174.090 0.002 0.000 1.260 33 c CA -1.002 55.326 56.329 -0.000 0.000 1.966 33 c CB 0.660 43.171 42.510 0.001 0.000 2.380 33 c HN 0.759 nan 8.230 nan 0.000 0.535 34 P HA 0.088 nan 4.420 nan 0.000 0.271 34 P C -0.450 176.852 177.300 0.004 0.000 1.233 34 P CA 0.516 63.617 63.100 0.002 0.000 0.764 34 P CB 0.514 32.215 31.700 0.001 0.000 0.825 35 N N 0.000 118.702 118.700 0.004 0.000 1.763 35 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 35 N CA 0.000 53.053 53.050 0.005 0.000 0.885 35 N CB 0.000 38.490 38.487 0.005 0.000 1.341 35 N HN 0.000 nan 8.380 nan 0.000 0.667