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 3iyl_1_Q DATA FIRST_RESID 2 DATA SEQUENCE GNVQTSVNTY NITGDGNSFT PTSDMTSTAA PAIDLKPGVL N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 N N 1.484 120.190 118.700 0.010 0.000 2.292 3 N HA 0.127 4.867 4.740 -0.000 0.000 0.258 3 N C 1.021 176.539 175.510 0.013 0.000 1.261 3 N CA 0.253 53.309 53.050 0.010 0.000 0.845 3 N CB 1.208 39.700 38.487 0.008 0.000 1.064 3 N HN 0.052 nan 8.380 nan 0.000 0.471 4 V N 2.485 122.407 119.914 0.013 0.000 2.752 4 V HA -0.160 3.960 4.120 -0.000 0.000 0.306 4 V C 1.299 177.400 176.094 0.013 0.000 1.099 4 V CA 0.689 62.998 62.300 0.015 0.000 1.240 4 V CB 0.657 32.488 31.823 0.013 0.000 0.887 4 V HN 0.696 nan 8.190 nan 0.000 0.499 5 Q N 2.429 122.238 119.800 0.015 0.000 2.263 5 Q HA 0.249 4.589 4.340 -0.000 0.000 0.218 5 Q C 1.435 177.440 176.000 0.008 0.000 0.992 5 Q CA 1.478 57.288 55.803 0.012 0.000 0.844 5 Q CB 0.496 29.243 28.738 0.015 0.000 1.126 5 Q HN 1.013 nan 8.270 nan 0.000 0.547 6 T N -3.599 110.960 114.554 0.008 0.000 5.584 6 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 6 T C 0.731 175.426 174.700 -0.009 0.000 2.208 6 T CA 0.906 63.007 62.100 0.002 0.000 3.785 6 T CB -1.820 67.048 68.868 0.000 0.000 0.423 6 T HN 0.218 nan 8.240 nan 0.000 0.394 7 S N -0.631 115.062 115.700 -0.011 0.000 2.692 7 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 7 S C 1.611 176.196 174.600 -0.024 0.000 1.080 7 S CA 0.791 58.977 58.200 -0.023 0.000 1.058 7 S CB 0.519 63.707 63.200 -0.020 0.000 0.982 7 S HN 0.445 nan 8.310 nan 0.000 0.534 8 V N 2.882 122.789 119.914 -0.013 0.000 2.252 8 V HA -0.198 3.922 4.120 -0.000 0.000 0.255 8 V C 0.369 176.454 176.094 -0.015 0.000 1.071 8 V CA 1.404 63.699 62.300 -0.009 0.000 1.050 8 V CB -0.747 31.076 31.823 -0.000 0.000 0.654 8 V HN 0.471 nan 8.190 nan 0.000 0.448 9 N N -0.610 118.081 118.700 -0.015 0.000 2.258 9 N HA 0.276 5.016 4.740 -0.000 0.000 0.299 9 N C 0.829 176.292 175.510 -0.078 0.000 1.047 9 N CA 0.421 53.456 53.050 -0.024 0.000 0.814 9 N CB 1.702 40.199 38.487 0.016 0.000 1.413 9 N HN 0.373 nan 8.380 nan 0.000 0.478 10 T N -1.947 112.493 114.554 -0.190 0.000 3.003 10 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 10 T C -0.056 174.263 174.700 -0.635 0.000 1.153 10 T CA 1.422 63.263 62.100 -0.432 0.000 1.089 10 T CB -0.592 67.899 68.868 -0.628 0.000 0.838 10 T HN 0.476 nan 8.240 nan 0.000 0.562 11 Y N 0.162 120.466 120.300 0.007 0.000 2.457 11 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 11 Y C -0.100 175.806 175.900 0.009 0.000 0.994 11 Y CA -2.379 55.726 58.100 0.008 0.000 1.031 11 Y CB 1.330 39.796 38.460 0.010 0.000 1.246 11 Y HN -0.098 nan 8.280 nan 0.000 0.449 12 N N 1.708 120.522 118.700 0.190 0.000 2.515 12 N HA 0.345 5.085 4.740 -0.000 0.000 0.279 12 N C 0.831 176.401 175.510 0.099 0.000 1.164 12 N CA -0.187 52.927 53.050 0.106 0.000 0.982 12 N CB 0.977 39.508 38.487 0.075 0.000 1.170 12 N HN 0.828 nan 8.380 nan 0.000 0.474 13 I N 0.422 121.032 120.570 0.066 0.000 2.296 13 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 13 I C 1.516 177.655 176.117 0.036 0.000 1.087 13 I CA 1.056 62.385 61.300 0.048 0.000 1.393 13 I CB -0.098 37.924 38.000 0.037 0.000 1.093 13 I HN 0.704 nan 8.210 nan 0.000 0.421 14 T N -0.885 113.689 114.554 0.032 0.000 3.215 14 T HA 0.140 4.490 4.350 -0.000 0.000 0.254 14 T C 1.090 175.808 174.700 0.029 0.000 1.149 14 T CA 0.154 62.269 62.100 0.025 0.000 1.042 14 T CB -1.211 67.669 68.868 0.020 0.000 0.966 14 T HN 0.362 nan 8.240 nan 0.000 0.534 15 G N 0.979 109.804 108.800 0.042 0.000 2.760 15 G HA2 0.111 4.071 3.960 -0.000 0.000 0.236 15 G HA3 0.111 4.071 3.960 -0.000 0.000 0.236 15 G C -0.254 174.668 174.900 0.036 0.000 1.243 15 G CA -0.491 44.639 45.100 0.049 0.000 0.850 15 G HN 0.373 nan 8.290 nan 0.000 0.595 16 D N 0.137 120.560 120.400 0.038 0.000 2.458 16 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 16 D C 1.457 177.771 176.300 0.023 0.000 1.146 16 D CA 1.353 55.370 54.000 0.028 0.000 0.877 16 D CB 0.513 41.331 40.800 0.029 0.000 1.176 16 D HN 0.921 nan 8.370 nan 0.000 0.461 17 G N 3.686 112.495 108.800 0.015 0.000 2.390 17 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.299 17 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.299 17 G C 0.598 175.495 174.900 -0.005 0.000 1.002 17 G CA 0.066 45.170 45.100 0.007 0.000 0.979 17 G HN 0.585 nan 8.290 nan 0.000 0.513 18 N N -0.053 118.644 118.700 -0.005 0.000 2.322 18 N HA 0.614 5.354 4.740 -0.000 0.000 0.270 18 N C 0.508 176.012 175.510 -0.010 0.000 1.286 18 N CA 0.717 53.752 53.050 -0.025 0.000 0.948 18 N CB 1.049 39.527 38.487 -0.015 0.000 1.164 18 N HN 0.970 nan 8.380 nan 0.000 0.551 19 S N -0.485 115.210 115.700 -0.007 0.000 2.428 19 S HA 0.186 4.656 4.470 -0.000 0.000 0.269 19 S C -1.021 173.594 174.600 0.026 0.000 1.026 19 S CA -0.899 57.311 58.200 0.016 0.000 1.019 19 S CB -0.741 62.449 63.200 -0.017 0.000 1.191 19 S HN 0.409 nan 8.310 nan 0.000 0.429 20 F N 3.539 123.470 119.950 -0.032 0.000 2.504 20 F HA 0.618 5.145 4.527 -0.000 0.000 0.369 20 F C 0.545 176.330 175.800 -0.024 0.000 1.082 20 F CA 0.914 58.897 58.000 -0.028 0.000 1.216 20 F CB 1.035 40.023 39.000 -0.022 0.000 1.108 20 F HN 0.824 nan 8.300 nan 0.000 0.554 21 T N 7.215 121.306 114.554 -0.772 0.000 3.706 21 T HA 0.296 4.646 4.350 -0.000 0.000 0.292 21 T C -2.786 171.629 174.700 -0.475 0.000 0.693 21 T CA -1.075 60.743 62.100 -0.471 0.000 1.126 21 T CB -0.277 68.476 68.868 -0.193 0.000 1.043 21 T HN 0.442 nan 8.240 nan 0.000 0.501 22 P HA 0.399 nan 4.420 nan 0.000 0.269 22 P C -0.623 176.579 177.300 -0.163 0.000 1.209 22 P CA -0.027 62.892 63.100 -0.303 0.000 0.776 22 P CB 0.807 32.394 31.700 -0.188 0.000 0.876 23 T N -0.759 113.723 114.554 -0.120 0.000 2.879 23 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 23 T C 1.141 175.809 174.700 -0.054 0.000 0.993 23 T CA -0.133 61.921 62.100 -0.077 0.000 0.975 23 T CB 0.435 69.259 68.868 -0.074 0.000 0.981 23 T HN 0.341 nan 8.240 nan 0.000 0.439 24 S N 2.865 118.543 115.700 -0.037 0.000 2.462 24 S HA -0.158 4.312 4.470 -0.000 0.000 0.243 24 S C 1.350 175.935 174.600 -0.024 0.000 1.003 24 S CA 1.723 59.908 58.200 -0.025 0.000 0.970 24 S CB -0.512 62.678 63.200 -0.017 0.000 0.762 24 S HN 0.850 nan 8.310 nan 0.000 0.510 25 D N 0.210 120.593 120.400 -0.029 0.000 2.224 25 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 25 D C 1.382 177.667 176.300 -0.026 0.000 0.965 25 D CA 0.841 54.826 54.000 -0.025 0.000 0.852 25 D CB 0.001 40.784 40.800 -0.027 0.000 0.947 25 D HN 0.426 nan 8.370 nan 0.000 0.494 26 M N 0.081 119.661 119.600 -0.033 0.000 2.589 26 M HA 0.245 4.725 4.480 -0.000 0.000 0.344 26 M C -0.320 175.964 176.300 -0.026 0.000 1.168 26 M CA 0.050 55.332 55.300 -0.030 0.000 0.956 26 M CB 0.019 32.596 32.600 -0.038 0.000 1.370 26 M HN -0.347 nan 8.290 nan 0.000 0.518 27 T N 2.095 116.636 114.554 -0.022 0.000 2.362 27 T HA -0.115 4.235 4.350 -0.000 0.000 0.205 27 T C 0.323 175.016 174.700 -0.011 0.000 1.130 27 T CA 1.085 63.177 62.100 -0.014 0.000 3.526 27 T CB -0.994 67.869 68.868 -0.007 0.000 0.713 27 T HN 0.753 nan 8.240 nan 0.000 0.265 28 S N 3.692 119.386 115.700 -0.011 0.000 2.626 28 S HA 0.325 4.795 4.470 -0.000 0.000 0.303 28 S C 0.412 175.014 174.600 0.002 0.000 1.256 28 S CA -0.201 57.996 58.200 -0.005 0.000 1.069 28 S CB 0.236 63.437 63.200 0.002 0.000 0.807 28 S HN 1.002 nan 8.310 nan 0.000 0.500 29 T N -0.523 114.033 114.554 0.002 0.000 3.435 29 T HA 0.684 5.034 4.350 -0.000 0.000 0.344 29 T C -0.107 174.597 174.700 0.005 0.000 1.211 29 T CA -0.429 61.673 62.100 0.005 0.000 1.104 29 T CB 0.850 69.720 68.868 0.003 0.000 1.196 29 T HN 1.045 nan 8.240 nan 0.000 0.471 30 A N 2.783 125.607 122.820 0.008 0.000 3.176 30 A HA 0.964 5.284 4.320 -0.000 0.000 0.182 30 A C 0.838 178.426 177.584 0.006 0.000 2.036 30 A CA -0.385 51.657 52.037 0.008 0.000 0.938 30 A CB -0.413 18.593 19.000 0.010 0.000 1.909 30 A HN 1.957 nan 8.150 nan 0.000 0.760 31 A N 0.151 122.975 122.820 0.007 0.000 2.664 31 A HA 0.591 4.911 4.320 -0.000 0.000 0.338 31 A C -1.471 176.116 177.584 0.005 0.000 1.280 31 A CA -0.923 51.117 52.037 0.005 0.000 0.809 31 A CB 0.033 19.036 19.000 0.005 0.000 1.114 31 A HN 0.549 nan 8.150 nan 0.000 0.479 32 P HA 0.150 nan 4.420 nan 0.000 0.215 32 P C 0.927 178.230 177.300 0.004 0.000 1.144 32 P CA 0.975 64.078 63.100 0.005 0.000 0.874 32 P CB 0.251 31.954 31.700 0.005 0.000 0.796 33 A N 0.881 123.703 122.820 0.004 0.000 2.426 33 A HA 0.195 4.515 4.320 -0.000 0.000 0.247 33 A C 0.894 178.480 177.584 0.003 0.000 1.389 33 A CA -0.301 51.738 52.037 0.003 0.000 1.129 33 A CB -1.782 17.220 19.000 0.003 0.000 0.928 33 A HN 0.192 nan 8.150 nan 0.000 0.557 34 I N 0.910 121.481 120.570 0.003 0.000 2.668 34 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 34 I C 0.283 176.401 176.117 0.002 0.000 1.168 34 I CA 0.072 61.374 61.300 0.003 0.000 1.424 34 I CB 0.406 38.408 38.000 0.003 0.000 1.377 34 I HN 0.297 nan 8.210 nan 0.000 0.560 35 D N 7.449 127.850 120.400 0.002 0.000 2.348 35 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 35 D C 0.309 176.610 176.300 0.002 0.000 1.161 35 D CA 0.097 54.099 54.000 0.002 0.000 0.876 35 D CB 1.267 42.068 40.800 0.002 0.000 1.160 35 D HN 0.455 nan 8.370 nan 0.000 0.459 36 L N 2.683 123.907 121.223 0.002 0.000 3.174 36 L HA 0.156 4.496 4.340 -0.000 0.000 0.283 36 L C 0.872 177.743 176.870 0.002 0.000 1.187 36 L CA -0.334 54.507 54.840 0.002 0.000 1.018 36 L CB 0.299 42.359 42.059 0.002 0.000 1.433 36 L HN 0.128 nan 8.230 nan 0.000 0.593 37 K N 2.530 122.931 120.400 0.001 0.000 2.527 37 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 37 K C -1.291 175.310 176.600 0.001 0.000 0.981 37 K CA -0.885 55.403 56.287 0.001 0.000 1.009 37 K CB 0.415 32.915 32.500 0.001 0.000 0.895 37 K HN -0.162 nan 8.250 nan 0.000 0.493 38 P HA -0.323 nan 4.420 nan 0.000 0.218 38 P C 1.263 178.564 177.300 0.001 0.000 1.132 38 P CA 2.261 65.361 63.100 0.001 0.000 0.968 38 P CB -0.100 31.601 31.700 0.001 0.000 0.783 39 G N -0.573 108.228 108.800 0.001 0.000 2.418 39 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 39 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 39 G C 1.740 176.640 174.900 0.001 0.000 1.158 39 G CA 1.377 46.477 45.100 0.001 0.000 0.771 39 G HN 0.294 nan 8.290 nan 0.000 0.545 40 V N 0.339 120.253 119.914 0.001 0.000 2.719 40 V HA 0.107 4.227 4.120 -0.000 0.000 0.252 40 V C 2.535 178.630 176.094 0.001 0.000 1.065 40 V CA 0.781 63.082 62.300 0.001 0.000 1.086 40 V CB -0.224 31.600 31.823 0.001 0.000 0.700 40 V HN 0.307 nan 8.190 nan 0.000 0.467 41 L N 0.438 121.662 121.223 0.001 0.000 2.418 41 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 41 L C 0.979 177.850 176.870 0.001 0.000 1.125 41 L CA 0.868 55.709 54.840 0.001 0.000 0.835 41 L CB 0.123 42.183 42.059 0.001 0.000 0.953 41 L HN 0.868 nan 8.230 nan 0.000 0.454 42 N N 0.000 118.701 118.700 0.001 0.000 0.000 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 42 N CA 0.000 53.050 53.050 0.001 0.000 0.000 42 N CB 0.000 38.488 38.487 0.001 0.000 0.000 42 N HN 0.000 nan 8.380 nan 0.000 0.000