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 1s1i_1_Y DATA FIRST_RESID 1 DATA SEQUENCE GKGTPSFGKR HNKSHTLCNR CGRRSFHVQK KTCSSCGYPA AKTRSYNWGA DATA SEQUENCE KA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 K N 1.709 122.107 120.400 -0.003 0.000 2.355 2 K HA 0.433 4.753 4.320 0.000 0.000 0.270 2 K C 0.837 177.453 176.600 0.027 0.000 1.003 2 K CA 0.299 56.578 56.287 -0.012 0.000 0.957 2 K CB 0.451 32.947 32.500 -0.007 0.000 0.939 2 K HN 0.690 nan 8.250 nan 0.000 0.482 3 G N 1.932 110.748 108.800 0.027 0.000 2.414 3 G HA2 0.081 4.041 3.960 0.000 0.000 0.236 3 G HA3 0.081 4.041 3.960 0.000 0.000 0.236 3 G C 0.378 175.319 174.900 0.068 0.000 1.293 3 G CA -0.060 45.094 45.100 0.089 0.000 0.869 3 G HN 0.684 nan 8.290 nan 0.000 0.556 4 T N 1.719 116.322 114.554 0.081 0.000 3.176 4 T HA 0.176 4.526 4.350 0.000 0.000 0.259 4 T C -1.336 173.389 174.700 0.041 0.000 0.978 4 T CA 0.061 62.192 62.100 0.051 0.000 1.050 4 T CB -0.523 68.373 68.868 0.046 0.000 1.136 4 T HN 0.468 nan 8.240 nan 0.000 0.465 5 P HA 0.433 nan 4.420 nan 0.000 0.275 5 P C 0.045 177.377 177.300 0.053 0.000 1.228 5 P CA -0.034 63.100 63.100 0.056 0.000 0.786 5 P CB 0.869 32.591 31.700 0.035 0.000 0.927 6 S N -0.406 115.345 115.700 0.084 0.000 2.391 6 S HA 0.170 4.640 4.470 0.000 0.000 0.275 6 S C -0.262 174.414 174.600 0.127 0.000 1.032 6 S CA -0.457 57.792 58.200 0.082 0.000 1.421 6 S CB -0.160 63.091 63.200 0.086 0.000 1.176 6 S HN 0.345 nan 8.310 nan 0.000 0.615 7 F N 1.314 121.268 119.950 0.006 0.000 2.588 7 F HA 0.717 5.244 4.527 -0.000 0.000 0.314 7 F C 1.020 176.825 175.800 0.010 0.000 1.069 7 F CA 0.764 58.768 58.000 0.007 0.000 0.931 7 F CB 1.736 40.737 39.000 0.002 0.000 1.260 7 F HN 0.417 nan 8.300 nan 0.000 0.465 8 G N 3.673 111.956 108.800 -0.861 0.000 2.279 8 G HA2 -0.390 3.570 3.960 0.000 0.000 0.223 8 G HA3 -0.390 3.570 3.960 0.000 0.000 0.223 8 G C 0.912 175.655 174.900 -0.261 0.000 1.015 8 G CA 0.506 45.383 45.100 -0.371 0.000 0.621 8 G HN 0.862 nan 8.290 nan 0.000 0.506 9 K N 1.472 121.742 120.400 -0.217 0.000 2.148 9 K HA 0.081 4.401 4.320 0.000 0.000 0.204 9 K C 1.268 177.791 176.600 -0.128 0.000 1.050 9 K CA 1.204 57.421 56.287 -0.117 0.000 0.942 9 K CB -0.393 32.063 32.500 -0.073 0.000 0.724 9 K HN 0.685 nan 8.250 nan 0.000 0.446 10 R N 1.311 121.652 120.500 -0.265 0.000 2.488 10 R HA -0.001 4.339 4.340 0.000 0.000 0.317 10 R C -0.865 175.365 176.300 -0.117 0.000 0.941 10 R CA 0.331 56.308 56.100 -0.205 0.000 1.076 10 R CB -0.698 29.413 30.300 -0.315 0.000 0.917 10 R HN 0.413 nan 8.270 nan 0.000 0.407 11 H N 2.825 121.827 119.070 -0.113 0.000 2.486 11 H HA 0.313 4.869 4.556 -0.000 0.000 0.239 11 H C -1.251 174.045 175.328 -0.053 0.000 1.480 11 H CA -0.717 55.284 56.048 -0.078 0.000 1.324 11 H CB -0.064 29.664 29.762 -0.057 0.000 1.486 11 H HN 0.921 nan 8.280 nan 0.000 0.544 12 N N 0.914 119.492 118.700 -0.203 0.000 2.229 12 N HA 0.362 5.102 4.740 0.000 0.000 0.298 12 N C -1.391 174.014 175.510 -0.174 0.000 1.114 12 N CA -1.235 51.728 53.050 -0.145 0.000 0.776 12 N CB 1.762 40.216 38.487 -0.055 0.000 1.501 12 N HN 0.001 nan 8.380 nan 0.000 0.474 13 K N 0.588 120.910 120.400 -0.131 0.000 2.249 13 K HA 0.589 4.909 4.320 0.000 0.000 0.280 13 K C -0.780 175.793 176.600 -0.044 0.000 1.033 13 K CA -0.355 55.871 56.287 -0.103 0.000 0.946 13 K CB 1.367 33.820 32.500 -0.078 0.000 1.005 13 K HN 0.586 nan 8.250 nan 0.000 0.469 14 S N 1.263 116.947 115.700 -0.027 0.000 2.565 14 S HA 0.335 4.805 4.470 0.000 0.000 0.269 14 S C -1.254 173.346 174.600 -0.001 0.000 1.153 14 S CA -0.646 57.571 58.200 0.028 0.000 0.835 14 S CB 0.359 63.644 63.200 0.141 0.000 1.122 14 S HN 0.891 nan 8.310 nan 0.000 0.462 15 H N 0.352 119.243 119.070 -0.297 0.000 2.756 15 H HA -0.121 4.435 4.556 0.000 0.000 0.315 15 H C -0.047 175.071 175.328 -0.349 0.000 1.210 15 H CA 1.348 57.079 56.048 -0.529 0.000 1.150 15 H CB -1.564 27.934 29.762 -0.440 0.000 1.463 15 H HN 0.570 nan 8.280 nan 0.000 0.427 16 T N 0.627 114.906 114.554 -0.460 0.000 2.770 16 T HA 0.432 4.782 4.350 0.000 0.000 0.281 16 T C 0.635 175.297 174.700 -0.063 0.000 0.981 16 T CA -0.378 61.591 62.100 -0.219 0.000 0.955 16 T CB 0.516 69.302 68.868 -0.137 0.000 1.060 16 T HN 0.430 nan 8.240 nan 0.000 0.531 17 L N -0.033 121.231 121.223 0.068 0.000 2.456 17 L HA 0.471 4.811 4.340 0.000 0.000 0.272 17 L C 0.273 177.197 176.870 0.089 0.000 1.189 17 L CA -0.908 53.965 54.840 0.055 0.000 0.846 17 L CB -0.763 41.303 42.059 0.011 0.000 1.111 17 L HN 0.622 nan 8.230 nan 0.000 0.475 18 C N 4.032 123.295 119.300 -0.061 0.000 2.382 18 C HA 0.388 4.848 4.460 0.000 0.000 0.363 18 C C 2.052 176.898 174.990 -0.241 0.000 1.213 18 C CA -0.053 58.780 59.018 -0.308 0.000 2.363 18 C CB 0.378 27.826 27.740 -0.487 0.000 2.397 18 C HN 1.105 nan 8.230 nan 0.000 0.573 19 N N 2.514 121.023 118.700 -0.318 0.000 2.039 19 N HA -0.099 4.641 4.740 0.000 0.000 0.193 19 N C 0.114 175.570 175.510 -0.090 0.000 1.044 19 N CA 1.391 54.334 53.050 -0.177 0.000 0.847 19 N CB -0.192 38.194 38.487 -0.170 0.000 1.030 19 N HN 0.513 nan 8.380 nan 0.000 0.422 20 R N 0.217 120.685 120.500 -0.055 0.000 2.396 20 R HA 0.435 4.775 4.340 0.000 0.000 0.292 20 R C -1.284 175.125 176.300 0.183 0.000 1.240 20 R CA -0.657 55.477 56.100 0.056 0.000 1.270 20 R CB -0.274 30.061 30.300 0.058 0.000 1.108 20 R HN 0.375 nan 8.270 nan 0.000 0.573 21 C N -0.551 118.833 119.300 0.140 0.000 3.246 21 C HA 0.159 4.619 4.460 0.000 0.000 0.448 21 C C 1.597 176.640 174.990 0.088 0.000 0.919 21 C CA -1.017 58.094 59.018 0.155 0.000 1.207 21 C CB 1.262 29.174 27.740 0.288 0.000 1.630 21 C HN 0.820 nan 8.230 nan 0.000 0.632 22 G N 1.777 110.615 108.800 0.062 0.000 2.422 22 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 22 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 22 G C 0.740 175.666 174.900 0.043 0.000 1.146 22 G CA 0.353 45.477 45.100 0.040 0.000 0.769 22 G HN 0.791 nan 8.290 nan 0.000 0.547 23 R N 0.368 120.905 120.500 0.061 0.000 2.758 23 R HA 0.105 4.445 4.340 0.000 0.000 0.263 23 R C 2.012 178.333 176.300 0.035 0.000 1.010 23 R CA 0.303 56.441 56.100 0.063 0.000 1.114 23 R CB 0.461 30.817 30.300 0.092 0.000 0.985 23 R HN 0.494 nan 8.270 nan 0.000 0.439 24 R N 1.441 121.956 120.500 0.026 0.000 2.126 24 R HA -0.216 4.124 4.340 0.000 0.000 0.224 24 R C 1.273 177.434 176.300 -0.232 0.000 1.128 24 R CA 1.746 57.818 56.100 -0.047 0.000 0.895 24 R CB -0.814 29.497 30.300 0.018 0.000 0.817 24 R HN 0.889 nan 8.270 nan 0.000 0.435 25 S N 0.220 115.579 115.700 -0.569 0.000 2.083 25 S HA -0.308 4.162 4.470 0.000 0.000 0.220 25 S C 0.470 174.468 174.600 -1.004 0.000 1.119 25 S CA 1.301 59.023 58.200 -0.796 0.000 1.692 25 S CB -2.419 60.754 63.200 -0.045 0.000 2.260 25 S HN 0.647 nan 8.310 nan 0.000 0.584 26 F N 3.400 122.991 119.950 -0.599 0.000 2.396 26 F HA 0.878 5.406 4.527 0.000 0.000 0.343 26 F C 0.647 176.209 175.800 -0.395 0.000 1.104 26 F CA -1.161 56.638 58.000 -0.337 0.000 1.161 26 F CB 0.177 39.010 39.000 -0.278 0.000 1.146 26 F HN 0.236 nan 8.300 nan 0.000 0.522 27 H N 1.791 120.780 119.070 -0.135 0.000 2.417 27 H HA 0.405 4.961 4.556 0.000 0.000 0.325 27 H C 0.658 175.895 175.328 -0.151 0.000 1.549 27 H CA -0.043 55.933 56.048 -0.120 0.000 1.476 27 H CB 1.196 30.979 29.762 0.036 0.000 1.732 27 H HN 0.625 nan 8.280 nan 0.000 0.695 28 V N -0.357 119.604 119.914 0.079 0.000 3.484 28 V HA 0.054 4.174 4.120 0.000 0.000 0.252 28 V C -0.216 175.927 176.094 0.080 0.000 1.282 28 V CA 0.345 62.679 62.300 0.055 0.000 1.104 28 V CB 0.193 32.028 31.823 0.021 0.000 0.868 28 V HN 0.757 nan 8.190 nan 0.000 0.457 29 Q N 2.603 122.464 119.800 0.101 0.000 2.509 29 Q HA 0.458 4.798 4.340 0.000 0.000 0.230 29 Q C -0.349 175.682 176.000 0.052 0.000 1.089 29 Q CA -0.313 55.526 55.803 0.061 0.000 0.901 29 Q CB 1.300 30.060 28.738 0.037 0.000 1.208 29 Q HN 0.616 nan 8.270 nan 0.000 0.529 30 K N 2.352 122.787 120.400 0.059 0.000 5.571 30 K HA 0.157 4.477 4.320 0.000 0.000 0.766 30 K C -0.908 175.738 176.600 0.077 0.000 0.871 30 K CA -0.055 56.264 56.287 0.054 0.000 1.064 30 K CB -0.407 32.148 32.500 0.090 0.000 2.068 30 K HN 0.183 nan 8.250 nan 0.000 1.039 31 K N -0.274 120.190 120.400 0.106 0.000 2.735 31 K HA 0.286 4.606 4.320 0.000 0.000 0.197 31 K C -0.553 176.114 176.600 0.111 0.000 1.468 31 K CA 1.341 57.681 56.287 0.090 0.000 1.109 31 K CB 0.497 33.042 32.500 0.075 0.000 1.732 31 K HN 0.972 nan 8.250 nan 0.000 0.541 32 T N -1.436 113.228 114.554 0.182 0.000 3.159 32 T HA 0.660 5.010 4.350 0.000 0.000 0.343 32 T C -0.186 174.830 174.700 0.526 0.000 1.364 32 T CA -0.519 61.735 62.100 0.258 0.000 1.102 32 T CB 0.645 69.636 68.868 0.205 0.000 1.263 32 T HN 0.618 nan 8.240 nan 0.000 0.477 33 C N -0.224 119.473 119.300 0.662 0.000 3.026 33 C HA 0.641 5.101 4.460 0.000 0.000 0.230 33 C C 0.791 175.988 174.990 0.345 0.000 1.303 33 C CA 0.440 59.756 59.018 0.496 0.000 0.994 33 C CB -0.101 27.772 27.740 0.221 0.000 1.548 33 C HN 2.679 nan 8.230 nan 0.000 0.367 34 S N 0.768 116.630 115.700 0.270 0.000 3.698 34 S HA 0.098 4.568 4.470 0.000 0.000 0.338 34 S C -0.075 174.679 174.600 0.257 0.000 1.089 34 S CA 1.872 60.265 58.200 0.322 0.000 0.991 34 S CB -1.678 61.859 63.200 0.562 0.000 0.909 34 S HN 2.551 nan 8.310 nan 0.000 0.485 35 S N -1.740 114.052 115.700 0.155 0.000 2.631 35 S HA 0.314 4.784 4.470 0.000 0.000 0.267 35 S C -0.260 174.314 174.600 -0.043 0.000 1.096 35 S CA -0.327 57.938 58.200 0.107 0.000 0.911 35 S CB 0.192 63.473 63.200 0.134 0.000 1.175 35 S HN 0.631 nan 8.310 nan 0.000 0.478 36 C N 2.139 121.389 119.300 -0.083 0.000 2.727 36 C HA 0.645 5.105 4.460 0.000 0.000 0.401 36 C C 1.664 176.296 174.990 -0.597 0.000 1.294 36 C CA 1.222 60.109 59.018 -0.219 0.000 2.134 36 C CB -0.773 26.894 27.740 -0.122 0.000 2.724 36 C HN 1.560 nan 8.230 nan 0.000 0.677 37 G N 1.104 109.587 108.800 -0.529 0.000 2.553 37 G HA2 -0.111 3.849 3.960 0.000 0.000 0.242 37 G HA3 -0.111 3.849 3.960 0.000 0.000 0.242 37 G C -0.382 174.002 174.900 -0.859 0.000 1.277 37 G CA 0.019 44.733 45.100 -0.643 0.000 0.910 37 G HN 1.936 nan 8.290 nan 0.000 0.576 38 Y N -2.928 117.373 120.300 0.001 0.000 2.925 38 Y HA 0.003 4.553 4.550 0.000 0.000 0.395 38 Y C -1.188 174.719 175.900 0.012 0.000 1.054 38 Y CA 0.160 58.262 58.100 0.003 0.000 1.534 38 Y CB -1.035 37.424 38.460 -0.002 0.000 0.985 38 Y HN 0.352 nan 8.280 nan 0.000 0.541 39 P HA -0.044 nan 4.420 nan 0.000 0.221 39 P C 0.561 177.884 177.300 0.039 0.000 1.150 39 P CA 1.900 65.055 63.100 0.091 0.000 0.800 39 P CB 0.048 31.784 31.700 0.061 0.000 0.787 40 A N 0.256 123.066 122.820 -0.016 0.000 2.462 40 A HA 0.428 4.748 4.320 0.000 0.000 0.243 40 A C 0.531 178.100 177.584 -0.024 0.000 1.076 40 A CA 0.163 52.183 52.037 -0.027 0.000 0.773 40 A CB -0.316 18.653 19.000 -0.053 0.000 1.010 40 A HN 0.177 nan 8.150 nan 0.000 0.493 41 A N 3.070 125.885 122.820 -0.008 0.000 2.774 41 A HA 0.592 4.912 4.320 0.000 0.000 0.326 41 A C 0.445 178.020 177.584 -0.015 0.000 1.478 41 A CA -0.280 51.757 52.037 0.000 0.000 1.099 41 A CB -0.254 18.753 19.000 0.011 0.000 1.148 41 A HN 0.928 nan 8.150 nan 0.000 0.519 42 K N -0.206 120.174 120.400 -0.033 0.000 1.648 42 K HA 0.416 4.736 4.320 0.000 0.000 0.269 42 K C -0.465 176.102 176.600 -0.055 0.000 0.680 42 K CA -0.025 56.239 56.287 -0.038 0.000 0.380 42 K CB 0.521 32.994 32.500 -0.045 0.000 2.362 42 K HN 0.532 nan 8.250 nan 0.000 0.814 43 T N -0.314 114.199 114.554 -0.068 0.000 2.916 43 T HA 0.600 4.950 4.350 0.000 0.000 0.292 43 T C -0.747 173.887 174.700 -0.109 0.000 1.064 43 T CA -1.025 61.023 62.100 -0.085 0.000 1.011 43 T CB 1.985 70.817 68.868 -0.059 0.000 1.152 43 T HN 0.241 nan 8.240 nan 0.000 0.510 44 R N 0.557 120.977 120.500 -0.133 0.000 2.664 44 R HA 0.740 5.080 4.340 0.000 0.000 0.286 44 R C 0.094 176.318 176.300 -0.125 0.000 0.967 44 R CA -0.398 55.617 56.100 -0.142 0.000 0.933 44 R CB 2.081 32.275 30.300 -0.177 0.000 1.146 44 R HN 1.052 nan 8.270 nan 0.000 0.468 45 S N 1.213 116.818 115.700 -0.158 0.000 4.019 45 S HA 0.410 4.880 4.470 0.000 0.000 0.199 45 S C -1.091 173.286 174.600 -0.373 0.000 1.177 45 S CA -0.485 57.588 58.200 -0.211 0.000 1.478 45 S CB 0.483 63.584 63.200 -0.164 0.000 1.580 45 S HN 0.630 nan 8.310 nan 0.000 0.766 46 Y N 0.982 120.954 120.300 -0.547 0.000 2.691 46 Y HA 0.061 4.611 4.550 -0.000 0.000 0.358 46 Y C -2.244 173.253 175.900 -0.672 0.000 1.406 46 Y CA -0.837 56.870 58.100 -0.655 0.000 1.983 46 Y CB -0.651 37.224 38.460 -0.976 0.000 1.513 46 Y HN 0.782 nan 8.280 nan 0.000 0.604 47 N N 6.193 124.196 118.700 -1.162 0.000 2.699 47 N HA 0.455 5.196 4.740 0.000 0.000 0.232 47 N C -0.667 174.337 175.510 -0.843 0.000 1.027 47 N CA -0.111 52.493 53.050 -0.743 0.000 0.920 47 N CB 0.280 38.529 38.487 -0.397 0.000 1.148 47 N HN 0.550 nan 8.380 nan 0.000 0.509 48 W N 1.365 122.340 121.300 -0.542 0.000 2.252 48 W HA 0.630 5.291 4.660 0.000 0.000 0.338 48 W C 0.226 176.702 176.519 -0.071 0.000 0.914 48 W CA -1.115 56.100 57.345 -0.217 0.000 1.754 48 W CB -0.578 29.009 29.460 0.211 0.000 1.135 48 W HN 0.296 nan 8.180 nan 0.000 0.531 49 G N 0.697 109.734 108.800 0.395 0.000 3.432 49 G HA2 0.383 4.343 3.960 0.000 0.000 0.124 49 G HA3 0.383 4.343 3.960 0.000 0.000 0.124 49 G C -0.041 174.962 174.900 0.173 0.000 1.237 49 G CA 0.184 45.506 45.100 0.371 0.000 1.347 49 G HN 0.345 nan 8.290 nan 0.000 0.654 50 A N 0.771 123.687 122.820 0.159 0.000 2.540 50 A HA 0.564 4.884 4.320 0.000 0.000 0.239 50 A C 0.099 177.690 177.584 0.012 0.000 1.061 50 A CA 0.534 52.609 52.037 0.064 0.000 0.758 50 A CB 0.153 19.174 19.000 0.037 0.000 0.991 50 A HN 0.322 nan 8.150 nan 0.000 0.502 51 K N 0.598 121.002 120.400 0.007 0.000 2.154 51 K HA 0.638 4.959 4.320 0.000 0.000 0.264 51 K C 0.313 176.900 176.600 -0.021 0.000 1.008 51 K CA 0.766 57.047 56.287 -0.010 0.000 0.937 51 K CB 1.346 33.844 32.500 -0.004 0.000 1.002 51 K HN 0.890 nan 8.250 nan 0.000 0.469 52 A N 0.000 122.801 122.820 -0.032 0.000 2.254 52 A HA 0.000 4.320 4.320 0.000 0.000 0.244 52 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 52 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486