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 1ysf_1_A DATA FIRST_RESID 2 DATA SEQUENCE FMKSTGIVRK VDELGRVVIP IELRRTLGIA EKDALEIYVD DEKIILKKYK DATA SEQUENCE PN 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 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 2 F C 0.000 175.799 175.800 -0.002 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 2 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 3 M N 4.071 123.301 119.600 -0.617 0.000 2.690 3 M HA 0.274 4.662 4.480 -0.153 0.000 0.302 3 M C -1.586 174.414 176.300 -0.500 0.000 1.234 3 M CA -0.892 54.191 55.300 -0.362 0.000 0.853 3 M CB 3.360 35.829 32.600 -0.219 0.000 1.748 3 M HN -0.045 7.712 8.290 -0.888 0.000 0.469 4 K N 1.996 122.264 120.400 -0.220 0.000 2.174 4 K HA 0.197 4.411 4.320 -0.177 0.000 0.275 4 K C -0.854 175.666 176.600 -0.132 0.000 1.015 4 K CA 0.009 56.208 56.287 -0.147 0.000 0.933 4 K CB 0.535 33.017 32.500 -0.030 0.000 1.025 4 K HN 0.068 8.243 8.250 -0.125 0.000 0.463 5 S N 3.013 118.645 115.700 -0.113 0.000 2.638 5 S HA 0.244 4.670 4.470 -0.074 0.000 0.274 5 S C 0.356 174.927 174.600 -0.048 0.000 1.157 5 S CA -0.999 57.151 58.200 -0.084 0.000 0.826 5 S CB 1.991 65.125 63.200 -0.109 0.000 1.139 5 S HN -0.269 7.979 8.310 -0.103 0.000 0.474 6 T N -3.219 111.313 114.554 -0.037 0.000 2.833 6 T HA -0.115 4.225 4.350 -0.016 0.000 0.269 6 T C 0.413 175.103 174.700 -0.017 0.000 1.054 6 T CA 0.582 62.669 62.100 -0.021 0.000 1.135 6 T CB 0.217 69.073 68.868 -0.019 0.000 0.869 6 T HN -0.128 8.088 8.240 -0.041 0.000 0.466 7 G N 2.681 111.467 108.800 -0.023 0.000 2.289 7 G HA2 -0.318 3.630 3.960 -0.021 0.000 0.280 7 G HA3 -0.318 3.638 3.960 -0.008 0.000 0.280 7 G C -1.189 173.706 174.900 -0.008 0.000 1.089 7 G CA -0.015 45.076 45.100 -0.015 0.000 0.939 7 G HN -0.136 8.119 8.290 -0.033 0.015 0.499 8 I N -0.074 120.489 120.570 -0.011 0.000 2.404 8 I HA 0.168 4.336 4.170 -0.003 0.000 0.293 8 I C -0.407 175.707 176.117 -0.006 0.000 0.992 8 I CA -0.596 60.700 61.300 -0.006 0.000 1.149 8 I CB 1.374 39.370 38.000 -0.007 0.000 1.315 8 I HN -0.426 7.775 8.210 -0.016 0.000 0.446 9 V N 5.763 125.675 119.914 -0.004 0.000 2.628 9 V HA 0.281 4.398 4.120 -0.005 0.000 0.306 9 V C -0.802 175.291 176.094 -0.002 0.000 1.045 9 V CA -0.643 61.655 62.300 -0.003 0.000 0.905 9 V CB 1.272 33.094 31.823 -0.001 0.000 0.997 9 V HN 0.214 8.403 8.190 -0.002 0.000 0.436 10 R N 5.949 126.448 120.500 -0.002 0.000 2.854 10 R HA 0.227 4.567 4.340 -0.001 0.000 0.271 10 R C -1.175 175.124 176.300 -0.001 0.000 0.994 10 R CA -0.919 55.181 56.100 -0.001 0.000 0.945 10 R CB 2.013 32.312 30.300 -0.002 0.000 1.194 10 R HN 0.109 8.377 8.270 -0.003 0.000 0.476 11 K N 2.048 122.448 120.400 -0.000 0.000 2.144 11 K HA 0.151 4.471 4.320 0.000 0.000 0.270 11 K C -0.486 176.114 176.600 -0.000 0.000 1.005 11 K CA -0.670 55.617 56.287 -0.000 0.000 0.932 11 K CB 0.759 33.259 32.500 0.000 0.000 1.021 11 K HN 0.056 8.306 8.250 -0.000 0.000 0.462 12 V N 2.805 122.719 119.914 -0.000 0.000 2.488 12 V HA -0.066 4.054 4.120 -0.001 0.000 0.277 12 V C 0.413 176.506 176.094 -0.000 0.000 1.046 12 V CA -0.402 61.897 62.300 -0.000 0.000 0.986 12 V CB -0.076 31.746 31.823 -0.001 0.000 0.989 12 V HN 0.124 8.314 8.190 -0.000 0.000 0.475 13 D N 7.109 127.509 120.400 -0.000 0.000 2.447 13 D HA 0.017 4.657 4.640 -0.000 0.000 0.265 13 D C 0.891 177.190 176.300 -0.001 0.000 1.250 13 D CA -0.772 53.228 54.000 -0.000 0.000 1.046 13 D CB 1.672 42.472 40.800 -0.000 0.000 1.095 13 D HN -0.063 8.307 8.370 -0.000 0.000 0.555 14 E N -1.550 118.650 120.200 -0.000 0.000 2.097 14 E HA -0.235 4.115 4.350 -0.001 0.000 0.196 14 E C 0.892 177.491 176.600 -0.001 0.000 1.000 14 E CA 2.315 58.715 56.400 -0.001 0.000 0.804 14 E CB -0.266 29.433 29.700 -0.001 0.000 0.740 14 E HN 0.337 8.697 8.360 -0.000 0.000 0.454 15 L N -1.727 119.496 121.223 -0.001 0.000 2.554 15 L HA 0.141 4.480 4.340 -0.002 0.000 0.226 15 L C 0.060 176.928 176.870 -0.002 0.000 1.137 15 L CA -0.425 54.414 54.840 -0.002 0.000 0.863 15 L CB 0.638 42.696 42.059 -0.002 0.000 0.985 15 L HN -0.575 7.965 8.230 -0.001 -0.310 0.451 16 G N -1.042 107.757 108.800 -0.002 0.000 2.303 16 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.260 16 G HA3 -0.420 3.539 3.960 -0.003 0.000 0.260 16 G C -1.222 173.677 174.900 -0.002 0.000 1.106 16 G CA -0.000 45.098 45.100 -0.002 0.000 0.900 16 G HN -0.518 7.595 8.290 -0.001 0.176 0.495 17 R N -0.570 119.929 120.500 -0.001 0.000 2.732 17 R HA 0.477 4.817 4.340 -0.001 0.000 0.278 17 R C -1.399 174.901 176.300 -0.000 0.000 0.976 17 R CA -1.260 54.839 56.100 -0.001 0.000 0.963 17 R CB 2.719 33.019 30.300 -0.001 0.000 1.150 17 R HN -0.164 8.353 8.270 -0.001 -0.248 0.478 18 V N -0.858 119.056 119.914 -0.000 0.000 2.864 18 V HA 0.386 4.506 4.120 -0.001 0.000 0.314 18 V C -1.275 174.819 176.094 0.000 0.000 1.073 18 V CA -1.868 60.432 62.300 -0.000 0.000 0.956 18 V CB 1.576 33.398 31.823 -0.001 0.000 1.023 18 V HN 0.097 8.287 8.190 0.000 0.000 0.435 19 V N 2.549 122.463 119.914 0.000 0.000 2.459 19 V HA 0.218 4.339 4.120 0.002 0.000 0.295 19 V C -0.382 175.712 176.094 -0.000 0.000 1.029 19 V CA -1.071 61.229 62.300 0.001 0.000 0.874 19 V CB 1.223 33.046 31.823 0.001 0.000 0.985 19 V HN -0.003 8.187 8.190 -0.001 0.000 0.438 20 I N 7.529 128.100 120.570 0.001 0.000 2.474 20 I HA 0.248 4.417 4.170 -0.003 0.000 0.287 20 I C -1.496 174.620 176.117 -0.001 0.000 1.048 20 I CA -2.799 58.501 61.300 -0.001 0.000 1.383 20 I CB 0.947 38.947 38.000 0.001 0.000 1.412 20 I HN 0.236 8.447 8.210 0.002 0.000 0.531 21 P HA -0.023 4.396 4.420 -0.001 0.000 0.266 21 P C 0.141 177.441 177.300 -0.001 0.000 1.195 21 P CA -0.240 62.858 63.100 -0.002 0.000 0.768 21 P CB 0.641 32.339 31.700 -0.004 0.000 0.838 22 I N 3.839 124.408 120.570 -0.000 0.000 2.335 22 I HA -0.438 3.733 4.170 0.001 0.000 0.251 22 I C 1.279 177.395 176.117 -0.001 0.000 1.129 22 I CA 2.969 64.270 61.300 0.000 0.000 1.402 22 I CB 0.134 38.134 38.000 0.001 0.000 1.069 22 I HN 0.332 8.542 8.210 -0.000 0.000 0.424 23 E N -0.965 119.234 120.200 -0.002 0.000 2.118 23 E HA -0.298 4.050 4.350 -0.002 0.000 0.195 23 E C 2.129 178.728 176.600 -0.003 0.000 0.992 23 E CA 3.116 59.514 56.400 -0.002 0.000 0.804 23 E CB -0.712 28.986 29.700 -0.003 0.000 0.741 23 E HN 0.541 8.881 8.360 -0.002 0.019 0.458 24 L N -2.459 118.762 121.223 -0.004 0.000 2.270 24 L HA -0.169 4.167 4.340 -0.006 0.000 0.210 24 L C 2.176 179.045 176.870 -0.002 0.000 1.104 24 L CA 2.053 56.890 54.840 -0.005 0.000 0.804 24 L CB -0.360 41.696 42.059 -0.006 0.000 0.937 24 L HN -0.218 7.883 8.230 -0.003 0.127 0.450 25 R N -0.309 120.191 120.500 0.000 0.000 2.091 25 R HA -0.418 3.925 4.340 0.005 0.000 0.238 25 R C 2.383 178.684 176.300 0.003 0.000 1.136 25 R CA 4.259 60.361 56.100 0.003 0.000 0.959 25 R CB -0.454 29.849 30.300 0.003 0.000 0.856 25 R HN -0.171 7.997 8.270 -0.000 0.101 0.437 26 R N -2.527 117.974 120.500 0.001 0.000 2.062 26 R HA -0.166 4.175 4.340 0.001 0.000 0.229 26 R C 2.948 179.248 176.300 -0.000 0.000 1.128 26 R CA 3.561 59.662 56.100 0.001 0.000 0.960 26 R CB -0.101 30.198 30.300 -0.000 0.000 0.855 26 R HN -0.169 8.101 8.270 0.000 0.000 0.432 27 T N 2.178 116.730 114.554 -0.002 0.000 2.833 27 T HA -0.256 4.092 4.350 -0.003 0.000 0.269 27 T C 1.287 175.985 174.700 -0.004 0.000 1.054 27 T CA 3.587 65.684 62.100 -0.004 0.000 1.135 27 T CB -0.185 68.680 68.868 -0.006 0.000 0.869 27 T HN -0.508 7.730 8.240 -0.002 0.000 0.466 28 L N -1.261 119.961 121.223 -0.002 0.000 2.591 28 L HA 0.110 4.448 4.340 -0.003 0.000 0.228 28 L C -0.063 176.809 176.870 0.004 0.000 1.133 28 L CA -0.496 54.343 54.840 -0.000 0.000 0.880 28 L CB 0.539 42.598 42.059 0.001 0.000 1.033 28 L HN -0.326 7.881 8.230 -0.001 0.021 0.450 29 G N -0.344 108.458 108.800 0.004 0.000 2.295 29 G HA2 -0.332 3.630 3.960 0.004 0.000 0.287 29 G HA3 -0.332 3.631 3.960 0.004 0.000 0.287 29 G C -0.268 174.638 174.900 0.010 0.000 1.055 29 G CA 0.674 45.777 45.100 0.005 0.000 0.922 29 G HN -0.612 7.497 8.290 0.002 0.183 0.503 30 I N -0.140 120.436 120.570 0.011 0.000 2.474 30 I HA 0.140 4.323 4.170 0.021 0.000 0.294 30 I C -1.892 174.234 176.117 0.014 0.000 1.005 30 I CA -2.609 58.702 61.300 0.017 0.000 1.113 30 I CB 0.679 38.690 38.000 0.019 0.000 1.289 30 I HN -0.366 7.849 8.210 0.008 0.000 0.436 31 A N 5.856 128.686 122.820 0.016 0.000 2.569 31 A HA 0.370 4.696 4.320 0.011 0.000 0.290 31 A C -2.107 175.487 177.584 0.016 0.000 1.136 31 A CA -1.611 50.434 52.037 0.013 0.000 0.710 31 A CB 2.855 21.861 19.000 0.010 0.000 1.303 31 A HN 0.403 8.807 8.150 0.020 -0.242 0.413 32 E N 0.023 120.231 120.200 0.013 0.000 2.467 32 E HA -0.346 4.013 4.350 0.015 0.000 0.264 32 E C 0.226 176.836 176.600 0.017 0.000 1.020 32 E CA 1.505 57.913 56.400 0.014 0.000 0.945 32 E CB 0.026 29.732 29.700 0.010 0.000 0.942 32 E HN 0.064 8.431 8.360 0.010 0.000 0.449 33 K N 0.406 120.817 120.400 0.020 0.000 3.547 33 K HA -0.351 3.983 4.320 0.023 0.000 0.309 33 K C -1.070 175.548 176.600 0.031 0.000 1.324 33 K CA 1.214 57.515 56.287 0.023 0.000 0.988 33 K CB -0.122 32.389 32.500 0.017 0.000 1.261 33 K HN 0.326 8.587 8.250 0.019 0.000 0.444 34 D N -0.910 119.510 120.400 0.033 0.000 2.377 34 D HA 0.010 4.674 4.640 0.040 0.000 0.245 34 D C -1.149 175.195 176.300 0.074 0.000 1.196 34 D CA 0.671 54.698 54.000 0.046 0.000 0.962 34 D CB 0.907 41.730 40.800 0.039 0.000 1.127 34 D HN -0.594 7.694 8.370 0.029 0.100 0.471 35 A N -0.306 122.584 122.820 0.116 0.000 2.304 35 A HA 0.439 4.844 4.320 0.141 0.000 0.323 35 A C -1.855 175.857 177.584 0.213 0.000 1.195 35 A CA -0.775 51.380 52.037 0.197 0.000 0.826 35 A CB 1.680 20.901 19.000 0.368 0.000 1.184 35 A HN 0.209 8.420 8.150 0.102 0.000 0.496 36 L N 2.110 123.406 121.223 0.121 0.000 2.325 36 L HA 0.400 4.821 4.340 0.135 0.000 0.278 36 L C -0.465 176.394 176.870 -0.017 0.000 1.023 36 L CA -1.058 53.834 54.840 0.087 0.000 0.811 36 L CB 1.694 43.780 42.059 0.045 0.000 1.249 36 L HN 0.389 8.665 8.230 0.077 0.000 0.431 37 E N 2.581 122.789 120.200 0.013 0.000 2.179 37 E HA 0.325 4.498 4.350 -0.296 0.000 0.275 37 E C -1.689 174.968 176.600 0.095 0.000 0.945 37 E CA -1.662 54.680 56.400 -0.096 0.000 0.792 37 E CB 3.138 32.818 29.700 -0.033 0.000 1.125 37 E HN 0.113 8.543 8.360 0.116 0.000 0.397 38 I N 3.688 124.268 120.570 0.015 0.000 2.441 38 I HA 0.283 4.564 4.170 0.185 0.000 0.295 38 I C -0.281 175.890 176.117 0.090 0.000 0.994 38 I CA -1.222 60.141 61.300 0.105 0.000 1.144 38 I CB 1.916 39.916 38.000 0.001 0.000 1.314 38 I HN 0.355 8.495 8.210 -0.117 0.000 0.445 39 Y N 6.638 126.915 120.300 -0.038 0.000 2.528 39 Y HA 0.222 4.753 4.550 -0.032 0.000 0.335 39 Y C -1.162 174.723 175.900 -0.025 0.000 1.093 39 Y CA -0.985 57.098 58.100 -0.029 0.000 1.134 39 Y CB 3.832 42.280 38.460 -0.020 0.000 1.253 39 Y HN 0.581 8.990 8.280 0.384 0.102 0.478 40 V N 2.468 122.440 119.914 0.098 0.000 2.525 40 V HA 0.364 4.653 4.120 0.061 -0.132 0.299 40 V C -1.548 174.582 176.094 0.060 0.000 1.034 40 V CA -0.764 61.571 62.300 0.058 0.000 0.863 40 V CB 2.638 34.467 31.823 0.011 0.000 0.999 40 V HN 0.239 8.467 8.190 0.064 0.000 0.423 41 D N 7.248 127.680 120.400 0.053 0.000 2.859 41 D HA 0.158 4.819 4.640 0.036 0.000 0.223 41 D C -0.585 175.729 176.300 0.022 0.000 1.218 41 D CA -0.924 53.100 54.000 0.040 0.000 0.850 41 D CB 3.380 44.212 40.800 0.053 0.000 1.656 41 D HN 0.649 9.048 8.370 0.048 0.000 0.484 42 D N 2.575 122.985 120.400 0.016 0.000 2.692 42 D HA -0.495 4.151 4.640 0.010 0.000 0.233 42 D C -0.122 176.183 176.300 0.008 0.000 1.172 42 D CA 1.118 55.124 54.000 0.010 0.000 0.636 42 D CB -0.286 40.518 40.800 0.008 0.000 1.028 42 D HN 0.463 8.844 8.370 0.017 0.000 0.419 43 E N -8.746 111.459 120.200 0.008 0.000 3.253 43 E HA -0.444 3.909 4.350 0.006 0.000 0.284 43 E C -1.064 175.539 176.600 0.005 0.000 0.958 43 E CA 1.266 57.670 56.400 0.006 0.000 0.917 43 E CB -0.855 28.848 29.700 0.004 0.000 1.466 43 E HN 0.403 8.768 8.360 0.010 0.001 0.455 44 K N -2.164 118.241 120.400 0.008 0.000 2.259 44 K HA 0.267 4.588 4.320 0.001 0.000 0.249 44 K C -1.716 174.893 176.600 0.016 0.000 0.942 44 K CA -1.644 54.645 56.287 0.005 0.000 0.816 44 K CB 2.757 35.255 32.500 -0.003 0.000 1.155 44 K HN -0.022 8.028 8.250 0.011 0.207 0.428 45 I N 1.966 122.545 120.570 0.014 0.000 2.331 45 I HA 0.379 4.740 4.170 0.047 -0.163 0.292 45 I C -0.226 175.909 176.117 0.030 0.000 0.998 45 I CA -1.028 60.291 61.300 0.031 0.000 1.267 45 I CB 1.171 39.184 38.000 0.021 0.000 1.386 45 I HN 0.317 8.531 8.210 0.006 0.000 0.476 46 I N 8.406 129.012 120.570 0.061 0.000 2.355 46 I HA 0.175 4.329 4.170 -0.026 0.000 0.288 46 I C -1.672 174.462 176.117 0.028 0.000 0.999 46 I CA -0.880 60.422 61.300 0.004 0.000 1.163 46 I CB 1.912 39.881 38.000 -0.051 0.000 1.316 46 I HN 0.220 8.389 8.210 0.116 0.110 0.454 47 L N 7.986 129.206 121.223 -0.005 0.000 2.317 47 L HA 0.671 5.238 4.340 0.103 -0.166 0.281 47 L C -0.587 176.268 176.870 -0.025 0.000 1.024 47 L CA -1.126 53.730 54.840 0.028 0.000 0.810 47 L CB 1.518 43.591 42.059 0.023 0.000 1.240 47 L HN 0.380 8.596 8.230 -0.024 0.000 0.427 48 K N 2.018 122.423 120.400 0.008 0.000 2.480 48 K HA 0.509 4.810 4.320 -0.030 0.000 0.258 48 K C -2.069 174.574 176.600 0.073 0.000 0.990 48 K CA -1.946 54.335 56.287 -0.010 0.000 0.857 48 K CB 3.203 35.640 32.500 -0.104 0.000 1.384 48 K HN 0.525 8.828 8.250 0.088 0.000 0.446 49 K N 1.064 121.503 120.400 0.065 0.000 2.469 49 K HA -0.217 4.166 4.320 0.106 0.000 0.274 49 K C -1.150 175.569 176.600 0.198 0.000 0.983 49 K CA 1.215 57.565 56.287 0.104 0.000 0.974 49 K CB 0.632 33.167 32.500 0.058 0.000 0.913 49 K HN 0.159 8.428 8.250 0.030 0.000 0.493 50 Y N 7.498 127.820 120.300 0.037 0.000 2.342 50 Y HA 0.113 4.702 4.550 0.066 0.000 0.338 50 Y C -1.235 174.683 175.900 0.031 0.000 0.965 50 Y CA -1.283 56.845 58.100 0.046 0.000 1.159 50 Y CB 1.129 39.614 38.460 0.041 0.000 1.157 50 Y HN -0.290 8.140 8.280 0.249 0.000 0.486 51 K N 8.854 129.128 120.400 -0.210 0.000 2.234 51 K HA 0.319 4.464 4.320 -0.292 0.000 0.277 51 K C -1.936 174.298 176.600 -0.611 0.000 1.038 51 K CA -3.470 52.616 56.287 -0.334 0.000 0.888 51 K CB 0.648 33.079 32.500 -0.115 0.000 1.091 51 K HN 0.112 8.391 8.250 0.049 0.000 0.467 52 P HA -0.004 3.991 4.420 -0.709 0.000 0.269 52 P C -1.778 175.394 177.300 -0.215 0.000 1.209 52 P CA 0.063 62.873 63.100 -0.485 0.000 0.776 52 P CB 0.358 31.885 31.700 -0.289 0.000 0.876 53 N N 0.000 118.635 118.700 -0.109 0.000 1.763 53 N HA 0.000 4.712 4.740 -0.047 0.000 0.220 53 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 53 N CB 0.000 38.493 38.487 0.010 0.000 1.341 53 N HN 0.000 8.331 8.380 -0.081 0.000 0.667