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 2dyr_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.230 175.328 -0.163 0.000 0.993 2 H CA 0.000 55.874 56.048 -0.291 0.000 1.023 2 H CB 0.000 29.665 29.762 -0.162 0.000 1.292 3 Y N 0.349 120.921 120.300 0.453 0.000 2.458 3 Y HA 0.311 4.861 4.550 0.000 0.000 0.322 3 Y C 1.135 177.043 175.900 0.014 0.000 1.259 3 Y CA -0.681 57.514 58.100 0.159 0.000 1.302 3 Y CB 0.472 39.016 38.460 0.139 0.000 1.314 3 Y HN 0.279 nan 8.280 nan 0.000 0.509 4 E N 1.492 121.794 120.200 0.170 0.000 2.373 4 E HA 0.156 4.506 4.350 0.000 0.000 0.267 4 E C -0.843 175.768 176.600 0.017 0.000 1.032 4 E CA -0.036 56.388 56.400 0.040 0.000 0.889 4 E CB 0.795 30.500 29.700 0.009 0.000 0.984 4 E HN 0.651 nan 8.360 nan 0.000 0.425 5 E N -0.130 120.054 120.200 -0.028 0.000 2.359 5 E HA 0.672 5.022 4.350 0.000 0.000 0.266 5 E C -0.268 176.307 176.600 -0.042 0.000 0.920 5 E CA -0.924 55.456 56.400 -0.033 0.000 0.788 5 E CB 2.107 31.776 29.700 -0.053 0.000 1.279 5 E HN 0.631 nan 8.360 nan 0.000 0.438 6 G N 1.192 109.968 108.800 -0.040 0.000 2.541 6 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 6 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 6 G C -2.937 171.933 174.900 -0.051 0.000 1.286 6 G CA -1.358 43.717 45.100 -0.041 0.000 0.894 6 G HN 0.349 nan 8.290 nan 0.000 0.575 7 P HA 0.341 nan 4.420 nan 0.000 0.262 7 P C 1.165 178.420 177.300 -0.075 0.000 1.182 7 P CA 2.300 65.367 63.100 -0.054 0.000 0.761 7 P CB 0.582 32.257 31.700 -0.041 0.000 0.795 8 G N 2.641 111.378 108.800 -0.104 0.000 2.189 8 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 8 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 8 G C 0.939 175.737 174.900 -0.170 0.000 0.975 8 G CA 0.141 45.153 45.100 -0.146 0.000 0.644 8 G HN 0.522 nan 8.290 nan 0.000 0.537 9 K N 0.187 120.504 120.400 -0.138 0.000 2.402 9 K HA 0.117 4.437 4.320 0.000 0.000 0.203 9 K C 1.154 177.676 176.600 -0.130 0.000 1.077 9 K CA 0.600 56.812 56.287 -0.124 0.000 1.051 9 K CB 0.306 32.760 32.500 -0.076 0.000 0.907 9 K HN 0.602 nan 8.250 nan 0.000 0.554 10 N N 1.693 120.310 118.700 -0.139 0.000 2.376 10 N HA 0.085 4.825 4.740 0.000 0.000 0.249 10 N C 0.175 175.583 175.510 -0.170 0.000 1.140 10 N CA -0.302 52.677 53.050 -0.118 0.000 0.870 10 N CB -0.377 38.068 38.487 -0.070 0.000 1.124 10 N HN 0.203 nan 8.380 nan 0.000 0.505 11 I N -4.373 116.035 120.570 -0.270 0.000 2.865 11 I HA 0.523 4.693 4.170 0.000 0.000 0.302 11 I C -1.936 173.969 176.117 -0.354 0.000 1.140 11 I CA -2.108 58.963 61.300 -0.382 0.000 1.021 11 I CB 2.294 39.813 38.000 -0.802 0.000 1.233 11 I HN -0.347 nan 8.210 nan 0.000 0.427 12 P HA 0.076 nan 4.420 nan 0.000 0.241 12 P C -0.162 177.124 177.300 -0.024 0.000 1.191 12 P CA 0.768 63.814 63.100 -0.090 0.000 0.771 12 P CB -0.159 31.540 31.700 -0.003 0.000 0.929 13 F N -1.449 118.432 119.950 -0.115 0.000 2.556 13 F HA 0.740 5.267 4.527 0.000 0.000 0.327 13 F C 0.126 175.877 175.800 -0.081 0.000 1.059 13 F CA -1.718 56.217 58.000 -0.108 0.000 0.953 13 F CB 0.780 39.691 39.000 -0.148 0.000 1.227 13 F HN -0.350 nan 8.300 nan 0.000 0.478 14 S N 0.454 116.195 115.700 0.068 0.000 2.554 14 S HA 0.524 4.994 4.470 0.000 0.000 0.278 14 S C 0.058 174.696 174.600 0.063 0.000 1.242 14 S CA -0.264 57.927 58.200 -0.014 0.000 1.051 14 S CB 1.233 64.435 63.200 0.004 0.000 0.986 14 S HN 1.163 nan 8.310 nan 0.000 0.502 15 V N 2.427 122.330 119.914 -0.019 0.000 2.988 15 V HA 0.491 4.611 4.120 0.000 0.000 0.356 15 V C 1.161 177.239 176.094 -0.027 0.000 1.380 15 V CA -0.111 62.195 62.300 0.010 0.000 1.184 15 V CB -0.077 31.744 31.823 -0.003 0.000 1.204 15 V HN 0.743 nan 8.190 nan 0.000 0.530 16 E N 1.902 122.089 120.200 -0.022 0.000 2.072 16 E HA -0.060 4.290 4.350 0.000 0.000 0.191 16 E C 1.046 177.633 176.600 -0.021 0.000 0.985 16 E CA 1.111 57.498 56.400 -0.022 0.000 0.801 16 E CB 0.103 29.797 29.700 -0.011 0.000 0.750 16 E HN 0.764 nan 8.360 nan 0.000 0.452 17 N N -0.295 118.396 118.700 -0.015 0.000 2.442 17 N HA 0.026 4.766 4.740 0.000 0.000 0.274 17 N C 0.230 175.680 175.510 -0.101 0.000 1.002 17 N CA -0.122 52.914 53.050 -0.024 0.000 0.910 17 N CB 1.053 39.568 38.487 0.047 0.000 1.244 17 N HN 0.075 nan 8.380 nan 0.000 0.492 18 K N 2.421 122.656 120.400 -0.276 0.000 2.280 18 K HA -0.061 4.259 4.320 0.000 0.000 0.202 18 K C 0.728 176.995 176.600 -0.555 0.000 1.047 18 K CA 0.945 56.950 56.287 -0.470 0.000 0.942 18 K CB 0.019 32.107 32.500 -0.687 0.000 0.739 18 K HN 0.514 nan 8.250 nan 0.000 0.457 19 W N 1.066 122.381 121.300 0.025 0.000 2.539 19 W HA 0.225 4.885 4.660 0.000 0.000 0.281 19 W C 2.562 179.096 176.519 0.025 0.000 1.220 19 W CA -0.353 57.005 57.345 0.021 0.000 1.332 19 W CB 0.069 29.538 29.460 0.016 0.000 1.095 19 W HN -0.075 nan 8.180 nan 0.000 0.571 20 R N 0.782 121.387 120.500 0.175 0.000 2.092 20 R HA -0.155 4.185 4.340 0.000 0.000 0.231 20 R C 2.116 178.463 176.300 0.080 0.000 1.119 20 R CA 1.352 57.523 56.100 0.119 0.000 0.970 20 R CB -0.713 29.640 30.300 0.090 0.000 0.864 20 R HN 0.217 nan 8.270 nan 0.000 0.440 21 L N 1.150 122.398 121.223 0.042 0.000 2.046 21 L HA -0.166 4.174 4.340 0.000 0.000 0.208 21 L C 2.129 179.012 176.870 0.021 0.000 1.077 21 L CA 1.520 56.378 54.840 0.029 0.000 0.747 21 L CB -0.629 41.434 42.059 0.006 0.000 0.896 21 L HN 0.177 nan 8.230 nan 0.000 0.432 22 L N -0.176 121.064 121.223 0.029 0.000 2.083 22 L HA -0.071 4.269 4.340 0.000 0.000 0.209 22 L C 2.462 179.390 176.870 0.097 0.000 1.083 22 L CA 1.959 56.838 54.840 0.066 0.000 0.752 22 L CB -0.961 41.176 42.059 0.130 0.000 0.899 22 L HN 0.306 nan 8.230 nan 0.000 0.433 23 A N -0.893 121.992 122.820 0.108 0.000 1.873 23 A HA -0.185 4.135 4.320 0.000 0.000 0.215 23 A C 2.209 179.839 177.584 0.076 0.000 1.186 23 A CA 1.932 54.026 52.037 0.095 0.000 0.616 23 A CB -0.491 18.566 19.000 0.094 0.000 0.823 23 A HN 0.434 nan 8.150 nan 0.000 0.442 24 M N -0.705 118.927 119.600 0.054 0.000 2.065 24 M HA -0.164 4.316 4.480 0.000 0.000 0.259 24 M C 2.390 178.713 176.300 0.039 0.000 1.071 24 M CA 1.800 57.112 55.300 0.020 0.000 1.109 24 M CB -1.295 31.283 32.600 -0.038 0.000 1.313 24 M HN 0.457 nan 8.290 nan 0.000 0.408 25 M N -1.186 118.441 119.600 0.046 0.000 2.159 25 M HA -0.180 4.300 4.480 0.000 0.000 0.263 25 M C 2.121 178.619 176.300 0.329 0.000 1.063 25 M CA 1.551 56.970 55.300 0.198 0.000 1.110 25 M CB -0.821 31.877 32.600 0.164 0.000 1.374 25 M HN 0.287 nan 8.290 nan 0.000 0.411 26 T N 1.223 115.891 114.554 0.190 0.000 2.708 26 T HA -0.060 4.290 4.350 0.000 0.000 0.266 26 T C 1.797 176.591 174.700 0.157 0.000 1.037 26 T CA 1.121 63.319 62.100 0.163 0.000 1.146 26 T CB -0.186 68.746 68.868 0.107 0.000 0.865 26 T HN 0.296 nan 8.240 nan 0.000 0.435 27 L N -0.352 120.949 121.223 0.129 0.000 2.027 27 L HA -0.001 4.339 4.340 0.000 0.000 0.206 27 L C 2.209 179.142 176.870 0.105 0.000 1.074 27 L CA 1.187 56.085 54.840 0.096 0.000 0.745 27 L CB -0.567 41.537 42.059 0.075 0.000 0.898 27 L HN 0.212 nan 8.230 nan 0.000 0.433 28 F N 0.814 120.724 119.950 -0.066 0.000 2.010 28 F HA -0.272 4.255 4.527 0.000 0.000 0.296 28 F C 2.239 177.920 175.800 -0.198 0.000 1.146 28 F CA 1.722 59.597 58.000 -0.208 0.000 1.181 28 F CB -0.612 38.147 39.000 -0.402 0.000 0.965 28 F HN -0.147 nan 8.300 nan 0.000 0.480 29 F N 0.272 120.250 119.950 0.046 0.000 2.234 29 F HA 0.002 4.529 4.527 0.000 0.000 0.299 29 F C 2.614 178.417 175.800 0.005 0.000 1.087 29 F CA 1.078 59.052 58.000 -0.043 0.000 1.340 29 F CB -1.262 37.761 39.000 0.038 0.000 1.031 29 F HN 0.109 nan 8.300 nan 0.000 0.500 30 G N -0.268 108.654 108.800 0.204 0.000 2.402 30 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 30 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 30 G C 1.787 176.779 174.900 0.153 0.000 1.162 30 G CA 0.989 46.197 45.100 0.180 0.000 0.777 30 G HN 0.427 nan 8.290 nan 0.000 0.539 31 S N 0.808 116.538 115.700 0.049 0.000 2.382 31 S HA 0.012 4.482 4.470 0.000 0.000 0.228 31 S C 2.468 177.072 174.600 0.007 0.000 1.027 31 S CA 1.598 59.797 58.200 -0.001 0.000 0.991 31 S CB -0.898 62.266 63.200 -0.061 0.000 0.823 31 S HN 0.434 nan 8.310 nan 0.000 0.469 32 G N 0.667 109.444 108.800 -0.038 0.000 2.421 32 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 32 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 32 G C 1.213 176.192 174.900 0.132 0.000 1.171 32 G CA 0.778 45.866 45.100 -0.021 0.000 0.775 32 G HN 0.509 nan 8.290 nan 0.000 0.543 33 F N 2.287 122.286 119.950 0.081 0.000 2.186 33 F HA 0.152 4.679 4.527 0.000 0.000 0.299 33 F C 2.718 178.706 175.800 0.313 0.000 1.090 33 F CA 1.149 59.255 58.000 0.177 0.000 1.307 33 F CB -0.052 39.048 39.000 0.167 0.000 1.019 33 F HN 0.219 nan 8.300 nan 0.000 0.489 34 A N 0.068 123.089 122.820 0.336 0.000 1.970 34 A HA 0.090 4.410 4.320 0.000 0.000 0.216 34 A C 2.409 180.248 177.584 0.424 0.000 1.170 34 A CA 1.159 53.442 52.037 0.409 0.000 0.645 34 A CB -1.409 17.800 19.000 0.348 0.000 0.816 34 A HN 0.431 nan 8.150 nan 0.000 0.447 35 A N 0.819 123.760 122.820 0.203 0.000 1.896 35 A HA -0.166 4.154 4.320 0.000 0.000 0.220 35 A C 0.276 177.918 177.584 0.097 0.000 1.206 35 A CA 2.272 54.387 52.037 0.130 0.000 0.647 35 A CB -1.875 17.138 19.000 0.022 0.000 0.828 35 A HN 0.448 nan 8.150 nan 0.000 0.455 36 P HA -0.120 nan 4.420 nan 0.000 0.215 36 P C 1.074 178.216 177.300 -0.263 0.000 1.153 36 P CA 1.121 64.089 63.100 -0.220 0.000 0.853 36 P CB -0.197 31.243 31.700 -0.432 0.000 0.788 37 F N -2.234 117.658 119.950 -0.098 0.000 2.134 37 F HA -0.131 4.396 4.527 0.000 0.000 0.299 37 F C 2.004 177.666 175.800 -0.230 0.000 1.097 37 F CA 1.256 59.145 58.000 -0.185 0.000 1.264 37 F CB -1.219 37.631 39.000 -0.251 0.000 1.001 37 F HN -0.152 nan 8.300 nan 0.000 0.479 38 F N -0.299 119.726 119.950 0.124 0.000 2.325 38 F HA -0.052 4.475 4.527 0.000 0.000 0.299 38 F C 2.166 177.999 175.800 0.056 0.000 1.090 38 F CA 0.793 58.841 58.000 0.080 0.000 1.392 38 F CB -0.674 38.361 39.000 0.058 0.000 1.053 38 F HN -0.084 nan 8.300 nan 0.000 0.521 39 I N -1.260 119.395 120.570 0.143 0.000 2.406 39 I HA -0.194 3.976 4.170 0.000 0.000 0.249 39 I C 2.213 178.381 176.117 0.086 0.000 1.122 39 I CA 0.552 61.909 61.300 0.095 0.000 1.431 39 I CB -0.427 37.586 38.000 0.021 0.000 1.087 39 I HN -0.119 nan 8.210 nan 0.000 0.424 40 V N 1.185 121.098 119.914 -0.002 0.000 2.343 40 V HA -0.292 3.828 4.120 0.000 0.000 0.247 40 V C 2.668 178.759 176.094 -0.005 0.000 1.051 40 V CA 2.053 64.335 62.300 -0.032 0.000 1.036 40 V CB -0.751 31.013 31.823 -0.098 0.000 0.654 40 V HN 0.443 nan 8.190 nan 0.000 0.451 41 R N -0.415 120.081 120.500 -0.007 0.000 2.081 41 R HA -0.253 4.087 4.340 0.000 0.000 0.235 41 R C 2.375 178.709 176.300 0.057 0.000 1.131 41 R CA 2.286 58.382 56.100 -0.008 0.000 0.960 41 R CB -0.497 29.764 30.300 -0.066 0.000 0.856 41 R HN 0.725 nan 8.270 nan 0.000 0.436 42 H N 0.257 119.338 119.070 0.018 0.000 2.319 42 H HA -0.083 4.473 4.556 0.000 0.000 0.299 42 H C 1.945 177.277 175.328 0.007 0.000 1.092 42 H CA 2.100 58.165 56.048 0.027 0.000 1.302 42 H CB 0.061 29.848 29.762 0.041 0.000 1.373 42 H HN 0.215 nan 8.280 nan 0.000 0.497 43 Q N 0.119 119.905 119.800 -0.024 0.000 2.167 43 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 43 Q C 2.596 178.537 176.000 -0.099 0.000 0.970 43 Q CA 1.148 56.897 55.803 -0.090 0.000 0.855 43 Q CB -0.055 28.678 28.738 -0.007 0.000 0.911 43 Q HN 0.557 nan 8.270 nan 0.000 0.438 44 L N -0.251 120.932 121.223 -0.065 0.000 2.240 44 L HA -0.051 4.289 4.340 0.000 0.000 0.211 44 L C 1.894 178.725 176.870 -0.065 0.000 1.106 44 L CA 0.472 55.279 54.840 -0.055 0.000 0.793 44 L CB -0.181 41.856 42.059 -0.038 0.000 0.927 44 L HN 0.120 nan 8.230 nan 0.000 0.446 45 L N -0.616 120.558 121.223 -0.082 0.000 2.612 45 L HA -0.000 4.340 4.340 0.000 0.000 0.230 45 L C 1.893 178.698 176.870 -0.108 0.000 1.140 45 L CA 0.332 55.127 54.840 -0.074 0.000 0.896 45 L CB -0.136 41.898 42.059 -0.042 0.000 1.065 45 L HN 0.209 nan 8.230 nan 0.000 0.447 46 K N 0.024 120.332 120.400 -0.153 0.000 2.214 46 K HA 0.138 4.458 4.320 0.000 0.000 0.201 46 K C 0.575 177.124 176.600 -0.085 0.000 1.049 46 K CA 0.465 56.663 56.287 -0.148 0.000 0.978 46 K CB 0.674 33.045 32.500 -0.216 0.000 0.842 46 K HN -0.002 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.355 120.400 -0.074 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543