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 3mon_1_E DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.247 176.300 -0.088 0.000 0.893 2 R CA 0.000 56.120 56.100 0.034 0.000 0.921 2 R CB 0.000 30.329 30.300 0.049 0.000 0.687 3 E N 1.502 121.615 120.200 -0.145 0.000 2.731 3 E HA 0.365 4.715 4.350 0.000 0.000 0.220 3 E C -0.911 175.538 176.600 -0.252 0.000 1.087 3 E CA -0.073 56.235 56.400 -0.154 0.000 1.020 3 E CB 1.030 30.676 29.700 -0.090 0.000 1.339 3 E HN 0.206 nan 8.360 nan 0.000 0.444 4 I N 1.216 121.517 120.570 -0.447 0.000 2.569 4 I HA 0.212 4.382 4.170 0.000 0.000 0.290 4 I C 0.862 176.679 176.117 -0.499 0.000 1.088 4 I CA -0.596 60.353 61.300 -0.583 0.000 1.047 4 I CB 2.194 39.591 38.000 -1.005 0.000 1.237 4 I HN 0.113 nan 8.210 nan 0.000 0.421 5 K N 3.018 123.235 120.400 -0.305 0.000 2.168 5 K HA 0.330 4.650 4.320 0.000 0.000 0.201 5 K C 0.769 177.291 176.600 -0.129 0.000 1.049 5 K CA 0.365 56.557 56.287 -0.158 0.000 0.974 5 K CB 0.754 33.183 32.500 -0.119 0.000 0.792 5 K HN 0.859 nan 8.250 nan 0.000 0.463 6 G N -1.113 107.511 108.800 -0.293 0.000 2.570 6 G HA2 0.400 4.361 3.960 0.000 0.000 0.310 6 G HA3 0.400 4.361 3.960 0.000 0.000 0.310 6 G C -1.818 172.598 174.900 -0.807 0.000 1.266 6 G CA -0.723 44.181 45.100 -0.325 0.000 0.825 6 G HN -0.008 nan 8.290 nan 0.000 0.483 7 Y N -0.541 119.775 120.300 0.025 0.000 2.662 7 Y HA 0.789 5.340 4.550 0.000 0.000 0.335 7 Y C 0.168 175.943 175.900 -0.209 0.000 1.066 7 Y CA -0.805 57.214 58.100 -0.134 0.000 1.116 7 Y CB 2.304 40.643 38.460 -0.201 0.000 1.308 7 Y HN 0.445 nan 8.280 nan 0.000 0.502 8 E N 0.119 120.150 120.200 -0.282 0.000 2.343 8 E HA 0.395 4.745 4.350 0.000 0.000 0.278 8 E C -2.095 174.197 176.600 -0.513 0.000 0.910 8 E CA -0.825 55.426 56.400 -0.247 0.000 0.757 8 E CB 2.433 32.065 29.700 -0.113 0.000 1.218 8 E HN 0.486 nan 8.360 nan 0.000 0.435 9 Y N 0.761 121.092 120.300 0.051 0.000 2.462 9 Y HA 0.335 4.885 4.550 0.000 0.000 0.346 9 Y C -0.180 175.712 175.900 -0.013 0.000 0.976 9 Y CA -0.748 57.366 58.100 0.023 0.000 1.044 9 Y CB 2.045 40.521 38.460 0.027 0.000 1.230 9 Y HN 0.226 nan 8.280 nan 0.000 0.455 10 Q N 3.852 123.688 119.800 0.059 0.000 2.320 10 Q HA 0.578 4.918 4.340 0.000 0.000 0.268 10 Q C -1.672 174.267 176.000 -0.101 0.000 1.023 10 Q CA -0.820 54.954 55.803 -0.048 0.000 0.744 10 Q CB 2.207 30.892 28.738 -0.088 0.000 1.246 10 Q HN 0.477 nan 8.270 nan 0.000 0.462 11 L N 1.122 122.247 121.223 -0.163 0.000 2.283 11 L HA 0.503 4.844 4.340 0.000 0.000 0.259 11 L C -1.020 175.620 176.870 -0.382 0.000 1.027 11 L CA -0.783 53.954 54.840 -0.171 0.000 0.828 11 L CB 0.812 42.854 42.059 -0.028 0.000 1.380 11 L HN 0.448 nan 8.230 nan 0.000 0.425 12 Y N 0.738 120.999 120.300 -0.064 0.000 2.842 12 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 12 Y C -0.408 175.411 175.900 -0.134 0.000 1.019 12 Y CA -0.872 57.148 58.100 -0.134 0.000 1.258 12 Y CB 1.158 39.515 38.460 -0.171 0.000 1.106 12 Y HN 0.137 nan 8.280 nan 0.000 0.545 13 V N 3.330 123.264 119.914 0.033 0.000 2.406 13 V HA 0.116 4.237 4.120 0.000 0.000 0.272 13 V C -0.316 175.874 176.094 0.162 0.000 1.043 13 V CA -1.070 61.296 62.300 0.110 0.000 0.915 13 V CB -0.021 31.920 31.823 0.197 0.000 0.988 13 V HN 0.384 nan 8.190 nan 0.000 0.466 14 Y N 3.398 123.798 120.300 0.167 0.000 2.480 14 Y HA 0.495 5.046 4.550 0.000 0.000 0.341 14 Y C 0.643 176.673 175.900 0.217 0.000 1.031 14 Y CA -0.143 58.056 58.100 0.165 0.000 1.295 14 Y CB 0.715 39.234 38.460 0.098 0.000 1.162 14 Y HN 0.769 nan 8.280 nan 0.000 0.523 15 A N 2.177 125.308 122.820 0.520 0.000 2.359 15 A HA 0.562 4.883 4.320 0.000 0.000 0.303 15 A C 0.406 178.221 177.584 0.385 0.000 1.066 15 A CA -0.618 51.665 52.037 0.410 0.000 0.730 15 A CB 0.655 19.919 19.000 0.440 0.000 1.211 15 A HN 0.758 nan 8.150 nan 0.000 0.439 16 S N 1.829 117.665 115.700 0.227 0.000 3.486 16 S HA -0.198 4.273 4.470 0.000 0.000 0.371 16 S C 0.071 174.763 174.600 0.154 0.000 1.001 16 S CA 1.587 59.886 58.200 0.164 0.000 1.164 16 S CB -1.529 61.770 63.200 0.163 0.000 0.911 16 S HN 1.236 nan 8.310 nan 0.000 0.472 17 D N -1.280 119.193 120.400 0.122 0.000 2.981 17 D HA -0.155 4.486 4.640 0.000 0.000 0.223 17 D C -0.065 176.304 176.300 0.116 0.000 1.151 17 D CA 1.782 55.799 54.000 0.029 0.000 0.827 17 D CB -0.731 40.060 40.800 -0.016 0.000 1.101 17 D HN 0.692 nan 8.370 nan 0.000 0.426 18 K N -0.273 120.279 120.400 0.255 0.000 2.375 18 K HA 0.543 4.863 4.320 0.000 0.000 0.249 18 K C -0.866 175.816 176.600 0.137 0.000 0.942 18 K CA -1.219 55.145 56.287 0.128 0.000 0.806 18 K CB 2.138 34.653 32.500 0.025 0.000 1.227 18 K HN -0.121 nan 8.250 nan 0.000 0.430 19 L N 3.320 124.465 121.223 -0.131 0.000 2.319 19 L HA 0.424 4.764 4.340 0.000 0.000 0.280 19 L C -1.219 175.329 176.870 -0.537 0.000 1.099 19 L CA 0.154 54.818 54.840 -0.294 0.000 0.828 19 L CB -0.236 41.642 42.059 -0.303 0.000 1.150 19 L HN 0.476 nan 8.230 nan 0.000 0.442 20 F N 4.287 124.166 119.950 -0.118 0.000 2.579 20 F HA 0.596 5.123 4.527 0.000 0.000 0.324 20 F C 0.379 175.978 175.800 -0.335 0.000 1.058 20 F CA -0.821 57.014 58.000 -0.276 0.000 0.944 20 F CB 1.424 40.136 39.000 -0.480 0.000 1.245 20 F HN 0.228 nan 8.300 nan 0.000 0.477 21 R N 1.750 122.132 120.500 -0.196 0.000 2.310 21 R HA 0.741 5.081 4.340 0.000 0.000 0.324 21 R C -1.065 175.030 176.300 -0.342 0.000 0.955 21 R CA -0.611 55.321 56.100 -0.280 0.000 0.830 21 R CB 1.343 31.516 30.300 -0.211 0.000 1.154 21 R HN 0.732 nan 8.270 nan 0.000 0.458 22 A N 2.704 125.356 122.820 -0.280 0.000 2.340 22 A HA 0.571 4.892 4.320 0.000 0.000 0.331 22 A C -0.988 176.576 177.584 -0.033 0.000 1.140 22 A CA -0.648 51.321 52.037 -0.115 0.000 0.801 22 A CB 1.070 20.093 19.000 0.038 0.000 1.234 22 A HN 0.507 nan 8.150 nan 0.000 0.469 23 D N 1.527 121.951 120.400 0.040 0.000 2.440 23 D HA 0.491 5.131 4.640 0.000 0.000 0.252 23 D C -1.026 175.334 176.300 0.100 0.000 1.180 23 D CA 0.307 54.337 54.000 0.051 0.000 0.894 23 D CB 1.063 41.876 40.800 0.023 0.000 1.111 23 D HN 0.367 nan 8.370 nan 0.000 0.544 24 I N 1.783 122.443 120.570 0.151 0.000 2.339 24 I HA 0.239 4.409 4.170 0.000 0.000 0.290 24 I C 0.813 177.078 176.117 0.246 0.000 0.994 24 I CA -0.466 60.944 61.300 0.184 0.000 1.191 24 I CB 1.349 39.457 38.000 0.180 0.000 1.343 24 I HN 0.188 nan 8.210 nan 0.000 0.458 25 S N 4.535 120.339 115.700 0.174 0.000 2.681 25 S HA 0.678 5.148 4.470 0.000 0.000 0.270 25 S C -0.459 174.277 174.600 0.227 0.000 1.209 25 S CA -0.608 57.694 58.200 0.171 0.000 0.988 25 S CB 1.865 65.121 63.200 0.092 0.000 1.006 25 S HN 0.709 nan 8.310 nan 0.000 0.558 26 E N -0.355 119.988 120.200 0.237 0.000 2.388 26 E HA 0.251 4.601 4.350 0.000 0.000 0.289 26 E C -2.109 174.623 176.600 0.219 0.000 0.944 26 E CA -0.465 56.095 56.400 0.267 0.000 0.792 26 E CB 1.737 31.713 29.700 0.461 0.000 1.239 26 E HN 0.711 nan 8.360 nan 0.000 0.412 27 D N 1.865 122.360 120.400 0.159 0.000 2.341 27 D HA 0.078 4.719 4.640 0.000 0.000 0.245 27 D C 0.371 176.783 176.300 0.186 0.000 1.106 27 D CA 0.059 54.137 54.000 0.130 0.000 0.905 27 D CB 0.683 41.534 40.800 0.085 0.000 1.202 27 D HN 0.428 nan 8.370 nan 0.000 0.426 28 Y N 2.533 122.854 120.300 0.034 0.000 2.130 28 Y HA -0.065 4.485 4.550 0.000 0.000 0.287 28 Y C 1.720 177.666 175.900 0.076 0.000 1.124 28 Y CA 1.594 59.732 58.100 0.063 0.000 1.118 28 Y CB 0.100 38.546 38.460 -0.022 0.000 0.994 28 Y HN 0.378 nan 8.280 nan 0.000 0.497 29 K N -1.136 119.294 120.400 0.049 0.000 2.031 29 K HA -0.068 4.252 4.320 0.000 0.000 0.205 29 K C 1.732 178.307 176.600 -0.041 0.000 1.049 29 K CA 1.902 58.166 56.287 -0.038 0.000 0.939 29 K CB -0.321 32.211 32.500 0.053 0.000 0.717 29 K HN 0.425 nan 8.250 nan 0.000 0.438 30 T N -1.795 112.761 114.554 0.004 0.000 3.060 30 T HA 0.184 4.534 4.350 0.000 0.000 0.249 30 T C 0.603 175.309 174.700 0.010 0.000 1.079 30 T CA -0.450 61.653 62.100 0.004 0.000 1.013 30 T CB 0.272 69.150 68.868 0.017 0.000 0.975 30 T HN 0.031 nan 8.240 nan 0.000 0.518 31 R N 0.969 121.485 120.500 0.026 0.000 3.826 31 R HA -0.114 4.226 4.340 0.000 0.000 0.295 31 R C 0.637 176.967 176.300 0.050 0.000 1.200 31 R CA 0.692 56.822 56.100 0.049 0.000 0.818 31 R CB -2.224 28.086 30.300 0.017 0.000 1.216 31 R HN 0.688 nan 8.270 nan 0.000 0.513 32 G N 1.619 110.449 108.800 0.050 0.000 2.469 32 G HA2 0.154 4.114 3.960 0.000 0.000 0.293 32 G HA3 0.154 4.114 3.960 0.000 0.000 0.293 32 G C 0.692 175.629 174.900 0.061 0.000 0.982 32 G CA -0.355 44.771 45.100 0.043 0.000 1.401 32 G HN 0.229 nan 8.290 nan 0.000 0.453 33 R N 1.517 122.051 120.500 0.056 0.000 2.652 33 R HA 0.586 4.926 4.340 0.000 0.000 0.272 33 R C -0.055 176.280 176.300 0.058 0.000 1.162 33 R CA -0.456 55.688 56.100 0.072 0.000 1.199 33 R CB 0.696 31.025 30.300 0.048 0.000 1.166 33 R HN 0.470 nan 8.270 nan 0.000 0.597 34 K N 0.937 121.376 120.400 0.066 0.000 2.610 34 K HA 0.114 4.434 4.320 0.000 0.000 0.274 34 K C -1.734 174.901 176.600 0.058 0.000 1.049 34 K CA -0.500 55.818 56.287 0.051 0.000 0.945 34 K CB 0.966 33.495 32.500 0.049 0.000 1.313 34 K HN 0.427 nan 8.250 nan 0.000 0.463 35 L N 5.920 127.170 121.223 0.046 0.000 2.477 35 L HA 0.202 4.542 4.340 0.000 0.000 0.272 35 L C -0.095 176.813 176.870 0.063 0.000 1.157 35 L CA 0.388 55.266 54.840 0.064 0.000 0.889 35 L CB 0.441 42.528 42.059 0.047 0.000 1.158 35 L HN 0.875 nan 8.230 nan 0.000 0.473 36 L N 3.984 125.253 121.223 0.077 0.000 2.388 36 L HA 0.334 4.674 4.340 0.000 0.000 0.209 36 L C 0.473 177.385 176.870 0.071 0.000 1.061 36 L CA 0.023 54.900 54.840 0.062 0.000 0.834 36 L CB 0.017 42.107 42.059 0.051 0.000 1.029 36 L HN 0.580 nan 8.230 nan 0.000 0.473 37 R N -0.783 119.774 120.500 0.094 0.000 2.584 37 R HA 0.448 4.788 4.340 0.000 0.000 0.276 37 R C -1.788 174.611 176.300 0.166 0.000 1.046 37 R CA -0.279 55.880 56.100 0.099 0.000 0.906 37 R CB 2.289 32.617 30.300 0.047 0.000 1.215 37 R HN -0.195 nan 8.270 nan 0.000 0.449 38 F N 2.134 122.089 119.950 0.008 0.000 2.671 38 F HA 0.511 5.038 4.527 0.000 0.000 0.332 38 F C -1.168 174.665 175.800 0.055 0.000 1.189 38 F CA -0.226 57.780 58.000 0.009 0.000 0.988 38 F CB 1.469 40.434 39.000 -0.059 0.000 1.258 38 F HN 0.537 nan 8.300 nan 0.000 0.471 39 N N 2.989 121.713 118.700 0.039 0.000 2.329 39 N HA 0.875 5.616 4.740 0.000 0.000 0.282 39 N C -0.601 175.041 175.510 0.219 0.000 1.198 39 N CA -0.631 52.506 53.050 0.146 0.000 0.790 39 N CB 2.440 40.971 38.487 0.074 0.000 1.579 39 N HN 0.892 nan 8.380 nan 0.000 0.475 40 G N 0.437 109.384 108.800 0.244 0.000 2.302 40 G HA2 0.019 3.979 3.960 0.000 0.000 0.276 40 G HA3 0.019 3.979 3.960 0.000 0.000 0.276 40 G C -3.025 171.915 174.900 0.066 0.000 1.316 40 G CA -0.965 44.176 45.100 0.070 0.000 0.988 40 G HN 0.460 nan 8.290 nan 0.000 0.479 41 P HA 0.474 nan 4.420 nan 0.000 0.268 41 P C 0.321 177.465 177.300 -0.260 0.000 1.205 41 P CA 0.200 62.950 63.100 -0.585 0.000 0.771 41 P CB 1.266 32.662 31.700 -0.507 0.000 0.858 42 V N -0.012 119.756 119.914 -0.243 0.000 3.096 42 V HA 0.719 4.840 4.120 0.000 0.000 0.319 42 V C -2.596 173.433 176.094 -0.108 0.000 1.103 42 V CA -2.668 59.567 62.300 -0.109 0.000 1.016 42 V CB 0.568 32.371 31.823 -0.034 0.000 1.090 42 V HN 0.344 nan 8.190 nan 0.000 0.449 43 P HA 0.430 nan 4.420 nan 0.000 0.277 43 P C -2.684 174.532 177.300 -0.140 0.000 1.240 43 P CA -1.272 61.776 63.100 -0.086 0.000 0.798 43 P CB -0.169 31.495 31.700 -0.060 0.000 0.979 44 P HA 0.223 nan 4.420 nan 0.000 0.272 44 P C -2.444 174.683 177.300 -0.289 0.000 1.240 44 P CA -1.099 61.848 63.100 -0.256 0.000 0.791 44 P CB -0.472 31.139 31.700 -0.149 0.000 0.978 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 62.900 63.100 -0.334 0.000 0.000 45 P CB 0.000 31.357 31.700 -0.571 0.000 0.000