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 1loe_1_B DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.663 174.700 -0.061 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 S N 0.511 116.076 115.700 -0.225 0.000 2.548 3 S HA 0.850 5.320 4.470 0.001 0.000 0.286 3 S C -1.990 172.378 174.600 -0.387 0.000 1.098 3 S CA -0.631 57.482 58.200 -0.145 0.000 0.930 3 S CB 0.826 63.985 63.200 -0.069 0.000 1.070 3 S HN 0.569 nan 8.310 nan 0.000 0.480 4 Y N 1.264 121.573 120.300 0.014 0.000 2.386 4 Y HA 0.488 5.038 4.550 0.001 0.000 0.334 4 Y C 0.333 176.244 175.900 0.018 0.000 1.002 4 Y CA -0.744 57.365 58.100 0.014 0.000 1.068 4 Y CB 2.198 40.666 38.460 0.014 0.000 1.203 4 Y HN 0.660 nan 8.280 nan 0.000 0.443 5 T N 1.477 116.112 114.554 0.135 0.000 2.893 5 T HA 0.783 5.134 4.350 0.001 0.000 0.293 5 T C -1.645 173.104 174.700 0.081 0.000 1.027 5 T CA -0.765 61.390 62.100 0.092 0.000 0.988 5 T CB 1.998 70.898 68.868 0.054 0.000 1.043 5 T HN 0.441 nan 8.240 nan 0.000 0.461 6 L N 1.693 122.957 121.223 0.067 0.000 2.455 6 L HA 0.778 5.119 4.340 0.001 0.000 0.264 6 L C -1.752 175.144 176.870 0.044 0.000 0.968 6 L CA -0.802 54.069 54.840 0.053 0.000 0.827 6 L CB 1.944 44.035 42.059 0.053 0.000 1.317 6 L HN 0.949 nan 8.230 nan 0.000 0.407 7 N N 2.792 121.513 118.700 0.036 0.000 2.310 7 N HA 0.765 5.505 4.740 0.001 0.000 0.292 7 N C -1.674 173.852 175.510 0.028 0.000 1.049 7 N CA -0.586 52.483 53.050 0.033 0.000 0.849 7 N CB 2.007 40.512 38.487 0.030 0.000 1.532 7 N HN 0.479 nan 8.380 nan 0.000 0.479 8 E N 0.848 121.065 120.200 0.029 0.000 2.363 8 E HA 0.227 4.578 4.350 0.001 0.000 0.281 8 E C -1.258 175.362 176.600 0.034 0.000 0.953 8 E CA -0.602 55.813 56.400 0.026 0.000 0.778 8 E CB 2.385 32.095 29.700 0.017 0.000 1.220 8 E HN 0.181 nan 8.360 nan 0.000 0.431 9 V N 2.337 122.274 119.914 0.037 0.000 2.427 9 V HA 0.203 4.323 4.120 0.001 0.000 0.268 9 V C -0.094 176.042 176.094 0.070 0.000 1.046 9 V CA -0.253 62.077 62.300 0.049 0.000 0.970 9 V CB 1.060 32.911 31.823 0.046 0.000 1.001 9 V HN 0.354 nan 8.190 nan 0.000 0.476 10 V N 8.394 128.362 119.914 0.091 0.000 2.357 10 V HA 0.330 4.450 4.120 0.001 0.000 0.281 10 V C -2.039 174.181 176.094 0.211 0.000 1.015 10 V CA -1.295 61.096 62.300 0.152 0.000 0.827 10 V CB 2.069 33.947 31.823 0.093 0.000 1.018 10 V HN 0.808 nan 8.190 nan 0.000 0.432 11 P HA 0.132 nan 4.420 nan 0.000 0.260 11 P C 0.848 178.168 177.300 0.033 0.000 1.651 11 P CA -0.310 62.846 63.100 0.093 0.000 1.139 11 P CB 1.061 32.775 31.700 0.022 0.000 1.756 12 L N 2.590 123.865 121.223 0.088 0.000 2.189 12 L HA -0.181 4.159 4.340 0.001 0.000 0.214 12 L C 2.244 179.096 176.870 -0.029 0.000 1.097 12 L CA 1.691 56.590 54.840 0.099 0.000 0.764 12 L CB -0.941 41.163 42.059 0.076 0.000 0.900 12 L HN 0.280 nan 8.230 nan 0.000 0.436 13 K N -0.617 119.726 120.400 -0.096 0.000 2.152 13 K HA -0.184 4.136 4.320 0.001 0.000 0.206 13 K C 1.732 178.200 176.600 -0.220 0.000 1.048 13 K CA 1.129 57.339 56.287 -0.129 0.000 0.933 13 K CB 0.173 32.605 32.500 -0.114 0.000 0.721 13 K HN 0.391 nan 8.250 nan 0.000 0.447 14 E N -0.675 119.259 120.200 -0.443 0.000 2.158 14 E HA -0.106 4.245 4.350 0.001 0.000 0.191 14 E C 1.595 177.775 176.600 -0.700 0.000 0.982 14 E CA 1.006 56.982 56.400 -0.707 0.000 0.823 14 E CB -0.001 28.983 29.700 -1.195 0.000 0.766 14 E HN 0.307 nan 8.360 nan 0.000 0.468 15 F N -0.614 119.337 119.950 0.001 0.000 2.680 15 F HA 0.194 4.721 4.527 0.000 0.000 0.290 15 F C 0.959 176.762 175.800 0.004 0.000 1.114 15 F CA -0.185 57.817 58.000 0.003 0.000 1.333 15 F CB 0.413 39.415 39.000 0.003 0.000 1.091 15 F HN -0.295 nan 8.300 nan 0.000 0.606 16 V N 0.937 120.914 119.914 0.105 0.000 2.919 16 V HA 0.469 4.589 4.120 0.001 0.000 0.316 16 V C -1.966 174.149 176.094 0.035 0.000 1.077 16 V CA -1.987 60.361 62.300 0.080 0.000 0.977 16 V CB 2.184 34.065 31.823 0.097 0.000 1.039 16 V HN -0.136 nan 8.190 nan 0.000 0.441 17 P HA 0.268 nan 4.420 nan 0.000 0.273 17 P C 0.490 177.806 177.300 0.026 0.000 1.250 17 P CA -0.290 62.837 63.100 0.045 0.000 0.793 17 P CB 0.635 32.380 31.700 0.075 0.000 1.011 18 E N -0.749 119.468 120.200 0.029 0.000 2.110 18 E HA -0.130 4.221 4.350 0.001 0.000 0.193 18 E C -0.244 176.257 176.600 -0.165 0.000 0.988 18 E CA 1.202 57.561 56.400 -0.068 0.000 0.804 18 E CB -0.060 29.622 29.700 -0.031 0.000 0.745 18 E HN 0.436 nan 8.360 nan 0.000 0.458 19 W N 0.447 121.742 121.300 -0.007 0.000 2.529 19 W HA 0.393 5.053 4.660 0.000 0.000 0.321 19 W C -0.528 175.984 176.519 -0.013 0.000 1.047 19 W CA -0.825 56.513 57.345 -0.011 0.000 1.216 19 W CB 1.391 30.843 29.460 -0.014 0.000 1.357 19 W HN -0.263 nan 8.180 nan 0.000 0.489 20 V N 0.509 120.532 119.914 0.180 0.000 3.102 20 V HA 0.688 4.809 4.120 0.001 0.000 0.312 20 V C -0.600 175.532 176.094 0.064 0.000 1.135 20 V CA -1.722 60.633 62.300 0.091 0.000 1.022 20 V CB 2.114 33.956 31.823 0.033 0.000 1.056 20 V HN 0.563 nan 8.190 nan 0.000 0.436 21 R N 1.490 122.002 120.500 0.019 0.000 2.664 21 R HA 0.774 5.114 4.340 0.001 0.000 0.286 21 R C -0.863 175.399 176.300 -0.064 0.000 0.967 21 R CA -0.674 55.411 56.100 -0.025 0.000 0.933 21 R CB 2.139 32.433 30.300 -0.010 0.000 1.146 21 R HN 0.959 nan 8.270 nan 0.000 0.468 22 I N -1.663 118.831 120.570 -0.127 0.000 2.693 22 I HA 0.914 5.085 4.170 0.001 0.000 0.303 22 I C 0.084 176.146 176.117 -0.092 0.000 1.025 22 I CA -0.610 60.596 61.300 -0.157 0.000 1.086 22 I CB 2.375 40.168 38.000 -0.345 0.000 1.268 22 I HN 0.686 nan 8.210 nan 0.000 0.440 23 G N 3.084 111.767 108.800 -0.195 0.000 2.341 23 G HA2 0.513 4.473 3.960 0.001 0.000 0.299 23 G HA3 0.513 4.473 3.960 0.001 0.000 0.299 23 G C -2.040 172.487 174.900 -0.623 0.000 1.274 23 G CA -0.739 44.153 45.100 -0.348 0.000 0.853 23 G HN 0.492 nan 8.290 nan 0.000 0.493 24 F N 0.243 120.065 119.950 -0.212 0.000 2.522 24 F HA 0.845 5.373 4.527 0.001 0.000 0.324 24 F C 0.574 176.288 175.800 -0.145 0.000 1.077 24 F CA -0.829 57.036 58.000 -0.226 0.000 0.944 24 F CB 2.574 41.384 39.000 -0.317 0.000 1.175 24 F HN 0.451 nan 8.300 nan 0.000 0.468 25 S N 1.112 116.859 115.700 0.078 0.000 2.548 25 S HA 0.937 5.407 4.470 0.001 0.000 0.286 25 S C -1.322 173.229 174.600 -0.080 0.000 1.098 25 S CA -0.357 57.839 58.200 -0.007 0.000 0.930 25 S CB 1.410 64.596 63.200 -0.023 0.000 1.070 25 S HN 0.972 nan 8.310 nan 0.000 0.480 26 A N 2.089 124.834 122.820 -0.125 0.000 2.574 26 A HA 0.873 5.193 4.320 0.001 0.000 0.297 26 A C -0.526 176.953 177.584 -0.176 0.000 1.062 26 A CA -0.608 51.258 52.037 -0.285 0.000 0.686 26 A CB 1.510 20.245 19.000 -0.441 0.000 1.285 26 A HN 1.062 nan 8.150 nan 0.000 0.403 27 T N -1.264 113.178 114.554 -0.185 0.000 2.896 27 T HA 0.880 5.231 4.350 0.001 0.000 0.297 27 T C -0.217 174.519 174.700 0.060 0.000 1.108 27 T CA -0.058 62.020 62.100 -0.037 0.000 1.004 27 T CB 1.560 70.412 68.868 -0.026 0.000 1.159 27 T HN 1.674 nan 8.240 nan 0.000 0.499 28 T N -1.557 113.055 114.554 0.098 0.000 2.916 28 T HA 0.872 5.222 4.350 0.001 0.000 0.292 28 T C 0.470 175.233 174.700 0.104 0.000 1.064 28 T CA -0.329 61.862 62.100 0.151 0.000 1.011 28 T CB 1.679 70.667 68.868 0.200 0.000 1.152 28 T HN 1.076 nan 8.240 nan 0.000 0.510 29 G N -0.300 108.573 108.800 0.120 0.000 3.356 29 G HA2 0.596 4.556 3.960 0.001 0.000 0.178 29 G HA3 0.596 4.556 3.960 0.001 0.000 0.178 29 G C 1.143 176.118 174.900 0.126 0.000 1.175 29 G CA -0.117 45.037 45.100 0.091 0.000 0.840 29 G HN 0.986 nan 8.290 nan 0.000 0.658 30 A N -0.541 122.341 122.820 0.103 0.000 1.929 30 A HA 0.276 4.597 4.320 0.001 0.000 0.216 30 A C 1.122 178.817 177.584 0.185 0.000 1.176 30 A CA 1.151 53.262 52.037 0.122 0.000 0.628 30 A CB -0.329 18.712 19.000 0.069 0.000 0.816 30 A HN 0.517 nan 8.150 nan 0.000 0.444 31 E N -1.388 118.868 120.200 0.094 0.000 2.283 31 E HA 0.560 4.911 4.350 0.001 0.000 0.267 31 E C -0.709 175.926 176.600 0.059 0.000 1.045 31 E CA -0.385 55.991 56.400 -0.040 0.000 0.884 31 E CB 1.076 30.717 29.700 -0.098 0.000 1.106 31 E HN 0.486 nan 8.360 nan 0.000 0.408 32 F N -0.663 119.284 119.950 -0.005 0.000 2.685 32 F HA 0.894 5.421 4.527 0.000 0.000 0.315 32 F C -1.120 174.650 175.800 -0.051 0.000 1.126 32 F CA -1.214 56.783 58.000 -0.006 0.000 0.950 32 F CB 1.039 40.036 39.000 -0.005 0.000 1.360 32 F HN 0.477 nan 8.300 nan 0.000 0.469 33 A N 0.581 123.460 122.820 0.098 0.000 2.610 33 A HA 0.886 5.207 4.320 0.001 0.000 0.291 33 A C -1.551 175.927 177.584 -0.176 0.000 1.086 33 A CA -0.579 51.390 52.037 -0.112 0.000 0.677 33 A CB 0.907 19.715 19.000 -0.320 0.000 1.278 33 A HN 1.853 nan 8.150 nan 0.000 0.414 34 A N 0.955 123.672 122.820 -0.172 0.000 2.327 34 A HA 0.675 4.995 4.320 0.001 0.000 0.283 34 A C -0.501 176.917 177.584 -0.278 0.000 1.127 34 A CA -0.261 51.700 52.037 -0.126 0.000 0.810 34 A CB 0.158 19.124 19.000 -0.057 0.000 1.066 34 A HN 0.759 nan 8.150 nan 0.000 0.492 35 H N 1.756 120.811 119.070 -0.025 0.000 2.727 35 H HA 0.404 4.960 4.556 0.001 0.000 0.330 35 H C -0.952 174.323 175.328 -0.089 0.000 0.986 35 H CA -0.221 55.791 56.048 -0.060 0.000 1.251 35 H CB 1.325 31.051 29.762 -0.060 0.000 1.493 35 H HN 0.809 nan 8.280 nan 0.000 0.515 36 E N 1.883 122.072 120.200 -0.018 0.000 2.317 36 E HA 0.490 4.841 4.350 0.001 0.000 0.270 36 E C -0.881 175.626 176.600 -0.154 0.000 0.885 36 E CA -1.025 55.330 56.400 -0.075 0.000 0.760 36 E CB 3.310 32.979 29.700 -0.052 0.000 1.227 36 E HN 0.119 nan 8.360 nan 0.000 0.434 37 V N 2.896 122.681 119.914 -0.214 0.000 2.495 37 V HA 0.157 4.278 4.120 0.001 0.000 0.298 37 V C -0.003 176.015 176.094 -0.127 0.000 1.031 37 V CA -0.443 61.684 62.300 -0.289 0.000 0.871 37 V CB 1.510 32.968 31.823 -0.608 0.000 0.988 37 V HN 0.627 nan 8.190 nan 0.000 0.432 38 L N 3.323 124.503 121.223 -0.073 0.000 2.515 38 L HA 0.326 4.667 4.340 0.001 0.000 0.223 38 L C 0.829 177.731 176.870 0.053 0.000 1.079 38 L CA 0.755 55.593 54.840 -0.004 0.000 0.857 38 L CB 0.293 42.351 42.059 -0.002 0.000 1.050 38 L HN 0.860 nan 8.230 nan 0.000 0.476 39 S N -2.961 112.794 115.700 0.091 0.000 2.567 39 S HA 0.580 5.050 4.470 0.001 0.000 0.270 39 S C -2.051 172.754 174.600 0.342 0.000 1.152 39 S CA -0.774 57.540 58.200 0.190 0.000 0.835 39 S CB 1.861 65.158 63.200 0.161 0.000 1.115 39 S HN 0.061 nan 8.310 nan 0.000 0.459 40 W N 1.804 123.215 121.300 0.186 0.000 3.439 40 W HA 0.656 5.316 4.660 0.001 0.000 0.323 40 W C -2.656 174.027 176.519 0.273 0.000 1.174 40 W CA -1.397 56.103 57.345 0.259 0.000 1.224 40 W CB 1.201 30.842 29.460 0.302 0.000 1.348 40 W HN 0.878 nan 8.180 nan 0.000 0.498 41 Y N 7.292 127.818 120.300 0.376 0.000 2.409 41 Y HA 0.748 5.299 4.550 0.001 0.000 0.343 41 Y C -2.042 173.935 175.900 0.130 0.000 0.973 41 Y CA -1.697 56.488 58.100 0.142 0.000 1.064 41 Y CB 1.492 40.042 38.460 0.149 0.000 1.207 41 Y HN 0.263 nan 8.280 nan 0.000 0.452 42 F N 6.180 125.490 119.950 -1.067 0.000 2.601 42 F HA 0.520 5.048 4.527 0.001 0.000 0.309 42 F C -1.835 173.542 175.800 -0.705 0.000 1.089 42 F CA -0.466 57.095 58.000 -0.732 0.000 0.940 42 F CB 1.513 40.165 39.000 -0.580 0.000 1.273 42 F HN 0.708 nan 8.300 nan 0.000 0.450 43 H N 3.046 121.342 119.070 -1.289 0.000 3.029 43 H HA 0.597 5.153 4.556 0.001 0.000 0.358 43 H C -1.949 172.828 175.328 -0.917 0.000 1.129 43 H CA -0.244 55.318 56.048 -0.809 0.000 1.230 43 H CB 2.123 31.656 29.762 -0.382 0.000 1.827 43 H HN 0.777 nan 8.280 nan 0.000 0.530 44 S N 4.127 119.113 115.700 -1.191 0.000 2.595 44 S HA 0.500 4.971 4.470 0.001 0.000 0.281 44 S C -0.999 173.228 174.600 -0.621 0.000 1.117 44 S CA -0.962 56.800 58.200 -0.731 0.000 0.873 44 S CB 3.249 66.223 63.200 -0.376 0.000 1.108 44 S HN 0.626 nan 8.310 nan 0.000 0.477 45 E N 0.830 120.841 120.200 -0.314 0.000 2.281 45 E HA 0.376 4.726 4.350 0.001 0.000 0.266 45 E C -2.151 174.378 176.600 -0.119 0.000 0.893 45 E CA -0.517 55.778 56.400 -0.175 0.000 0.798 45 E CB 1.832 31.500 29.700 -0.055 0.000 1.245 45 E HN 0.674 nan 8.360 nan 0.000 0.410 46 L N 3.690 124.843 121.223 -0.116 0.000 2.276 46 L HA 0.574 4.915 4.340 0.001 0.000 0.286 46 L C 0.050 176.877 176.870 -0.073 0.000 1.024 46 L CA -0.157 54.620 54.840 -0.105 0.000 0.826 46 L CB 0.921 42.890 42.059 -0.150 0.000 1.211 46 L HN 0.591 nan 8.230 nan 0.000 0.422 47 A N 0.000 122.788 122.820 -0.054 0.000 2.254 47 A HA 0.000 4.320 4.320 0.001 0.000 0.244 47 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 47 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 47 A HN 0.000 nan 8.150 nan 0.000 0.486