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 1yu6_1_C DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.153 176.094 0.098 0.000 1.182 6 V CA 0.000 62.376 62.300 0.127 0.000 1.235 6 V CB 0.000 31.840 31.823 0.028 0.000 1.184 7 D N 2.638 123.099 120.400 0.103 0.000 2.427 7 D HA 0.439 5.079 4.640 -0.000 0.000 0.226 7 D C 0.291 176.663 176.300 0.119 0.000 1.076 7 D CA -0.129 53.932 54.000 0.100 0.000 0.849 7 D CB 1.377 42.239 40.800 0.103 0.000 1.052 7 D HN 0.599 nan 8.370 nan 0.000 0.515 8 c N 2.697 121.343 118.600 0.078 0.000 2.688 8 c HA 0.185 4.755 4.570 -0.000 0.000 0.297 8 c C 2.189 176.402 174.090 0.205 0.000 1.308 8 c CA -0.306 56.056 56.329 0.056 0.000 1.726 8 c CB -1.349 41.087 42.510 -0.124 0.000 1.982 8 c HN 0.608 nan 8.230 nan 0.000 0.604 9 S N 1.414 117.218 115.700 0.173 0.000 2.382 9 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 9 S C 1.662 176.330 174.600 0.113 0.000 1.027 9 S CA 1.329 59.598 58.200 0.116 0.000 0.991 9 S CB -0.142 63.104 63.200 0.076 0.000 0.823 9 S HN 0.724 nan 8.310 nan 0.000 0.469 10 E N -0.442 119.835 120.200 0.128 0.000 2.502 10 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 10 E C -0.561 175.973 176.600 -0.111 0.000 1.062 10 E CA 0.079 56.467 56.400 -0.019 0.000 0.867 10 E CB 0.102 29.743 29.700 -0.097 0.000 0.888 10 E HN 0.513 nan 8.360 nan 0.000 0.510 11 Y N 1.804 122.097 120.300 -0.012 0.000 2.301 11 Y HA 0.150 4.700 4.550 -0.000 0.000 0.328 11 Y C -1.663 174.221 175.900 -0.027 0.000 1.242 11 Y CA -2.625 55.462 58.100 -0.021 0.000 1.323 11 Y CB 0.037 38.475 38.460 -0.036 0.000 1.266 11 Y HN -0.039 nan 8.280 nan 0.000 0.527 12 P HA 0.190 nan 4.420 nan 0.000 0.276 12 P C -1.450 175.821 177.300 -0.048 0.000 1.230 12 P CA -0.500 62.662 63.100 0.103 0.000 0.776 12 P CB 0.765 32.499 31.700 0.058 0.000 0.888 13 K N 4.212 124.554 120.400 -0.098 0.000 2.646 13 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 13 K C -1.770 174.830 176.600 0.001 0.000 1.020 13 K CA -1.457 54.722 56.287 -0.179 0.000 1.040 13 K CB 1.880 34.090 32.500 -0.483 0.000 1.253 13 K HN 0.298 nan 8.250 nan 0.000 0.532 14 P HA -0.122 nan 4.420 nan 0.000 0.223 14 P C 0.009 177.347 177.300 0.063 0.000 1.151 14 P CA 0.544 63.681 63.100 0.061 0.000 0.787 14 P CB 0.305 32.027 31.700 0.037 0.000 0.788 15 A N -0.149 122.696 122.820 0.043 0.000 2.289 15 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 15 A C -0.058 177.564 177.584 0.064 0.000 1.208 15 A CA -0.239 51.826 52.037 0.046 0.000 0.845 15 A CB -0.031 18.985 19.000 0.027 0.000 1.125 15 A HN 0.203 nan 8.150 nan 0.000 0.517 16 c N 1.374 120.022 118.600 0.080 0.000 2.634 16 c HA 0.743 5.313 4.570 -0.000 0.000 0.313 16 c C 1.019 175.157 174.090 0.080 0.000 1.198 16 c CA -0.213 56.175 56.329 0.099 0.000 1.605 16 c CB 1.482 44.069 42.510 0.128 0.000 2.196 16 c HN 1.026 nan 8.230 nan 0.000 0.486 17 T N 0.013 114.614 114.554 0.078 0.000 2.855 17 T HA 0.207 4.557 4.350 -0.000 0.000 0.322 17 T C 0.041 174.790 174.700 0.082 0.000 1.088 17 T CA 0.077 62.219 62.100 0.070 0.000 1.104 17 T CB 0.194 69.102 68.868 0.067 0.000 0.996 17 T HN 0.576 nan 8.240 nan 0.000 0.549 18 L N 0.868 122.136 121.223 0.075 0.000 3.094 18 L HA 0.327 4.667 4.340 -0.000 0.000 0.254 18 L C 1.081 178.011 176.870 0.099 0.000 1.298 18 L CA -0.294 54.598 54.840 0.087 0.000 1.050 18 L CB -0.062 42.038 42.059 0.068 0.000 1.420 18 L HN 0.814 nan 8.230 nan 0.000 0.548 19 E N 0.588 120.847 120.200 0.099 0.000 2.360 19 E HA -0.064 4.286 4.350 -0.000 0.000 0.269 19 E C -1.132 175.566 176.600 0.163 0.000 1.022 19 E CA -0.376 56.091 56.400 0.112 0.000 0.887 19 E CB 0.756 30.504 29.700 0.080 0.000 0.990 19 E HN 0.118 nan 8.360 nan 0.000 0.426 20 Y N 4.910 125.231 120.300 0.035 0.000 2.477 20 Y HA 0.259 4.809 4.550 -0.000 0.000 0.349 20 Y C -0.635 175.287 175.900 0.037 0.000 0.977 20 Y CA -0.407 57.714 58.100 0.036 0.000 1.214 20 Y CB 0.411 38.885 38.460 0.024 0.000 1.124 20 Y HN 0.428 nan 8.280 nan 0.000 0.521 21 R N 7.705 128.038 120.500 -0.279 0.000 2.639 21 R HA 0.255 4.595 4.340 -0.000 0.000 0.273 21 R C -2.842 173.276 176.300 -0.303 0.000 1.732 21 R CA -1.799 54.143 56.100 -0.264 0.000 1.586 21 R CB 0.892 31.149 30.300 -0.073 0.000 1.263 21 R HN 0.471 nan 8.270 nan 0.000 0.615 22 P HA 0.104 nan 4.420 nan 0.000 0.271 22 P C -0.754 176.440 177.300 -0.176 0.000 1.218 22 P CA -0.265 62.603 63.100 -0.386 0.000 0.780 22 P CB 1.045 32.455 31.700 -0.485 0.000 0.901 23 L N 2.232 123.373 121.223 -0.138 0.000 2.354 23 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 23 L C -0.028 176.790 176.870 -0.086 0.000 1.005 23 L CA -0.594 54.084 54.840 -0.269 0.000 0.819 23 L CB 1.729 43.444 42.059 -0.574 0.000 1.311 23 L HN 0.467 nan 8.230 nan 0.000 0.423 24 c N 1.820 120.373 118.600 -0.077 0.000 2.281 24 c HA 0.854 5.424 4.570 -0.000 0.000 0.325 24 c C 0.823 174.998 174.090 0.141 0.000 1.282 24 c CA -0.448 55.960 56.329 0.132 0.000 1.640 24 c CB -0.389 42.299 42.510 0.298 0.000 2.288 24 c HN 0.927 nan 8.230 nan 0.000 0.507 25 G N 3.630 112.609 108.800 0.298 0.000 2.562 25 G HA2 0.378 4.338 3.960 -0.000 0.000 0.275 25 G HA3 0.378 4.338 3.960 -0.000 0.000 0.275 25 G C 0.931 175.940 174.900 0.182 0.000 1.196 25 G CA 0.324 45.619 45.100 0.326 0.000 0.908 25 G HN 1.215 nan 8.290 nan 0.000 0.524 26 S N -0.553 115.233 115.700 0.143 0.000 2.453 26 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 26 S C 1.488 176.130 174.600 0.070 0.000 1.005 26 S CA 1.391 59.632 58.200 0.069 0.000 0.949 26 S CB -0.114 63.114 63.200 0.048 0.000 0.774 26 S HN 0.674 nan 8.310 nan 0.000 0.510 27 D N 0.981 121.449 120.400 0.112 0.000 2.371 27 D HA -0.020 4.619 4.640 -0.000 0.000 0.234 27 D C 0.519 176.871 176.300 0.087 0.000 1.049 27 D CA 0.269 54.329 54.000 0.100 0.000 0.907 27 D CB -1.180 39.696 40.800 0.128 0.000 0.891 27 D HN 0.344 nan 8.370 nan 0.000 0.531 28 N N -0.226 118.528 118.700 0.089 0.000 2.714 28 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 28 N C -1.195 174.348 175.510 0.055 0.000 1.117 28 N CA 0.713 53.804 53.050 0.069 0.000 0.719 28 N CB -0.945 37.566 38.487 0.040 0.000 1.081 28 N HN 0.437 nan 8.380 nan 0.000 0.557 29 K N -0.067 120.374 120.400 0.069 0.000 2.182 29 K HA 0.357 4.676 4.320 -0.000 0.000 0.262 29 K C -0.393 176.152 176.600 -0.093 0.000 0.957 29 K CA -0.594 55.650 56.287 -0.070 0.000 0.842 29 K CB 1.259 33.636 32.500 -0.204 0.000 1.099 29 K HN -0.005 nan 8.250 nan 0.000 0.438 30 T N 2.940 117.418 114.554 -0.128 0.000 2.737 30 T HA 0.184 4.533 4.350 -0.000 0.000 0.296 30 T C -0.545 174.037 174.700 -0.196 0.000 0.922 30 T CA -0.105 61.964 62.100 -0.051 0.000 1.079 30 T CB -0.156 68.733 68.868 0.035 0.000 0.892 30 T HN 0.221 nan 8.240 nan 0.000 0.514 31 Y N 1.178 121.532 120.300 0.090 0.000 2.308 31 Y HA 0.431 4.981 4.550 -0.001 0.000 0.329 31 Y C 1.620 177.575 175.900 0.092 0.000 1.111 31 Y CA -0.539 57.628 58.100 0.111 0.000 1.179 31 Y CB 1.052 39.619 38.460 0.177 0.000 1.201 31 Y HN 0.775 nan 8.280 nan 0.000 0.483 32 G N 2.253 111.201 108.800 0.246 0.000 2.422 32 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 32 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 32 G C 0.115 175.085 174.900 0.117 0.000 1.146 32 G CA 1.165 46.417 45.100 0.253 0.000 0.769 32 G HN 0.737 nan 8.290 nan 0.000 0.547 33 N N -2.982 115.797 118.700 0.132 0.000 3.039 33 N HA 0.236 4.976 4.740 -0.000 0.000 0.257 33 N C 0.370 175.942 175.510 0.104 0.000 1.497 33 N CA -0.783 52.315 53.050 0.080 0.000 0.861 33 N CB 0.678 39.215 38.487 0.084 0.000 1.479 33 N HN -0.114 nan 8.380 nan 0.000 0.547 34 K N -0.639 119.811 120.400 0.083 0.000 2.074 34 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 34 K C 1.628 178.260 176.600 0.053 0.000 1.048 34 K CA 1.960 58.293 56.287 0.077 0.000 0.926 34 K CB -0.497 32.063 32.500 0.101 0.000 0.713 34 K HN 0.587 nan 8.250 nan 0.000 0.444 35 c N 1.439 120.102 118.600 0.104 0.000 2.446 35 c HA -0.092 4.477 4.570 -0.000 0.000 0.277 35 c C 2.058 176.198 174.090 0.082 0.000 1.275 35 c CA 1.047 57.465 56.329 0.149 0.000 1.727 35 c CB -1.176 41.490 42.510 0.259 0.000 2.010 35 c HN 0.482 nan 8.230 nan 0.000 0.486 36 N N -0.512 118.265 118.700 0.128 0.000 2.120 36 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 36 N C 1.618 177.172 175.510 0.074 0.000 1.024 36 N CA 1.727 54.871 53.050 0.156 0.000 0.852 36 N CB -0.401 38.236 38.487 0.250 0.000 1.003 36 N HN 0.636 nan 8.380 nan 0.000 0.424 37 F N 1.609 121.472 119.950 -0.145 0.000 2.102 37 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 37 F C 2.115 177.634 175.800 -0.468 0.000 1.105 37 F CA 1.095 58.821 58.000 -0.457 0.000 1.239 37 F CB -0.520 38.262 39.000 -0.363 0.000 0.991 37 F HN 0.049 nan 8.300 nan 0.000 0.474 38 c N 0.948 119.239 118.600 -0.516 0.000 2.440 38 c HA -0.134 4.436 4.570 -0.000 0.000 0.278 38 c C 2.605 176.349 174.090 -0.577 0.000 1.295 38 c CA 1.053 56.912 56.329 -0.783 0.000 1.738 38 c CB -1.491 40.211 42.510 -1.347 0.000 1.987 38 c HN 0.538 nan 8.230 nan 0.000 0.492 39 N N 1.332 119.834 118.700 -0.329 0.000 2.166 39 N HA -0.082 4.657 4.740 -0.000 0.000 0.186 39 N C 1.859 177.276 175.510 -0.156 0.000 1.019 39 N CA 1.634 54.639 53.050 -0.075 0.000 0.856 39 N CB -0.397 38.130 38.487 0.067 0.000 0.993 39 N HN 0.548 nan 8.380 nan 0.000 0.426 40 A N 0.617 123.274 122.820 -0.272 0.000 1.969 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 40 A C 2.498 179.853 177.584 -0.382 0.000 1.169 40 A CA 0.852 52.719 52.037 -0.283 0.000 0.635 40 A CB -0.482 18.292 19.000 -0.377 0.000 0.810 40 A HN 0.090 nan 8.150 nan 0.000 0.445 41 V N 0.311 119.880 119.914 -0.575 0.000 2.307 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 41 V C 2.768 178.702 176.094 -0.266 0.000 1.045 41 V CA 2.060 64.058 62.300 -0.504 0.000 1.024 41 V CB -0.850 30.590 31.823 -0.638 0.000 0.651 41 V HN 0.593 nan 8.190 nan 0.000 0.449 42 V N -1.736 118.057 119.914 -0.202 0.000 2.515 42 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 42 V C 2.165 178.216 176.094 -0.073 0.000 1.058 42 V CA 1.751 63.992 62.300 -0.097 0.000 1.064 42 V CB -0.806 30.999 31.823 -0.030 0.000 0.675 42 V HN 0.508 nan 8.190 nan 0.000 0.461 43 E N 0.582 120.735 120.200 -0.078 0.000 2.418 43 E HA -0.063 4.286 4.350 -0.000 0.000 0.197 43 E C 2.267 178.836 176.600 -0.051 0.000 1.026 43 E CA 1.172 57.543 56.400 -0.049 0.000 0.862 43 E CB 0.048 29.729 29.700 -0.032 0.000 0.799 43 E HN 0.684 nan 8.360 nan 0.000 0.518 44 S N 0.636 116.288 115.700 -0.080 0.000 2.446 44 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 44 S C 0.876 175.446 174.600 -0.050 0.000 1.016 44 S CA -0.069 58.088 58.200 -0.072 0.000 0.943 44 S CB 0.049 63.180 63.200 -0.115 0.000 0.786 44 S HN 0.221 nan 8.310 nan 0.000 0.508 45 N N -0.033 118.639 118.700 -0.047 0.000 2.699 45 N HA 0.321 5.060 4.740 -0.000 0.000 0.232 45 N C 0.475 175.951 175.510 -0.057 0.000 1.027 45 N CA 0.673 53.691 53.050 -0.053 0.000 0.920 45 N CB 0.570 39.036 38.487 -0.034 0.000 1.148 45 N HN 0.384 nan 8.380 nan 0.000 0.509 46 G N 2.324 111.073 108.800 -0.085 0.000 2.199 46 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.254 46 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.254 46 G C 0.925 175.781 174.900 -0.073 0.000 0.982 46 G CA 0.677 45.728 45.100 -0.083 0.000 0.632 46 G HN 0.548 nan 8.290 nan 0.000 0.529 47 T N 0.005 114.519 114.554 -0.067 0.000 2.821 47 T HA 0.093 4.442 4.350 -0.000 0.000 0.267 47 T C 1.145 175.813 174.700 -0.053 0.000 1.046 47 T CA 1.243 63.315 62.100 -0.047 0.000 1.139 47 T CB 0.016 68.864 68.868 -0.033 0.000 0.871 47 T HN 0.501 nan 8.240 nan 0.000 0.454 48 L N 3.346 124.511 121.223 -0.097 0.000 2.360 48 L HA 0.361 4.701 4.340 -0.000 0.000 0.276 48 L C 0.437 177.245 176.870 -0.103 0.000 1.121 48 L CA 0.225 54.999 54.840 -0.109 0.000 0.845 48 L CB 0.315 42.233 42.059 -0.235 0.000 1.143 48 L HN 0.193 nan 8.230 nan 0.000 0.452 49 T N 2.416 116.987 114.554 0.027 0.000 2.888 49 T HA 0.564 4.913 4.350 -0.000 0.000 0.288 49 T C -0.606 174.250 174.700 0.260 0.000 1.063 49 T CA -0.995 61.179 62.100 0.124 0.000 1.010 49 T CB 1.050 69.949 68.868 0.052 0.000 1.214 49 T HN 0.565 nan 8.240 nan 0.000 0.533 50 L N 1.860 123.195 121.223 0.186 0.000 2.265 50 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 50 L C 1.433 178.256 176.870 -0.079 0.000 1.058 50 L CA 0.363 55.146 54.840 -0.096 0.000 0.809 50 L CB 1.118 42.967 42.059 -0.350 0.000 1.179 50 L HN 0.925 nan 8.230 nan 0.000 0.429 51 S N 3.280 118.937 115.700 -0.070 0.000 2.348 51 S HA 0.066 4.536 4.470 -0.000 0.000 0.219 51 S C 0.077 174.622 174.600 -0.091 0.000 1.033 51 S CA 1.140 59.269 58.200 -0.119 0.000 0.974 51 S CB -0.202 62.883 63.200 -0.192 0.000 0.868 51 S HN 0.909 nan 8.310 nan 0.000 0.459 52 H N -2.585 116.389 119.070 -0.159 0.000 2.969 52 H HA 0.372 4.928 4.556 0.000 0.000 0.304 52 H C -1.416 173.777 175.328 -0.224 0.000 1.400 52 H CA -1.784 54.183 56.048 -0.135 0.000 1.182 52 H CB -0.848 28.899 29.762 -0.025 0.000 1.865 52 H HN 0.113 nan 8.280 nan 0.000 0.512 53 F N 1.287 121.182 119.950 -0.091 0.000 2.506 53 F HA 0.464 4.991 4.527 0.000 0.000 0.351 53 F C 1.701 177.309 175.800 -0.319 0.000 1.136 53 F CA 2.362 60.243 58.000 -0.198 0.000 1.298 53 F CB 0.607 39.518 39.000 -0.150 0.000 1.145 53 F HN 1.130 nan 8.300 nan 0.000 0.593 54 G N 2.297 111.034 108.800 -0.105 0.000 2.661 54 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 54 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 54 G C -0.872 173.893 174.900 -0.224 0.000 1.298 54 G CA -1.212 43.776 45.100 -0.188 0.000 0.855 54 G HN 0.642 nan 8.290 nan 0.000 0.560 55 K N -0.587 119.737 120.400 -0.127 0.000 2.469 55 K HA 0.261 4.581 4.320 -0.000 0.000 0.274 55 K C 1.217 177.790 176.600 -0.045 0.000 0.983 55 K CA 0.238 56.504 56.287 -0.035 0.000 0.974 55 K CB 0.070 32.591 32.500 0.035 0.000 0.913 55 K HN 0.631 nan 8.250 nan 0.000 0.493 56 c N 0.000 118.634 118.600 0.057 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.416 56.329 0.145 0.000 1.963 56 c CB 0.000 42.583 42.510 0.121 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568