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 3lyv_1_F DATA FIRST_RESID 2 DATA SEQUENCE QVVRTKNVTL KPXDVEEARL QXELLGHDFF IYTXXXXXXT NILYRRXDGN DATA SEQUENCE LGLIEA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 0.001 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 3 V N 3.145 123.060 119.914 0.002 0.000 2.711 3 V HA 0.774 4.893 4.120 -0.002 0.000 0.304 3 V C -1.199 174.896 176.094 0.002 0.000 1.097 3 V CA -0.283 62.018 62.300 0.001 0.000 0.906 3 V CB 1.836 33.660 31.823 0.000 0.000 1.015 3 V HN 0.602 nan 8.190 nan 0.000 0.427 4 V N 4.302 124.217 119.914 0.000 0.000 2.850 4 V HA 0.789 4.908 4.120 -0.002 0.000 0.315 4 V C -0.298 175.796 176.094 -0.000 0.000 1.064 4 V CA -0.901 61.400 62.300 0.001 0.000 0.979 4 V CB 1.863 33.687 31.823 0.000 0.000 1.039 4 V HN 0.994 nan 8.190 nan 0.000 0.452 5 R N 2.162 122.663 120.500 0.001 0.000 2.320 5 R HA 0.376 4.715 4.340 -0.002 0.000 0.319 5 R C -0.230 176.068 176.300 -0.002 0.000 0.969 5 R CA -0.189 55.910 56.100 -0.000 0.000 0.857 5 R CB 1.073 31.374 30.300 0.001 0.000 1.160 5 R HN 1.022 nan 8.270 nan 0.000 0.491 6 T N 3.501 118.052 114.554 -0.005 0.000 2.923 6 T HA -0.121 4.228 4.350 -0.002 0.000 0.320 6 T C 0.225 174.921 174.700 -0.008 0.000 1.074 6 T CA 0.879 62.975 62.100 -0.008 0.000 1.131 6 T CB 0.232 69.094 68.868 -0.010 0.000 1.058 6 T HN 0.406 nan 8.240 nan 0.000 0.535 7 K N 3.082 123.476 120.400 -0.011 0.000 2.604 7 K HA 0.205 4.524 4.320 -0.002 0.000 0.247 7 K C -0.736 175.854 176.600 -0.018 0.000 0.956 7 K CA -0.730 55.549 56.287 -0.013 0.000 0.896 7 K CB 0.430 32.922 32.500 -0.014 0.000 1.131 7 K HN 0.432 nan 8.250 nan 0.000 0.440 8 N N 2.633 121.324 118.700 -0.016 0.000 2.497 8 N HA 0.121 4.860 4.740 -0.002 0.000 0.271 8 N C -1.115 174.382 175.510 -0.022 0.000 1.142 8 N CA -0.171 52.868 53.050 -0.017 0.000 0.965 8 N CB 1.816 40.295 38.487 -0.012 0.000 1.077 8 N HN 0.310 nan 8.380 nan 0.000 0.462 9 V N 2.136 122.033 119.914 -0.028 0.000 2.686 9 V HA 0.339 4.458 4.120 -0.002 0.000 0.306 9 V C -0.619 175.457 176.094 -0.029 0.000 1.065 9 V CA -0.550 61.729 62.300 -0.035 0.000 0.894 9 V CB 1.954 33.739 31.823 -0.064 0.000 1.004 9 V HN 0.670 nan 8.190 nan 0.000 0.424 10 T N 8.164 122.708 114.554 -0.016 0.000 2.727 10 T HA 0.457 4.806 4.350 -0.002 0.000 0.298 10 T C 0.036 174.738 174.700 0.002 0.000 0.942 10 T CA -0.219 61.878 62.100 -0.005 0.000 0.997 10 T CB 0.305 69.176 68.868 0.004 0.000 0.917 10 T HN 0.557 nan 8.240 nan 0.000 0.487 11 L N 3.906 125.131 121.223 0.003 0.000 2.534 11 L HA 0.194 4.533 4.340 -0.002 0.000 0.271 11 L C 1.057 177.967 176.870 0.067 0.000 1.178 11 L CA -0.061 54.795 54.840 0.027 0.000 0.907 11 L CB 0.016 42.086 42.059 0.019 0.000 1.164 11 L HN 0.483 nan 8.230 nan 0.000 0.482 12 K N 4.749 125.212 120.400 0.105 0.000 2.120 12 K HA 0.343 4.662 4.320 -0.002 0.000 0.245 12 K C -2.030 174.655 176.600 0.141 0.000 1.024 12 K CA -1.205 55.151 56.287 0.114 0.000 0.906 12 K CB 0.453 33.031 32.500 0.129 0.000 1.051 12 K HN 0.407 nan 8.250 nan 0.000 0.491 16 V N -1.432 118.363 119.914 -0.199 0.000 6.331 16 V HA 0.095 4.214 4.120 -0.002 0.000 0.086 16 V C 0.922 176.905 176.094 -0.185 0.000 1.014 16 V CA 1.450 63.644 62.300 -0.176 0.000 0.611 16 V CB 0.189 31.998 31.823 -0.023 0.000 0.828 16 V HN 0.279 nan 8.190 nan 0.000 0.727 17 E N 0.997 121.125 120.200 -0.120 0.000 2.045 17 E HA -0.308 4.041 4.350 -0.002 0.000 0.212 17 E C 1.839 178.344 176.600 -0.159 0.000 1.039 17 E CA 2.528 58.861 56.400 -0.112 0.000 0.860 17 E CB -0.532 29.120 29.700 -0.080 0.000 0.776 17 E HN 0.816 nan 8.360 nan 0.000 0.467 18 E N 0.745 120.846 120.200 -0.166 0.000 2.108 18 E HA -0.251 4.098 4.350 -0.002 0.000 0.203 18 E C 1.822 178.244 176.600 -0.297 0.000 1.022 18 E CA 2.333 58.617 56.400 -0.193 0.000 0.823 18 E CB -0.697 28.905 29.700 -0.163 0.000 0.744 18 E HN 0.233 nan 8.360 nan 0.000 0.456 19 A N 0.748 123.340 122.820 -0.380 0.000 1.986 19 A HA -0.241 4.078 4.320 -0.002 0.000 0.220 19 A C 2.348 179.656 177.584 -0.460 0.000 1.171 19 A CA 1.846 53.563 52.037 -0.533 0.000 0.640 19 A CB -0.756 17.908 19.000 -0.560 0.000 0.811 19 A HN 0.342 nan 8.150 nan 0.000 0.451 20 R N -0.767 119.571 120.500 -0.270 0.000 2.075 20 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 20 R C 2.081 178.261 176.300 -0.201 0.000 1.126 20 R CA 1.629 57.622 56.100 -0.178 0.000 0.963 20 R CB -0.391 29.840 30.300 -0.114 0.000 0.858 20 R HN 0.487 nan 8.270 nan 0.000 0.435 21 L N 1.419 122.511 121.223 -0.219 0.000 2.005 21 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 21 L C 0.995 177.715 176.870 -0.249 0.000 1.072 21 L CA 1.633 56.360 54.840 -0.188 0.000 0.744 21 L CB -0.650 41.313 42.059 -0.160 0.000 0.895 21 L HN 0.145 nan 8.230 nan 0.000 0.433 25 L N 1.838 123.029 121.223 -0.053 0.000 2.013 25 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 25 L C 2.521 179.390 176.870 -0.000 0.000 1.073 25 L CA 1.642 56.464 54.840 -0.030 0.000 0.753 25 L CB -0.457 41.578 42.059 -0.039 0.000 0.890 25 L HN 0.133 nan 8.230 nan 0.000 0.432 26 L N -0.628 120.609 121.223 0.024 0.000 2.341 26 L HA 0.108 4.447 4.340 -0.002 0.000 0.214 26 L C 1.296 178.197 176.870 0.052 0.000 1.115 26 L CA 0.395 55.274 54.840 0.066 0.000 0.820 26 L CB -0.901 41.235 42.059 0.128 0.000 0.944 26 L HN 0.459 nan 8.230 nan 0.000 0.452 27 G N 0.489 109.307 108.800 0.031 0.000 2.372 27 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.290 27 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.290 27 G C 0.495 175.385 174.900 -0.017 0.000 0.965 27 G CA 0.473 45.577 45.100 0.006 0.000 1.263 27 G HN 0.502 nan 8.290 nan 0.000 0.498 28 H N -0.053 119.012 119.070 -0.008 0.000 2.986 28 H HA 0.154 4.709 4.556 -0.002 0.000 0.267 28 H C 1.264 176.622 175.328 0.049 0.000 1.072 28 H CA 0.671 56.703 56.048 -0.028 0.000 1.202 28 H CB 0.717 30.375 29.762 -0.173 0.000 1.535 28 H HN 0.638 nan 8.280 nan 0.000 0.522 29 D N -0.629 119.881 120.400 0.183 0.000 3.068 29 D HA -0.212 4.427 4.640 -0.002 0.000 0.218 29 D C -0.575 175.979 176.300 0.422 0.000 1.145 29 D CA 1.236 55.385 54.000 0.247 0.000 0.896 29 D CB -1.694 39.238 40.800 0.220 0.000 1.105 29 D HN 0.412 nan 8.370 nan 0.000 0.423 30 F N -2.064 118.049 119.950 0.272 0.000 2.769 30 F HA 0.683 5.209 4.527 -0.002 0.000 0.313 30 F C -2.364 173.644 175.800 0.347 0.000 1.146 30 F CA -1.676 56.498 58.000 0.291 0.000 0.934 30 F CB 1.015 40.134 39.000 0.199 0.000 1.283 30 F HN -0.171 nan 8.300 nan 0.000 0.443 31 F N 3.505 123.668 119.950 0.355 0.000 2.623 31 F HA 0.711 5.237 4.527 -0.001 0.000 0.323 31 F C -1.759 174.256 175.800 0.357 0.000 1.158 31 F CA -0.861 57.235 58.000 0.160 0.000 1.030 31 F CB 1.470 40.532 39.000 0.103 0.000 1.280 31 F HN 0.579 nan 8.300 nan 0.000 0.474 32 I N 7.218 127.671 120.570 -0.195 0.000 2.336 32 I HA 0.472 4.641 4.170 -0.002 0.000 0.292 32 I C -1.016 175.081 176.117 -0.033 0.000 0.991 32 I CA -0.788 60.492 61.300 -0.032 0.000 1.227 32 I CB 1.096 39.072 38.000 -0.039 0.000 1.366 32 I HN 0.607 nan 8.210 nan 0.000 0.466 33 Y N 2.740 123.052 120.300 0.021 0.000 2.705 33 Y HA 0.812 5.361 4.550 -0.001 0.000 0.332 33 Y C -0.694 175.244 175.900 0.063 0.000 1.221 33 Y CA -0.942 57.200 58.100 0.070 0.000 1.059 33 Y CB 1.705 40.297 38.460 0.220 0.000 1.298 33 Y HN 0.464 nan 8.280 nan 0.000 0.459 42 N N 0.451 118.875 118.700 -0.460 0.000 2.697 42 N HA 0.831 5.570 4.740 -0.002 0.000 0.272 42 N C -1.745 173.557 175.510 -0.347 0.000 1.381 42 N CA -1.008 51.798 53.050 -0.407 0.000 0.797 42 N CB 1.251 39.477 38.487 -0.435 0.000 1.523 42 N HN 0.636 nan 8.380 nan 0.000 0.518 43 I N 0.827 121.374 120.570 -0.039 0.000 2.468 43 I HA 0.281 4.450 4.170 -0.002 0.000 0.285 43 I C -1.389 174.971 176.117 0.404 0.000 1.039 43 I CA -0.437 60.983 61.300 0.199 0.000 1.074 43 I CB 1.617 39.701 38.000 0.140 0.000 1.228 43 I HN 0.462 nan 8.210 nan 0.000 0.436 44 L N 9.194 130.749 121.223 0.553 0.000 2.305 44 L HA 0.626 4.965 4.340 -0.002 0.000 0.281 44 L C -0.965 176.203 176.870 0.496 0.000 1.085 44 L CA 0.106 55.221 54.840 0.459 0.000 0.813 44 L CB 0.255 42.548 42.059 0.390 0.000 1.157 44 L HN 0.575 nan 8.230 nan 0.000 0.436 45 Y N 2.646 123.078 120.300 0.219 0.000 2.625 45 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 45 Y C -0.701 175.283 175.900 0.141 0.000 1.123 45 Y CA -1.373 56.856 58.100 0.214 0.000 1.046 45 Y CB 0.951 39.531 38.460 0.201 0.000 1.299 45 Y HN 0.698 nan 8.280 nan 0.000 0.464 46 R N 1.592 122.230 120.500 0.229 0.000 2.607 46 R HA 0.760 5.099 4.340 -0.002 0.000 0.261 46 R C -0.986 175.419 176.300 0.175 0.000 1.051 46 R CA -0.754 55.401 56.100 0.092 0.000 1.110 46 R CB 1.356 31.724 30.300 0.114 0.000 1.158 46 R HN 0.929 nan 8.270 nan 0.000 0.543 50 G N -0.225 108.586 108.800 0.018 0.000 4.397 50 G HA2 0.033 3.992 3.960 -0.002 0.000 0.149 50 G HA3 0.033 3.992 3.960 -0.002 0.000 0.149 50 G C -0.021 174.874 174.900 -0.009 0.000 0.854 50 G CA -0.503 44.603 45.100 0.011 0.000 0.842 50 G HN 0.237 nan 8.290 nan 0.000 0.432 51 N N 0.341 119.027 118.700 -0.023 0.000 2.424 51 N HA 0.507 5.246 4.740 -0.002 0.000 0.257 51 N C -0.460 174.990 175.510 -0.101 0.000 1.250 51 N CA -0.279 52.743 53.050 -0.047 0.000 0.946 51 N CB 1.220 39.683 38.487 -0.041 0.000 1.175 51 N HN 0.010 nan 8.380 nan 0.000 0.477 52 L N 1.221 122.375 121.223 -0.115 0.000 2.281 52 L HA 0.353 4.692 4.340 -0.002 0.000 0.285 52 L C 1.023 177.738 176.870 -0.260 0.000 1.074 52 L CA -0.525 54.202 54.840 -0.188 0.000 0.817 52 L CB 0.658 42.653 42.059 -0.106 0.000 1.168 52 L HN 0.614 nan 8.230 nan 0.000 0.434 53 G N 3.310 111.773 108.800 -0.561 0.000 2.552 53 G HA2 0.715 4.675 3.960 -0.002 0.000 0.318 53 G HA3 0.715 4.675 3.960 -0.002 0.000 0.318 53 G C -1.401 173.323 174.900 -0.293 0.000 1.240 53 G CA -0.515 44.293 45.100 -0.485 0.000 1.002 53 G HN 0.468 nan 8.290 nan 0.000 0.493 54 L N -0.073 121.159 121.223 0.014 0.000 2.639 54 L HA 0.499 4.838 4.340 -0.002 0.000 0.264 54 L C -1.012 175.972 176.870 0.189 0.000 0.948 54 L CA -0.522 54.412 54.840 0.157 0.000 0.912 54 L CB 1.523 43.654 42.059 0.120 0.000 1.294 54 L HN 0.427 nan 8.230 nan 0.000 0.412 55 I N 3.680 124.381 120.570 0.219 0.000 2.428 55 I HA 0.368 4.537 4.170 -0.002 0.000 0.296 55 I C -0.328 175.807 176.117 0.031 0.000 0.985 55 I CA -0.404 60.963 61.300 0.112 0.000 1.260 55 I CB 1.574 39.615 38.000 0.069 0.000 1.389 55 I HN 0.590 nan 8.210 nan 0.000 0.484 56 E N 4.640 124.844 120.200 0.006 0.000 2.224 56 E HA 0.568 4.917 4.350 -0.002 0.000 0.265 56 E C -0.779 175.801 176.600 -0.034 0.000 0.878 56 E CA -0.719 55.664 56.400 -0.029 0.000 0.759 56 E CB 2.164 31.859 29.700 -0.009 0.000 1.164 56 E HN 0.694 nan 8.360 nan 0.000 0.414 57 A N 0.000 122.787 122.820 -0.055 0.000 0.000 57 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 57 A CA 0.000 52.009 52.037 -0.047 0.000 0.000 57 A CB 0.000 18.965 19.000 -0.058 0.000 0.000 57 A HN 0.000 nan 8.150 nan 0.000 0.000