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 1qvg_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.077 176.117 -0.066 0.000 1.063 12 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 12 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 13 P HA 0.016 nan 4.420 nan 0.000 0.263 13 P C 0.744 177.951 177.300 -0.156 0.000 1.175 13 P CA 0.633 63.692 63.100 -0.069 0.000 0.761 13 P CB 0.718 32.363 31.700 -0.091 0.000 0.794 14 E N 2.301 122.489 120.200 -0.020 0.000 2.107 14 E HA -0.129 4.221 4.350 0.000 0.000 0.191 14 E C 1.672 178.258 176.600 -0.023 0.000 0.982 14 E CA 0.834 57.225 56.400 -0.016 0.000 0.809 14 E CB -0.292 29.441 29.700 0.054 0.000 0.756 14 E HN 0.708 nan 8.360 nan 0.000 0.459 15 W N 2.008 123.308 121.300 -0.000 0.000 2.421 15 W HA -0.097 4.563 4.660 -0.000 0.000 0.270 15 W C 1.087 177.606 176.519 -0.000 0.000 1.233 15 W CA 0.586 57.931 57.345 -0.000 0.000 1.226 15 W CB -0.453 29.006 29.460 -0.000 0.000 1.121 15 W HN -0.065 nan 8.180 nan 0.000 0.579 16 K N 0.719 120.533 120.400 -0.977 0.000 2.116 16 K HA -0.090 4.230 4.320 0.000 0.000 0.203 16 K C 2.331 178.701 176.600 -0.383 0.000 1.052 16 K CA 1.415 57.153 56.287 -0.915 0.000 0.952 16 K CB -0.198 31.711 32.500 -0.985 0.000 0.729 16 K HN 0.211 nan 8.250 nan 0.000 0.446 17 Q N 0.759 120.402 119.800 -0.262 0.000 2.083 17 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 17 Q C 1.858 177.808 176.000 -0.084 0.000 0.969 17 Q CA 1.204 56.922 55.803 -0.140 0.000 0.838 17 Q CB 0.081 28.760 28.738 -0.098 0.000 0.900 17 Q HN 0.326 nan 8.270 nan 0.000 0.436 18 E N 0.764 120.933 120.200 -0.051 0.000 2.058 18 E HA -0.251 4.099 4.350 0.000 0.000 0.194 18 E C 1.933 178.536 176.600 0.004 0.000 0.997 18 E CA 1.214 57.614 56.400 -0.000 0.000 0.801 18 E CB -0.003 29.726 29.700 0.049 0.000 0.746 18 E HN 0.223 nan 8.360 nan 0.000 0.450 19 E N 0.880 121.083 120.200 0.005 0.000 2.049 19 E HA -0.191 4.159 4.350 0.000 0.000 0.198 19 E C 2.037 178.629 176.600 -0.013 0.000 1.007 19 E CA 1.363 57.776 56.400 0.021 0.000 0.809 19 E CB -0.282 29.437 29.700 0.031 0.000 0.749 19 E HN 0.028 nan 8.360 nan 0.000 0.450 20 V N 1.690 121.572 119.914 -0.053 0.000 2.527 20 V HA -0.297 3.824 4.120 0.000 0.000 0.255 20 V C 1.729 177.808 176.094 -0.026 0.000 1.081 20 V CA 2.149 64.421 62.300 -0.047 0.000 1.092 20 V CB -0.610 31.173 31.823 -0.067 0.000 0.673 20 V HN 0.331 nan 8.190 nan 0.000 0.470 21 D N 0.289 120.677 120.400 -0.019 0.000 2.154 21 D HA -0.016 4.624 4.640 0.000 0.000 0.211 21 D C 2.317 178.617 176.300 0.000 0.000 0.977 21 D CA 1.494 55.488 54.000 -0.009 0.000 0.869 21 D CB -0.335 40.462 40.800 -0.006 0.000 1.022 21 D HN 0.406 nan 8.370 nan 0.000 0.461 22 A N 1.364 124.189 122.820 0.009 0.000 1.958 22 A HA -0.203 4.117 4.320 0.000 0.000 0.221 22 A C 2.372 179.962 177.584 0.012 0.000 1.178 22 A CA 1.210 53.255 52.037 0.015 0.000 0.642 22 A CB -0.896 18.120 19.000 0.026 0.000 0.816 22 A HN 0.227 nan 8.150 nan 0.000 0.453 23 I N -0.778 119.797 120.570 0.009 0.000 2.202 23 I HA -0.201 3.969 4.170 0.000 0.000 0.242 23 I C 2.315 178.433 176.117 0.002 0.000 1.091 23 I CA 1.201 62.505 61.300 0.007 0.000 1.368 23 I CB -0.425 37.577 38.000 0.003 0.000 1.058 23 I HN 0.158 nan 8.210 nan 0.000 0.410 24 V N 0.677 120.590 119.914 -0.002 0.000 2.490 24 V HA -0.271 3.849 4.120 0.000 0.000 0.250 24 V C 2.375 178.468 176.094 -0.001 0.000 1.061 24 V CA 1.732 64.030 62.300 -0.004 0.000 1.064 24 V CB -0.608 31.211 31.823 -0.007 0.000 0.670 24 V HN 0.423 nan 8.190 nan 0.000 0.461 25 E N -0.327 119.874 120.200 0.001 0.000 2.017 25 E HA -0.234 4.116 4.350 0.000 0.000 0.193 25 E C 2.278 178.880 176.600 0.004 0.000 0.997 25 E CA 1.655 58.057 56.400 0.003 0.000 0.804 25 E CB -0.181 29.522 29.700 0.005 0.000 0.757 25 E HN 0.508 nan 8.360 nan 0.000 0.448 26 M N 0.227 119.830 119.600 0.006 0.000 2.279 26 M HA -0.128 4.352 4.480 0.000 0.000 0.264 26 M C 2.117 178.420 176.300 0.004 0.000 1.062 26 M CA 0.995 56.299 55.300 0.006 0.000 1.099 26 M CB -0.109 32.495 32.600 0.008 0.000 1.394 26 M HN 0.173 nan 8.290 nan 0.000 0.426 27 I N -0.327 120.245 120.570 0.003 0.000 2.676 27 I HA -0.211 3.959 4.170 0.000 0.000 0.259 27 I C 2.037 178.155 176.117 0.001 0.000 1.194 27 I CA 1.105 62.406 61.300 0.002 0.000 1.473 27 I CB -0.255 37.745 38.000 -0.000 0.000 1.096 27 I HN 0.371 nan 8.210 nan 0.000 0.443 28 E N 0.344 120.545 120.200 0.001 0.000 2.086 28 E HA -0.052 4.298 4.350 0.000 0.000 0.190 28 E C 1.193 177.794 176.600 0.001 0.000 0.975 28 E CA 0.577 56.977 56.400 0.001 0.000 0.813 28 E CB 0.307 30.007 29.700 0.000 0.000 0.768 28 E HN 0.438 nan 8.360 nan 0.000 0.457 64 N N 0.041 118.756 118.700 0.025 0.000 2.137 64 N HA -0.224 4.516 4.740 0.000 0.000 0.190 64 N C 1.301 176.814 175.510 0.005 0.000 1.017 64 N CA 2.081 55.139 53.050 0.014 0.000 0.859 64 N CB -0.008 38.486 38.487 0.013 0.000 1.002 64 N HN 0.629 nan 8.380 nan 0.000 0.428 65 T N -0.158 114.397 114.554 0.003 0.000 2.915 65 T HA -0.017 4.333 4.350 0.000 0.000 0.269 65 T C 1.893 176.578 174.700 -0.025 0.000 1.071 65 T CA 0.677 62.770 62.100 -0.011 0.000 1.132 65 T CB -0.329 68.531 68.868 -0.015 0.000 0.878 65 T HN 0.166 nan 8.240 nan 0.000 0.479 66 L N 0.008 121.216 121.223 -0.024 0.000 2.209 66 L HA 0.193 4.533 4.340 0.000 0.000 0.207 66 L C 2.614 179.471 176.870 -0.021 0.000 1.094 66 L CA 0.600 55.417 54.840 -0.037 0.000 0.790 66 L CB -0.552 41.484 42.059 -0.038 0.000 0.932 66 L HN 0.245 nan 8.230 nan 0.000 0.447 67 L N -0.317 120.902 121.223 -0.007 0.000 2.023 67 L HA -0.139 4.201 4.340 0.000 0.000 0.205 67 L C 2.386 179.251 176.870 -0.008 0.000 1.073 67 L CA 1.255 56.093 54.840 -0.003 0.000 0.745 67 L CB -0.663 41.398 42.059 0.004 0.000 0.900 67 L HN 0.240 nan 8.230 nan 0.000 0.435 68 E N 0.033 120.228 120.200 -0.008 0.000 2.209 68 E HA -0.256 4.094 4.350 0.000 0.000 0.196 68 E C 2.140 178.731 176.600 -0.015 0.000 0.993 68 E CA 0.842 57.236 56.400 -0.009 0.000 0.819 68 E CB -0.057 29.638 29.700 -0.009 0.000 0.745 68 E HN 0.239 nan 8.360 nan 0.000 0.477 69 R N 1.229 121.717 120.500 -0.021 0.000 2.060 69 R HA -0.045 4.295 4.340 0.000 0.000 0.225 69 R C 2.191 178.478 176.300 -0.023 0.000 1.155 69 R CA 1.755 57.838 56.100 -0.028 0.000 0.930 69 R CB -0.952 29.324 30.300 -0.042 0.000 0.829 69 R HN 0.120 nan 8.270 nan 0.000 0.433 70 A N 0.908 123.715 122.820 -0.021 0.000 1.927 70 A HA -0.194 4.126 4.320 0.000 0.000 0.220 70 A C 2.327 179.904 177.584 -0.012 0.000 1.185 70 A CA 1.958 53.986 52.037 -0.016 0.000 0.639 70 A CB -0.939 18.054 19.000 -0.012 0.000 0.820 70 A HN 0.385 nan 8.150 nan 0.000 0.451 71 L N -0.584 120.633 121.223 -0.010 0.000 2.012 71 L HA -0.204 4.136 4.340 0.000 0.000 0.210 71 L C 1.713 178.578 176.870 -0.009 0.000 1.073 71 L CA 1.559 56.395 54.840 -0.008 0.000 0.748 71 L CB -0.820 41.235 42.059 -0.006 0.000 0.891 71 L HN 0.342 nan 8.230 nan 0.000 0.431 72 D N 0.235 120.628 120.400 -0.011 0.000 2.411 72 D HA -0.071 4.569 4.640 0.000 0.000 0.226 72 D C 0.234 176.527 176.300 -0.012 0.000 0.988 72 D CA 0.799 54.792 54.000 -0.012 0.000 0.938 72 D CB -0.024 40.768 40.800 -0.014 0.000 0.883 72 D HN 0.431 nan 8.370 nan 0.000 0.525 73 D N 0.000 120.393 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000