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 3ccu_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 0.000 176.073 176.117 -0.073 0.000 1.063 12 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 13 P HA 0.081 nan 4.420 nan 0.000 0.264 13 P C 0.698 177.921 177.300 -0.128 0.000 1.183 13 P CA 0.168 63.245 63.100 -0.038 0.000 0.763 13 P CB 0.803 32.512 31.700 0.015 0.000 0.807 14 E N 2.130 122.337 120.200 0.012 0.000 2.110 14 E HA -0.175 4.175 4.350 0.000 0.000 0.193 14 E C 1.650 178.258 176.600 0.015 0.000 0.988 14 E CA 1.016 57.421 56.400 0.009 0.000 0.804 14 E CB -0.270 29.466 29.700 0.061 0.000 0.745 14 E HN 0.716 nan 8.360 nan 0.000 0.458 15 W N 1.804 123.104 121.300 -0.000 0.000 2.374 15 W HA -0.118 4.542 4.660 -0.000 0.000 0.288 15 W C 1.162 177.681 176.519 -0.000 0.000 1.218 15 W CA 0.647 57.992 57.345 -0.000 0.000 1.245 15 W CB -0.463 28.997 29.460 -0.000 0.000 1.126 15 W HN -0.073 nan 8.180 nan 0.000 0.545 16 K N 0.738 120.561 120.400 -0.962 0.000 2.103 16 K HA -0.124 4.196 4.320 0.000 0.000 0.204 16 K C 2.373 178.746 176.600 -0.378 0.000 1.052 16 K CA 1.685 57.422 56.287 -0.917 0.000 0.945 16 K CB -0.273 31.645 32.500 -0.970 0.000 0.722 16 K HN 0.232 nan 8.250 nan 0.000 0.443 17 Q N 0.767 120.413 119.800 -0.257 0.000 2.046 17 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 17 Q C 1.835 177.789 176.000 -0.076 0.000 0.975 17 Q CA 1.304 57.026 55.803 -0.135 0.000 0.836 17 Q CB 0.029 28.710 28.738 -0.094 0.000 0.896 17 Q HN 0.358 nan 8.270 nan 0.000 0.428 18 E N 0.521 120.697 120.200 -0.041 0.000 2.204 18 E HA -0.217 4.133 4.350 0.000 0.000 0.195 18 E C 1.802 178.411 176.600 0.015 0.000 0.990 18 E CA 0.977 57.382 56.400 0.008 0.000 0.821 18 E CB 0.093 29.824 29.700 0.052 0.000 0.750 18 E HN 0.237 nan 8.360 nan 0.000 0.477 19 E N 0.701 120.904 120.200 0.005 0.000 2.072 19 E HA -0.116 4.234 4.350 0.000 0.000 0.190 19 E C 1.982 178.575 176.600 -0.012 0.000 0.982 19 E CA 0.753 57.167 56.400 0.024 0.000 0.803 19 E CB -0.052 29.673 29.700 0.041 0.000 0.755 19 E HN -0.001 nan 8.360 nan 0.000 0.453 20 V N 1.723 121.606 119.914 -0.052 0.000 2.392 20 V HA -0.272 3.848 4.120 0.000 0.000 0.249 20 V C 1.706 177.785 176.094 -0.025 0.000 1.059 20 V CA 2.180 64.452 62.300 -0.047 0.000 1.051 20 V CB -0.632 31.150 31.823 -0.068 0.000 0.658 20 V HN 0.316 nan 8.190 nan 0.000 0.455 21 D N 0.531 120.919 120.400 -0.020 0.000 2.097 21 D HA -0.116 4.524 4.640 0.000 0.000 0.195 21 D C 2.266 178.565 176.300 -0.001 0.000 0.989 21 D CA 1.711 55.705 54.000 -0.010 0.000 0.827 21 D CB -0.425 40.371 40.800 -0.006 0.000 0.966 21 D HN 0.442 nan 8.370 nan 0.000 0.456 22 A N 0.648 123.472 122.820 0.007 0.000 1.978 22 A HA -0.141 4.179 4.320 0.000 0.000 0.220 22 A C 2.358 179.948 177.584 0.010 0.000 1.170 22 A CA 0.943 52.988 52.037 0.013 0.000 0.636 22 A CB -0.649 18.366 19.000 0.025 0.000 0.810 22 A HN 0.221 nan 8.150 nan 0.000 0.448 23 I N -0.727 119.847 120.570 0.007 0.000 2.333 23 I HA -0.142 4.028 4.170 0.000 0.000 0.246 23 I C 2.162 178.279 176.117 0.000 0.000 1.106 23 I CA 0.798 62.101 61.300 0.005 0.000 1.411 23 I CB -0.294 37.706 38.000 0.001 0.000 1.082 23 I HN 0.113 nan 8.210 nan 0.000 0.420 24 V N 0.922 120.833 119.914 -0.004 0.000 2.594 24 V HA -0.258 3.862 4.120 0.000 0.000 0.253 24 V C 2.419 178.512 176.094 -0.002 0.000 1.069 24 V CA 1.812 64.109 62.300 -0.005 0.000 1.082 24 V CB -0.683 31.134 31.823 -0.009 0.000 0.680 24 V HN 0.478 nan 8.190 nan 0.000 0.469 25 E N 0.084 120.284 120.200 0.000 0.000 2.028 25 E HA -0.193 4.157 4.350 0.000 0.000 0.191 25 E C 2.219 178.821 176.600 0.003 0.000 0.988 25 E CA 1.311 57.712 56.400 0.002 0.000 0.799 25 E CB -0.120 29.583 29.700 0.004 0.000 0.755 25 E HN 0.507 nan 8.360 nan 0.000 0.447 26 M N 0.318 119.920 119.600 0.005 0.000 2.557 26 M HA -0.024 4.456 4.480 0.000 0.000 0.259 26 M C 1.923 178.225 176.300 0.003 0.000 1.086 26 M CA 0.644 55.947 55.300 0.005 0.000 1.096 26 M CB 0.118 32.722 32.600 0.007 0.000 1.424 26 M HN 0.226 nan 8.290 nan 0.000 0.488 27 I N -0.146 120.425 120.570 0.002 0.000 2.500 27 I HA -0.210 3.960 4.170 0.000 0.000 0.252 27 I C 1.971 178.089 176.117 0.000 0.000 1.142 27 I CA 1.125 62.425 61.300 0.001 0.000 1.451 27 I CB -0.184 37.816 38.000 -0.001 0.000 1.093 27 I HN 0.320 nan 8.210 nan 0.000 0.430 28 E N 0.588 120.788 120.200 0.000 0.000 2.046 28 E HA -0.086 4.264 4.350 0.000 0.000 0.190 28 E C 1.276 177.876 176.600 0.001 0.000 0.982 28 E CA 1.060 57.460 56.400 0.000 0.000 0.800 28 E CB 0.025 29.725 29.700 -0.000 0.000 0.756 28 E HN 0.461 nan 8.360 nan 0.000 0.449 64 N N -0.162 118.551 118.700 0.021 0.000 2.309 64 N HA -0.152 4.588 4.740 0.000 0.000 0.182 64 N C 1.215 176.726 175.510 0.002 0.000 1.018 64 N CA 1.727 54.784 53.050 0.011 0.000 0.876 64 N CB 0.126 38.620 38.487 0.011 0.000 0.972 64 N HN 0.601 nan 8.380 nan 0.000 0.434 65 T N -0.122 114.432 114.554 -0.000 0.000 2.857 65 T HA 0.011 4.361 4.350 0.000 0.000 0.266 65 T C 1.897 176.581 174.700 -0.026 0.000 1.048 65 T CA 0.574 62.666 62.100 -0.013 0.000 1.139 65 T CB -0.375 68.483 68.868 -0.017 0.000 0.874 65 T HN 0.125 nan 8.240 nan 0.000 0.455 66 L N 0.128 121.335 121.223 -0.027 0.000 2.395 66 L HA 0.191 4.531 4.340 0.000 0.000 0.218 66 L C 2.495 179.351 176.870 -0.023 0.000 1.130 66 L CA 0.485 55.300 54.840 -0.041 0.000 0.826 66 L CB -0.520 41.511 42.059 -0.047 0.000 0.941 66 L HN 0.263 nan 8.230 nan 0.000 0.451 67 L N -0.582 120.635 121.223 -0.010 0.000 2.049 67 L HA -0.119 4.221 4.340 0.000 0.000 0.203 67 L C 2.414 179.278 176.870 -0.010 0.000 1.074 67 L CA 1.148 55.985 54.840 -0.005 0.000 0.749 67 L CB -0.462 41.598 42.059 0.002 0.000 0.907 67 L HN 0.224 nan 8.230 nan 0.000 0.439 68 E N 0.058 120.251 120.200 -0.010 0.000 2.118 68 E HA -0.274 4.076 4.350 0.000 0.000 0.195 68 E C 2.220 178.810 176.600 -0.017 0.000 0.992 68 E CA 1.066 57.459 56.400 -0.012 0.000 0.804 68 E CB -0.047 29.647 29.700 -0.011 0.000 0.741 68 E HN 0.182 nan 8.360 nan 0.000 0.458 69 R N 0.957 121.443 120.500 -0.024 0.000 2.083 69 R HA -0.136 4.204 4.340 0.000 0.000 0.237 69 R C 2.050 178.335 176.300 -0.026 0.000 1.137 69 R CA 1.742 57.824 56.100 -0.030 0.000 0.951 69 R CB -0.636 29.637 30.300 -0.045 0.000 0.851 69 R HN 0.175 nan 8.270 nan 0.000 0.434 70 A N -0.011 122.795 122.820 -0.023 0.000 1.969 70 A HA -0.050 4.270 4.320 0.000 0.000 0.218 70 A C 2.204 179.780 177.584 -0.013 0.000 1.169 70 A CA 1.280 53.306 52.037 -0.018 0.000 0.635 70 A CB -0.486 18.506 19.000 -0.014 0.000 0.810 70 A HN 0.333 nan 8.150 nan 0.000 0.445 71 L N -0.589 120.627 121.223 -0.011 0.000 2.056 71 L HA -0.152 4.188 4.340 0.000 0.000 0.207 71 L C 1.931 178.796 176.870 -0.009 0.000 1.078 71 L CA 1.212 56.047 54.840 -0.008 0.000 0.749 71 L CB -0.747 41.308 42.059 -0.007 0.000 0.901 71 L HN 0.252 nan 8.230 nan 0.000 0.433 72 D N 0.417 120.810 120.400 -0.012 0.000 2.239 72 D HA -0.124 4.516 4.640 0.000 0.000 0.202 72 D C 0.508 176.801 176.300 -0.011 0.000 0.993 72 D CA 1.135 55.128 54.000 -0.012 0.000 0.874 72 D CB -0.159 40.633 40.800 -0.014 0.000 0.922 72 D HN 0.566 nan 8.370 nan 0.000 0.464 73 D N 0.000 120.393 120.400 -0.012 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