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 1q7y_1_I 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 0.000 176.059 176.117 -0.096 0.000 1.063 12 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 12 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 13 P HA 0.051 nan 4.420 nan 0.000 0.265 13 P C 0.654 177.826 177.300 -0.214 0.000 1.187 13 P CA 0.549 63.572 63.100 -0.128 0.000 0.766 13 P CB 0.730 32.320 31.700 -0.183 0.000 0.820 14 E N 1.785 121.938 120.200 -0.079 0.000 2.158 14 E HA -0.107 4.243 4.350 0.000 0.000 0.191 14 E C 1.684 178.242 176.600 -0.071 0.000 0.982 14 E CA 0.654 57.015 56.400 -0.064 0.000 0.823 14 E CB -0.273 29.442 29.700 0.025 0.000 0.766 14 E HN 0.698 nan 8.360 nan 0.000 0.468 15 W N 2.181 123.481 121.300 -0.000 0.000 2.342 15 W HA -0.134 4.526 4.660 -0.000 0.000 0.297 15 W C 1.162 177.681 176.519 -0.000 0.000 1.213 15 W CA 0.665 58.010 57.345 -0.000 0.000 1.251 15 W CB -0.614 28.846 29.460 -0.000 0.000 1.136 15 W HN -0.083 nan 8.180 nan 0.000 0.526 16 K N 0.857 120.617 120.400 -1.067 0.000 2.097 16 K HA -0.172 4.148 4.320 0.000 0.000 0.206 16 K C 2.281 178.670 176.600 -0.353 0.000 1.049 16 K CA 1.971 57.729 56.287 -0.881 0.000 0.933 16 K CB -0.350 31.581 32.500 -0.949 0.000 0.717 16 K HN 0.286 nan 8.250 nan 0.000 0.442 17 Q N 0.636 120.281 119.800 -0.258 0.000 2.119 17 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 17 Q C 1.885 177.842 176.000 -0.073 0.000 0.972 17 Q CA 1.134 56.856 55.803 -0.135 0.000 0.847 17 Q CB 0.107 28.784 28.738 -0.102 0.000 0.903 17 Q HN 0.366 nan 8.270 nan 0.000 0.433 18 E N 0.652 120.826 120.200 -0.043 0.000 2.047 18 E HA -0.226 4.124 4.350 0.000 0.000 0.191 18 E C 1.901 178.515 176.600 0.022 0.000 0.987 18 E CA 1.065 57.472 56.400 0.012 0.000 0.799 18 E CB 0.027 29.764 29.700 0.062 0.000 0.752 18 E HN 0.214 nan 8.360 nan 0.000 0.449 19 E N 1.000 121.221 120.200 0.035 0.000 2.038 19 E HA -0.178 4.172 4.350 0.000 0.000 0.195 19 E C 2.064 178.670 176.600 0.010 0.000 1.000 19 E CA 1.260 57.692 56.400 0.053 0.000 0.803 19 E CB -0.270 29.490 29.700 0.100 0.000 0.750 19 E HN 0.013 nan 8.360 nan 0.000 0.448 20 V N 1.731 121.627 119.914 -0.030 0.000 2.527 20 V HA -0.294 3.826 4.120 0.000 0.000 0.255 20 V C 1.808 177.893 176.094 -0.014 0.000 1.081 20 V CA 2.128 64.411 62.300 -0.029 0.000 1.092 20 V CB -0.631 31.161 31.823 -0.052 0.000 0.673 20 V HN 0.320 nan 8.190 nan 0.000 0.470 21 D N 0.344 120.738 120.400 -0.009 0.000 2.084 21 D HA -0.073 4.567 4.640 0.000 0.000 0.199 21 D C 2.326 178.630 176.300 0.007 0.000 0.981 21 D CA 1.644 55.643 54.000 -0.002 0.000 0.841 21 D CB -0.360 40.440 40.800 -0.000 0.000 0.997 21 D HN 0.409 nan 8.370 nan 0.000 0.454 22 A N 1.431 124.261 122.820 0.016 0.000 1.903 22 A HA -0.219 4.101 4.320 0.000 0.000 0.219 22 A C 2.433 180.027 177.584 0.018 0.000 1.191 22 A CA 1.377 53.427 52.037 0.021 0.000 0.638 22 A CB -0.985 18.034 19.000 0.033 0.000 0.823 22 A HN 0.232 nan 8.150 nan 0.000 0.451 23 I N -0.653 119.928 120.570 0.018 0.000 2.127 23 I HA -0.244 3.926 4.170 0.000 0.000 0.241 23 I C 2.330 178.451 176.117 0.008 0.000 1.075 23 I CA 1.488 62.797 61.300 0.015 0.000 1.334 23 I CB -0.465 37.543 38.000 0.013 0.000 1.040 23 I HN 0.170 nan 8.210 nan 0.000 0.405 24 V N 0.569 120.485 119.914 0.004 0.000 2.594 24 V HA -0.266 3.854 4.120 0.000 0.000 0.253 24 V C 2.338 178.434 176.094 0.003 0.000 1.069 24 V CA 1.710 64.011 62.300 0.001 0.000 1.082 24 V CB -0.594 31.227 31.823 -0.003 0.000 0.680 24 V HN 0.428 nan 8.190 nan 0.000 0.469 25 E N -0.468 119.735 120.200 0.005 0.000 2.028 25 E HA -0.168 4.182 4.350 0.000 0.000 0.190 25 E C 2.281 178.884 176.600 0.006 0.000 0.984 25 E CA 1.340 57.743 56.400 0.006 0.000 0.800 25 E CB -0.145 29.560 29.700 0.008 0.000 0.758 25 E HN 0.514 nan 8.360 nan 0.000 0.448 26 M N 0.327 119.932 119.600 0.008 0.000 2.296 26 M HA -0.110 4.370 4.480 0.000 0.000 0.265 26 M C 2.178 178.482 176.300 0.006 0.000 1.064 26 M CA 1.008 56.313 55.300 0.008 0.000 1.109 26 M CB -0.138 32.468 32.600 0.010 0.000 1.396 26 M HN 0.152 nan 8.290 nan 0.000 0.430 27 I N 0.025 120.598 120.570 0.006 0.000 2.361 27 I HA -0.253 3.917 4.170 0.000 0.000 0.251 27 I C 2.144 178.262 176.117 0.003 0.000 1.133 27 I CA 1.315 62.617 61.300 0.004 0.000 1.413 27 I CB -0.307 37.694 38.000 0.003 0.000 1.073 27 I HN 0.366 nan 8.210 nan 0.000 0.424 28 E N 0.386 120.587 120.200 0.003 0.000 2.107 28 E HA -0.085 4.265 4.350 0.000 0.000 0.191 28 E C 1.149 177.751 176.600 0.003 0.000 0.982 28 E CA 0.897 57.298 56.400 0.002 0.000 0.809 28 E CB 0.210 29.912 29.700 0.002 0.000 0.756 28 E HN 0.491 nan 8.360 nan 0.000 0.459 64 N N 0.244 118.963 118.700 0.032 0.000 2.069 64 N HA -0.206 4.534 4.740 0.000 0.000 0.191 64 N C 1.270 176.788 175.510 0.013 0.000 1.031 64 N CA 2.168 55.230 53.050 0.020 0.000 0.852 64 N CB -0.043 38.455 38.487 0.017 0.000 1.018 64 N HN 0.645 nan 8.380 nan 0.000 0.423 65 T N 0.570 115.131 114.554 0.012 0.000 2.803 65 T HA -0.087 4.263 4.350 0.000 0.000 0.269 65 T C 1.982 176.676 174.700 -0.011 0.000 1.052 65 T CA 0.823 62.923 62.100 -0.001 0.000 1.136 65 T CB -0.494 68.372 68.868 -0.003 0.000 0.864 65 T HN 0.167 nan 8.240 nan 0.000 0.467 66 L N 0.055 121.275 121.223 -0.005 0.000 2.156 66 L HA 0.133 4.473 4.340 0.000 0.000 0.208 66 L C 2.619 179.486 176.870 -0.005 0.000 1.095 66 L CA 0.828 55.660 54.840 -0.013 0.000 0.770 66 L CB -0.565 41.496 42.059 0.003 0.000 0.914 66 L HN 0.291 nan 8.230 nan 0.000 0.439 67 L N -0.692 120.534 121.223 0.005 0.000 2.102 67 L HA -0.085 4.255 4.340 0.000 0.000 0.202 67 L C 2.297 179.167 176.870 -0.000 0.000 1.076 67 L CA 0.908 55.752 54.840 0.005 0.000 0.761 67 L CB -0.637 41.428 42.059 0.011 0.000 0.921 67 L HN 0.185 nan 8.230 nan 0.000 0.444 68 E N 0.249 120.448 120.200 -0.001 0.000 2.273 68 E HA -0.261 4.089 4.350 0.000 0.000 0.198 68 E C 2.140 178.735 176.600 -0.009 0.000 1.002 68 E CA 0.920 57.318 56.400 -0.004 0.000 0.828 68 E CB -0.043 29.655 29.700 -0.004 0.000 0.747 68 E HN 0.240 nan 8.360 nan 0.000 0.491 69 R N 0.885 121.378 120.500 -0.013 0.000 2.052 69 R HA 0.023 4.363 4.340 0.000 0.000 0.226 69 R C 2.139 178.429 176.300 -0.016 0.000 1.145 69 R CA 1.487 57.575 56.100 -0.020 0.000 0.952 69 R CB -0.693 29.589 30.300 -0.031 0.000 0.847 69 R HN 0.112 nan 8.270 nan 0.000 0.431 70 A N 0.886 123.698 122.820 -0.013 0.000 1.940 70 A HA -0.142 4.178 4.320 0.000 0.000 0.219 70 A C 2.226 179.806 177.584 -0.007 0.000 1.176 70 A CA 1.578 53.609 52.037 -0.009 0.000 0.631 70 A CB -0.800 18.197 19.000 -0.004 0.000 0.814 70 A HN 0.352 nan 8.150 nan 0.000 0.446 71 L N -0.467 120.753 121.223 -0.005 0.000 2.012 71 L HA -0.196 4.144 4.340 0.000 0.000 0.210 71 L C 1.540 178.406 176.870 -0.006 0.000 1.073 71 L CA 1.574 56.411 54.840 -0.004 0.000 0.748 71 L CB -0.752 41.305 42.059 -0.003 0.000 0.891 71 L HN 0.357 nan 8.230 nan 0.000 0.431 72 D N 0.122 120.518 120.400 -0.008 0.000 2.390 72 D HA -0.036 4.604 4.640 0.000 0.000 0.235 72 D C 0.137 176.431 176.300 -0.009 0.000 1.040 72 D CA 0.705 54.700 54.000 -0.009 0.000 0.923 72 D CB 0.080 40.873 40.800 -0.011 0.000 0.886 72 D HN 0.428 nan 8.370 nan 0.000 0.532 73 D N 0.000 120.395 120.400 -0.008 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.008 0.000 0.000 73 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000