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 1q82_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 0.000 176.071 176.117 -0.076 0.000 1.063 12 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 12 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 13 P HA 0.010 nan 4.420 nan 0.000 0.263 13 P C 0.721 177.912 177.300 -0.182 0.000 1.175 13 P CA 0.687 63.735 63.100 -0.088 0.000 0.761 13 P CB 0.702 32.333 31.700 -0.115 0.000 0.794 14 E N 2.499 122.670 120.200 -0.048 0.000 2.072 14 E HA -0.140 4.210 4.350 0.000 0.000 0.190 14 E C 1.745 178.306 176.600 -0.064 0.000 0.982 14 E CA 0.900 57.276 56.400 -0.041 0.000 0.803 14 E CB -0.356 29.368 29.700 0.040 0.000 0.755 14 E HN 0.706 nan 8.360 nan 0.000 0.453 15 W N 2.202 123.502 121.300 -0.000 0.000 2.341 15 W HA -0.168 4.492 4.660 -0.000 0.000 0.283 15 W C 1.119 177.638 176.519 -0.000 0.000 1.215 15 W CA 0.757 58.102 57.345 -0.000 0.000 1.211 15 W CB -0.536 28.924 29.460 -0.000 0.000 1.131 15 W HN -0.048 nan 8.180 nan 0.000 0.552 16 K N 0.684 120.437 120.400 -1.079 0.000 2.103 16 K HA -0.119 4.201 4.320 0.000 0.000 0.204 16 K C 2.365 178.727 176.600 -0.398 0.000 1.052 16 K CA 1.566 57.276 56.287 -0.962 0.000 0.945 16 K CB -0.278 31.619 32.500 -1.004 0.000 0.722 16 K HN 0.229 nan 8.250 nan 0.000 0.443 17 Q N 0.793 120.425 119.800 -0.279 0.000 2.046 17 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 17 Q C 1.891 177.839 176.000 -0.087 0.000 0.975 17 Q CA 1.372 57.086 55.803 -0.148 0.000 0.836 17 Q CB 0.060 28.735 28.738 -0.105 0.000 0.896 17 Q HN 0.347 nan 8.270 nan 0.000 0.428 18 E N 0.545 120.713 120.200 -0.053 0.000 2.077 18 E HA -0.236 4.114 4.350 0.000 0.000 0.193 18 E C 1.909 178.512 176.600 0.005 0.000 0.989 18 E CA 1.099 57.498 56.400 -0.002 0.000 0.800 18 E CB 0.016 29.742 29.700 0.044 0.000 0.746 18 E HN 0.224 nan 8.360 nan 0.000 0.452 19 E N 0.897 121.100 120.200 0.005 0.000 2.038 19 E HA -0.177 4.173 4.350 0.000 0.000 0.195 19 E C 2.038 178.631 176.600 -0.012 0.000 1.000 19 E CA 1.225 57.639 56.400 0.024 0.000 0.803 19 E CB -0.244 29.485 29.700 0.048 0.000 0.750 19 E HN 0.017 nan 8.360 nan 0.000 0.448 20 V N 1.750 121.633 119.914 -0.052 0.000 2.527 20 V HA -0.293 3.827 4.120 0.000 0.000 0.255 20 V C 1.693 177.771 176.094 -0.025 0.000 1.081 20 V CA 2.145 64.417 62.300 -0.046 0.000 1.092 20 V CB -0.606 31.177 31.823 -0.067 0.000 0.673 20 V HN 0.328 nan 8.190 nan 0.000 0.470 21 D N 0.245 120.633 120.400 -0.019 0.000 2.146 21 D HA -0.019 4.621 4.640 0.000 0.000 0.209 21 D C 2.326 178.627 176.300 0.000 0.000 0.973 21 D CA 1.489 55.484 54.000 -0.009 0.000 0.860 21 D CB -0.346 40.450 40.800 -0.007 0.000 1.015 21 D HN 0.405 nan 8.370 nan 0.000 0.465 22 A N 1.481 124.306 122.820 0.009 0.000 1.927 22 A HA -0.216 4.104 4.320 0.000 0.000 0.220 22 A C 2.388 179.980 177.584 0.012 0.000 1.185 22 A CA 1.310 53.356 52.037 0.016 0.000 0.639 22 A CB -0.949 18.068 19.000 0.028 0.000 0.820 22 A HN 0.224 nan 8.150 nan 0.000 0.451 23 I N -0.657 119.919 120.570 0.010 0.000 2.142 23 I HA -0.219 3.951 4.170 0.000 0.000 0.240 23 I C 2.317 178.436 176.117 0.003 0.000 1.078 23 I CA 1.352 62.657 61.300 0.008 0.000 1.343 23 I CB -0.480 37.523 38.000 0.005 0.000 1.046 23 I HN 0.164 nan 8.210 nan 0.000 0.405 24 V N 0.629 120.542 119.914 -0.002 0.000 2.490 24 V HA -0.268 3.852 4.120 0.000 0.000 0.250 24 V C 2.372 178.466 176.094 -0.000 0.000 1.061 24 V CA 1.720 64.018 62.300 -0.003 0.000 1.064 24 V CB -0.640 31.179 31.823 -0.007 0.000 0.670 24 V HN 0.428 nan 8.190 nan 0.000 0.461 25 E N -0.322 119.880 120.200 0.002 0.000 2.031 25 E HA -0.206 4.144 4.350 0.000 0.000 0.193 25 E C 2.276 178.878 176.600 0.004 0.000 0.994 25 E CA 1.497 57.899 56.400 0.003 0.000 0.800 25 E CB -0.166 29.538 29.700 0.006 0.000 0.752 25 E HN 0.512 nan 8.360 nan 0.000 0.447 26 M N 0.255 119.859 119.600 0.006 0.000 2.279 26 M HA -0.124 4.356 4.480 0.000 0.000 0.264 26 M C 2.089 178.392 176.300 0.005 0.000 1.062 26 M CA 0.997 56.301 55.300 0.006 0.000 1.099 26 M CB -0.079 32.526 32.600 0.009 0.000 1.394 26 M HN 0.167 nan 8.290 nan 0.000 0.426 27 I N -0.412 120.160 120.570 0.004 0.000 2.546 27 I HA -0.204 3.966 4.170 0.000 0.000 0.255 27 I C 2.113 178.231 176.117 0.001 0.000 1.163 27 I CA 1.095 62.396 61.300 0.002 0.000 1.457 27 I CB -0.266 37.734 38.000 0.001 0.000 1.092 27 I HN 0.346 nan 8.210 nan 0.000 0.434 28 E N 0.485 120.686 120.200 0.001 0.000 2.112 28 E HA -0.074 4.276 4.350 0.000 0.000 0.190 28 E C 1.138 177.739 176.600 0.001 0.000 0.979 28 E CA 0.693 57.093 56.400 0.001 0.000 0.814 28 E CB 0.286 29.987 29.700 0.000 0.000 0.762 28 E HN 0.465 nan 8.360 nan 0.000 0.460 64 N N 0.179 118.896 118.700 0.029 0.000 2.069 64 N HA -0.212 4.528 4.740 0.000 0.000 0.191 64 N C 1.376 176.891 175.510 0.008 0.000 1.031 64 N CA 2.119 55.179 53.050 0.017 0.000 0.852 64 N CB -0.052 38.444 38.487 0.015 0.000 1.018 64 N HN 0.664 nan 8.380 nan 0.000 0.423 65 T N -0.060 114.498 114.554 0.006 0.000 2.881 65 T HA -0.053 4.297 4.350 0.000 0.000 0.270 65 T C 1.881 176.570 174.700 -0.019 0.000 1.068 65 T CA 0.748 62.844 62.100 -0.007 0.000 1.131 65 T CB -0.355 68.506 68.868 -0.011 0.000 0.871 65 T HN 0.164 nan 8.240 nan 0.000 0.479 66 L N -0.167 121.046 121.223 -0.016 0.000 2.209 66 L HA 0.194 4.534 4.340 0.000 0.000 0.207 66 L C 2.669 179.529 176.870 -0.016 0.000 1.094 66 L CA 0.619 55.441 54.840 -0.030 0.000 0.790 66 L CB -0.490 41.554 42.059 -0.025 0.000 0.932 66 L HN 0.258 nan 8.230 nan 0.000 0.447 67 L N -0.313 120.908 121.223 -0.003 0.000 2.023 67 L HA -0.150 4.190 4.340 0.000 0.000 0.205 67 L C 2.409 179.275 176.870 -0.005 0.000 1.073 67 L CA 1.281 56.120 54.840 -0.000 0.000 0.745 67 L CB -0.658 41.405 42.059 0.006 0.000 0.900 67 L HN 0.241 nan 8.230 nan 0.000 0.435 68 E N 0.014 120.211 120.200 -0.006 0.000 2.219 68 E HA -0.272 4.078 4.350 0.000 0.000 0.198 68 E C 2.172 178.765 176.600 -0.013 0.000 0.998 68 E CA 0.967 57.363 56.400 -0.007 0.000 0.818 68 E CB -0.083 29.613 29.700 -0.007 0.000 0.741 68 E HN 0.231 nan 8.360 nan 0.000 0.477 69 R N 1.152 121.641 120.500 -0.018 0.000 2.064 69 R HA -0.066 4.274 4.340 0.000 0.000 0.228 69 R C 2.151 178.438 176.300 -0.022 0.000 1.144 69 R CA 1.772 57.857 56.100 -0.026 0.000 0.932 69 R CB -0.876 29.400 30.300 -0.039 0.000 0.833 69 R HN 0.136 nan 8.270 nan 0.000 0.429 70 A N 0.847 123.655 122.820 -0.019 0.000 1.892 70 A HA -0.161 4.159 4.320 0.000 0.000 0.218 70 A C 2.326 179.904 177.584 -0.011 0.000 1.188 70 A CA 1.839 53.867 52.037 -0.015 0.000 0.631 70 A CB -0.896 18.098 19.000 -0.010 0.000 0.822 70 A HN 0.369 nan 8.150 nan 0.000 0.447 71 L N -0.363 120.855 121.223 -0.009 0.000 2.013 71 L HA -0.243 4.097 4.340 0.000 0.000 0.212 71 L C 1.776 178.641 176.870 -0.008 0.000 1.073 71 L CA 1.708 56.544 54.840 -0.007 0.000 0.753 71 L CB -0.914 41.142 42.059 -0.005 0.000 0.890 71 L HN 0.364 nan 8.230 nan 0.000 0.432 72 D N 0.151 120.545 120.400 -0.010 0.000 2.411 72 D HA -0.077 4.563 4.640 0.000 0.000 0.226 72 D C 0.275 176.569 176.300 -0.011 0.000 0.988 72 D CA 0.836 54.829 54.000 -0.011 0.000 0.938 72 D CB -0.050 40.742 40.800 -0.013 0.000 0.883 72 D HN 0.450 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 53.994 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