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 3ccq_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 0.000 176.070 176.117 -0.079 0.000 1.063 12 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 12 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 13 P HA 0.043 nan 4.420 nan 0.000 0.263 13 P C 0.916 178.128 177.300 -0.148 0.000 1.175 13 P CA 0.398 63.467 63.100 -0.050 0.000 0.761 13 P CB 0.841 32.543 31.700 0.004 0.000 0.794 14 E N 2.201 122.403 120.200 0.002 0.000 2.085 14 E HA -0.187 4.163 4.350 0.000 0.000 0.194 14 E C 1.747 178.341 176.600 -0.009 0.000 0.994 14 E CA 1.193 57.594 56.400 0.002 0.000 0.801 14 E CB -0.334 29.404 29.700 0.065 0.000 0.743 14 E HN 0.720 nan 8.360 nan 0.000 0.453 15 W N 1.909 123.209 121.300 -0.000 0.000 2.364 15 W HA -0.165 4.495 4.660 -0.000 0.000 0.281 15 W C 1.190 177.709 176.519 -0.000 0.000 1.219 15 W CA 0.747 58.092 57.345 -0.000 0.000 1.220 15 W CB -0.522 28.938 29.460 -0.000 0.000 1.127 15 W HN -0.051 nan 8.180 nan 0.000 0.556 16 K N 0.707 120.509 120.400 -0.996 0.000 2.062 16 K HA -0.124 4.196 4.320 0.000 0.000 0.205 16 K C 2.379 178.750 176.600 -0.382 0.000 1.051 16 K CA 1.712 57.446 56.287 -0.922 0.000 0.941 16 K CB -0.295 31.621 32.500 -0.974 0.000 0.719 16 K HN 0.221 nan 8.250 nan 0.000 0.440 17 Q N 0.688 120.330 119.800 -0.264 0.000 2.079 17 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 17 Q C 1.779 177.731 176.000 -0.080 0.000 0.974 17 Q CA 1.278 56.998 55.803 -0.139 0.000 0.840 17 Q CB 0.068 28.747 28.738 -0.098 0.000 0.898 17 Q HN 0.354 nan 8.270 nan 0.000 0.430 18 E N 0.468 120.639 120.200 -0.047 0.000 2.150 18 E HA -0.202 4.148 4.350 0.000 0.000 0.193 18 E C 1.792 178.400 176.600 0.013 0.000 0.985 18 E CA 0.884 57.287 56.400 0.005 0.000 0.814 18 E CB 0.122 29.852 29.700 0.050 0.000 0.752 18 E HN 0.225 nan 8.360 nan 0.000 0.466 19 E N 0.739 120.942 120.200 0.005 0.000 2.072 19 E HA -0.126 4.224 4.350 0.000 0.000 0.190 19 E C 1.990 178.584 176.600 -0.009 0.000 0.982 19 E CA 0.802 57.217 56.400 0.026 0.000 0.803 19 E CB -0.072 29.657 29.700 0.048 0.000 0.755 19 E HN -0.006 nan 8.360 nan 0.000 0.453 20 V N 1.783 121.668 119.914 -0.049 0.000 2.324 20 V HA -0.295 3.825 4.120 0.000 0.000 0.250 20 V C 1.758 177.838 176.094 -0.024 0.000 1.060 20 V CA 2.243 64.516 62.300 -0.045 0.000 1.042 20 V CB -0.641 31.142 31.823 -0.066 0.000 0.650 20 V HN 0.332 nan 8.190 nan 0.000 0.450 21 D N 0.437 120.825 120.400 -0.020 0.000 2.097 21 D HA -0.113 4.527 4.640 0.000 0.000 0.197 21 D C 2.267 178.567 176.300 -0.000 0.000 0.984 21 D CA 1.680 55.674 54.000 -0.010 0.000 0.826 21 D CB -0.388 40.408 40.800 -0.007 0.000 0.973 21 D HN 0.454 nan 8.370 nan 0.000 0.460 22 A N 0.819 123.643 122.820 0.007 0.000 1.978 22 A HA -0.145 4.175 4.320 0.000 0.000 0.220 22 A C 2.365 179.956 177.584 0.011 0.000 1.170 22 A CA 0.945 52.990 52.037 0.014 0.000 0.636 22 A CB -0.656 18.360 19.000 0.026 0.000 0.810 22 A HN 0.209 nan 8.150 nan 0.000 0.448 23 I N -0.666 119.909 120.570 0.007 0.000 2.233 23 I HA -0.152 4.018 4.170 0.000 0.000 0.243 23 I C 2.193 178.310 176.117 0.001 0.000 1.093 23 I CA 0.899 62.202 61.300 0.005 0.000 1.380 23 I CB -0.383 37.618 38.000 0.002 0.000 1.067 23 I HN 0.114 nan 8.210 nan 0.000 0.413 24 V N 0.928 120.841 119.914 -0.003 0.000 2.594 24 V HA -0.267 3.853 4.120 0.000 0.000 0.253 24 V C 2.422 178.515 176.094 -0.001 0.000 1.069 24 V CA 1.844 64.141 62.300 -0.004 0.000 1.082 24 V CB -0.721 31.098 31.823 -0.008 0.000 0.680 24 V HN 0.479 nan 8.190 nan 0.000 0.469 25 E N 0.211 120.412 120.200 0.001 0.000 2.028 25 E HA -0.150 4.200 4.350 0.000 0.000 0.191 25 E C 1.918 178.520 176.600 0.003 0.000 0.988 25 E CA 1.068 57.470 56.400 0.002 0.000 0.799 25 E CB -0.094 29.608 29.700 0.005 0.000 0.755 25 E HN 0.515 nan 8.360 nan 0.000 0.447 26 M N 0.620 120.223 119.600 0.005 0.000 2.704 26 M HA 0.094 4.574 4.480 0.000 0.000 0.215 26 M C 1.071 177.374 176.300 0.004 0.000 1.156 26 M CA 0.371 55.674 55.300 0.005 0.000 1.002 26 M CB 0.321 32.925 32.600 0.008 0.000 1.781 26 M HN 0.221 nan 8.290 nan 0.000 0.486 27 I N -1.202 119.369 120.570 0.002 0.000 3.883 27 I HA -0.032 4.138 4.170 0.000 0.000 0.305 27 I C 1.741 177.859 176.117 0.001 0.000 1.247 27 I CA 0.378 61.679 61.300 0.001 0.000 1.350 27 I CB 0.357 38.357 38.000 -0.000 0.000 1.194 27 I HN 0.256 nan 8.210 nan 0.000 0.441 28 E N 0.840 121.041 120.200 0.000 0.000 2.158 28 E HA -0.042 4.308 4.350 0.000 0.000 0.191 28 E C 0.898 177.499 176.600 0.001 0.000 0.982 28 E CA 0.760 57.160 56.400 0.000 0.000 0.823 28 E CB 0.243 29.943 29.700 -0.000 0.000 0.766 28 E HN 0.416 nan 8.360 nan 0.000 0.468 64 N N -0.031 118.682 118.700 0.020 0.000 2.272 64 N HA -0.176 4.564 4.740 0.000 0.000 0.185 64 N C 1.150 176.661 175.510 0.003 0.000 1.014 64 N CA 1.822 54.879 53.050 0.011 0.000 0.870 64 N CB 0.052 38.545 38.487 0.011 0.000 0.975 64 N HN 0.607 nan 8.380 nan 0.000 0.433 65 T N -0.318 114.237 114.554 0.001 0.000 2.896 65 T HA 0.032 4.382 4.350 0.000 0.000 0.263 65 T C 1.899 176.584 174.700 -0.023 0.000 1.050 65 T CA 0.501 62.595 62.100 -0.011 0.000 1.140 65 T CB -0.339 68.520 68.868 -0.014 0.000 0.877 65 T HN 0.124 nan 8.240 nan 0.000 0.457 66 L N 0.183 121.392 121.223 -0.024 0.000 2.395 66 L HA 0.203 4.543 4.340 0.000 0.000 0.218 66 L C 2.497 179.354 176.870 -0.021 0.000 1.130 66 L CA 0.497 55.315 54.840 -0.037 0.000 0.826 66 L CB -0.519 41.515 42.059 -0.041 0.000 0.941 66 L HN 0.257 nan 8.230 nan 0.000 0.451 67 L N -0.535 120.683 121.223 -0.009 0.000 2.068 67 L HA -0.122 4.218 4.340 0.000 0.000 0.204 67 L C 2.410 179.275 176.870 -0.008 0.000 1.076 67 L CA 1.158 55.996 54.840 -0.004 0.000 0.753 67 L CB -0.427 41.633 42.059 0.002 0.000 0.910 67 L HN 0.244 nan 8.230 nan 0.000 0.439 68 E N 0.031 120.226 120.200 -0.010 0.000 2.077 68 E HA -0.261 4.089 4.350 0.000 0.000 0.193 68 E C 2.207 178.797 176.600 -0.016 0.000 0.989 68 E CA 0.945 57.339 56.400 -0.011 0.000 0.800 68 E CB -0.047 29.647 29.700 -0.010 0.000 0.746 68 E HN 0.186 nan 8.360 nan 0.000 0.452 69 R N 1.063 121.549 120.500 -0.022 0.000 2.096 69 R HA -0.149 4.191 4.340 0.000 0.000 0.240 69 R C 2.072 178.357 176.300 -0.025 0.000 1.139 69 R CA 1.775 57.857 56.100 -0.029 0.000 0.952 69 R CB -0.649 29.625 30.300 -0.044 0.000 0.854 69 R HN 0.182 nan 8.270 nan 0.000 0.436 70 A N -0.179 122.628 122.820 -0.022 0.000 1.969 70 A HA -0.043 4.277 4.320 0.000 0.000 0.218 70 A C 2.175 179.752 177.584 -0.012 0.000 1.169 70 A CA 1.229 53.255 52.037 -0.017 0.000 0.635 70 A CB -0.426 18.566 19.000 -0.013 0.000 0.810 70 A HN 0.334 nan 8.150 nan 0.000 0.445 71 L N -0.765 120.452 121.223 -0.011 0.000 2.068 71 L HA -0.110 4.230 4.340 0.000 0.000 0.204 71 L C 1.788 178.653 176.870 -0.009 0.000 1.076 71 L CA 1.057 55.892 54.840 -0.008 0.000 0.753 71 L CB -0.706 41.349 42.059 -0.006 0.000 0.910 71 L HN 0.192 nan 8.230 nan 0.000 0.439 72 D N 0.384 120.778 120.400 -0.011 0.000 2.280 72 D HA -0.122 4.518 4.640 0.000 0.000 0.206 72 D C 0.342 176.635 176.300 -0.011 0.000 0.988 72 D CA 1.012 55.005 54.000 -0.011 0.000 0.886 72 D CB -0.212 40.580 40.800 -0.014 0.000 0.914 72 D HN 0.507 nan 8.370 nan 0.000 0.473 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