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 2qex_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 0.000 176.056 176.117 -0.102 0.000 1.063 12 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 12 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 13 P HA 0.038 nan 4.420 nan 0.000 0.263 13 P C 0.653 177.812 177.300 -0.233 0.000 1.175 13 P CA 0.466 63.481 63.100 -0.142 0.000 0.761 13 P CB 0.802 32.387 31.700 -0.192 0.000 0.794 14 E N 2.257 122.414 120.200 -0.071 0.000 2.150 14 E HA -0.143 4.207 4.350 0.000 0.000 0.193 14 E C 1.617 178.202 176.600 -0.025 0.000 0.985 14 E CA 0.992 57.367 56.400 -0.041 0.000 0.814 14 E CB -0.378 29.342 29.700 0.033 0.000 0.752 14 E HN 0.693 nan 8.360 nan 0.000 0.466 15 W N 1.817 123.117 121.300 -0.000 0.000 2.392 15 W HA -0.095 4.565 4.660 -0.000 0.000 0.279 15 W C 1.042 177.561 176.519 -0.000 0.000 1.225 15 W CA 0.655 58.000 57.345 -0.000 0.000 1.233 15 W CB -0.444 29.016 29.460 -0.000 0.000 1.122 15 W HN -0.022 nan 8.180 nan 0.000 0.561 16 K N 0.914 120.771 120.400 -0.905 0.000 2.062 16 K HA -0.144 4.176 4.320 0.000 0.000 0.205 16 K C 2.292 178.692 176.600 -0.334 0.000 1.051 16 K CA 1.843 57.615 56.287 -0.857 0.000 0.941 16 K CB -0.361 31.570 32.500 -0.949 0.000 0.719 16 K HN 0.218 nan 8.250 nan 0.000 0.440 17 Q N 0.651 120.306 119.800 -0.242 0.000 2.224 17 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 17 Q C 1.713 177.678 176.000 -0.057 0.000 0.970 17 Q CA 1.157 56.886 55.803 -0.123 0.000 0.865 17 Q CB 0.110 28.792 28.738 -0.095 0.000 0.922 17 Q HN 0.360 nan 8.270 nan 0.000 0.445 18 E N 0.430 120.618 120.200 -0.021 0.000 2.152 18 E HA -0.192 4.158 4.350 0.000 0.000 0.192 18 E C 1.742 178.366 176.600 0.040 0.000 0.983 18 E CA 0.902 57.320 56.400 0.030 0.000 0.818 18 E CB 0.165 29.913 29.700 0.080 0.000 0.758 18 E HN 0.254 nan 8.360 nan 0.000 0.467 19 E N 0.577 120.806 120.200 0.048 0.000 2.076 19 E HA -0.104 4.246 4.350 0.000 0.000 0.190 19 E C 1.974 178.582 176.600 0.015 0.000 0.979 19 E CA 0.591 57.028 56.400 0.062 0.000 0.807 19 E CB 0.086 29.859 29.700 0.122 0.000 0.761 19 E HN -0.037 nan 8.360 nan 0.000 0.454 20 V N 1.719 121.617 119.914 -0.026 0.000 2.380 20 V HA -0.273 3.847 4.120 0.000 0.000 0.251 20 V C 1.572 177.657 176.094 -0.016 0.000 1.063 20 V CA 2.214 64.494 62.300 -0.033 0.000 1.055 20 V CB -0.522 31.264 31.823 -0.060 0.000 0.657 20 V HN 0.344 nan 8.190 nan 0.000 0.455 21 D N 0.179 120.573 120.400 -0.010 0.000 2.137 21 D HA -0.016 4.624 4.640 0.000 0.000 0.202 21 D C 2.245 178.549 176.300 0.006 0.000 0.970 21 D CA 1.457 55.455 54.000 -0.003 0.000 0.837 21 D CB -0.309 40.490 40.800 -0.002 0.000 0.981 21 D HN 0.432 nan 8.370 nan 0.000 0.475 22 A N 0.770 123.599 122.820 0.015 0.000 2.019 22 A HA -0.117 4.203 4.320 0.000 0.000 0.219 22 A C 2.291 179.885 177.584 0.017 0.000 1.164 22 A CA 0.817 52.866 52.037 0.020 0.000 0.644 22 A CB -0.601 18.419 19.000 0.033 0.000 0.805 22 A HN 0.195 nan 8.150 nan 0.000 0.449 23 I N -0.859 119.720 120.570 0.015 0.000 2.277 23 I HA -0.139 4.031 4.170 0.000 0.000 0.243 23 I C 2.202 178.323 176.117 0.007 0.000 1.094 23 I CA 0.790 62.097 61.300 0.013 0.000 1.393 23 I CB -0.359 37.647 38.000 0.011 0.000 1.078 23 I HN 0.106 nan 8.210 nan 0.000 0.417 24 V N 0.966 120.882 119.914 0.003 0.000 2.490 24 V HA -0.281 3.839 4.120 0.000 0.000 0.250 24 V C 2.443 178.538 176.094 0.002 0.000 1.061 24 V CA 1.911 64.211 62.300 0.000 0.000 1.064 24 V CB -0.684 31.137 31.823 -0.003 0.000 0.670 24 V HN 0.471 nan 8.190 nan 0.000 0.461 25 E N -0.156 120.047 120.200 0.005 0.000 2.047 25 E HA -0.212 4.138 4.350 0.000 0.000 0.191 25 E C 2.270 178.873 176.600 0.006 0.000 0.987 25 E CA 1.438 57.842 56.400 0.005 0.000 0.799 25 E CB -0.112 29.593 29.700 0.008 0.000 0.752 25 E HN 0.533 nan 8.360 nan 0.000 0.449 26 M N 0.148 119.752 119.600 0.008 0.000 2.254 26 M HA -0.067 4.413 4.480 0.000 0.000 0.265 26 M C 2.199 178.502 176.300 0.006 0.000 1.066 26 M CA 0.868 56.173 55.300 0.008 0.000 1.123 26 M CB -0.008 32.598 32.600 0.010 0.000 1.388 26 M HN 0.202 nan 8.290 nan 0.000 0.425 27 I N 0.138 120.711 120.570 0.005 0.000 2.286 27 I HA -0.276 3.894 4.170 0.000 0.000 0.248 27 I C 2.167 178.286 176.117 0.003 0.000 1.115 27 I CA 1.388 62.690 61.300 0.004 0.000 1.392 27 I CB -0.321 37.681 38.000 0.002 0.000 1.065 27 I HN 0.361 nan 8.210 nan 0.000 0.418 28 E N 0.585 120.786 120.200 0.003 0.000 2.006 28 E HA -0.127 4.223 4.350 0.000 0.000 0.192 28 E C 1.374 177.975 176.600 0.002 0.000 0.993 28 E CA 1.320 57.721 56.400 0.002 0.000 0.808 28 E CB -0.078 29.623 29.700 0.002 0.000 0.764 28 E HN 0.489 nan 8.360 nan 0.000 0.449 64 N N -0.020 118.697 118.700 0.029 0.000 2.120 64 N HA -0.173 4.567 4.740 0.000 0.000 0.188 64 N C 1.294 176.810 175.510 0.010 0.000 1.024 64 N CA 2.001 55.062 53.050 0.018 0.000 0.852 64 N CB -0.004 38.492 38.487 0.015 0.000 1.003 64 N HN 0.625 nan 8.380 nan 0.000 0.424 65 T N 0.266 114.825 114.554 0.009 0.000 2.833 65 T HA -0.064 4.286 4.350 0.000 0.000 0.269 65 T C 1.921 176.613 174.700 -0.014 0.000 1.054 65 T CA 0.795 62.893 62.100 -0.004 0.000 1.135 65 T CB -0.449 68.415 68.868 -0.007 0.000 0.869 65 T HN 0.155 nan 8.240 nan 0.000 0.466 66 L N -0.049 121.169 121.223 -0.009 0.000 2.313 66 L HA 0.208 4.548 4.340 0.000 0.000 0.214 66 L C 2.560 179.426 176.870 -0.008 0.000 1.119 66 L CA 0.564 55.392 54.840 -0.019 0.000 0.809 66 L CB -0.508 41.545 42.059 -0.010 0.000 0.933 66 L HN 0.258 nan 8.230 nan 0.000 0.449 67 L N -0.609 120.615 121.223 0.002 0.000 2.131 67 L HA -0.095 4.245 4.340 0.000 0.000 0.206 67 L C 2.375 179.244 176.870 -0.002 0.000 1.087 67 L CA 0.949 55.791 54.840 0.004 0.000 0.767 67 L CB -0.422 41.642 42.059 0.009 0.000 0.917 67 L HN 0.247 nan 8.230 nan 0.000 0.441 68 E N 0.190 120.387 120.200 -0.004 0.000 2.077 68 E HA -0.248 4.102 4.350 0.000 0.000 0.193 68 E C 2.249 178.842 176.600 -0.011 0.000 0.989 68 E CA 0.967 57.363 56.400 -0.006 0.000 0.800 68 E CB -0.011 29.685 29.700 -0.007 0.000 0.746 68 E HN 0.193 nan 8.360 nan 0.000 0.452 69 R N 0.870 121.360 120.500 -0.016 0.000 2.083 69 R HA -0.112 4.228 4.340 0.000 0.000 0.237 69 R C 2.082 178.371 176.300 -0.018 0.000 1.137 69 R CA 1.610 57.697 56.100 -0.022 0.000 0.951 69 R CB -0.608 29.671 30.300 -0.035 0.000 0.851 69 R HN 0.177 nan 8.270 nan 0.000 0.434 70 A N -0.087 122.724 122.820 -0.014 0.000 2.019 70 A HA -0.071 4.249 4.320 0.000 0.000 0.219 70 A C 2.082 179.662 177.584 -0.007 0.000 1.164 70 A CA 1.189 53.221 52.037 -0.010 0.000 0.644 70 A CB -0.459 18.539 19.000 -0.005 0.000 0.805 70 A HN 0.317 nan 8.150 nan 0.000 0.449 71 L N -0.994 120.226 121.223 -0.006 0.000 2.095 71 L HA -0.079 4.261 4.340 0.000 0.000 0.204 71 L C 1.776 178.642 176.870 -0.006 0.000 1.080 71 L CA 0.977 55.814 54.840 -0.005 0.000 0.759 71 L CB -0.613 41.444 42.059 -0.003 0.000 0.914 71 L HN 0.251 nan 8.230 nan 0.000 0.439 72 D N 0.196 120.591 120.400 -0.009 0.000 2.263 72 D HA -0.091 4.549 4.640 0.000 0.000 0.208 72 D C 0.386 176.681 176.300 -0.009 0.000 0.971 72 D CA 0.999 54.993 54.000 -0.009 0.000 0.867 72 D CB -0.021 40.772 40.800 -0.012 0.000 0.929 72 D HN 0.360 nan 8.370 nan 0.000 0.492 73 D N 0.000 120.394 120.400 -0.010 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 -0.009 0.000 0.000 73 D CB 0.000 40.794 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000