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 1b9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.151 45.100 0.086 0.000 0.502 2 I N 0.248 120.611 120.570 -0.346 0.000 2.286 2 I HA -0.117 4.054 4.170 0.002 0.000 0.248 2 I C 2.503 178.486 176.117 -0.223 0.000 1.115 2 I CA 1.597 62.545 61.300 -0.587 0.000 1.392 2 I CB -0.046 37.340 38.000 -1.022 0.000 1.065 2 I HN 0.286 nan 8.210 nan 0.000 0.418 3 V N 1.787 121.607 119.914 -0.156 0.000 2.261 3 V HA -0.291 3.830 4.120 0.002 0.000 0.246 3 V C 2.489 178.558 176.094 -0.043 0.000 1.047 3 V CA 2.311 64.560 62.300 -0.084 0.000 1.015 3 V CB -1.260 30.526 31.823 -0.062 0.000 0.642 3 V HN 0.635 nan 8.190 nan 0.000 0.446 4 E N 0.656 120.842 120.200 -0.023 0.000 2.107 4 E HA -0.228 4.123 4.350 0.002 0.000 0.191 4 E C 2.048 178.658 176.600 0.017 0.000 0.982 4 E CA 1.499 57.900 56.400 0.001 0.000 0.809 4 E CB -0.551 29.156 29.700 0.011 0.000 0.756 4 E HN 0.634 nan 8.360 nan 0.000 0.459 5 Q N -0.512 119.310 119.800 0.036 0.000 2.123 5 Q HA -0.026 4.315 4.340 0.002 0.000 0.199 5 Q C 1.866 177.895 176.000 0.048 0.000 0.966 5 Q CA 1.632 57.476 55.803 0.067 0.000 0.845 5 Q CB 0.020 28.849 28.738 0.151 0.000 0.907 5 Q HN 0.450 nan 8.270 nan 0.000 0.439 6 c N -1.743 116.870 118.600 0.020 0.000 2.820 6 c HA 0.127 4.699 4.570 0.002 0.000 0.323 6 c C 2.609 176.696 174.090 -0.006 0.000 1.279 6 c CA -0.641 55.693 56.329 0.009 0.000 1.790 6 c CB -0.455 42.053 42.510 -0.003 0.000 2.328 6 c HN 0.653 nan 8.230 nan 0.000 0.579 7 C N 0.653 119.943 119.300 -0.016 0.000 2.543 7 C HA 0.038 4.499 4.460 0.002 0.000 0.289 7 C C 2.859 177.844 174.990 -0.008 0.000 1.368 7 C CA 1.499 60.507 59.018 -0.016 0.000 1.778 7 C CB -1.077 26.648 27.740 -0.025 0.000 2.155 7 C HN 0.574 nan 8.230 nan 0.000 0.529 8 T N -0.054 114.496 114.554 -0.006 0.000 2.857 8 T HA 0.034 4.385 4.350 0.002 0.000 0.266 8 T C 1.015 175.717 174.700 0.004 0.000 1.048 8 T CA 1.441 63.541 62.100 -0.001 0.000 1.139 8 T CB -0.140 68.728 68.868 0.000 0.000 0.874 8 T HN 0.538 nan 8.240 nan 0.000 0.455 9 S N -0.997 114.708 115.700 0.008 0.000 2.823 9 S HA 0.710 5.182 4.470 0.002 0.000 0.316 9 S C -1.171 173.436 174.600 0.013 0.000 1.116 9 S CA -0.919 57.288 58.200 0.012 0.000 0.911 9 S CB 0.705 63.917 63.200 0.019 0.000 1.276 9 S HN 0.198 nan 8.310 nan 0.000 0.565 10 I N 1.755 122.334 120.570 0.015 0.000 2.441 10 I HA 0.419 4.591 4.170 0.002 0.000 0.295 10 I C -0.223 175.909 176.117 0.024 0.000 0.994 10 I CA -0.786 60.523 61.300 0.015 0.000 1.144 10 I CB 1.455 39.459 38.000 0.007 0.000 1.314 10 I HN 0.746 nan 8.210 nan 0.000 0.445 11 c N 2.796 121.414 118.600 0.030 0.000 2.470 11 c HA 0.839 5.410 4.570 0.002 0.000 0.341 11 c C 0.687 174.794 174.090 0.028 0.000 1.190 11 c CA -0.690 55.666 56.329 0.046 0.000 1.904 11 c CB 0.951 43.512 42.510 0.084 0.000 2.354 11 c HN 0.841 nan 8.230 nan 0.000 0.509 12 S N 1.743 117.458 115.700 0.025 0.000 2.681 12 S HA 0.335 4.807 4.470 0.002 0.000 0.270 12 S C 0.878 175.470 174.600 -0.013 0.000 1.209 12 S CA -0.744 57.446 58.200 -0.017 0.000 0.988 12 S CB 0.525 63.706 63.200 -0.031 0.000 1.006 12 S HN 0.959 nan 8.310 nan 0.000 0.558 13 L N -0.236 120.931 121.223 -0.093 0.000 2.042 13 L HA -0.117 4.224 4.340 0.002 0.000 0.210 13 L C 1.998 178.916 176.870 0.079 0.000 1.076 13 L CA 1.895 56.697 54.840 -0.063 0.000 0.749 13 L CB -0.601 41.347 42.059 -0.185 0.000 0.893 13 L HN 0.762 nan 8.230 nan 0.000 0.432 14 Y N 0.306 120.613 120.300 0.011 0.000 2.293 14 Y HA -0.193 4.358 4.550 0.001 0.000 0.291 14 Y C 2.757 178.647 175.900 -0.015 0.000 1.137 14 Y CA 0.693 58.791 58.100 -0.004 0.000 1.202 14 Y CB -0.779 37.674 38.460 -0.011 0.000 0.990 14 Y HN 0.364 nan 8.280 nan 0.000 0.537 15 Q N -0.560 119.335 119.800 0.158 0.000 2.123 15 Q HA -0.117 4.224 4.340 0.002 0.000 0.199 15 Q C 2.334 178.414 176.000 0.133 0.000 0.966 15 Q CA 0.878 56.733 55.803 0.087 0.000 0.845 15 Q CB -0.186 28.614 28.738 0.103 0.000 0.907 15 Q HN 0.446 nan 8.270 nan 0.000 0.439 16 L N 0.655 121.990 121.223 0.186 0.000 2.027 16 L HA -0.181 4.160 4.340 0.002 0.000 0.206 16 L C 1.959 178.960 176.870 0.218 0.000 1.074 16 L CA 1.337 56.326 54.840 0.248 0.000 0.745 16 L CB -0.064 42.081 42.059 0.145 0.000 0.898 16 L HN 0.259 nan 8.230 nan 0.000 0.433 17 E N -0.364 119.924 120.200 0.148 0.000 2.265 17 E HA -0.244 4.108 4.350 0.002 0.000 0.196 17 E C 1.489 178.111 176.600 0.038 0.000 0.996 17 E CA 0.713 57.179 56.400 0.109 0.000 0.832 17 E CB 0.026 29.811 29.700 0.141 0.000 0.756 17 E HN 0.341 nan 8.360 nan 0.000 0.491 18 N N -0.610 118.065 118.700 -0.041 0.000 2.512 18 N HA -0.114 4.627 4.740 0.002 0.000 0.183 18 N C 0.206 175.555 175.510 -0.268 0.000 1.073 18 N CA 0.750 53.682 53.050 -0.198 0.000 0.911 18 N CB 0.123 38.420 38.487 -0.316 0.000 0.964 18 N HN 0.207 nan 8.380 nan 0.000 0.447 19 Y N -1.085 119.228 120.300 0.021 0.000 2.468 19 Y HA 0.304 4.855 4.550 0.002 0.000 0.268 19 Y C 0.815 176.722 175.900 0.012 0.000 1.177 19 Y CA -0.717 57.391 58.100 0.015 0.000 1.265 19 Y CB -0.305 38.164 38.460 0.015 0.000 1.103 19 Y HN -0.034 nan 8.280 nan 0.000 0.522 20 C N 0.650 120.019 119.300 0.115 0.000 2.580 20 C HA 0.169 4.630 4.460 0.002 0.000 0.371 20 C C 1.115 176.134 174.990 0.048 0.000 1.308 20 C CA -0.772 58.291 59.018 0.075 0.000 2.428 20 C CB 0.035 27.807 27.740 0.053 0.000 2.529 20 C HN 0.444 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.065 53.050 0.025 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667