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 1ic9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKYEYTIXSY TFRGPGcPTL KPXITVRcE 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 S HA 0.000 4.483 4.470 0.022 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 K N 1.581 122.023 120.400 0.069 0.000 2.501 2 K HA 0.780 5.308 4.320 0.146 -0.120 0.252 2 K C -1.336 175.394 176.600 0.216 0.000 0.934 2 K CA -1.473 54.904 56.287 0.149 0.000 0.797 2 K CB 2.617 35.212 32.500 0.159 0.000 1.270 2 K HN -0.079 8.208 8.250 0.062 0.000 0.431 3 Y N -0.403 119.928 120.300 0.052 0.000 2.335 3 Y HA 0.064 4.813 4.550 0.059 -0.163 0.331 3 Y C -1.295 174.703 175.900 0.165 0.000 1.094 3 Y CA -4.279 53.867 58.100 0.077 0.000 1.253 3 Y CB 0.719 39.183 38.460 0.007 0.000 1.203 3 Y HN -0.130 8.522 8.280 0.620 0.000 0.508 4 E N 5.686 126.020 120.200 0.223 0.000 2.070 4 E HA 0.234 4.638 4.350 0.089 0.000 0.261 4 E C -1.892 174.788 176.600 0.134 0.000 0.926 4 E CA -1.702 54.769 56.400 0.119 0.000 0.760 4 E CB 1.459 31.203 29.700 0.073 0.000 1.133 4 E HN -0.083 8.417 8.360 0.234 0.000 0.420 5 Y N 6.355 126.589 120.300 -0.110 0.000 2.686 5 Y HA 0.455 4.998 4.550 -0.012 0.000 0.331 5 Y C -1.672 174.198 175.900 -0.050 0.000 0.996 5 Y CA -3.141 54.916 58.100 -0.072 0.000 1.293 5 Y CB -0.076 38.298 38.460 -0.143 0.000 1.092 5 Y HN -0.364 7.981 8.280 0.109 0.000 0.524 6 T N 4.957 119.443 114.554 -0.112 0.000 2.780 6 T HA 0.117 4.372 4.350 -0.367 -0.125 0.294 6 T C -0.755 173.889 174.700 -0.094 0.000 0.949 6 T CA -0.717 61.266 62.100 -0.195 0.000 1.074 6 T CB 0.660 69.448 68.868 -0.133 0.000 0.910 6 T HN -0.117 8.117 8.240 -0.009 0.000 0.501 10 Y N 6.057 126.185 120.300 -0.288 0.000 2.595 10 Y HA 0.070 4.401 4.550 -0.366 0.000 0.347 10 Y C -1.426 174.031 175.900 -0.738 0.000 1.025 10 Y CA -0.552 57.271 58.100 -0.462 0.000 1.295 10 Y CB 0.446 38.627 38.460 -0.466 0.000 1.147 10 Y HN -0.413 7.734 8.280 -0.051 0.102 0.515 11 T N 9.314 123.412 114.554 -0.760 0.000 2.869 11 T HA -0.010 4.151 4.350 -0.531 -0.129 0.295 11 T C -0.726 173.559 174.700 -0.691 0.000 0.987 11 T CA 0.620 62.362 62.100 -0.597 0.000 1.109 11 T CB 0.473 69.133 68.868 -0.347 0.000 0.932 11 T HN 0.159 7.979 8.240 -0.699 0.000 0.518 12 F N 4.520 124.223 119.950 -0.412 0.000 2.561 12 F HA 0.273 4.691 4.527 -0.181 0.000 0.313 12 F C -1.557 174.116 175.800 -0.212 0.000 1.126 12 F CA -1.375 56.441 58.000 -0.306 0.000 0.918 12 F CB 3.648 42.466 39.000 -0.304 0.000 1.199 12 F HN -0.216 7.795 8.300 -0.481 0.000 0.444 13 R N 2.042 122.610 120.500 0.113 0.000 2.476 13 R HA 0.802 5.388 4.340 0.114 -0.177 0.305 13 R C -0.714 175.710 176.300 0.206 0.000 0.965 13 R CA -1.094 55.081 56.100 0.125 0.000 0.867 13 R CB 2.799 33.147 30.300 0.080 0.000 1.176 13 R HN 0.312 8.653 8.270 0.117 0.000 0.447 14 G N 2.874 111.890 108.800 0.359 0.000 2.871 14 G HA2 0.533 4.621 3.960 0.213 0.000 0.282 14 G HA3 0.533 4.727 3.960 0.390 0.000 0.282 14 G C -3.199 171.872 174.900 0.284 0.000 1.212 14 G CA 0.389 45.694 45.100 0.343 0.000 0.812 14 G HN -0.137 8.440 8.290 0.478 0.000 0.547 15 P HA 0.531 5.139 4.420 0.028 -0.172 0.253 15 P C -1.434 175.781 177.300 -0.141 0.000 1.863 15 P CA -1.184 61.919 63.100 0.004 0.000 1.145 15 P CB 0.250 31.959 31.700 0.015 0.000 1.666 16 G N -1.457 107.122 108.800 -0.369 0.000 2.660 16 G HA2 0.148 3.875 3.960 -0.388 0.000 0.294 16 G HA3 0.148 3.600 3.960 -0.847 0.000 0.294 16 G C -2.559 171.811 174.900 -0.884 0.000 1.369 16 G CA -0.475 44.229 45.100 -0.660 0.000 0.912 16 G HN -0.884 7.148 8.290 -0.279 0.091 0.479 17 c N 1.827 120.090 118.600 -0.562 0.000 3.418 17 c HA 0.445 4.768 4.570 -0.413 0.000 0.238 17 c C -2.133 171.807 174.090 -0.249 0.000 1.205 17 c CA -3.101 53.013 56.329 -0.357 0.000 1.376 17 c CB -1.010 41.405 42.510 -0.157 0.000 1.826 17 c HN 0.229 8.198 8.230 -0.435 0.000 0.513 18 P HA 0.232 4.584 4.420 -0.113 0.000 0.278 18 P C -1.069 176.198 177.300 -0.054 0.000 1.258 18 P CA -0.539 62.485 63.100 -0.127 0.000 0.811 18 P CB 0.947 32.571 31.700 -0.127 0.000 1.063 19 T N 0.272 114.809 114.554 -0.030 0.000 2.907 19 T HA 0.014 4.369 4.350 0.008 0.000 0.298 19 T C 0.053 174.763 174.700 0.017 0.000 1.017 19 T CA 0.455 62.554 62.100 -0.001 0.000 1.118 19 T CB 0.591 69.458 68.868 -0.002 0.000 0.948 19 T HN -0.039 8.178 8.240 -0.039 0.000 0.531 20 L N 3.910 125.156 121.223 0.038 0.000 2.434 20 L HA 0.182 4.556 4.340 0.056 0.000 0.260 20 L C -0.678 176.227 176.870 0.058 0.000 0.983 20 L CA -0.945 53.932 54.840 0.062 0.000 0.820 20 L CB 3.151 45.273 42.059 0.104 0.000 1.361 20 L HN -0.123 8.130 8.230 0.037 0.000 0.410 21 K N 2.357 122.793 120.400 0.059 0.000 2.620 21 K HA -0.116 4.228 4.320 0.039 0.000 0.276 21 K C -0.979 175.650 176.600 0.049 0.000 0.978 21 K CA -0.798 55.519 56.287 0.050 0.000 1.032 21 K CB -1.030 31.502 32.500 0.052 0.000 0.832 21 K HN 0.288 8.575 8.250 0.061 0.000 0.496 25 T N 8.415 123.007 114.554 0.063 0.000 4.058 25 T HA 0.101 4.486 4.350 0.057 0.000 0.252 25 T C -0.884 173.868 174.700 0.087 0.000 1.264 25 T CA -0.851 61.284 62.100 0.058 0.000 1.094 25 T CB -0.596 68.291 68.868 0.032 0.000 1.316 25 T HN 0.495 8.763 8.240 0.047 0.000 0.872 26 V N 5.715 125.702 119.914 0.121 0.000 2.405 26 V HA -0.089 4.313 4.120 0.214 -0.154 0.264 26 V C -1.113 175.057 176.094 0.126 0.000 1.048 26 V CA -0.314 62.087 62.300 0.169 0.000 0.966 26 V CB 0.755 32.698 31.823 0.199 0.000 1.015 26 V HN -0.293 7.789 8.190 0.109 0.173 0.477 27 R N 8.987 129.567 120.500 0.132 0.000 2.407 27 R HA 0.227 4.613 4.340 0.078 0.000 0.298 27 R C -1.527 174.842 176.300 0.115 0.000 1.166 27 R CA -1.539 54.620 56.100 0.097 0.000 1.006 27 R CB 0.468 30.812 30.300 0.073 0.000 1.145 27 R HN -0.231 8.140 8.270 0.170 0.000 0.538 28 c N 6.068 124.726 118.600 0.096 0.000 2.637 28 c HA -0.003 4.642 4.570 0.125 0.000 0.418 28 c C -0.007 174.119 174.090 0.061 0.000 1.319 28 c CA 1.634 58.013 56.329 0.083 0.000 1.949 28 c CB -0.960 41.575 42.510 0.041 0.000 2.639 28 c HN 0.713 8.993 8.230 0.084 0.000 0.594 29 E N 0.000 120.236 120.200 0.061 0.000 0.000 29 E HA 0.000 4.494 4.350 0.046 -0.116 0.000 29 E CA 0.000 56.428 56.400 0.046 0.000 0.000 29 E CB 0.000 29.715 29.700 0.024 0.000 0.000 29 E HN 0.000 8.338 8.360 0.074 0.066 0.000