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 1g0y_1_I DATA FIRST_RESID 1 DATA SEQUENCE ETPFTWEESN AYYWQPYALP L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.051 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 T N 6.116 120.709 114.554 0.065 0.000 3.332 2 T HA 0.433 4.784 4.350 0.000 0.000 0.385 2 T C -2.369 172.409 174.700 0.130 0.000 1.695 2 T CA -1.033 61.118 62.100 0.084 0.000 1.397 2 T CB 0.490 69.405 68.868 0.078 0.000 1.100 2 T HN 0.303 nan 8.240 nan 0.000 0.669 3 P HA 0.222 nan 4.420 nan 0.000 0.271 3 P C -0.160 177.302 177.300 0.270 0.000 1.216 3 P CA -0.598 62.609 63.100 0.179 0.000 0.776 3 P CB 0.653 32.430 31.700 0.128 0.000 0.881 4 F N 2.216 122.216 119.950 0.083 0.000 2.629 4 F HA 0.030 4.557 4.527 0.000 0.000 0.377 4 F C 1.637 177.508 175.800 0.120 0.000 1.101 4 F CA 0.663 58.729 58.000 0.111 0.000 1.301 4 F CB 0.108 39.185 39.000 0.127 0.000 1.062 4 F HN 0.325 nan 8.300 nan 0.000 0.583 5 T N 0.163 114.724 114.554 0.011 0.000 2.923 5 T HA 0.144 4.494 4.350 0.000 0.000 0.281 5 T C 0.643 175.401 174.700 0.097 0.000 0.995 5 T CA -0.627 61.518 62.100 0.076 0.000 0.985 5 T CB 0.778 69.667 68.868 0.036 0.000 1.114 5 T HN 0.660 nan 8.240 nan 0.000 0.548 6 W N 1.091 122.385 121.300 -0.010 0.000 2.418 6 W HA 0.009 4.669 4.660 0.000 0.000 0.292 6 W C 2.596 179.098 176.519 -0.029 0.000 1.213 6 W CA 1.334 58.681 57.345 0.003 0.000 1.283 6 W CB 0.102 29.566 29.460 0.007 0.000 1.119 6 W HN 0.926 nan 8.180 nan 0.000 0.542 7 E N -0.172 120.146 120.200 0.197 0.000 2.110 7 E HA -0.235 4.115 4.350 0.000 0.000 0.193 7 E C 1.501 178.047 176.600 -0.091 0.000 0.988 7 E CA 1.569 58.010 56.400 0.068 0.000 0.804 7 E CB -0.956 28.768 29.700 0.040 0.000 0.745 7 E HN 0.439 nan 8.360 nan 0.000 0.458 8 E N 0.764 120.864 120.200 -0.166 0.000 2.152 8 E HA -0.044 4.306 4.350 0.000 0.000 0.192 8 E C 2.127 178.574 176.600 -0.255 0.000 0.983 8 E CA 0.924 57.114 56.400 -0.350 0.000 0.818 8 E CB 0.120 29.352 29.700 -0.781 0.000 0.758 8 E HN 0.193 nan 8.360 nan 0.000 0.467 9 S N 0.915 116.556 115.700 -0.099 0.000 2.387 9 S HA -0.069 4.401 4.470 0.000 0.000 0.226 9 S C 1.655 176.312 174.600 0.095 0.000 1.026 9 S CA 0.494 58.817 58.200 0.205 0.000 0.972 9 S CB -0.097 63.044 63.200 -0.099 0.000 0.814 9 S HN 0.239 nan 8.310 nan 0.000 0.477 10 N N 1.889 120.520 118.700 -0.115 0.000 2.106 10 N HA 0.020 4.761 4.740 0.000 0.000 0.188 10 N C 1.873 177.311 175.510 -0.120 0.000 1.029 10 N CA 1.313 54.302 53.050 -0.102 0.000 0.848 10 N CB -0.525 37.923 38.487 -0.065 0.000 1.007 10 N HN 0.395 nan 8.380 nan 0.000 0.423 11 A N 0.034 122.673 122.820 -0.301 0.000 1.902 11 A HA -0.119 4.201 4.320 0.000 0.000 0.217 11 A C 1.024 178.195 177.584 -0.689 0.000 1.181 11 A CA 1.193 52.849 52.037 -0.635 0.000 0.623 11 A CB -0.697 17.637 19.000 -1.110 0.000 0.818 11 A HN 0.460 nan 8.150 nan 0.000 0.443 12 Y N -2.793 117.521 120.300 0.023 0.000 2.681 12 Y HA 0.463 5.013 4.550 0.000 0.000 0.267 12 Y C -0.532 175.213 175.900 -0.258 0.000 1.166 12 Y CA -0.586 57.471 58.100 -0.072 0.000 1.209 12 Y CB -0.025 38.407 38.460 -0.047 0.000 1.161 12 Y HN 0.260 nan 8.280 nan 0.000 0.534 13 Y N 0.377 120.791 120.300 0.190 0.000 2.562 13 Y HA 0.461 5.011 4.550 0.000 0.000 0.345 13 Y C -0.755 175.297 175.900 0.253 0.000 1.045 13 Y CA -1.875 56.345 58.100 0.199 0.000 1.028 13 Y CB 1.929 40.455 38.460 0.110 0.000 1.297 13 Y HN 0.121 nan 8.280 nan 0.000 0.463 14 W N 1.474 122.865 121.300 0.151 0.000 3.137 14 W HA 0.536 5.197 4.660 0.000 0.000 0.324 14 W C -2.405 174.132 176.519 0.029 0.000 1.253 14 W CA -1.090 56.286 57.345 0.050 0.000 1.183 14 W CB 1.478 30.941 29.460 0.004 0.000 1.424 14 W HN 0.613 nan 8.180 nan 0.000 0.566 15 Q N 3.092 122.840 119.800 -0.088 0.000 2.425 15 Q HA 0.200 4.540 4.340 0.000 0.000 0.254 15 Q C -1.547 174.092 176.000 -0.601 0.000 1.032 15 Q CA -1.753 53.849 55.803 -0.334 0.000 0.798 15 Q CB 2.466 31.145 28.738 -0.099 0.000 1.210 15 Q HN 0.169 nan 8.270 nan 0.000 0.491 16 P HA -0.160 nan 4.420 nan 0.000 0.223 16 P C 0.169 176.986 177.300 -0.804 0.000 1.151 16 P CA 1.246 63.556 63.100 -1.316 0.000 0.787 16 P CB 0.252 30.983 31.700 -1.615 0.000 0.788 17 Y N -0.094 120.058 120.300 -0.247 0.000 2.462 17 Y HA 0.400 4.950 4.550 0.000 0.000 0.261 17 Y C 1.618 177.473 175.900 -0.075 0.000 1.146 17 Y CA -0.627 57.397 58.100 -0.127 0.000 1.283 17 Y CB -0.257 38.134 38.460 -0.115 0.000 1.090 17 Y HN -0.113 nan 8.280 nan 0.000 0.526 18 A N 1.127 123.951 122.820 0.007 0.000 2.498 18 A HA 0.331 4.651 4.320 0.000 0.000 0.239 18 A C -0.576 177.033 177.584 0.041 0.000 1.068 18 A CA 0.095 52.148 52.037 0.028 0.000 0.766 18 A CB 0.069 19.080 19.000 0.018 0.000 1.003 18 A HN 0.232 nan 8.150 nan 0.000 0.497 19 L N 2.058 123.307 121.223 0.043 0.000 2.319 19 L HA 0.643 4.983 4.340 0.000 0.000 0.267 19 L C -1.713 175.180 176.870 0.038 0.000 1.011 19 L CA -1.557 53.308 54.840 0.042 0.000 0.818 19 L CB 0.729 42.811 42.059 0.038 0.000 1.316 19 L HN 0.612 nan 8.230 nan 0.000 0.432 20 P HA 0.343 nan 4.420 nan 0.000 0.273 20 P C -0.421 176.896 177.300 0.029 0.000 1.250 20 P CA -0.517 62.603 63.100 0.033 0.000 0.793 20 P CB 0.470 32.189 31.700 0.031 0.000 1.011 21 L N 0.000 121.239 121.223 0.027 0.000 2.949 21 L HA 0.000 4.340 4.340 0.000 0.000 0.249 21 L CA 0.000 54.854 54.840 0.024 0.000 0.813 21 L CB 0.000 42.073 42.059 0.024 0.000 0.961 21 L HN 0.000 nan 8.230 nan 0.000 0.502