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 1ev6_1_K 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 I N 0.165 120.630 120.570 -0.174 0.000 2.361 2 I HA -0.097 4.078 4.170 0.009 0.000 0.251 2 I C 2.372 178.366 176.117 -0.205 0.000 1.133 2 I CA 1.222 62.260 61.300 -0.437 0.000 1.413 2 I CB -0.048 37.299 38.000 -1.088 0.000 1.073 2 I HN 0.238 nan 8.210 nan 0.000 0.424 3 V N 0.963 120.792 119.914 -0.141 0.000 2.270 3 V HA -0.305 3.821 4.120 0.009 0.000 0.245 3 V C 2.417 178.484 176.094 -0.045 0.000 1.043 3 V CA 2.360 64.609 62.300 -0.085 0.000 1.014 3 V CB -0.662 31.122 31.823 -0.065 0.000 0.645 3 V HN 0.526 nan 8.190 nan 0.000 0.447 4 E N -0.596 119.589 120.200 -0.025 0.000 2.110 4 E HA -0.255 4.101 4.350 0.009 0.000 0.193 4 E C 2.240 178.844 176.600 0.007 0.000 0.988 4 E CA 1.133 57.530 56.400 -0.004 0.000 0.804 4 E CB 0.010 29.713 29.700 0.006 0.000 0.745 4 E HN 0.524 nan 8.360 nan 0.000 0.458 5 Q N -0.735 119.075 119.800 0.018 0.000 2.245 5 Q HA -0.040 4.306 4.340 0.009 0.000 0.201 5 Q C 1.578 177.596 176.000 0.031 0.000 0.955 5 Q CA 0.900 56.730 55.803 0.044 0.000 0.870 5 Q CB 0.344 29.148 28.738 0.110 0.000 0.945 5 Q HN 0.390 nan 8.270 nan 0.000 0.461 6 c N -1.351 117.247 118.600 -0.003 0.000 3.255 6 c HA 0.279 4.854 4.570 0.009 0.000 0.282 6 c C 1.498 175.578 174.090 -0.016 0.000 1.441 6 c CA -0.776 55.550 56.329 -0.006 0.000 1.785 6 c CB -0.479 42.017 42.510 -0.022 0.000 2.583 6 c HN 0.400 nan 8.230 nan 0.000 0.615 7 C N 0.605 119.895 119.300 -0.018 0.000 2.780 7 C HA 0.190 4.655 4.460 0.009 0.000 0.287 7 C C 2.050 177.035 174.990 -0.008 0.000 1.288 7 C CA 0.541 59.549 59.018 -0.017 0.000 1.713 7 C CB -1.588 26.137 27.740 -0.025 0.000 1.955 7 C HN 0.728 nan 8.230 nan 0.000 0.613 8 T N -1.554 112.999 114.554 -0.002 0.000 3.232 8 T HA 0.096 4.451 4.350 0.009 0.000 0.259 8 T C 0.575 175.279 174.700 0.006 0.000 0.987 8 T CA 0.418 62.519 62.100 0.002 0.000 1.096 8 T CB 0.212 69.082 68.868 0.003 0.000 1.131 8 T HN 0.282 nan 8.240 nan 0.000 0.445 9 S N 1.072 116.777 115.700 0.010 0.000 2.475 9 S HA 0.602 5.078 4.470 0.009 0.000 0.298 9 S C -0.337 174.272 174.600 0.016 0.000 1.119 9 S CA -0.704 57.504 58.200 0.014 0.000 1.085 9 S CB 0.158 63.369 63.200 0.018 0.000 1.028 9 S HN 0.301 nan 8.310 nan 0.000 0.489 10 I N 4.000 124.580 120.570 0.017 0.000 2.598 10 I HA 0.078 4.254 4.170 0.009 0.000 0.284 10 I C 0.304 176.439 176.117 0.030 0.000 1.140 10 I CA -0.319 60.993 61.300 0.019 0.000 1.420 10 I CB 0.031 38.042 38.000 0.018 0.000 1.387 10 I HN 0.484 nan 8.210 nan 0.000 0.553 11 c N 5.783 124.402 118.600 0.033 0.000 2.527 11 c HA 0.264 4.839 4.570 0.009 0.000 0.396 11 c C 1.138 175.260 174.090 0.054 0.000 1.289 11 c CA -0.590 55.769 56.329 0.050 0.000 2.047 11 c CB 0.242 42.788 42.510 0.060 0.000 2.568 11 c HN 0.918 nan 8.230 nan 0.000 0.573 12 S N 3.488 119.231 115.700 0.071 0.000 2.617 12 S HA 0.272 4.748 4.470 0.009 0.000 0.259 12 S C 1.026 175.676 174.600 0.084 0.000 1.301 12 S CA -0.554 57.695 58.200 0.081 0.000 0.984 12 S CB 0.313 63.580 63.200 0.112 0.000 0.954 12 S HN 0.630 nan 8.310 nan 0.000 0.572 13 L N -0.442 120.834 121.223 0.088 0.000 2.141 13 L HA -0.063 4.282 4.340 0.009 0.000 0.209 13 L C 2.445 179.370 176.870 0.092 0.000 1.094 13 L CA 1.563 56.450 54.840 0.079 0.000 0.763 13 L CB -0.738 41.365 42.059 0.073 0.000 0.908 13 L HN 0.828 nan 8.230 nan 0.000 0.437 14 Y N 1.185 121.499 120.300 0.022 0.000 2.242 14 Y HA -0.232 4.320 4.550 0.003 0.000 0.291 14 Y C 2.627 178.536 175.900 0.015 0.000 1.137 14 Y CA 1.461 59.569 58.100 0.013 0.000 1.181 14 Y CB -0.196 38.267 38.460 0.005 0.000 0.989 14 Y HN 0.188 nan 8.280 nan 0.000 0.527 15 Q N -0.240 119.517 119.800 -0.070 0.000 2.167 15 Q HA -0.125 4.220 4.340 0.009 0.000 0.202 15 Q C 2.233 178.203 176.000 -0.049 0.000 0.970 15 Q CA 1.587 57.323 55.803 -0.112 0.000 0.855 15 Q CB -0.097 28.670 28.738 0.048 0.000 0.911 15 Q HN 0.509 nan 8.270 nan 0.000 0.438 16 L N 0.326 121.566 121.223 0.029 0.000 2.109 16 L HA -0.142 4.204 4.340 0.009 0.000 0.207 16 L C 2.322 179.239 176.870 0.079 0.000 1.086 16 L CA 0.960 55.882 54.840 0.136 0.000 0.760 16 L CB -0.307 41.799 42.059 0.079 0.000 0.910 16 L HN 0.261 nan 8.230 nan 0.000 0.437 17 E N 0.494 120.657 120.200 -0.060 0.000 2.331 17 E HA -0.215 4.140 4.350 0.009 0.000 0.199 17 E C 1.643 178.134 176.600 -0.182 0.000 1.008 17 E CA 0.736 57.079 56.400 -0.096 0.000 0.843 17 E CB 0.106 29.745 29.700 -0.101 0.000 0.761 17 E HN 0.444 nan 8.360 nan 0.000 0.507 18 N N -0.414 118.091 118.700 -0.326 0.000 2.512 18 N HA -0.122 4.624 4.740 0.009 0.000 0.183 18 N C 0.375 175.595 175.510 -0.484 0.000 1.073 18 N CA 0.776 53.553 53.050 -0.456 0.000 0.911 18 N CB 0.085 38.208 38.487 -0.608 0.000 0.964 18 N HN 0.369 nan 8.380 nan 0.000 0.447 19 Y N 0.022 120.268 120.300 -0.090 0.000 2.457 19 Y HA 0.197 4.750 4.550 0.006 0.000 0.263 19 Y C 1.204 177.078 175.900 -0.045 0.000 1.164 19 Y CA -0.683 57.382 58.100 -0.058 0.000 1.274 19 Y CB -0.055 38.376 38.460 -0.049 0.000 1.097 19 Y HN -0.082 nan 8.280 nan 0.000 0.523 20 C N 1.458 120.783 119.300 0.042 0.000 2.649 20 C HA 0.112 4.578 4.460 0.009 0.000 0.377 20 C C 1.022 176.016 174.990 0.006 0.000 1.321 20 C CA -0.996 58.038 59.018 0.026 0.000 2.368 20 C CB -0.094 27.649 27.740 0.005 0.000 2.597 20 C HN 0.388 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.745 4.740 0.009 0.000 0.220 21 N CA 0.000 53.052 53.050 0.004 0.000 0.885 21 N CB 0.000 38.491 38.487 0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667