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 3jsd_1_A 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N 2.153 122.612 120.570 -0.186 0.000 2.439 2 I HA -0.089 4.078 4.170 -0.006 0.000 0.251 2 I C 2.205 178.215 176.117 -0.177 0.000 1.139 2 I CA 1.053 62.117 61.300 -0.392 0.000 1.438 2 I CB 0.244 37.646 38.000 -0.996 0.000 1.085 2 I HN 0.308 nan 8.210 nan 0.000 0.427 3 V N 0.987 120.822 119.914 -0.132 0.000 2.295 3 V HA -0.277 3.840 4.120 -0.006 0.000 0.246 3 V C 2.547 178.619 176.094 -0.037 0.000 1.049 3 V CA 2.161 64.415 62.300 -0.076 0.000 1.024 3 V CB -0.802 30.985 31.823 -0.060 0.000 0.648 3 V HN 0.483 nan 8.190 nan 0.000 0.447 4 E N -0.343 119.845 120.200 -0.021 0.000 2.153 4 E HA -0.263 4.084 4.350 -0.006 0.000 0.194 4 E C 2.266 178.875 176.600 0.016 0.000 0.988 4 E CA 1.533 57.934 56.400 0.001 0.000 0.811 4 E CB 0.063 29.769 29.700 0.010 0.000 0.746 4 E HN 0.695 nan 8.360 nan 0.000 0.466 5 Q N -0.925 118.893 119.800 0.030 0.000 2.062 5 Q HA -0.070 4.267 4.340 -0.006 0.000 0.196 5 Q C 1.946 177.978 176.000 0.054 0.000 0.967 5 Q CA 1.360 57.202 55.803 0.066 0.000 0.832 5 Q CB 0.185 29.011 28.738 0.147 0.000 0.899 5 Q HN 0.300 nan 8.270 nan 0.000 0.442 6 c N -1.408 117.208 118.600 0.027 0.000 2.791 6 c HA 0.189 4.756 4.570 -0.006 0.000 0.288 6 c C 2.440 176.530 174.090 0.000 0.000 1.271 6 c CA -0.352 55.990 56.329 0.021 0.000 1.726 6 c CB -0.352 42.164 42.510 0.011 0.000 2.145 6 c HN 0.728 nan 8.230 nan 0.000 0.572 7 C N -0.274 119.019 119.300 -0.012 0.000 2.820 7 C HA 0.128 4.585 4.460 -0.006 0.000 0.323 7 C C 2.365 177.351 174.990 -0.006 0.000 1.279 7 C CA 0.848 59.858 59.018 -0.013 0.000 1.790 7 C CB -1.056 26.669 27.740 -0.024 0.000 2.328 7 C HN 0.544 nan 8.230 nan 0.000 0.579 8 T N 0.589 115.142 114.554 -0.002 0.000 3.086 8 T HA 0.270 4.617 4.350 -0.006 0.000 0.250 8 T C 0.495 175.200 174.700 0.008 0.000 1.074 8 T CA 0.526 62.627 62.100 0.002 0.000 0.988 8 T CB 0.087 68.956 68.868 0.001 0.000 0.988 8 T HN 0.525 nan 8.240 nan 0.000 0.530 9 S N -0.392 115.315 115.700 0.012 0.000 2.880 9 S HA 0.619 5.086 4.470 -0.006 0.000 0.308 9 S C -1.047 173.563 174.600 0.018 0.000 1.195 9 S CA -0.811 57.399 58.200 0.017 0.000 0.866 9 S CB 1.250 64.465 63.200 0.025 0.000 1.254 9 S HN 0.139 nan 8.310 nan 0.000 0.571 10 I N 0.875 121.458 120.570 0.022 0.000 2.488 10 I HA 0.454 4.621 4.170 -0.006 0.000 0.299 10 I C -0.905 175.231 176.117 0.031 0.000 0.984 10 I CA -0.304 61.009 61.300 0.021 0.000 1.250 10 I CB 1.227 39.238 38.000 0.018 0.000 1.389 10 I HN 0.411 nan 8.210 nan 0.000 0.488 11 c N 4.233 122.849 118.600 0.027 0.000 2.383 11 c HA 0.403 4.969 4.570 -0.006 0.000 0.330 11 c C 0.427 174.526 174.090 0.015 0.000 1.168 11 c CA -0.729 55.623 56.329 0.037 0.000 1.374 11 c CB 0.705 43.245 42.510 0.051 0.000 2.014 11 c HN 0.875 nan 8.230 nan 0.000 0.439 12 S N 2.842 118.552 115.700 0.017 0.000 2.632 12 S HA 0.334 4.801 4.470 -0.006 0.000 0.267 12 S C 1.025 175.566 174.600 -0.098 0.000 1.276 12 S CA -0.601 57.579 58.200 -0.032 0.000 0.998 12 S CB 0.549 63.761 63.200 0.021 0.000 0.953 12 S HN 0.681 nan 8.310 nan 0.000 0.547 13 L N 0.932 122.001 121.223 -0.257 0.000 2.197 13 L HA -0.126 4.211 4.340 -0.006 0.000 0.215 13 L C 1.585 178.270 176.870 -0.309 0.000 1.095 13 L CA 1.914 56.551 54.840 -0.339 0.000 0.764 13 L CB -1.115 40.627 42.059 -0.529 0.000 0.897 13 L HN 0.815 nan 8.230 nan 0.000 0.436 14 Y N -1.144 119.162 120.300 0.009 0.000 2.314 14 Y HA -0.016 4.533 4.550 -0.002 0.000 0.294 14 Y C 2.560 178.452 175.900 -0.012 0.000 1.119 14 Y CA 0.862 58.959 58.100 -0.004 0.000 1.179 14 Y CB -0.716 37.739 38.460 -0.009 0.000 1.025 14 Y HN 0.230 nan 8.280 nan 0.000 0.541 15 Q N -0.509 119.371 119.800 0.134 0.000 2.515 15 Q HA -0.058 4.279 4.340 -0.006 0.000 0.212 15 Q C 1.522 177.579 176.000 0.095 0.000 0.970 15 Q CA 0.475 56.326 55.803 0.080 0.000 0.941 15 Q CB -0.033 28.760 28.738 0.092 0.000 0.998 15 Q HN 0.345 nan 8.270 nan 0.000 0.518 16 L N -0.351 120.929 121.223 0.095 0.000 2.470 16 L HA 0.056 4.392 4.340 -0.006 0.000 0.219 16 L C 1.446 178.385 176.870 0.115 0.000 1.071 16 L CA 1.129 56.056 54.840 0.145 0.000 0.850 16 L CB 0.293 42.395 42.059 0.072 0.000 1.040 16 L HN 0.075 nan 8.230 nan 0.000 0.475 17 E N -0.602 119.634 120.200 0.060 0.000 2.274 17 E HA -0.130 4.216 4.350 -0.006 0.000 0.194 17 E C 1.448 178.045 176.600 -0.005 0.000 0.996 17 E CA 0.715 57.144 56.400 0.048 0.000 0.840 17 E CB -0.125 29.621 29.700 0.076 0.000 0.772 17 E HN 0.633 nan 8.360 nan 0.000 0.491 18 N N 0.221 118.860 118.700 -0.102 0.000 2.205 18 N HA -0.158 4.578 4.740 -0.006 0.000 0.186 18 N C 0.793 176.127 175.510 -0.292 0.000 1.015 18 N CA 0.767 53.664 53.050 -0.254 0.000 0.862 18 N CB -0.045 38.170 38.487 -0.452 0.000 0.986 18 N HN 0.182 nan 8.380 nan 0.000 0.429 19 Y N 0.440 120.751 120.300 0.020 0.000 2.462 19 Y HA 0.159 4.707 4.550 -0.004 0.000 0.293 19 Y C 0.932 176.839 175.900 0.011 0.000 1.195 19 Y CA -0.666 57.442 58.100 0.013 0.000 1.276 19 Y CB -0.471 37.995 38.460 0.010 0.000 1.082 19 Y HN 0.063 nan 8.280 nan 0.000 0.514 20 C N 0.605 119.964 119.300 0.098 0.000 2.411 20 C HA 0.268 4.724 4.460 -0.006 0.000 0.358 20 C C 0.853 175.872 174.990 0.048 0.000 1.349 20 C CA -0.866 58.193 59.018 0.069 0.000 2.326 20 C CB 0.348 28.116 27.740 0.046 0.000 2.166 20 C HN 0.357 nan 8.230 nan 0.000 0.609 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.502 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667