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 1jca_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCKSI 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.440 120.874 120.570 -0.226 0.000 2.493 2 I HA -0.056 4.110 4.170 -0.007 0.000 0.254 2 I C 2.069 178.058 176.117 -0.213 0.000 1.160 2 I CA 1.080 62.096 61.300 -0.474 0.000 1.445 2 I CB 0.027 37.449 38.000 -0.964 0.000 1.086 2 I HN 0.159 nan 8.210 nan 0.000 0.433 3 V N 1.111 120.945 119.914 -0.133 0.000 3.217 3 V HA -0.153 3.963 4.120 -0.007 0.000 0.264 3 V C 2.131 178.201 176.094 -0.040 0.000 1.135 3 V CA 1.645 63.898 62.300 -0.078 0.000 1.142 3 V CB -0.675 31.111 31.823 -0.062 0.000 0.754 3 V HN 0.566 nan 8.190 nan 0.000 0.484 4 E N -0.184 120.002 120.200 -0.023 0.000 2.251 4 E HA -0.073 4.273 4.350 -0.007 0.000 0.194 4 E C 2.058 178.666 176.600 0.014 0.000 0.964 4 E CA 0.643 57.043 56.400 0.001 0.000 0.868 4 E CB -0.043 29.666 29.700 0.014 0.000 0.828 4 E HN 0.588 nan 8.360 nan 0.000 0.481 5 Q N -0.381 119.433 119.800 0.024 0.000 2.084 5 Q HA 0.058 4.394 4.340 -0.007 0.000 0.194 5 Q C 1.998 178.015 176.000 0.029 0.000 0.969 5 Q CA 1.471 57.305 55.803 0.051 0.000 0.829 5 Q CB 0.130 28.942 28.738 0.124 0.000 0.904 5 Q HN 0.385 nan 8.270 nan 0.000 0.464 6 c N -0.730 117.870 118.600 -0.000 0.000 2.594 6 c HA 0.109 4.675 4.570 -0.007 0.000 0.265 6 c C 2.464 176.540 174.090 -0.024 0.000 1.351 6 c CA -0.523 55.800 56.329 -0.011 0.000 1.744 6 c CB -0.698 41.791 42.510 -0.035 0.000 1.890 6 c HN 0.650 nan 8.230 nan 0.000 0.551 7 C N 0.300 119.582 119.300 -0.031 0.000 2.406 7 C HA 0.165 4.621 4.460 -0.007 0.000 0.343 7 C C 2.575 177.556 174.990 -0.015 0.000 1.397 7 C CA 0.586 59.588 59.018 -0.027 0.000 2.069 7 C CB -0.956 26.761 27.740 -0.037 0.000 2.374 7 C HN 0.543 nan 8.230 nan 0.000 0.545 8 K N 0.856 121.249 120.400 -0.011 0.000 2.365 8 K HA 0.106 4.422 4.320 -0.007 0.000 0.199 8 K C 0.512 177.113 176.600 0.001 0.000 1.045 8 K CA 0.765 57.049 56.287 -0.004 0.000 0.962 8 K CB 0.134 32.633 32.500 -0.002 0.000 0.759 8 K HN 0.446 nan 8.250 nan 0.000 0.469 9 S N -0.765 114.938 115.700 0.005 0.000 2.851 9 S HA 0.502 4.968 4.470 -0.007 0.000 0.317 9 S C -0.561 174.044 174.600 0.009 0.000 1.144 9 S CA -0.828 57.378 58.200 0.010 0.000 0.862 9 S CB 1.412 64.622 63.200 0.018 0.000 1.259 9 S HN -0.015 nan 8.310 nan 0.000 0.564 10 I N 0.800 121.379 120.570 0.014 0.000 2.493 10 I HA 0.440 4.606 4.170 -0.007 0.000 0.298 10 I C -0.964 175.166 176.117 0.022 0.000 0.998 10 I CA -0.447 60.860 61.300 0.012 0.000 1.137 10 I CB 1.445 39.450 38.000 0.008 0.000 1.310 10 I HN 0.424 nan 8.210 nan 0.000 0.445 11 c N 3.972 122.583 118.600 0.020 0.000 2.322 11 c HA 0.488 5.054 4.570 -0.007 0.000 0.324 11 c C 0.764 174.858 174.090 0.008 0.000 1.284 11 c CA -0.635 55.713 56.329 0.032 0.000 1.606 11 c CB 0.925 43.465 42.510 0.050 0.000 2.251 11 c HN 0.901 nan 8.230 nan 0.000 0.502 12 S N 2.578 118.283 115.700 0.009 0.000 2.641 12 S HA 0.275 4.741 4.470 -0.007 0.000 0.261 12 S C 1.000 175.531 174.600 -0.116 0.000 1.257 12 S CA -0.500 57.673 58.200 -0.045 0.000 0.983 12 S CB 0.282 63.481 63.200 -0.002 0.000 0.990 12 S HN 0.646 nan 8.310 nan 0.000 0.572 13 L N 0.327 121.371 121.223 -0.298 0.000 2.127 13 L HA -0.036 4.300 4.340 -0.007 0.000 0.211 13 L C 1.872 178.537 176.870 -0.343 0.000 1.089 13 L CA 1.839 56.447 54.840 -0.387 0.000 0.757 13 L CB -1.115 40.588 42.059 -0.594 0.000 0.899 13 L HN 0.788 nan 8.230 nan 0.000 0.434 14 Y N -0.865 119.446 120.300 0.018 0.000 2.269 14 Y HA -0.031 4.518 4.550 -0.003 0.000 0.294 14 Y C 2.551 178.456 175.900 0.007 0.000 1.120 14 Y CA 0.826 58.930 58.100 0.008 0.000 1.159 14 Y CB -0.847 37.613 38.460 -0.000 0.000 1.024 14 Y HN 0.236 nan 8.280 nan 0.000 0.532 15 Q N -0.487 119.398 119.800 0.143 0.000 2.437 15 Q HA -0.114 4.222 4.340 -0.007 0.000 0.210 15 Q C 1.669 177.762 176.000 0.155 0.000 0.972 15 Q CA 0.811 56.679 55.803 0.108 0.000 0.903 15 Q CB -0.084 28.721 28.738 0.113 0.000 0.967 15 Q HN 0.399 nan 8.270 nan 0.000 0.486 16 L N -0.111 121.199 121.223 0.146 0.000 2.357 16 L HA 0.041 4.377 4.340 -0.007 0.000 0.211 16 L C 1.626 178.610 176.870 0.191 0.000 1.075 16 L CA 1.235 56.211 54.840 0.227 0.000 0.830 16 L CB 0.258 42.377 42.059 0.100 0.000 0.996 16 L HN -0.007 nan 8.230 nan 0.000 0.467 17 E N -0.395 119.859 120.200 0.090 0.000 2.338 17 E HA -0.160 4.186 4.350 -0.007 0.000 0.197 17 E C 1.295 177.901 176.600 0.010 0.000 1.007 17 E CA 0.881 57.319 56.400 0.063 0.000 0.849 17 E CB -0.131 29.614 29.700 0.077 0.000 0.774 17 E HN 0.619 nan 8.360 nan 0.000 0.506 18 N N -0.363 118.285 118.700 -0.086 0.000 2.520 18 N HA -0.119 4.617 4.740 -0.007 0.000 0.185 18 N C 0.441 175.725 175.510 -0.376 0.000 1.068 18 N CA 0.509 53.407 53.050 -0.254 0.000 0.911 18 N CB 0.127 38.385 38.487 -0.382 0.000 0.961 18 N HN 0.179 nan 8.380 nan 0.000 0.446 19 Y N -0.254 120.056 120.300 0.017 0.000 2.468 19 Y HA 0.259 4.806 4.550 -0.004 0.000 0.268 19 Y C 0.728 176.633 175.900 0.010 0.000 1.177 19 Y CA -0.938 57.169 58.100 0.011 0.000 1.265 19 Y CB -0.277 38.188 38.460 0.008 0.000 1.103 19 Y HN 0.039 nan 8.280 nan 0.000 0.522 20 C N 0.778 120.135 119.300 0.096 0.000 2.411 20 C HA 0.280 4.735 4.460 -0.007 0.000 0.358 20 C C 0.782 175.797 174.990 0.041 0.000 1.349 20 C CA -0.857 58.200 59.018 0.065 0.000 2.326 20 C CB 0.262 28.029 27.740 0.045 0.000 2.166 20 C HN 0.346 nan 8.230 nan 0.000 0.609 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.501 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667