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 1znj_1_C 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.867 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 I N 0.960 121.383 120.570 -0.246 0.000 2.264 2 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 2 I C 2.444 178.429 176.117 -0.220 0.000 1.111 2 I CA 1.600 62.621 61.300 -0.466 0.000 1.382 2 I CB 0.011 37.478 38.000 -0.888 0.000 1.060 2 I HN 0.332 nan 8.210 nan 0.000 0.418 3 V N 1.260 121.081 119.914 -0.155 0.000 2.252 3 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 3 V C 2.392 178.450 176.094 -0.059 0.000 1.056 3 V CA 2.431 64.675 62.300 -0.093 0.000 1.022 3 V CB -0.928 30.850 31.823 -0.075 0.000 0.641 3 V HN 0.471 nan 8.190 nan 0.000 0.445 4 E N -0.216 119.959 120.200 -0.043 0.000 2.077 4 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 4 E C 2.330 178.923 176.600 -0.011 0.000 0.989 4 E CA 1.182 57.570 56.400 -0.020 0.000 0.800 4 E CB -0.302 29.394 29.700 -0.008 0.000 0.746 4 E HN 0.559 nan 8.360 nan 0.000 0.452 5 Q N -0.708 119.087 119.800 -0.009 0.000 2.083 5 Q HA -0.001 4.338 4.340 -0.001 0.000 0.198 5 Q C 1.908 177.909 176.000 0.001 0.000 0.969 5 Q CA 1.062 56.872 55.803 0.013 0.000 0.838 5 Q CB -0.120 28.652 28.738 0.057 0.000 0.900 5 Q HN 0.356 nan 8.270 nan 0.000 0.436 6 c N -1.063 117.519 118.600 -0.030 0.000 3.038 6 c HA 0.200 4.770 4.570 -0.001 0.000 0.279 6 c C 2.268 176.341 174.090 -0.027 0.000 1.276 6 c CA -0.663 55.650 56.329 -0.026 0.000 1.697 6 c CB -0.558 41.922 42.510 -0.050 0.000 2.032 6 c HN 0.499 nan 8.230 nan 0.000 0.636 7 C N 0.139 119.420 119.300 -0.030 0.000 2.674 7 C HA 0.030 4.489 4.460 -0.001 0.000 0.276 7 C C 2.649 177.630 174.990 -0.014 0.000 1.300 7 C CA 0.768 59.771 59.018 -0.025 0.000 1.732 7 C CB -1.120 26.601 27.740 -0.032 0.000 2.076 7 C HN 0.657 nan 8.230 nan 0.000 0.548 8 T N 1.226 115.774 114.554 -0.010 0.000 2.770 8 T HA -0.002 4.348 4.350 -0.001 0.000 0.258 8 T C 0.895 175.596 174.700 0.000 0.000 1.039 8 T CA 1.454 63.552 62.100 -0.004 0.000 1.143 8 T CB -0.080 68.787 68.868 -0.001 0.000 0.866 8 T HN 0.629 nan 8.240 nan 0.000 0.428 9 S N 0.524 116.226 115.700 0.003 0.000 2.634 9 S HA 0.668 5.137 4.470 -0.001 0.000 0.296 9 S C -0.864 173.742 174.600 0.009 0.000 1.104 9 S CA -1.118 57.087 58.200 0.008 0.000 0.920 9 S CB 1.274 64.481 63.200 0.013 0.000 1.111 9 S HN 0.040 nan 8.310 nan 0.000 0.493 10 I N 1.354 121.931 120.570 0.012 0.000 2.471 10 I HA 0.211 4.380 4.170 -0.001 0.000 0.286 10 I C 0.283 176.415 176.117 0.025 0.000 1.079 10 I CA -1.186 60.123 61.300 0.015 0.000 1.398 10 I CB -0.381 37.628 38.000 0.015 0.000 1.403 10 I HN 0.693 nan 8.210 nan 0.000 0.530 11 c N 5.813 124.429 118.600 0.026 0.000 2.536 11 c HA 0.415 4.984 4.570 -0.001 0.000 0.396 11 c C 1.279 175.399 174.090 0.049 0.000 1.279 11 c CA -0.459 55.896 56.329 0.043 0.000 2.148 11 c CB 0.432 42.972 42.510 0.050 0.000 2.584 11 c HN 0.955 nan 8.230 nan 0.000 0.579 12 S N 3.132 118.871 115.700 0.066 0.000 2.641 12 S HA 0.341 4.810 4.470 -0.001 0.000 0.261 12 S C 1.015 175.666 174.600 0.086 0.000 1.257 12 S CA -0.579 57.667 58.200 0.078 0.000 0.983 12 S CB 0.295 63.558 63.200 0.106 0.000 0.990 12 S HN 0.635 nan 8.310 nan 0.000 0.572 13 L N -0.554 120.725 121.223 0.094 0.000 2.093 13 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 13 L C 2.484 179.433 176.870 0.130 0.000 1.085 13 L CA 1.500 56.396 54.840 0.094 0.000 0.755 13 L CB -0.739 41.367 42.059 0.078 0.000 0.904 13 L HN 0.783 nan 8.230 nan 0.000 0.435 14 Y N 1.427 121.740 120.300 0.022 0.000 2.145 14 Y HA -0.292 4.257 4.550 -0.002 0.000 0.286 14 Y C 2.678 178.591 175.900 0.020 0.000 1.145 14 Y CA 1.605 59.714 58.100 0.015 0.000 1.148 14 Y CB -0.423 38.042 38.460 0.008 0.000 0.981 14 Y HN 0.184 nan 8.280 nan 0.000 0.507 15 Q N -0.946 118.816 119.800 -0.063 0.000 2.096 15 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 15 Q C 2.067 178.055 176.000 -0.020 0.000 0.982 15 Q CA 1.560 57.295 55.803 -0.114 0.000 0.850 15 Q CB -0.278 28.466 28.738 0.011 0.000 0.901 15 Q HN 0.342 nan 8.270 nan 0.000 0.422 16 L N 1.129 122.389 121.223 0.062 0.000 2.093 16 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 16 L C 2.281 179.220 176.870 0.114 0.000 1.085 16 L CA 1.588 56.518 54.840 0.150 0.000 0.755 16 L CB -1.096 41.015 42.059 0.088 0.000 0.904 16 L HN 0.306 nan 8.230 nan 0.000 0.435 17 E N 0.187 120.394 120.200 0.012 0.000 2.219 17 E HA -0.296 4.053 4.350 -0.001 0.000 0.198 17 E C 1.794 178.332 176.600 -0.102 0.000 0.998 17 E CA 1.228 57.615 56.400 -0.022 0.000 0.818 17 E CB -0.121 29.576 29.700 -0.005 0.000 0.741 17 E HN 0.545 nan 8.360 nan 0.000 0.477 18 N N -0.479 118.081 118.700 -0.232 0.000 2.205 18 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 18 N C 1.006 176.229 175.510 -0.478 0.000 1.015 18 N CA 1.313 54.108 53.050 -0.425 0.000 0.862 18 N CB -0.287 37.845 38.487 -0.592 0.000 0.986 18 N HN 0.209 nan 8.380 nan 0.000 0.429 19 Y N -0.674 119.589 120.300 -0.062 0.000 2.468 19 Y HA 0.324 4.874 4.550 0.000 0.000 0.268 19 Y C 0.658 176.541 175.900 -0.028 0.000 1.177 19 Y CA -0.779 57.297 58.100 -0.040 0.000 1.265 19 Y CB -0.352 38.087 38.460 -0.034 0.000 1.103 19 Y HN 0.030 nan 8.280 nan 0.000 0.522 20 C N 1.271 120.605 119.300 0.055 0.000 2.595 20 C HA 0.157 4.616 4.460 -0.001 0.000 0.384 20 C C 1.019 176.019 174.990 0.017 0.000 1.289 20 C CA -1.017 58.025 59.018 0.040 0.000 2.372 20 C CB 0.056 27.810 27.740 0.024 0.000 2.593 20 C HN 0.398 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.712 118.700 0.020 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.057 53.050 0.011 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667