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 2qiu_1_A DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.387 176.300 0.145 0.000 0.893 0 R CA 0.000 56.142 56.100 0.070 0.000 0.921 0 R CB 0.000 30.333 30.300 0.055 0.000 0.687 1 G N 2.215 111.085 108.800 0.116 0.000 2.690 1 G HA2 0.125 4.080 3.960 -0.009 0.000 0.239 1 G HA3 0.125 4.080 3.960 -0.009 0.000 0.239 1 G C 0.597 175.570 174.900 0.123 0.000 1.233 1 G CA -0.005 45.163 45.100 0.113 0.000 0.847 1 G HN 0.603 nan 8.290 nan 0.000 0.588 2 I N 0.893 121.462 120.570 -0.001 0.000 2.260 2 I HA -0.069 4.096 4.170 -0.009 0.000 0.237 2 I C 2.594 178.624 176.117 -0.145 0.000 1.075 2 I CA 0.984 62.140 61.300 -0.241 0.000 1.376 2 I CB -0.170 37.592 38.000 -0.396 0.000 1.107 2 I HN 0.230 nan 8.210 nan 0.000 0.420 3 V N 1.329 121.185 119.914 -0.095 0.000 2.568 3 V HA -0.269 3.846 4.120 -0.009 0.000 0.253 3 V C 2.439 178.514 176.094 -0.031 0.000 1.072 3 V CA 2.069 64.331 62.300 -0.064 0.000 1.084 3 V CB -1.270 30.526 31.823 -0.045 0.000 0.676 3 V HN 0.562 nan 8.190 nan 0.000 0.469 4 E N 1.313 121.506 120.200 -0.011 0.000 2.007 4 E HA -0.253 4.092 4.350 -0.009 0.000 0.194 4 E C 1.931 178.540 176.600 0.016 0.000 0.999 4 E CA 1.711 58.116 56.400 0.009 0.000 0.811 4 E CB -0.057 29.658 29.700 0.025 0.000 0.762 4 E HN 0.832 nan 8.360 nan 0.000 0.450 5 Q N -1.160 118.660 119.800 0.033 0.000 2.201 5 Q HA 0.179 4.514 4.340 -0.009 0.000 0.236 5 Q C 0.677 176.703 176.000 0.042 0.000 0.857 5 Q CA -0.162 55.668 55.803 0.046 0.000 1.025 5 Q CB 0.681 29.462 28.738 0.072 0.000 1.124 5 Q HN 0.198 nan 8.270 nan 0.000 0.473 6 c N -1.284 117.319 118.600 0.005 0.000 3.882 6 c HA 0.318 4.882 4.570 -0.009 0.000 0.340 6 c C 1.287 175.364 174.090 -0.021 0.000 1.563 6 c CA -0.263 56.059 56.329 -0.011 0.000 1.870 6 c CB 0.011 42.487 42.510 -0.058 0.000 2.795 6 c HN 0.698 nan 8.230 nan 0.000 0.692 7 C N 1.393 120.681 119.300 -0.020 0.000 3.336 7 C HA 0.193 4.647 4.460 -0.009 0.000 0.291 7 C C 2.199 177.184 174.990 -0.008 0.000 1.363 7 C CA 0.776 59.783 59.018 -0.018 0.000 1.737 7 C CB -1.363 26.361 27.740 -0.027 0.000 2.274 7 C HN 0.795 nan 8.230 nan 0.000 0.663 8 T N -3.680 110.874 114.554 -0.001 0.000 3.075 8 T HA 0.143 4.488 4.350 -0.009 0.000 0.251 8 T C 0.653 175.358 174.700 0.008 0.000 0.979 8 T CA 0.261 62.363 62.100 0.003 0.000 1.033 8 T CB 0.037 68.909 68.868 0.005 0.000 1.104 8 T HN 0.185 nan 8.240 nan 0.000 0.473 9 S N 1.341 117.048 115.700 0.013 0.000 2.687 9 S HA 0.630 5.095 4.470 -0.009 0.000 0.283 9 S C -0.614 173.998 174.600 0.019 0.000 1.170 9 S CA -0.769 57.443 58.200 0.019 0.000 1.008 9 S CB 1.159 64.375 63.200 0.027 0.000 1.026 9 S HN 0.385 nan 8.310 nan 0.000 0.541 10 I N 2.027 122.611 120.570 0.023 0.000 2.297 10 I HA 0.268 4.433 4.170 -0.009 0.000 0.291 10 I C -0.735 175.405 176.117 0.039 0.000 1.033 10 I CA -0.442 60.872 61.300 0.024 0.000 1.253 10 I CB -0.021 37.992 38.000 0.021 0.000 1.396 10 I HN 0.588 nan 8.210 nan 0.000 0.476 11 c N 7.005 125.629 118.600 0.042 0.000 2.499 11 c HA 0.273 4.838 4.570 -0.009 0.000 0.386 11 c C 1.193 175.321 174.090 0.063 0.000 1.293 11 c CA -0.454 55.916 56.329 0.068 0.000 1.884 11 c CB -0.106 42.453 42.510 0.082 0.000 2.509 11 c HN 0.869 nan 8.230 nan 0.000 0.566 12 S N 3.402 119.158 115.700 0.093 0.000 2.608 12 S HA 0.166 4.631 4.470 -0.009 0.000 0.261 12 S C 0.997 175.615 174.600 0.030 0.000 1.314 12 S CA -0.624 57.637 58.200 0.100 0.000 0.992 12 S CB 0.315 63.653 63.200 0.229 0.000 0.935 12 S HN 0.738 nan 8.310 nan 0.000 0.564 13 L N 0.262 121.410 121.223 -0.124 0.000 2.261 13 L HA -0.097 4.237 4.340 -0.009 0.000 0.216 13 L C 1.508 178.179 176.870 -0.330 0.000 1.114 13 L CA 1.482 56.142 54.840 -0.301 0.000 0.777 13 L CB -0.370 41.390 42.059 -0.499 0.000 0.910 13 L HN 0.814 nan 8.230 nan 0.000 0.440 14 Y N -1.486 118.832 120.300 0.029 0.000 2.436 14 Y HA -0.016 4.531 4.550 -0.004 0.000 0.288 14 Y C 2.568 178.483 175.900 0.024 0.000 1.112 14 Y CA 0.440 58.553 58.100 0.020 0.000 1.220 14 Y CB -0.327 38.139 38.460 0.011 0.000 1.073 14 Y HN 0.144 nan 8.280 nan 0.000 0.552 15 Q N -0.331 119.581 119.800 0.187 0.000 2.123 15 Q HA -0.120 4.215 4.340 -0.009 0.000 0.199 15 Q C 1.889 178.002 176.000 0.189 0.000 0.966 15 Q CA 0.932 56.823 55.803 0.146 0.000 0.845 15 Q CB -0.155 28.672 28.738 0.149 0.000 0.907 15 Q HN 0.321 nan 8.270 nan 0.000 0.439 16 L N 1.109 122.435 121.223 0.171 0.000 2.042 16 L HA -0.189 4.145 4.340 -0.009 0.000 0.210 16 L C 2.032 179.036 176.870 0.223 0.000 1.076 16 L CA 1.752 56.727 54.840 0.225 0.000 0.749 16 L CB -0.633 41.474 42.059 0.080 0.000 0.893 16 L HN 0.252 nan 8.230 nan 0.000 0.432 17 E N -0.804 119.450 120.200 0.090 0.000 2.409 17 E HA -0.180 4.164 4.350 -0.009 0.000 0.198 17 E C 1.457 178.059 176.600 0.003 0.000 1.024 17 E CA 0.236 56.664 56.400 0.046 0.000 0.861 17 E CB 0.109 29.821 29.700 0.020 0.000 0.788 17 E HN 0.490 nan 8.360 nan 0.000 0.521 18 N N -0.201 118.452 118.700 -0.078 0.000 2.519 18 N HA -0.149 4.585 4.740 -0.009 0.000 0.186 18 N C 0.242 175.516 175.510 -0.394 0.000 1.062 18 N CA 0.925 53.803 53.050 -0.288 0.000 0.910 18 N CB 0.035 38.236 38.487 -0.477 0.000 0.958 18 N HN 0.356 nan 8.380 nan 0.000 0.445 19 Y N -0.742 119.562 120.300 0.006 0.000 2.507 19 Y HA 0.278 4.826 4.550 -0.005 0.000 0.254 19 Y C 0.640 176.540 175.900 -0.000 0.000 1.171 19 Y CA -0.765 57.336 58.100 0.003 0.000 1.238 19 Y CB 0.068 38.528 38.460 0.001 0.000 1.148 19 Y HN -0.112 nan 8.280 nan 0.000 0.525 20 C N 1.308 120.663 119.300 0.092 0.000 2.398 20 C HA 0.354 4.809 4.460 -0.009 0.000 0.364 20 C C 0.676 175.685 174.990 0.032 0.000 1.219 20 C CA -1.002 58.050 59.018 0.057 0.000 2.312 20 C CB 0.258 28.020 27.740 0.037 0.000 2.428 20 C HN 0.351 nan 8.230 nan 0.000 0.564 21 N N 0.000 118.717 118.700 0.028 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667