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 1zni_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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.136 45.100 0.060 0.000 0.502 2 I N 0.214 120.621 120.570 -0.272 0.000 2.286 2 I HA -0.099 4.069 4.170 -0.003 0.000 0.248 2 I C 2.530 178.494 176.117 -0.257 0.000 1.115 2 I CA 1.347 62.312 61.300 -0.560 0.000 1.392 2 I CB -0.057 37.335 38.000 -1.013 0.000 1.065 2 I HN 0.222 nan 8.210 nan 0.000 0.418 3 V N 0.982 120.797 119.914 -0.165 0.000 2.307 3 V HA -0.262 3.856 4.120 -0.003 0.000 0.245 3 V C 2.313 178.370 176.094 -0.061 0.000 1.045 3 V CA 2.011 64.250 62.300 -0.100 0.000 1.024 3 V CB -0.672 31.106 31.823 -0.075 0.000 0.651 3 V HN 0.413 nan 8.190 nan 0.000 0.449 4 E N -0.227 119.947 120.200 -0.042 0.000 2.106 4 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 4 E C 2.268 178.865 176.600 -0.005 0.000 0.984 4 E CA 1.045 57.435 56.400 -0.015 0.000 0.806 4 E CB -0.218 29.481 29.700 -0.001 0.000 0.750 4 E HN 0.620 nan 8.360 nan 0.000 0.458 5 Q N -1.065 118.736 119.800 0.001 0.000 2.096 5 Q HA -0.013 4.325 4.340 -0.003 0.000 0.197 5 Q C 1.534 177.544 176.000 0.015 0.000 0.964 5 Q CA 1.344 57.166 55.803 0.032 0.000 0.838 5 Q CB 0.184 28.977 28.738 0.092 0.000 0.906 5 Q HN 0.348 nan 8.270 nan 0.000 0.444 6 c N -1.826 116.761 118.600 -0.021 0.000 3.230 6 c HA 0.194 4.762 4.570 -0.003 0.000 0.300 6 c C 2.322 176.396 174.090 -0.027 0.000 1.292 6 c CA -0.814 55.504 56.329 -0.019 0.000 1.707 6 c CB -0.468 42.017 42.510 -0.042 0.000 2.181 6 c HN 0.653 nan 8.230 nan 0.000 0.655 7 C N 0.397 119.676 119.300 -0.036 0.000 2.469 7 C HA 0.063 4.521 4.460 -0.003 0.000 0.309 7 C C 2.765 177.743 174.990 -0.019 0.000 1.385 7 C CA 1.252 60.252 59.018 -0.031 0.000 1.890 7 C CB -0.935 26.780 27.740 -0.042 0.000 2.245 7 C HN 0.531 nan 8.230 nan 0.000 0.530 8 T N 0.789 115.333 114.554 -0.018 0.000 2.942 8 T HA 0.107 4.455 4.350 -0.003 0.000 0.265 8 T C 0.952 175.650 174.700 -0.003 0.000 1.062 8 T CA 1.203 63.297 62.100 -0.010 0.000 1.139 8 T CB -0.029 68.834 68.868 -0.009 0.000 0.883 8 T HN 0.539 nan 8.240 nan 0.000 0.468 9 S N -0.640 115.060 115.700 0.000 0.000 2.837 9 S HA 0.689 5.157 4.470 -0.003 0.000 0.314 9 S C -0.611 173.994 174.600 0.009 0.000 1.098 9 S CA -0.778 57.426 58.200 0.007 0.000 0.903 9 S CB 1.286 64.493 63.200 0.013 0.000 1.310 9 S HN 0.147 nan 8.310 nan 0.000 0.581 10 I N 0.689 121.268 120.570 0.015 0.000 2.474 10 I HA 0.376 4.544 4.170 -0.003 0.000 0.294 10 I C -0.851 175.283 176.117 0.029 0.000 1.005 10 I CA -0.425 60.886 61.300 0.018 0.000 1.113 10 I CB 1.521 39.531 38.000 0.017 0.000 1.289 10 I HN 0.437 nan 8.210 nan 0.000 0.436 11 c N 4.388 123.008 118.600 0.032 0.000 2.330 11 c HA 0.460 5.028 4.570 -0.003 0.000 0.344 11 c C 0.889 175.010 174.090 0.052 0.000 1.273 11 c CA -0.451 55.908 56.329 0.049 0.000 1.879 11 c CB 0.677 43.218 42.510 0.051 0.000 2.376 11 c HN 0.882 nan 8.230 nan 0.000 0.534 12 S N 3.244 118.985 115.700 0.068 0.000 2.655 12 S HA 0.274 4.742 4.470 -0.003 0.000 0.265 12 S C 0.982 175.630 174.600 0.081 0.000 1.240 12 S CA -0.546 57.699 58.200 0.075 0.000 0.986 12 S CB 0.410 63.669 63.200 0.098 0.000 0.985 12 S HN 0.675 nan 8.310 nan 0.000 0.562 13 L N 0.535 121.808 121.223 0.083 0.000 2.042 13 L HA -0.058 4.280 4.340 -0.003 0.000 0.210 13 L C 2.169 179.092 176.870 0.088 0.000 1.076 13 L CA 1.974 56.861 54.840 0.077 0.000 0.749 13 L CB -1.296 40.808 42.059 0.074 0.000 0.893 13 L HN 0.879 nan 8.230 nan 0.000 0.432 14 Y N -0.070 120.241 120.300 0.018 0.000 2.314 14 Y HA -0.180 4.369 4.550 -0.002 0.000 0.293 14 Y C 2.467 178.373 175.900 0.009 0.000 1.129 14 Y CA 1.772 59.877 58.100 0.008 0.000 1.201 14 Y CB -0.198 38.263 38.460 0.002 0.000 0.999 14 Y HN 0.393 nan 8.280 nan 0.000 0.541 15 Q N -0.209 119.562 119.800 -0.048 0.000 2.172 15 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 15 Q C 2.190 178.160 176.000 -0.049 0.000 0.964 15 Q CA 1.500 57.242 55.803 -0.102 0.000 0.855 15 Q CB -0.115 28.657 28.738 0.056 0.000 0.918 15 Q HN 0.491 nan 8.270 nan 0.000 0.444 16 L N 0.623 121.860 121.223 0.023 0.000 2.141 16 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 16 L C 1.875 178.783 176.870 0.062 0.000 1.094 16 L CA 0.963 55.874 54.840 0.118 0.000 0.763 16 L CB -0.130 41.969 42.059 0.067 0.000 0.908 16 L HN 0.234 nan 8.230 nan 0.000 0.437 17 E N -0.085 120.055 120.200 -0.100 0.000 2.472 17 E HA -0.166 4.182 4.350 -0.003 0.000 0.200 17 E C 1.380 177.824 176.600 -0.261 0.000 1.046 17 E CA 0.446 56.760 56.400 -0.142 0.000 0.871 17 E CB -0.186 29.417 29.700 -0.162 0.000 0.806 17 E HN 0.603 nan 8.360 nan 0.000 0.533 18 N N -0.333 118.115 118.700 -0.422 0.000 2.520 18 N HA -0.116 4.622 4.740 -0.003 0.000 0.185 18 N C 0.425 175.533 175.510 -0.669 0.000 1.068 18 N CA 0.500 53.200 53.050 -0.584 0.000 0.911 18 N CB 0.142 38.169 38.487 -0.767 0.000 0.961 18 N HN 0.202 nan 8.380 nan 0.000 0.446 19 Y N -0.292 119.952 120.300 -0.092 0.000 2.524 19 Y HA 0.272 4.821 4.550 -0.001 0.000 0.266 19 Y C 0.446 176.318 175.900 -0.047 0.000 1.180 19 Y CA -0.911 57.155 58.100 -0.058 0.000 1.244 19 Y CB -0.192 38.239 38.460 -0.047 0.000 1.125 19 Y HN 0.002 nan 8.280 nan 0.000 0.524 20 C N 1.793 121.098 119.300 0.008 0.000 2.539 20 C HA 0.218 4.676 4.460 -0.003 0.000 0.392 20 C C 0.802 175.785 174.990 -0.012 0.000 1.269 20 C CA -1.073 57.948 59.018 0.005 0.000 2.250 20 C CB -0.020 27.713 27.740 -0.011 0.000 2.584 20 C HN 0.410 nan 8.230 nan 0.000 0.589 21 N N 0.000 118.700 118.700 0.001 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667