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_G 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 I N 1.497 121.997 120.570 -0.118 0.000 2.208 2 I HA -0.129 4.032 4.170 -0.015 0.000 0.245 2 I C 2.667 178.682 176.117 -0.170 0.000 1.097 2 I CA 1.702 62.775 61.300 -0.378 0.000 1.363 2 I CB -0.054 37.446 38.000 -0.834 0.000 1.051 2 I HN 0.144 nan 8.210 nan 0.000 0.413 3 V N 0.895 120.737 119.914 -0.120 0.000 2.295 3 V HA -0.268 3.843 4.120 -0.015 0.000 0.246 3 V C 2.391 178.466 176.094 -0.032 0.000 1.049 3 V CA 1.998 64.256 62.300 -0.069 0.000 1.024 3 V CB -0.796 30.993 31.823 -0.057 0.000 0.648 3 V HN 0.408 nan 8.190 nan 0.000 0.447 4 E N -0.201 119.991 120.200 -0.014 0.000 2.150 4 E HA -0.197 4.144 4.350 -0.015 0.000 0.193 4 E C 2.169 178.779 176.600 0.017 0.000 0.985 4 E CA 1.180 57.583 56.400 0.005 0.000 0.814 4 E CB -0.282 29.427 29.700 0.014 0.000 0.752 4 E HN 0.703 nan 8.360 nan 0.000 0.466 5 Q N -0.964 118.853 119.800 0.029 0.000 2.096 5 Q HA -0.046 4.285 4.340 -0.015 0.000 0.197 5 Q C 1.088 177.115 176.000 0.044 0.000 0.964 5 Q CA 1.392 57.229 55.803 0.057 0.000 0.838 5 Q CB 0.114 28.926 28.738 0.125 0.000 0.906 5 Q HN 0.322 nan 8.270 nan 0.000 0.444 6 c N -0.842 117.768 118.600 0.016 0.000 3.038 6 c HA 0.304 4.865 4.570 -0.015 0.000 0.279 6 c C 1.757 175.845 174.090 -0.003 0.000 1.276 6 c CA -0.629 55.707 56.329 0.011 0.000 1.697 6 c CB -0.398 42.108 42.510 -0.007 0.000 2.032 6 c HN 0.619 nan 8.230 nan 0.000 0.636 7 C N -0.217 119.077 119.300 -0.009 0.000 2.912 7 C HA 0.073 4.524 4.460 -0.015 0.000 0.274 7 C C 2.546 177.536 174.990 -0.001 0.000 1.248 7 C CA 0.621 59.633 59.018 -0.010 0.000 1.694 7 C CB -1.152 26.577 27.740 -0.018 0.000 2.024 7 C HN 0.651 nan 8.230 nan 0.000 0.605 8 T N 0.891 115.448 114.554 0.004 0.000 2.901 8 T HA 0.039 4.380 4.350 -0.015 0.000 0.252 8 T C 0.857 175.564 174.700 0.011 0.000 1.035 8 T CA 1.369 63.474 62.100 0.008 0.000 1.142 8 T CB 0.063 68.938 68.868 0.011 0.000 0.869 8 T HN 0.630 nan 8.240 nan 0.000 0.442 9 S N -0.285 115.425 115.700 0.016 0.000 2.627 9 S HA 0.651 5.112 4.470 -0.015 0.000 0.283 9 S C -0.833 173.781 174.600 0.024 0.000 1.127 9 S CA -1.000 57.212 58.200 0.020 0.000 0.863 9 S CB 1.233 64.448 63.200 0.024 0.000 1.121 9 S HN 0.211 nan 8.310 nan 0.000 0.479 10 I N 1.463 122.048 120.570 0.025 0.000 2.517 10 I HA 0.159 4.320 4.170 -0.015 0.000 0.285 10 I C -0.048 176.094 176.117 0.042 0.000 1.106 10 I CA -0.165 61.151 61.300 0.028 0.000 1.402 10 I CB 0.012 38.027 38.000 0.025 0.000 1.399 10 I HN 0.617 nan 8.210 nan 0.000 0.535 11 c N 5.686 124.316 118.600 0.049 0.000 2.452 11 c HA 0.357 4.918 4.570 -0.015 0.000 0.379 11 c C 1.003 175.138 174.090 0.075 0.000 1.275 11 c CA -0.621 55.752 56.329 0.073 0.000 2.056 11 c CB 0.413 42.980 42.510 0.095 0.000 2.506 11 c HN 0.892 nan 8.230 nan 0.000 0.560 12 S N 3.325 119.083 115.700 0.098 0.000 2.634 12 S HA 0.288 4.749 4.470 -0.015 0.000 0.261 12 S C 1.009 175.664 174.600 0.092 0.000 1.271 12 S CA -0.489 57.784 58.200 0.122 0.000 0.985 12 S CB 0.309 63.635 63.200 0.209 0.000 0.968 12 S HN 0.650 nan 8.310 nan 0.000 0.568 13 L N -0.215 121.028 121.223 0.034 0.000 2.141 13 L HA -0.092 4.239 4.340 -0.015 0.000 0.209 13 L C 2.276 179.018 176.870 -0.214 0.000 1.094 13 L CA 1.377 56.138 54.840 -0.131 0.000 0.763 13 L CB -0.698 41.221 42.059 -0.234 0.000 0.908 13 L HN 0.732 nan 8.230 nan 0.000 0.437 14 Y N 0.340 120.651 120.300 0.018 0.000 2.181 14 Y HA -0.282 4.259 4.550 -0.014 0.000 0.288 14 Y C 2.795 178.696 175.900 0.001 0.000 1.146 14 Y CA 1.376 59.480 58.100 0.007 0.000 1.164 14 Y CB -0.472 37.989 38.460 0.002 0.000 0.982 14 Y HN 0.215 nan 8.280 nan 0.000 0.515 15 Q N -0.222 119.680 119.800 0.171 0.000 2.079 15 Q HA -0.128 4.204 4.340 -0.015 0.000 0.200 15 Q C 2.225 178.286 176.000 0.102 0.000 0.974 15 Q CA 1.419 57.284 55.803 0.103 0.000 0.840 15 Q CB -0.298 28.514 28.738 0.123 0.000 0.898 15 Q HN 0.489 nan 8.270 nan 0.000 0.430 16 L N 0.711 122.021 121.223 0.145 0.000 2.131 16 L HA -0.171 4.160 4.340 -0.015 0.000 0.210 16 L C 2.378 179.347 176.870 0.166 0.000 1.092 16 L CA 1.046 56.029 54.840 0.240 0.000 0.759 16 L CB -0.407 41.726 42.059 0.124 0.000 0.903 16 L HN 0.300 nan 8.230 nan 0.000 0.435 17 E N 0.533 120.754 120.200 0.036 0.000 2.401 17 E HA -0.195 4.146 4.350 -0.015 0.000 0.199 17 E C 1.275 177.849 176.600 -0.044 0.000 1.023 17 E CA 0.557 56.955 56.400 -0.003 0.000 0.859 17 E CB 0.113 29.789 29.700 -0.040 0.000 0.780 17 E HN 0.492 nan 8.360 nan 0.000 0.523 18 N N -0.235 118.374 118.700 -0.151 0.000 2.550 18 N HA -0.102 4.629 4.740 -0.015 0.000 0.186 18 N C 0.274 175.548 175.510 -0.393 0.000 1.110 18 N CA 0.687 53.553 53.050 -0.306 0.000 0.912 18 N CB -0.002 38.194 38.487 -0.484 0.000 0.968 18 N HN 0.348 nan 8.380 nan 0.000 0.448 19 Y N -0.289 120.012 120.300 0.002 0.000 2.462 19 Y HA 0.239 4.788 4.550 -0.000 0.000 0.261 19 Y C 1.016 176.914 175.900 -0.003 0.000 1.146 19 Y CA -0.903 57.197 58.100 0.000 0.000 1.283 19 Y CB -0.108 38.351 38.460 -0.001 0.000 1.090 19 Y HN -0.111 nan 8.280 nan 0.000 0.526 20 C N 1.500 120.862 119.300 0.104 0.000 2.657 20 C HA 0.089 4.540 4.460 -0.015 0.000 0.404 20 C C 1.051 176.063 174.990 0.037 0.000 1.291 20 C CA -0.829 58.224 59.018 0.059 0.000 2.218 20 C CB -0.627 27.130 27.740 0.028 0.000 2.687 20 C HN 0.479 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 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