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 1w8p_1_E 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 0.760 121.296 120.570 -0.056 0.000 2.226 2 I HA -0.136 4.037 4.170 0.006 0.000 0.245 2 I C 2.829 178.834 176.117 -0.186 0.000 1.100 2 I CA 2.431 63.567 61.300 -0.274 0.000 1.374 2 I CB -0.030 37.590 38.000 -0.633 0.000 1.057 2 I HN 0.448 nan 8.210 nan 0.000 0.413 3 V N -1.245 118.595 119.914 -0.123 0.000 2.407 3 V HA -0.227 3.896 4.120 0.006 0.000 0.248 3 V C 2.223 178.285 176.094 -0.052 0.000 1.055 3 V CA 1.862 64.111 62.300 -0.085 0.000 1.049 3 V CB -1.070 30.716 31.823 -0.062 0.000 0.662 3 V HN 0.356 nan 8.190 nan 0.000 0.455 4 E N 0.406 120.586 120.200 -0.032 0.000 2.153 4 E HA -0.170 4.183 4.350 0.006 0.000 0.194 4 E C 2.204 178.800 176.600 -0.008 0.000 0.988 4 E CA 1.757 58.149 56.400 -0.014 0.000 0.811 4 E CB -0.380 29.320 29.700 -0.001 0.000 0.746 4 E HN 0.814 nan 8.360 nan 0.000 0.466 5 Q N -1.201 118.595 119.800 -0.007 0.000 2.123 5 Q HA 0.016 4.359 4.340 0.006 0.000 0.196 5 Q C 1.216 177.216 176.000 -0.000 0.000 0.958 5 Q CA 1.263 57.075 55.803 0.015 0.000 0.841 5 Q CB 0.147 28.921 28.738 0.060 0.000 0.915 5 Q HN 0.299 nan 8.270 nan 0.000 0.455 6 c N -1.254 117.325 118.600 -0.036 0.000 3.038 6 c HA 0.321 4.894 4.570 0.006 0.000 0.279 6 c C 1.516 175.586 174.090 -0.033 0.000 1.276 6 c CA -0.554 55.753 56.329 -0.037 0.000 1.697 6 c CB -0.426 42.039 42.510 -0.074 0.000 2.032 6 c HN 0.593 nan 8.230 nan 0.000 0.636 7 C N 1.062 120.342 119.300 -0.033 0.000 3.038 7 C HA 0.077 4.540 4.460 0.006 0.000 0.279 7 C C 2.570 177.551 174.990 -0.014 0.000 1.276 7 C CA 0.916 59.918 59.018 -0.025 0.000 1.697 7 C CB -1.410 26.311 27.740 -0.031 0.000 2.032 7 C HN 0.792 nan 8.230 nan 0.000 0.636 8 T N -2.554 111.995 114.554 -0.009 0.000 3.040 8 T HA 0.120 4.474 4.350 0.006 0.000 0.252 8 T C 0.632 175.333 174.700 0.001 0.000 1.064 8 T CA 0.768 62.866 62.100 -0.003 0.000 1.110 8 T CB 0.139 69.007 68.868 -0.001 0.000 0.921 8 T HN 0.389 nan 8.240 nan 0.000 0.480 9 S N 0.112 115.814 115.700 0.003 0.000 2.579 9 S HA 0.612 5.085 4.470 0.006 0.000 0.272 9 S C -1.251 173.353 174.600 0.008 0.000 1.141 9 S CA -1.069 57.135 58.200 0.007 0.000 0.843 9 S CB 1.253 64.460 63.200 0.013 0.000 1.122 9 S HN 0.155 nan 8.310 nan 0.000 0.468 10 I N 2.603 123.179 120.570 0.011 0.000 2.452 10 I HA 0.207 4.380 4.170 0.006 0.000 0.287 10 I C 0.382 176.512 176.117 0.021 0.000 1.079 10 I CA -0.397 60.910 61.300 0.012 0.000 1.387 10 I CB -0.112 37.895 38.000 0.012 0.000 1.404 10 I HN 0.683 nan 8.210 nan 0.000 0.522 11 c N 6.300 124.913 118.600 0.020 0.000 2.585 11 c HA 0.275 4.849 4.570 0.006 0.000 0.406 11 c C 1.284 175.400 174.090 0.044 0.000 1.312 11 c CA -0.452 55.899 56.329 0.036 0.000 1.924 11 c CB 0.078 42.610 42.510 0.037 0.000 2.578 11 c HN 0.920 nan 8.230 nan 0.000 0.580 12 S N 3.598 119.335 115.700 0.062 0.000 2.634 12 S HA 0.306 4.779 4.470 0.006 0.000 0.261 12 S C 1.008 175.659 174.600 0.085 0.000 1.271 12 S CA -0.555 57.690 58.200 0.074 0.000 0.985 12 S CB 0.307 63.566 63.200 0.099 0.000 0.968 12 S HN 0.622 nan 8.310 nan 0.000 0.568 13 L N -0.260 121.017 121.223 0.091 0.000 2.131 13 L HA -0.083 4.260 4.340 0.006 0.000 0.210 13 L C 2.454 179.406 176.870 0.136 0.000 1.092 13 L CA 1.596 56.492 54.840 0.094 0.000 0.759 13 L CB -0.740 41.367 42.059 0.080 0.000 0.903 13 L HN 0.815 nan 8.230 nan 0.000 0.435 14 Y N 1.038 121.354 120.300 0.027 0.000 2.181 14 Y HA -0.266 4.286 4.550 0.003 0.000 0.288 14 Y C 2.603 178.524 175.900 0.034 0.000 1.146 14 Y CA 1.591 59.705 58.100 0.023 0.000 1.164 14 Y CB -0.298 38.170 38.460 0.014 0.000 0.982 14 Y HN 0.188 nan 8.280 nan 0.000 0.515 15 Q N -0.319 119.452 119.800 -0.047 0.000 2.123 15 Q HA -0.116 4.227 4.340 0.006 0.000 0.199 15 Q C 2.332 178.350 176.000 0.030 0.000 0.966 15 Q CA 1.521 57.267 55.803 -0.096 0.000 0.845 15 Q CB -0.124 28.623 28.738 0.014 0.000 0.907 15 Q HN 0.490 nan 8.270 nan 0.000 0.439 16 L N 0.528 121.798 121.223 0.078 0.000 2.046 16 L HA -0.182 4.161 4.340 0.006 0.000 0.208 16 L C 2.258 179.208 176.870 0.133 0.000 1.077 16 L CA 1.109 56.033 54.840 0.140 0.000 0.747 16 L CB -0.381 41.722 42.059 0.073 0.000 0.896 16 L HN 0.293 nan 8.230 nan 0.000 0.432 17 E N 0.282 120.506 120.200 0.039 0.000 2.267 17 E HA -0.273 4.080 4.350 0.006 0.000 0.197 17 E C 1.727 178.292 176.600 -0.058 0.000 0.998 17 E CA 1.067 57.473 56.400 0.010 0.000 0.830 17 E CB -0.074 29.639 29.700 0.022 0.000 0.751 17 E HN 0.412 nan 8.360 nan 0.000 0.491 18 N N -0.192 118.408 118.700 -0.166 0.000 2.192 18 N HA -0.210 4.533 4.740 0.006 0.000 0.188 18 N C 1.017 176.315 175.510 -0.353 0.000 1.013 18 N CA 1.316 54.162 53.050 -0.340 0.000 0.863 18 N CB -0.135 38.034 38.487 -0.529 0.000 0.990 18 N HN 0.199 nan 8.380 nan 0.000 0.430 19 Y N -0.482 119.780 120.300 -0.064 0.000 2.466 19 Y HA 0.287 4.838 4.550 0.002 0.000 0.272 19 Y C 0.834 176.717 175.900 -0.029 0.000 1.169 19 Y CA -0.558 57.517 58.100 -0.042 0.000 1.285 19 Y CB -0.234 38.204 38.460 -0.037 0.000 1.078 19 Y HN 0.049 nan 8.280 nan 0.000 0.523 20 C N 1.276 120.617 119.300 0.068 0.000 2.656 20 C HA 0.094 4.557 4.460 0.006 0.000 0.391 20 C C 0.939 175.940 174.990 0.018 0.000 1.300 20 C CA -0.980 58.064 59.018 0.043 0.000 2.302 20 C CB -0.428 27.329 27.740 0.029 0.000 2.655 20 C HN 0.477 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.743 4.740 0.006 0.000 0.220 21 N CA 0.000 53.054 53.050 0.008 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667