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 2ws0_1_A 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 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 I N 0.321 120.603 120.570 -0.480 0.000 2.335 2 I HA -0.137 4.031 4.170 -0.003 0.000 0.251 2 I C 2.439 178.371 176.117 -0.308 0.000 1.129 2 I CA 1.441 62.288 61.300 -0.755 0.000 1.402 2 I CB -0.051 37.308 38.000 -1.068 0.000 1.069 2 I HN 0.221 nan 8.210 nan 0.000 0.424 3 V N 0.757 120.557 119.914 -0.189 0.000 2.323 3 V HA -0.267 3.851 4.120 -0.003 0.000 0.244 3 V C 2.387 178.439 176.094 -0.070 0.000 1.041 3 V CA 2.141 64.375 62.300 -0.110 0.000 1.025 3 V CB -0.669 31.108 31.823 -0.076 0.000 0.656 3 V HN 0.465 nan 8.190 nan 0.000 0.451 4 E N 0.248 120.416 120.200 -0.053 0.000 2.077 4 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 4 E C 2.239 178.831 176.600 -0.013 0.000 0.989 4 E CA 1.677 58.063 56.400 -0.023 0.000 0.800 4 E CB -0.171 29.526 29.700 -0.006 0.000 0.746 4 E HN 0.654 nan 8.360 nan 0.000 0.452 5 Q N -1.290 118.501 119.800 -0.016 0.000 2.187 5 Q HA -0.025 4.313 4.340 -0.003 0.000 0.199 5 Q C 1.827 177.829 176.000 0.002 0.000 0.957 5 Q CA 1.269 57.082 55.803 0.016 0.000 0.857 5 Q CB 0.330 29.112 28.738 0.074 0.000 0.929 5 Q HN 0.408 nan 8.270 nan 0.000 0.453 6 c N -2.094 116.482 118.600 -0.040 0.000 3.270 6 c HA 0.179 4.747 4.570 -0.003 0.000 0.369 6 c C 2.379 176.450 174.090 -0.033 0.000 1.326 6 c CA -0.690 55.618 56.329 -0.034 0.000 1.846 6 c CB -0.293 42.178 42.510 -0.066 0.000 2.534 6 c HN 0.652 nan 8.230 nan 0.000 0.649 7 C N 0.605 119.880 119.300 -0.041 0.000 2.519 7 C HA 0.056 4.514 4.460 -0.003 0.000 0.297 7 C C 2.863 177.841 174.990 -0.020 0.000 1.414 7 C CA 1.552 60.551 59.018 -0.031 0.000 1.893 7 C CB -0.940 26.776 27.740 -0.041 0.000 2.134 7 C HN 0.562 nan 8.230 nan 0.000 0.580 8 T N 1.090 115.633 114.554 -0.019 0.000 2.708 8 T HA 0.005 4.353 4.350 -0.003 0.000 0.266 8 T C 1.041 175.738 174.700 -0.005 0.000 1.037 8 T CA 1.525 63.618 62.100 -0.011 0.000 1.146 8 T CB -0.188 68.674 68.868 -0.010 0.000 0.865 8 T HN 0.558 nan 8.240 nan 0.000 0.435 9 S N -0.420 115.279 115.700 -0.002 0.000 2.748 9 S HA 0.649 5.117 4.470 -0.003 0.000 0.299 9 S C -0.266 174.338 174.600 0.006 0.000 1.119 9 S CA -0.772 57.431 58.200 0.005 0.000 0.997 9 S CB 1.008 64.215 63.200 0.012 0.000 1.223 9 S HN 0.180 nan 8.310 nan 0.000 0.541 10 I N 1.498 122.076 120.570 0.013 0.000 2.354 10 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 10 I C -0.094 176.041 176.117 0.029 0.000 0.989 10 I CA -0.479 60.830 61.300 0.016 0.000 1.188 10 I CB 0.909 38.918 38.000 0.015 0.000 1.342 10 I HN 0.690 nan 8.210 nan 0.000 0.457 11 c N 3.455 122.076 118.600 0.034 0.000 2.399 11 c HA 0.843 5.412 4.570 -0.003 0.000 0.348 11 c C 0.765 174.893 174.090 0.064 0.000 1.183 11 c CA -0.671 55.693 56.329 0.058 0.000 2.023 11 c CB 0.974 43.527 42.510 0.071 0.000 2.361 11 c HN 0.824 nan 8.230 nan 0.000 0.521 12 S N 1.733 117.485 115.700 0.087 0.000 2.655 12 S HA 0.337 4.805 4.470 -0.003 0.000 0.265 12 S C 0.812 175.474 174.600 0.103 0.000 1.240 12 S CA -0.371 57.884 58.200 0.091 0.000 0.986 12 S CB 0.493 63.756 63.200 0.105 0.000 0.985 12 S HN 1.163 nan 8.310 nan 0.000 0.562 13 L N 0.532 121.814 121.223 0.098 0.000 2.012 13 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 13 L C 2.234 179.180 176.870 0.126 0.000 1.073 13 L CA 2.017 56.914 54.840 0.095 0.000 0.748 13 L CB -1.445 40.663 42.059 0.082 0.000 0.891 13 L HN 0.887 nan 8.230 nan 0.000 0.431 14 Y N -0.256 120.057 120.300 0.022 0.000 2.200 14 Y HA -0.262 4.286 4.550 -0.004 0.000 0.290 14 Y C 2.523 178.434 175.900 0.019 0.000 1.137 14 Y CA 1.980 60.088 58.100 0.014 0.000 1.163 14 Y CB -0.133 38.331 38.460 0.006 0.000 0.988 14 Y HN 0.374 nan 8.280 nan 0.000 0.518 15 Q N 0.221 120.122 119.800 0.169 0.000 2.050 15 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 15 Q C 2.390 178.448 176.000 0.097 0.000 0.980 15 Q CA 1.754 57.615 55.803 0.095 0.000 0.840 15 Q CB -0.350 28.494 28.738 0.176 0.000 0.898 15 Q HN 0.527 nan 8.270 nan 0.000 0.424 16 L N 1.034 122.337 121.223 0.134 0.000 2.051 16 L HA -0.280 4.058 4.340 -0.003 0.000 0.214 16 L C 2.016 178.957 176.870 0.118 0.000 1.076 16 L CA 1.715 56.654 54.840 0.165 0.000 0.758 16 L CB -0.287 41.825 42.059 0.089 0.000 0.890 16 L HN 0.374 nan 8.230 nan 0.000 0.433 17 E N -0.204 119.989 120.200 -0.011 0.000 2.204 17 E HA -0.208 4.141 4.350 -0.003 0.000 0.195 17 E C 1.419 177.921 176.600 -0.163 0.000 0.990 17 E CA 1.099 57.452 56.400 -0.078 0.000 0.821 17 E CB -0.185 29.449 29.700 -0.110 0.000 0.750 17 E HN 0.668 nan 8.360 nan 0.000 0.477 18 N N -0.096 118.430 118.700 -0.290 0.000 2.501 18 N HA -0.145 4.593 4.740 -0.003 0.000 0.195 18 N C 0.392 175.634 175.510 -0.447 0.000 1.213 18 N CA 0.573 53.393 53.050 -0.383 0.000 0.864 18 N CB 0.039 38.246 38.487 -0.467 0.000 0.999 18 N HN 0.314 nan 8.380 nan 0.000 0.454 19 Y N 0.091 120.346 120.300 -0.075 0.000 2.467 19 Y HA 0.292 4.842 4.550 0.001 0.000 0.250 19 Y C 0.943 176.819 175.900 -0.040 0.000 1.155 19 Y CA -0.787 57.285 58.100 -0.048 0.000 1.249 19 Y CB 0.438 38.876 38.460 -0.036 0.000 1.146 19 Y HN 0.081 nan 8.280 nan 0.000 0.524 20 C N 1.648 120.977 119.300 0.048 0.000 2.604 20 C HA 0.221 4.679 4.460 -0.003 0.000 0.396 20 C C 0.839 175.828 174.990 -0.001 0.000 1.282 20 C CA -0.752 58.279 59.018 0.020 0.000 2.292 20 C CB -0.391 27.345 27.740 -0.006 0.000 2.633 20 C HN 0.749 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.702 118.700 0.004 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 -0.003 0.000 0.885 21 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667