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 1b17_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.148 45.100 0.080 0.000 0.502 2 I N 0.190 120.669 120.570 -0.152 0.000 2.335 2 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 2 I C 2.419 178.446 176.117 -0.150 0.000 1.129 2 I CA 1.442 62.551 61.300 -0.319 0.000 1.402 2 I CB -0.021 37.481 38.000 -0.829 0.000 1.069 2 I HN 0.234 nan 8.210 nan 0.000 0.424 3 V N 0.859 120.707 119.914 -0.110 0.000 2.358 3 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 3 V C 2.318 178.394 176.094 -0.031 0.000 1.047 3 V CA 1.920 64.182 62.300 -0.064 0.000 1.035 3 V CB -0.679 31.114 31.823 -0.051 0.000 0.658 3 V HN 0.410 nan 8.190 nan 0.000 0.452 4 E N -0.119 120.072 120.200 -0.014 0.000 2.072 4 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 4 E C 2.322 178.929 176.600 0.013 0.000 0.985 4 E CA 0.965 57.367 56.400 0.003 0.000 0.801 4 E CB -0.266 29.442 29.700 0.015 0.000 0.750 4 E HN 0.515 nan 8.360 nan 0.000 0.452 5 Q N -1.120 118.695 119.800 0.024 0.000 2.269 5 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 5 Q C 1.716 177.735 176.000 0.032 0.000 0.946 5 Q CA 0.772 56.601 55.803 0.044 0.000 0.877 5 Q CB 0.074 28.868 28.738 0.093 0.000 0.963 5 Q HN 0.327 nan 8.270 nan 0.000 0.472 6 c N -1.605 116.999 118.600 0.007 0.000 3.270 6 c HA 0.211 4.781 4.570 -0.000 0.000 0.369 6 c C 2.502 176.587 174.090 -0.008 0.000 1.326 6 c CA -0.505 55.825 56.329 0.002 0.000 1.846 6 c CB -0.348 42.156 42.510 -0.011 0.000 2.534 6 c HN 0.639 nan 8.230 nan 0.000 0.649 7 C N 1.301 120.592 119.300 -0.016 0.000 2.519 7 C HA 0.029 4.489 4.460 -0.000 0.000 0.297 7 C C 3.085 178.070 174.990 -0.008 0.000 1.414 7 C CA 1.810 60.818 59.018 -0.015 0.000 1.893 7 C CB -1.050 26.676 27.740 -0.024 0.000 2.134 7 C HN 0.636 nan 8.230 nan 0.000 0.580 8 T N 0.332 114.882 114.554 -0.007 0.000 2.867 8 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 8 T C 0.787 175.488 174.700 0.001 0.000 1.057 8 T CA 1.383 63.481 62.100 -0.003 0.000 1.136 8 T CB -0.543 68.324 68.868 -0.002 0.000 0.874 8 T HN 0.756 nan 8.240 nan 0.000 0.466 9 S N 0.017 115.719 115.700 0.004 0.000 2.715 9 S HA 0.681 5.151 4.470 -0.000 0.000 0.307 9 S C -0.322 174.283 174.600 0.009 0.000 1.119 9 S CA -1.256 56.948 58.200 0.007 0.000 0.937 9 S CB 0.979 64.185 63.200 0.010 0.000 1.150 9 S HN 0.323 nan 8.310 nan 0.000 0.521 10 I N 1.282 121.858 120.570 0.010 0.000 2.556 10 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 10 I C 0.880 177.011 176.117 0.022 0.000 1.114 10 I CA -0.488 60.819 61.300 0.013 0.000 1.418 10 I CB 0.266 38.272 38.000 0.011 0.000 1.394 10 I HN 0.687 nan 8.210 nan 0.000 0.552 11 c N 5.658 124.273 118.600 0.024 0.000 2.563 11 c HA 0.580 5.149 4.570 -0.000 0.000 0.358 11 c C 0.647 174.767 174.090 0.049 0.000 1.336 11 c CA -0.058 56.294 56.329 0.039 0.000 2.454 11 c CB 0.342 42.870 42.510 0.031 0.000 2.448 11 c HN 0.946 nan 8.230 nan 0.000 0.670 12 S N 2.261 118.006 115.700 0.074 0.000 2.570 12 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 12 S C -0.060 174.605 174.600 0.109 0.000 1.149 12 S CA -0.631 57.621 58.200 0.087 0.000 0.837 12 S CB 1.202 64.460 63.200 0.098 0.000 1.124 12 S HN 0.865 nan 8.310 nan 0.000 0.465 13 L N 1.334 122.617 121.223 0.099 0.000 2.083 13 L HA 0.065 4.404 4.340 -0.000 0.000 0.209 13 L C 2.026 178.957 176.870 0.101 0.000 1.083 13 L CA 1.921 56.811 54.840 0.084 0.000 0.752 13 L CB -1.197 40.900 42.059 0.063 0.000 0.899 13 L HN 0.908 nan 8.230 nan 0.000 0.433 14 Y N -0.093 120.221 120.300 0.024 0.000 2.128 14 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 14 Y C 2.577 178.493 175.900 0.027 0.000 1.154 14 Y CA 2.205 60.316 58.100 0.018 0.000 1.149 14 Y CB -0.202 38.265 38.460 0.013 0.000 0.976 14 Y HN 0.301 nan 8.280 nan 0.000 0.505 15 Q N 0.106 120.099 119.800 0.322 0.000 2.079 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 15 Q C 2.534 178.666 176.000 0.220 0.000 0.974 15 Q CA 1.594 57.556 55.803 0.265 0.000 0.840 15 Q CB -0.591 28.299 28.738 0.254 0.000 0.898 15 Q HN 0.562 nan 8.270 nan 0.000 0.430 16 L N 0.816 122.145 121.223 0.177 0.000 2.042 16 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 16 L C 2.180 179.133 176.870 0.138 0.000 1.076 16 L CA 1.271 56.219 54.840 0.181 0.000 0.749 16 L CB -0.360 41.758 42.059 0.098 0.000 0.893 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 E N -0.227 119.984 120.200 0.018 0.000 2.333 17 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 17 E C 1.547 178.074 176.600 -0.122 0.000 1.007 17 E CA 0.415 56.782 56.400 -0.056 0.000 0.845 17 E CB -0.106 29.525 29.700 -0.114 0.000 0.766 17 E HN 0.472 nan 8.360 nan 0.000 0.507 18 N N -0.041 118.550 118.700 -0.182 0.000 2.453 18 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 18 N C 0.602 175.788 175.510 -0.541 0.000 1.041 18 N CA 0.924 53.746 53.050 -0.380 0.000 0.900 18 N CB 0.028 38.230 38.487 -0.475 0.000 0.961 18 N HN 0.323 nan 8.380 nan 0.000 0.443 19 Y N -0.718 119.566 120.300 -0.028 0.000 2.458 19 Y HA 0.274 4.823 4.550 -0.000 0.000 0.256 19 Y C 0.811 176.699 175.900 -0.019 0.000 1.159 19 Y CA -0.766 57.324 58.100 -0.017 0.000 1.261 19 Y CB 0.008 38.464 38.460 -0.007 0.000 1.119 19 Y HN -0.119 nan 8.280 nan 0.000 0.524 20 C N 1.145 120.472 119.300 0.045 0.000 2.520 20 C HA 0.173 4.633 4.460 -0.000 0.000 0.376 20 C C 0.931 175.921 174.990 -0.000 0.000 1.268 20 C CA -0.858 58.175 59.018 0.025 0.000 2.414 20 C CB -0.197 27.542 27.740 -0.002 0.000 2.521 20 C HN 0.487 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667