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 1b18_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 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.150 45.100 0.084 0.000 0.502 2 I N 0.216 120.708 120.570 -0.130 0.000 2.361 2 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 2 I C 2.433 178.461 176.117 -0.148 0.000 1.133 2 I CA 1.326 62.442 61.300 -0.307 0.000 1.413 2 I CB -0.024 37.468 38.000 -0.847 0.000 1.073 2 I HN 0.220 nan 8.210 nan 0.000 0.424 3 V N 0.892 120.742 119.914 -0.107 0.000 2.427 3 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 3 V C 2.301 178.377 176.094 -0.030 0.000 1.051 3 V CA 1.850 64.112 62.300 -0.064 0.000 1.048 3 V CB -0.670 31.122 31.823 -0.050 0.000 0.666 3 V HN 0.413 nan 8.190 nan 0.000 0.456 4 E N -0.180 120.012 120.200 -0.013 0.000 2.072 4 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 4 E C 2.323 178.932 176.600 0.014 0.000 0.985 4 E CA 0.924 57.327 56.400 0.005 0.000 0.801 4 E CB -0.241 29.468 29.700 0.016 0.000 0.750 4 E HN 0.507 nan 8.360 nan 0.000 0.452 5 Q N -1.168 118.648 119.800 0.026 0.000 2.269 5 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 5 Q C 1.683 177.703 176.000 0.033 0.000 0.946 5 Q CA 0.712 56.542 55.803 0.045 0.000 0.877 5 Q CB 0.127 28.922 28.738 0.095 0.000 0.963 5 Q HN 0.321 nan 8.270 nan 0.000 0.472 6 c N -1.577 117.028 118.600 0.008 0.000 3.270 6 c HA 0.208 4.778 4.570 -0.000 0.000 0.369 6 c C 2.507 176.592 174.090 -0.009 0.000 1.326 6 c CA -0.463 55.867 56.329 0.001 0.000 1.846 6 c CB -0.333 42.169 42.510 -0.013 0.000 2.534 6 c HN 0.639 nan 8.230 nan 0.000 0.649 7 C N 1.327 120.617 119.300 -0.017 0.000 2.519 7 C HA 0.033 4.493 4.460 -0.000 0.000 0.297 7 C C 3.028 178.013 174.990 -0.008 0.000 1.414 7 C CA 1.766 60.775 59.018 -0.016 0.000 1.893 7 C CB -1.072 26.653 27.740 -0.025 0.000 2.134 7 C HN 0.634 nan 8.230 nan 0.000 0.580 8 T N 0.169 114.719 114.554 -0.007 0.000 2.995 8 T HA 0.103 4.452 4.350 -0.000 0.000 0.269 8 T C 0.735 175.436 174.700 0.001 0.000 1.091 8 T CA 1.215 63.314 62.100 -0.003 0.000 1.128 8 T CB -0.475 68.392 68.868 -0.002 0.000 0.891 8 T HN 0.756 nan 8.240 nan 0.000 0.492 9 S N -0.016 115.686 115.700 0.004 0.000 2.709 9 S HA 0.684 5.154 4.470 -0.000 0.000 0.302 9 S C -0.449 174.156 174.600 0.009 0.000 1.127 9 S CA -1.269 56.935 58.200 0.007 0.000 0.905 9 S CB 1.020 64.227 63.200 0.010 0.000 1.151 9 S HN 0.297 nan 8.310 nan 0.000 0.510 10 I N 1.361 121.937 120.570 0.011 0.000 2.533 10 I HA 0.146 4.315 4.170 -0.000 0.000 0.284 10 I C 0.883 177.013 176.117 0.023 0.000 1.109 10 I CA -0.482 60.826 61.300 0.013 0.000 1.412 10 I CB 0.250 38.257 38.000 0.011 0.000 1.396 10 I HN 0.687 nan 8.210 nan 0.000 0.543 11 c N 5.685 124.300 118.600 0.025 0.000 2.563 11 c HA 0.573 5.143 4.570 -0.000 0.000 0.358 11 c C 0.668 174.788 174.090 0.050 0.000 1.336 11 c CA -0.054 56.299 56.329 0.039 0.000 2.454 11 c CB 0.285 42.813 42.510 0.031 0.000 2.448 11 c HN 0.950 nan 8.230 nan 0.000 0.670 12 S N 2.205 117.950 115.700 0.075 0.000 2.570 12 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 12 S C -0.049 174.616 174.600 0.108 0.000 1.149 12 S CA -0.636 57.616 58.200 0.087 0.000 0.837 12 S CB 1.187 64.445 63.200 0.097 0.000 1.124 12 S HN 0.842 nan 8.310 nan 0.000 0.465 13 L N 1.252 122.535 121.223 0.099 0.000 2.046 13 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 13 L C 2.055 178.986 176.870 0.102 0.000 1.077 13 L CA 1.955 56.845 54.840 0.085 0.000 0.747 13 L CB -1.249 40.849 42.059 0.064 0.000 0.896 13 L HN 0.908 nan 8.230 nan 0.000 0.432 14 Y N -0.027 120.288 120.300 0.024 0.000 2.081 14 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 14 Y C 2.588 178.504 175.900 0.027 0.000 1.163 14 Y CA 2.290 60.401 58.100 0.018 0.000 1.135 14 Y CB -0.217 38.251 38.460 0.013 0.000 0.970 14 Y HN 0.313 nan 8.280 nan 0.000 0.498 15 Q N 0.075 120.062 119.800 0.312 0.000 2.079 15 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 15 Q C 2.539 178.670 176.000 0.217 0.000 0.974 15 Q CA 1.608 57.565 55.803 0.256 0.000 0.840 15 Q CB -0.595 28.295 28.738 0.253 0.000 0.898 15 Q HN 0.565 nan 8.270 nan 0.000 0.430 16 L N 0.801 122.129 121.223 0.174 0.000 2.042 16 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 16 L C 2.176 179.130 176.870 0.139 0.000 1.076 16 L CA 1.264 56.211 54.840 0.179 0.000 0.749 16 L CB -0.371 41.745 42.059 0.095 0.000 0.893 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 E N -0.197 120.015 120.200 0.019 0.000 2.333 17 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 17 E C 1.540 178.069 176.600 -0.119 0.000 1.007 17 E CA 0.407 56.774 56.400 -0.055 0.000 0.845 17 E CB -0.098 29.533 29.700 -0.115 0.000 0.766 17 E HN 0.466 nan 8.360 nan 0.000 0.507 18 N N -0.099 118.497 118.700 -0.173 0.000 2.453 18 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 18 N C 0.565 175.766 175.510 -0.514 0.000 1.041 18 N CA 0.916 53.743 53.050 -0.372 0.000 0.900 18 N CB 0.043 38.241 38.487 -0.481 0.000 0.961 18 N HN 0.319 nan 8.380 nan 0.000 0.443 19 Y N -0.769 119.513 120.300 -0.030 0.000 2.507 19 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 19 Y C 0.748 176.636 175.900 -0.020 0.000 1.171 19 Y CA -0.771 57.318 58.100 -0.018 0.000 1.238 19 Y CB 0.018 38.473 38.460 -0.009 0.000 1.148 19 Y HN -0.122 nan 8.280 nan 0.000 0.525 20 C N 1.105 120.434 119.300 0.049 0.000 2.520 20 C HA 0.195 4.655 4.460 -0.000 0.000 0.376 20 C C 0.887 175.878 174.990 0.002 0.000 1.268 20 C CA -0.826 58.208 59.018 0.026 0.000 2.414 20 C CB -0.136 27.604 27.740 -0.000 0.000 2.521 20 C HN 0.487 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667