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 3brr_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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 I N 0.397 120.932 120.570 -0.058 0.000 2.248 2 I HA -0.148 4.018 4.170 -0.007 0.000 0.248 2 I C 2.656 178.680 176.117 -0.155 0.000 1.107 2 I CA 1.870 63.077 61.300 -0.154 0.000 1.373 2 I CB -0.074 37.637 38.000 -0.481 0.000 1.055 2 I HN 0.246 nan 8.210 nan 0.000 0.418 3 V N 0.190 120.009 119.914 -0.160 0.000 2.379 3 V HA -0.211 3.905 4.120 -0.007 0.000 0.245 3 V C 2.380 178.430 176.094 -0.073 0.000 1.044 3 V CA 1.836 64.061 62.300 -0.125 0.000 1.036 3 V CB -0.763 30.991 31.823 -0.115 0.000 0.664 3 V HN 0.382 nan 8.190 nan 0.000 0.453 4 E N 0.077 120.245 120.200 -0.054 0.000 2.046 4 E HA -0.202 4.144 4.350 -0.007 0.000 0.190 4 E C 2.200 178.786 176.600 -0.024 0.000 0.982 4 E CA 1.161 57.542 56.400 -0.031 0.000 0.800 4 E CB -0.450 29.238 29.700 -0.020 0.000 0.756 4 E HN 0.605 nan 8.360 nan 0.000 0.449 5 Q N 0.271 120.058 119.800 -0.021 0.000 2.061 5 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 5 Q C 1.990 177.983 176.000 -0.011 0.000 0.984 5 Q CA 1.886 57.684 55.803 -0.008 0.000 0.846 5 Q CB -0.265 28.477 28.738 0.005 0.000 0.902 5 Q HN 0.373 nan 8.270 nan 0.000 0.421 6 c N -0.190 118.395 118.600 -0.025 0.000 2.413 6 c HA -0.145 4.421 4.570 -0.007 0.000 0.277 6 c C 3.019 177.097 174.090 -0.020 0.000 1.265 6 c CA 0.790 57.105 56.329 -0.023 0.000 1.752 6 c CB -1.255 41.230 42.510 -0.041 0.000 1.998 6 c HN 0.755 nan 8.230 nan 0.000 0.489 7 C N -0.605 118.681 119.300 -0.024 0.000 2.538 7 C HA 0.005 4.461 4.460 -0.007 0.000 0.281 7 C C 2.972 177.955 174.990 -0.012 0.000 1.320 7 C CA 1.492 60.498 59.018 -0.019 0.000 1.714 7 C CB -1.285 26.441 27.740 -0.023 0.000 2.095 7 C HN 0.597 nan 8.230 nan 0.000 0.497 8 T N -0.124 114.424 114.554 -0.011 0.000 2.942 8 T HA 0.053 4.399 4.350 -0.007 0.000 0.265 8 T C 0.796 175.494 174.700 -0.003 0.000 1.062 8 T CA 1.380 63.475 62.100 -0.007 0.000 1.139 8 T CB -0.134 68.731 68.868 -0.006 0.000 0.883 8 T HN 0.613 nan 8.240 nan 0.000 0.468 9 S N -0.335 115.364 115.700 -0.002 0.000 2.811 9 S HA 0.693 5.159 4.470 -0.007 0.000 0.311 9 S C -1.055 173.547 174.600 0.003 0.000 1.152 9 S CA -1.107 57.094 58.200 0.002 0.000 0.864 9 S CB 0.883 64.086 63.200 0.005 0.000 1.226 9 S HN 0.328 nan 8.310 nan 0.000 0.541 10 I N 0.825 121.400 120.570 0.008 0.000 2.437 10 I HA 0.788 4.953 4.170 -0.007 0.000 0.298 10 I C -0.173 175.955 176.117 0.019 0.000 0.984 10 I CA -0.769 60.538 61.300 0.011 0.000 1.214 10 I CB 0.993 39.001 38.000 0.013 0.000 1.365 10 I HN 0.775 nan 8.210 nan 0.000 0.469 11 c N 2.836 121.448 118.600 0.020 0.000 2.848 11 c HA 0.917 5.483 4.570 -0.007 0.000 0.317 11 c C 0.430 174.546 174.090 0.043 0.000 1.260 11 c CA -0.346 56.002 56.329 0.033 0.000 1.656 11 c CB 1.033 43.558 42.510 0.025 0.000 2.174 11 c HN 1.035 nan 8.230 nan 0.000 0.479 12 S N 1.079 116.820 115.700 0.070 0.000 2.687 12 S HA 0.518 4.984 4.470 -0.007 0.000 0.283 12 S C 0.673 175.308 174.600 0.058 0.000 1.170 12 S CA -0.830 57.426 58.200 0.093 0.000 1.008 12 S CB 0.709 64.014 63.200 0.175 0.000 1.026 12 S HN 0.819 nan 8.310 nan 0.000 0.541 13 L N 0.036 121.252 121.223 -0.011 0.000 2.201 13 L HA -0.080 4.256 4.340 -0.007 0.000 0.212 13 L C 1.957 178.714 176.870 -0.188 0.000 1.105 13 L CA 1.279 56.036 54.840 -0.138 0.000 0.775 13 L CB -0.699 41.204 42.059 -0.261 0.000 0.913 13 L HN 0.742 nan 8.230 nan 0.000 0.440 14 Y N 0.293 120.612 120.300 0.031 0.000 2.200 14 Y HA -0.234 4.314 4.550 -0.003 0.000 0.290 14 Y C 2.796 178.722 175.900 0.044 0.000 1.137 14 Y CA 1.143 59.261 58.100 0.030 0.000 1.163 14 Y CB -0.437 38.034 38.460 0.019 0.000 0.988 14 Y HN 0.174 nan 8.280 nan 0.000 0.518 15 Q N -0.129 119.783 119.800 0.187 0.000 2.124 15 Q HA -0.173 4.163 4.340 -0.007 0.000 0.202 15 Q C 2.201 178.324 176.000 0.206 0.000 0.977 15 Q CA 1.401 57.301 55.803 0.163 0.000 0.850 15 Q CB -0.295 28.529 28.738 0.143 0.000 0.901 15 Q HN 0.510 nan 8.270 nan 0.000 0.429 16 L N 0.520 121.835 121.223 0.153 0.000 2.141 16 L HA -0.170 4.166 4.340 -0.007 0.000 0.209 16 L C 2.128 179.119 176.870 0.202 0.000 1.094 16 L CA 0.928 55.878 54.840 0.184 0.000 0.763 16 L CB -0.308 41.784 42.059 0.055 0.000 0.908 16 L HN 0.290 nan 8.230 nan 0.000 0.437 17 E N 0.398 120.653 120.200 0.092 0.000 2.267 17 E HA -0.227 4.119 4.350 -0.007 0.000 0.197 17 E C 1.514 178.128 176.600 0.024 0.000 0.998 17 E CA 1.035 57.463 56.400 0.047 0.000 0.830 17 E CB -0.193 29.521 29.700 0.025 0.000 0.751 17 E HN 0.633 nan 8.360 nan 0.000 0.491 18 N N -0.635 118.060 118.700 -0.008 0.000 2.519 18 N HA -0.144 4.591 4.740 -0.007 0.000 0.186 18 N C 0.611 175.818 175.510 -0.504 0.000 1.062 18 N CA 0.557 53.458 53.050 -0.248 0.000 0.910 18 N CB 0.083 38.368 38.487 -0.338 0.000 0.958 18 N HN 0.212 nan 8.380 nan 0.000 0.445 19 Y N -0.289 120.013 120.300 0.003 0.000 2.467 19 Y HA 0.271 4.819 4.550 -0.004 0.000 0.250 19 Y C 0.741 176.640 175.900 -0.003 0.000 1.155 19 Y CA -0.887 57.214 58.100 0.000 0.000 1.249 19 Y CB 0.039 38.498 38.460 -0.002 0.000 1.146 19 Y HN -0.011 nan 8.280 nan 0.000 0.524 20 C N 2.021 121.363 119.300 0.069 0.000 2.689 20 C HA 0.093 4.549 4.460 -0.007 0.000 0.409 20 C C 0.904 175.902 174.990 0.013 0.000 1.293 20 C CA -0.842 58.200 59.018 0.039 0.000 2.136 20 C CB -0.270 27.481 27.740 0.020 0.000 2.719 20 C HN 0.387 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.710 118.700 0.016 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.054 53.050 0.006 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