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 1wav_1_K 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.136 45.100 0.061 0.000 0.502 2 I N 0.921 121.412 120.570 -0.133 0.000 2.143 2 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 2 I C 2.632 178.641 176.117 -0.180 0.000 1.068 2 I CA 2.602 63.669 61.300 -0.387 0.000 1.326 2 I CB 0.035 37.610 38.000 -0.709 0.000 1.028 2 I HN 0.238 nan 8.210 nan 0.000 0.412 3 V N 0.107 119.951 119.914 -0.118 0.000 2.427 3 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 3 V C 1.895 177.970 176.094 -0.032 0.000 1.051 3 V CA 2.101 64.361 62.300 -0.067 0.000 1.048 3 V CB -0.497 31.294 31.823 -0.053 0.000 0.666 3 V HN 0.469 nan 8.190 nan 0.000 0.456 4 E N -1.165 119.028 120.200 -0.013 0.000 2.394 4 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 4 E C 1.406 178.021 176.600 0.024 0.000 1.044 4 E CA -0.231 56.172 56.400 0.005 0.000 0.939 4 E CB 0.468 30.173 29.700 0.009 0.000 1.089 4 E HN 0.531 nan 8.360 nan 0.000 0.456 5 Q N -0.653 119.168 119.800 0.035 0.000 2.377 5 Q HA 0.036 4.375 4.340 -0.001 0.000 0.193 5 Q C 1.957 177.989 176.000 0.053 0.000 0.986 5 Q CA 0.702 56.549 55.803 0.073 0.000 0.851 5 Q CB -0.361 28.471 28.738 0.157 0.000 0.986 5 Q HN 0.322 nan 8.270 nan 0.000 0.559 6 c N 0.445 119.067 118.600 0.038 0.000 2.491 6 c HA 0.006 4.575 4.570 -0.001 0.000 0.277 6 c C 2.520 176.611 174.090 0.002 0.000 1.455 6 c CA 0.031 56.374 56.329 0.023 0.000 1.758 6 c CB -1.160 41.347 42.510 -0.004 0.000 1.745 6 c HN 0.523 nan 8.230 nan 0.000 0.558 7 C N 0.483 119.780 119.300 -0.004 0.000 2.611 7 C HA 0.010 4.469 4.460 -0.001 0.000 0.282 7 C C 2.780 177.771 174.990 0.002 0.000 1.321 7 C CA 1.132 60.146 59.018 -0.006 0.000 1.747 7 C CB -1.288 26.445 27.740 -0.013 0.000 2.124 7 C HN 0.779 nan 8.230 nan 0.000 0.531 8 T N -1.179 113.380 114.554 0.008 0.000 2.735 8 T HA 0.003 4.352 4.350 -0.001 0.000 0.256 8 T C 0.851 175.559 174.700 0.013 0.000 1.042 8 T CA 1.100 63.206 62.100 0.010 0.000 1.147 8 T CB -0.133 68.743 68.868 0.014 0.000 0.865 8 T HN 0.308 nan 8.240 nan 0.000 0.421 9 S N -0.245 115.467 115.700 0.019 0.000 2.568 9 S HA 0.642 5.111 4.470 -0.001 0.000 0.293 9 S C -0.310 174.303 174.600 0.021 0.000 1.089 9 S CA -0.888 57.322 58.200 0.018 0.000 0.945 9 S CB 1.272 64.484 63.200 0.021 0.000 1.077 9 S HN 0.391 nan 8.310 nan 0.000 0.485 10 I N 1.770 122.349 120.570 0.015 0.000 2.880 10 I HA -0.019 4.151 4.170 -0.001 0.000 0.296 10 I C 0.173 176.304 176.117 0.023 0.000 1.220 10 I CA 0.207 61.515 61.300 0.012 0.000 1.435 10 I CB 0.027 38.027 38.000 0.000 0.000 1.339 10 I HN 0.448 nan 8.210 nan 0.000 0.583 11 c N 4.669 123.287 118.600 0.030 0.000 2.364 11 c HA 0.482 5.051 4.570 -0.001 0.000 0.356 11 c C 0.733 174.828 174.090 0.009 0.000 1.201 11 c CA -0.360 56.001 56.329 0.053 0.000 2.227 11 c CB 1.025 43.599 42.510 0.107 0.000 2.387 11 c HN 0.818 nan 8.230 nan 0.000 0.546 12 S N 1.067 116.761 115.700 -0.009 0.000 2.730 12 S HA 0.298 4.767 4.470 -0.001 0.000 0.284 12 S C 1.080 175.611 174.600 -0.115 0.000 1.153 12 S CA -0.648 57.470 58.200 -0.136 0.000 0.995 12 S CB 0.744 63.784 63.200 -0.265 0.000 1.058 12 S HN 0.673 nan 8.310 nan 0.000 0.552 13 L N 0.890 121.991 121.223 -0.203 0.000 2.127 13 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 13 L C 1.799 178.679 176.870 0.017 0.000 1.089 13 L CA 2.158 56.945 54.840 -0.089 0.000 0.757 13 L CB -1.164 40.825 42.059 -0.117 0.000 0.899 13 L HN 0.804 nan 8.230 nan 0.000 0.434 14 Y N -0.785 119.521 120.300 0.010 0.000 2.153 14 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 14 Y C 2.753 178.639 175.900 -0.023 0.000 1.127 14 Y CA 0.692 58.787 58.100 -0.008 0.000 1.131 14 Y CB -1.166 37.285 38.460 -0.015 0.000 0.995 14 Y HN 0.080 nan 8.280 nan 0.000 0.505 15 Q N 0.443 120.374 119.800 0.219 0.000 2.029 15 Q HA -0.212 4.128 4.340 -0.001 0.000 0.209 15 Q C 2.199 178.237 176.000 0.063 0.000 0.999 15 Q CA 2.249 58.109 55.803 0.094 0.000 0.857 15 Q CB -0.581 28.242 28.738 0.142 0.000 0.926 15 Q HN 0.350 nan 8.270 nan 0.000 0.415 16 L N 0.740 122.085 121.223 0.203 0.000 2.089 16 L HA -0.249 4.090 4.340 -0.001 0.000 0.213 16 L C 2.156 179.161 176.870 0.224 0.000 1.079 16 L CA 1.925 56.954 54.840 0.314 0.000 0.758 16 L CB -0.595 41.558 42.059 0.156 0.000 0.891 16 L HN 0.310 nan 8.230 nan 0.000 0.433 17 E N -0.610 119.655 120.200 0.107 0.000 2.204 17 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 17 E C 0.525 177.127 176.600 0.003 0.000 0.989 17 E CA 0.688 57.128 56.400 0.067 0.000 0.824 17 E CB 0.057 29.799 29.700 0.069 0.000 0.756 17 E HN 0.538 nan 8.360 nan 0.000 0.477 18 N N -0.237 118.380 118.700 -0.139 0.000 2.758 18 N HA 0.069 4.808 4.740 -0.001 0.000 0.293 18 N C -0.918 174.397 175.510 -0.325 0.000 1.273 18 N CA -0.060 52.863 53.050 -0.212 0.000 1.022 18 N CB 0.484 38.826 38.487 -0.241 0.000 1.334 18 N HN 0.129 nan 8.380 nan 0.000 0.519 19 Y N -1.761 118.552 120.300 0.020 0.000 2.476 19 Y HA 0.318 4.867 4.550 -0.002 0.000 0.261 19 Y C 0.553 176.460 175.900 0.012 0.000 1.077 19 Y CA -1.214 56.895 58.100 0.015 0.000 1.240 19 Y CB -0.075 38.394 38.460 0.016 0.000 1.317 19 Y HN 0.131 nan 8.280 nan 0.000 0.540 20 C N 2.144 121.532 119.300 0.146 0.000 2.403 20 C HA 0.600 5.059 4.460 -0.001 0.000 0.361 20 C C 0.455 175.481 174.990 0.060 0.000 1.274 20 C CA -0.296 58.774 59.018 0.087 0.000 2.433 20 C CB 0.218 27.995 27.740 0.063 0.000 2.323 20 C HN 0.669 nan 8.230 nan 0.000 0.614 21 N N 0.000 118.726 118.700 0.043 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667