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 3h00_1_D DATA FIRST_RESID 1 DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQELLELDK WASLWN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.281 175.510 -0.382 0.000 1.280 1 N CA 0.000 52.801 53.050 -0.414 0.000 0.885 1 N CB 0.000 38.036 38.487 -0.751 0.000 1.341 2 N N 1.701 120.234 118.700 -0.278 0.000 2.375 2 N HA -0.331 4.407 4.740 -0.003 0.000 0.205 2 N C 0.641 176.156 175.510 0.008 0.000 0.961 2 N CA 1.881 54.862 53.050 -0.116 0.000 0.947 2 N CB -0.925 37.541 38.487 -0.034 0.000 1.007 2 N HN 0.565 nan 8.380 nan 0.000 0.509 3 Y N 1.677 121.984 120.300 0.012 0.000 2.070 3 Y HA -0.090 4.458 4.550 -0.003 0.000 0.279 3 Y C 2.916 178.830 175.900 0.023 0.000 1.134 3 Y CA 1.093 59.203 58.100 0.016 0.000 1.113 3 Y CB -1.343 37.124 38.460 0.012 0.000 0.981 3 Y HN 0.088 nan 8.280 nan 0.000 0.487 4 T N 0.244 114.904 114.554 0.177 0.000 2.597 4 T HA -0.258 4.090 4.350 -0.003 0.000 0.267 4 T C 2.134 176.902 174.700 0.113 0.000 1.053 4 T CA 2.549 64.719 62.100 0.116 0.000 1.165 4 T CB -0.832 68.075 68.868 0.065 0.000 0.863 4 T HN 0.534 nan 8.240 nan 0.000 0.427 5 S N 1.582 117.331 115.700 0.082 0.000 2.402 5 S HA 0.083 4.552 4.470 -0.003 0.000 0.229 5 S C 2.114 176.788 174.600 0.124 0.000 1.021 5 S CA 0.601 58.853 58.200 0.087 0.000 0.974 5 S CB -0.695 62.528 63.200 0.037 0.000 0.800 5 S HN 0.373 nan 8.310 nan 0.000 0.484 6 L N 0.671 121.963 121.223 0.115 0.000 2.109 6 L HA 0.075 4.413 4.340 -0.003 0.000 0.207 6 L C 2.478 179.406 176.870 0.096 0.000 1.086 6 L CA 1.034 55.938 54.840 0.107 0.000 0.760 6 L CB -0.474 41.657 42.059 0.121 0.000 0.910 6 L HN 0.310 nan 8.230 nan 0.000 0.437 7 I N -0.845 119.788 120.570 0.106 0.000 2.286 7 I HA -0.355 3.813 4.170 -0.003 0.000 0.248 7 I C 2.645 178.803 176.117 0.068 0.000 1.115 7 I CA 1.223 62.567 61.300 0.072 0.000 1.392 7 I CB -0.566 37.477 38.000 0.071 0.000 1.065 7 I HN 0.387 nan 8.210 nan 0.000 0.418 8 H N 0.770 119.856 119.070 0.028 0.000 2.423 8 H HA -0.094 4.460 4.556 -0.003 0.000 0.297 8 H C 2.179 177.516 175.328 0.016 0.000 1.075 8 H CA 1.698 57.757 56.048 0.019 0.000 1.342 8 H CB 0.270 30.043 29.762 0.019 0.000 1.395 8 H HN 0.208 nan 8.280 nan 0.000 0.530 9 S N 0.554 116.292 115.700 0.064 0.000 2.423 9 S HA -0.028 4.440 4.470 -0.003 0.000 0.231 9 S C 2.441 177.012 174.600 -0.048 0.000 1.014 9 S CA 0.571 58.772 58.200 0.002 0.000 0.965 9 S CB -0.012 63.221 63.200 0.054 0.000 0.785 9 S HN 0.337 nan 8.310 nan 0.000 0.495 10 L N 0.867 122.071 121.223 -0.031 0.000 2.072 10 L HA -0.020 4.318 4.340 -0.003 0.000 0.205 10 L C 2.116 178.946 176.870 -0.067 0.000 1.079 10 L CA 1.000 55.818 54.840 -0.036 0.000 0.752 10 L CB -0.558 41.492 42.059 -0.016 0.000 0.906 10 L HN 0.287 nan 8.230 nan 0.000 0.436 11 I N -0.505 120.003 120.570 -0.103 0.000 2.208 11 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 11 I C 2.670 178.693 176.117 -0.157 0.000 1.097 11 I CA 1.287 62.510 61.300 -0.128 0.000 1.363 11 I CB -0.314 37.595 38.000 -0.152 0.000 1.051 11 I HN 0.321 nan 8.210 nan 0.000 0.413 12 E N 0.555 120.619 120.200 -0.227 0.000 2.028 12 E HA -0.260 4.088 4.350 -0.003 0.000 0.191 12 E C 2.038 178.585 176.600 -0.089 0.000 0.988 12 E CA 1.299 57.591 56.400 -0.180 0.000 0.799 12 E CB -0.088 29.482 29.700 -0.216 0.000 0.755 12 E HN 0.351 nan 8.360 nan 0.000 0.447 13 E N 0.969 121.128 120.200 -0.068 0.000 2.147 13 E HA -0.191 4.157 4.350 -0.003 0.000 0.199 13 E C 1.999 178.578 176.600 -0.036 0.000 1.005 13 E CA 1.675 58.051 56.400 -0.040 0.000 0.810 13 E CB -0.408 29.274 29.700 -0.030 0.000 0.736 13 E HN 0.061 nan 8.360 nan 0.000 0.460 14 S N -0.789 114.885 115.700 -0.042 0.000 2.368 14 S HA -0.238 4.230 4.470 -0.003 0.000 0.225 14 S C 1.981 176.563 174.600 -0.031 0.000 1.030 14 S CA 1.664 59.844 58.200 -0.034 0.000 0.999 14 S CB -0.245 62.932 63.200 -0.037 0.000 0.844 14 S HN 0.442 nan 8.310 nan 0.000 0.459 15 Q N 0.492 120.269 119.800 -0.039 0.000 2.083 15 Q HA -0.023 4.315 4.340 -0.003 0.000 0.198 15 Q C 2.138 178.125 176.000 -0.023 0.000 0.969 15 Q CA 1.667 57.452 55.803 -0.031 0.000 0.838 15 Q CB -0.277 28.439 28.738 -0.038 0.000 0.900 15 Q HN 0.698 nan 8.270 nan 0.000 0.436 16 N N 0.319 119.004 118.700 -0.025 0.000 2.084 16 N HA -0.218 4.520 4.740 -0.003 0.000 0.190 16 N C 1.846 177.347 175.510 -0.014 0.000 1.030 16 N CA 0.907 53.947 53.050 -0.017 0.000 0.849 16 N CB -0.041 38.436 38.487 -0.017 0.000 1.012 16 N HN 0.207 nan 8.380 nan 0.000 0.423 17 Q N 0.710 120.500 119.800 -0.016 0.000 2.096 17 Q HA -0.274 4.064 4.340 -0.003 0.000 0.204 17 Q C 2.132 178.125 176.000 -0.012 0.000 0.982 17 Q CA 1.536 57.330 55.803 -0.014 0.000 0.850 17 Q CB -0.010 28.719 28.738 -0.015 0.000 0.901 17 Q HN 0.274 nan 8.270 nan 0.000 0.422 18 Q N 1.102 120.894 119.800 -0.013 0.000 2.029 18 Q HA -0.266 4.072 4.340 -0.003 0.000 0.209 18 Q C 1.503 177.499 176.000 -0.008 0.000 0.999 18 Q CA 2.455 58.252 55.803 -0.010 0.000 0.857 18 Q CB -0.277 28.455 28.738 -0.011 0.000 0.926 18 Q HN 0.414 nan 8.270 nan 0.000 0.415 19 E N 0.192 120.387 120.200 -0.008 0.000 2.070 19 E HA -0.252 4.096 4.350 -0.003 0.000 0.197 19 E C 1.999 178.597 176.600 -0.004 0.000 1.004 19 E CA 1.528 57.925 56.400 -0.005 0.000 0.805 19 E CB -0.302 29.395 29.700 -0.005 0.000 0.744 19 E HN 0.486 nan 8.360 nan 0.000 0.451 20 K N 0.787 121.183 120.400 -0.006 0.000 2.097 20 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 20 K C 1.631 178.226 176.600 -0.007 0.000 1.049 20 K CA 1.589 57.872 56.287 -0.007 0.000 0.933 20 K CB 0.023 32.518 32.500 -0.009 0.000 0.717 20 K HN 0.008 nan 8.250 nan 0.000 0.442 21 N N 1.287 119.983 118.700 -0.007 0.000 2.142 21 N HA -0.184 4.554 4.740 -0.003 0.000 0.186 21 N C 1.640 177.149 175.510 -0.003 0.000 1.023 21 N CA 1.431 54.477 53.050 -0.007 0.000 0.852 21 N CB -0.261 38.222 38.487 -0.007 0.000 0.998 21 N HN 0.467 nan 8.380 nan 0.000 0.424 22 E N 0.640 120.840 120.200 -0.001 0.000 2.106 22 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 22 E C 1.537 178.141 176.600 0.007 0.000 0.984 22 E CA 0.871 57.273 56.400 0.004 0.000 0.806 22 E CB 0.147 29.849 29.700 0.003 0.000 0.750 22 E HN 0.298 nan 8.360 nan 0.000 0.458 23 Q N -0.027 119.776 119.800 0.004 0.000 2.269 23 Q HA -0.076 4.263 4.340 -0.003 0.000 0.201 23 Q C 1.783 177.787 176.000 0.008 0.000 0.946 23 Q CA 0.722 56.530 55.803 0.008 0.000 0.877 23 Q CB 0.264 29.006 28.738 0.006 0.000 0.963 23 Q HN 0.451 nan 8.270 nan 0.000 0.472 24 E N 0.478 120.678 120.200 0.000 0.000 2.150 24 E HA -0.111 4.238 4.350 -0.003 0.000 0.193 24 E C 2.049 178.649 176.600 0.001 0.000 0.985 24 E CA 0.450 56.845 56.400 -0.007 0.000 0.814 24 E CB 0.085 29.773 29.700 -0.019 0.000 0.752 24 E HN 0.257 nan 8.360 nan 0.000 0.466 25 L N 0.606 121.834 121.223 0.008 0.000 2.027 25 L HA -0.194 4.144 4.340 -0.003 0.000 0.206 25 L C 2.435 179.327 176.870 0.037 0.000 1.074 25 L CA 0.936 55.788 54.840 0.020 0.000 0.745 25 L CB -0.274 41.795 42.059 0.018 0.000 0.898 25 L HN 0.167 nan 8.230 nan 0.000 0.433 26 L N -0.411 120.831 121.223 0.032 0.000 2.042 26 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 26 L C 2.621 179.525 176.870 0.056 0.000 1.076 26 L CA 1.530 56.394 54.840 0.039 0.000 0.749 26 L CB -0.488 41.587 42.059 0.027 0.000 0.893 26 L HN 0.384 nan 8.230 nan 0.000 0.432 27 E N 0.398 120.628 120.200 0.050 0.000 2.051 27 E HA -0.285 4.063 4.350 -0.003 0.000 0.192 27 E C 2.231 178.904 176.600 0.121 0.000 0.991 27 E CA 1.250 57.691 56.400 0.068 0.000 0.799 27 E CB -0.071 29.649 29.700 0.032 0.000 0.748 27 E HN 0.269 nan 8.360 nan 0.000 0.449 28 L N 1.801 123.079 121.223 0.092 0.000 2.013 28 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 28 L C 1.921 178.945 176.870 0.257 0.000 1.073 28 L CA 2.498 57.433 54.840 0.159 0.000 0.753 28 L CB -0.808 41.297 42.059 0.078 0.000 0.890 28 L HN 0.172 nan 8.230 nan 0.000 0.432 29 D N -0.797 119.698 120.400 0.157 0.000 2.182 29 D HA -0.258 4.380 4.640 -0.003 0.000 0.201 29 D C 2.254 178.629 176.300 0.125 0.000 0.986 29 D CA 1.412 55.493 54.000 0.134 0.000 0.847 29 D CB -0.006 40.843 40.800 0.081 0.000 0.942 29 D HN 0.431 nan 8.370 nan 0.000 0.467 30 K N -1.179 119.299 120.400 0.130 0.000 2.076 30 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 30 K C 2.115 178.783 176.600 0.114 0.000 1.051 30 K CA 0.845 57.187 56.287 0.091 0.000 0.949 30 K CB -0.346 32.200 32.500 0.076 0.000 0.726 30 K HN 0.288 nan 8.250 nan 0.000 0.443 31 W N 1.147 122.452 121.300 0.008 0.000 2.388 31 W HA -0.055 4.602 4.660 -0.005 0.000 0.294 31 W C 1.645 178.178 176.519 0.024 0.000 1.212 31 W CA 1.522 58.877 57.345 0.017 0.000 1.271 31 W CB -0.215 29.305 29.460 0.099 0.000 1.126 31 W HN 0.108 nan 8.180 nan 0.000 0.535 32 A N -0.145 122.809 122.820 0.224 0.000 2.076 32 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 32 A C 2.023 179.489 177.584 -0.197 0.000 1.160 32 A CA 2.015 54.070 52.037 0.030 0.000 0.653 32 A CB -1.189 17.969 19.000 0.262 0.000 0.801 32 A HN 0.340 nan 8.150 nan 0.000 0.455 33 S N -0.997 114.563 115.700 -0.233 0.000 2.436 33 S HA 0.041 4.509 4.470 -0.003 0.000 0.228 33 S C 1.691 176.022 174.600 -0.449 0.000 1.014 33 S CA 0.634 58.693 58.200 -0.235 0.000 0.950 33 S CB -0.434 62.680 63.200 -0.143 0.000 0.784 33 S HN 0.531 nan 8.310 nan 0.000 0.504 34 L N -0.009 120.722 121.223 -0.819 0.000 2.189 34 L HA -0.150 4.189 4.340 -0.003 0.000 0.214 34 L C 1.681 177.853 176.870 -1.163 0.000 1.097 34 L CA 1.391 55.547 54.840 -1.141 0.000 0.764 34 L CB -0.298 40.727 42.059 -1.724 0.000 0.900 34 L HN 0.541 nan 8.230 nan 0.000 0.436 35 W N -1.229 119.893 121.300 -0.298 0.000 2.640 35 W HA 0.065 4.726 4.660 0.002 0.000 0.268 35 W C 1.364 177.799 176.519 -0.140 0.000 1.263 35 W CA -0.628 56.581 57.345 -0.227 0.000 1.344 35 W CB -0.584 28.712 29.460 -0.274 0.000 1.093 35 W HN -0.005 nan 8.180 nan 0.000 0.603 36 N N 0.000 118.668 118.700 -0.053 0.000 1.763 36 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 36 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 36 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 36 N HN 0.000 nan 8.380 nan 0.000 0.667