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 1nau_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQGTTSEYSK YLDSRRAQDF VQWLMNT 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 S HA 0.000 4.556 4.470 0.143 0.000 0.327 1 S C 0.000 174.782 174.600 0.303 0.000 1.055 1 S CA 0.000 58.288 58.200 0.146 0.000 1.107 1 S CB 0.000 63.251 63.200 0.085 0.000 0.593 2 Q N 1.141 121.090 119.800 0.247 0.000 2.033 2 Q HA -0.015 4.423 4.340 0.162 0.000 0.196 2 Q C 0.568 176.743 176.000 0.292 0.000 0.970 2 Q CA 0.697 56.623 55.803 0.205 0.000 0.828 2 Q CB 0.377 29.190 28.738 0.125 0.000 0.895 2 Q HN 0.447 8.833 8.270 0.192 0.000 0.440 3 G N -1.007 107.985 108.800 0.319 0.000 2.693 3 G HA2 -0.255 3.861 3.960 0.261 0.000 0.226 3 G HA3 -0.255 4.033 3.960 0.387 -0.096 0.226 3 G C -1.620 173.462 174.900 0.303 0.000 1.354 3 G CA -0.575 44.722 45.100 0.328 0.000 0.873 3 G HN -0.281 8.160 8.290 0.252 0.000 0.562 4 T N -1.572 113.095 114.554 0.187 0.000 3.008 4 T HA 0.270 4.710 4.350 0.149 0.000 0.328 4 T C 0.262 174.819 174.700 -0.239 0.000 1.020 4 T CA -2.007 60.127 62.100 0.057 0.000 1.043 4 T CB 1.569 70.449 68.868 0.020 0.000 1.010 4 T HN 0.131 8.429 8.240 0.098 0.000 0.466 5 T N 5.585 119.803 114.554 -0.560 0.000 13.579 5 T HA -0.656 2.747 4.350 -1.578 0.000 0.417 5 T C 1.103 175.203 174.700 -1.001 0.000 1.443 5 T CA 3.278 64.803 62.100 -0.957 0.000 2.337 5 T CB -0.279 68.362 68.868 -0.377 0.000 2.774 5 T HN 0.393 8.532 8.240 -0.169 0.000 0.496 6 S N 1.179 116.574 115.700 -0.508 0.000 2.407 6 S HA -0.316 3.939 4.470 -0.359 0.000 0.235 6 S C 1.807 176.192 174.600 -0.359 0.000 1.036 6 S CA 3.014 60.995 58.200 -0.366 0.000 1.013 6 S CB -0.411 62.657 63.200 -0.220 0.000 0.820 6 S HN 0.107 8.193 8.310 -0.373 0.000 0.476 7 E N 0.387 120.387 120.200 -0.333 0.000 2.031 7 E HA -0.296 3.942 4.350 -0.187 0.000 0.193 7 E C 2.700 179.023 176.600 -0.460 0.000 0.994 7 E CA 2.691 58.937 56.400 -0.256 0.000 0.800 7 E CB -0.122 29.506 29.700 -0.120 0.000 0.752 7 E HN -0.148 7.994 8.360 -0.324 0.023 0.447 8 Y N -3.139 116.787 120.300 -0.623 0.000 2.373 8 Y HA -0.171 2.710 4.550 -2.782 0.000 0.293 8 Y C 2.128 177.474 175.900 -0.923 0.000 1.129 8 Y CA 0.095 57.427 58.100 -1.280 0.000 1.226 8 Y CB -1.206 36.828 38.460 -0.711 0.000 1.000 8 Y HN -0.607 7.380 8.280 -0.487 0.000 0.549 9 S N 0.029 115.460 115.700 -0.448 0.000 2.402 9 S HA -0.336 4.090 4.470 -0.073 0.000 0.233 9 S C 2.186 176.661 174.600 -0.207 0.000 1.030 9 S CA 3.401 61.453 58.200 -0.247 0.000 1.003 9 S CB -0.315 62.714 63.200 -0.285 0.000 0.813 9 S HN 0.080 7.865 8.310 -0.692 0.110 0.477 10 K N 0.515 120.752 120.400 -0.272 0.000 2.002 10 K HA -0.241 4.016 4.320 -0.105 0.000 0.209 10 K C 2.254 178.787 176.600 -0.112 0.000 1.048 10 K CA 2.289 58.480 56.287 -0.161 0.000 0.930 10 K CB -0.315 32.110 32.500 -0.125 0.000 0.714 10 K HN -0.499 7.510 8.250 -0.363 0.024 0.438 11 Y N -6.556 113.584 120.300 -0.268 0.000 2.496 11 Y HA 0.121 4.457 4.550 -0.323 0.020 0.313 11 Y C -0.728 174.996 175.900 -0.292 0.000 1.184 11 Y CA -2.196 55.620 58.100 -0.473 0.000 1.275 11 Y CB -1.698 35.963 38.460 -1.332 0.000 1.103 11 Y HN -0.367 7.467 8.280 -0.604 0.085 0.513 12 L N -1.883 119.320 121.223 -0.032 0.000 2.878 12 L HA 0.194 4.573 4.340 0.064 0.000 0.253 12 L C -0.482 176.401 176.870 0.021 0.000 1.135 12 L CA -0.146 54.711 54.840 0.027 0.000 0.943 12 L CB 1.202 43.295 42.059 0.057 0.000 1.307 12 L HN -0.699 7.252 8.230 -0.096 0.222 0.545 13 D N 0.135 120.534 120.400 -0.001 0.000 2.166 13 D HA -0.125 4.518 4.640 0.005 0.000 0.295 13 D C 0.595 176.908 176.300 0.021 0.000 1.145 13 D CA 1.260 55.262 54.000 0.002 0.000 0.901 13 D CB 1.400 42.189 40.800 -0.017 0.000 0.957 13 D HN -0.578 7.656 8.370 -0.025 0.122 0.301 14 S N -0.501 115.211 115.700 0.021 0.000 3.224 14 S HA -0.039 4.451 4.470 0.032 0.000 0.171 14 S C 1.094 175.722 174.600 0.046 0.000 0.846 14 S CA 1.117 59.335 58.200 0.030 0.000 1.328 14 S CB 0.490 63.703 63.200 0.021 0.000 0.614 14 S HN 0.181 8.497 8.310 0.011 0.000 0.578 15 R N 2.973 123.499 120.500 0.045 0.000 2.133 15 R HA -0.391 3.983 4.340 0.057 0.000 0.245 15 R C 2.167 178.518 176.300 0.084 0.000 1.137 15 R CA 3.079 59.214 56.100 0.057 0.000 0.947 15 R CB -0.391 29.937 30.300 0.047 0.000 0.865 15 R HN 0.549 8.839 8.270 0.034 0.000 0.437 16 R N -2.197 118.352 120.500 0.083 0.000 2.096 16 R HA -0.234 4.198 4.340 0.153 0.000 0.235 16 R C 2.216 178.611 176.300 0.157 0.000 1.127 16 R CA 2.908 59.079 56.100 0.118 0.000 0.968 16 R CB -0.692 29.653 30.300 0.074 0.000 0.861 16 R HN 0.373 8.678 8.270 0.059 0.000 0.440 17 A N -1.245 121.641 122.820 0.111 0.000 1.972 17 A HA -0.109 4.461 4.320 0.163 -0.153 0.219 17 A C 2.089 179.789 177.584 0.193 0.000 1.169 17 A CA 2.807 54.932 52.037 0.146 0.000 0.635 17 A CB -0.692 18.367 19.000 0.097 0.000 0.810 17 A HN -0.223 7.959 8.150 0.078 0.015 0.446 18 Q N -1.858 118.032 119.800 0.149 0.000 2.119 18 Q HA -0.280 4.134 4.340 0.124 0.000 0.201 18 Q C 2.705 178.803 176.000 0.164 0.000 0.972 18 Q CA 2.292 58.175 55.803 0.133 0.000 0.847 18 Q CB -0.754 28.039 28.738 0.092 0.000 0.903 18 Q HN -0.271 7.924 8.270 0.124 0.149 0.433 19 D N 1.310 121.825 120.400 0.192 0.000 2.117 19 D HA -0.231 4.496 4.640 0.145 0.000 0.198 19 D C 2.483 178.940 176.300 0.263 0.000 0.982 19 D CA 4.036 58.154 54.000 0.196 0.000 0.828 19 D CB -0.289 40.619 40.800 0.181 0.000 0.967 19 D HN -0.397 8.000 8.370 0.189 0.087 0.464 20 F N -0.322 119.682 119.950 0.091 0.000 2.134 20 F HA -0.291 4.341 4.527 0.174 0.000 0.299 20 F C 1.996 177.946 175.800 0.251 0.000 1.097 20 F CA 3.647 61.738 58.000 0.151 0.000 1.264 20 F CB -0.039 38.991 39.000 0.049 0.000 1.001 20 F HN 0.057 8.680 8.300 0.538 0.000 0.479 21 V N -2.197 117.903 119.914 0.310 0.000 2.379 21 V HA -0.438 3.791 4.120 0.182 0.000 0.245 21 V C 1.794 177.957 176.094 0.115 0.000 1.044 21 V CA 4.057 66.468 62.300 0.184 0.000 1.036 21 V CB -1.008 30.895 31.823 0.134 0.000 0.664 21 V HN -0.062 8.308 8.190 0.300 0.000 0.453 22 Q N 1.152 121.026 119.800 0.124 0.000 2.112 22 Q HA -0.283 4.083 4.340 0.045 0.000 0.206 22 Q C 1.901 177.944 176.000 0.072 0.000 0.987 22 Q CA 3.016 58.869 55.803 0.083 0.000 0.858 22 Q CB -0.703 28.091 28.738 0.092 0.000 0.905 22 Q HN -0.131 8.230 8.270 0.152 0.000 0.420 23 W N 0.144 121.395 121.300 -0.081 0.000 2.413 23 W HA -0.262 4.329 4.660 -0.115 0.000 0.315 23 W C 1.525 177.968 176.519 -0.127 0.000 1.186 23 W CA 3.411 60.672 57.345 -0.141 0.000 1.326 23 W CB -0.201 29.095 29.460 -0.274 0.000 1.153 23 W HN -0.175 8.060 8.180 0.285 0.116 0.489 24 L N 1.111 122.059 121.223 -0.458 0.000 2.051 24 L HA -0.401 3.084 4.340 -1.424 0.000 0.214 24 L C 2.368 178.965 176.870 -0.455 0.000 1.076 24 L CA 3.182 57.606 54.840 -0.693 0.000 0.758 24 L CB -0.159 41.790 42.059 -0.183 0.000 0.890 24 L HN 0.142 8.449 8.230 0.129 0.000 0.433 25 M N -2.422 117.034 119.600 -0.241 0.000 2.067 25 M HA -0.398 3.993 4.480 -0.147 0.000 0.260 25 M C 1.818 178.003 176.300 -0.192 0.000 1.069 25 M CA 3.437 58.639 55.300 -0.163 0.000 1.117 25 M CB -0.211 32.342 32.600 -0.078 0.000 1.334 25 M HN 0.145 8.323 8.290 -0.157 0.018 0.407 26 N N -2.260 116.323 118.700 -0.195 0.000 2.149 26 N HA -0.121 4.549 4.740 -0.116 0.000 0.188 26 N C 1.149 176.521 175.510 -0.230 0.000 1.019 26 N CA 1.796 54.745 53.050 -0.168 0.000 0.857 26 N CB 0.282 38.701 38.487 -0.113 0.000 0.997 26 N HN -0.388 7.887 8.380 -0.175 0.000 0.426 27 T N 0.000 114.312 114.554 -0.403 0.000 3.816 27 T HA 0.000 4.184 4.350 -0.277 0.000 0.228 27 T CA 0.000 61.853 62.100 -0.412 0.000 1.349 27 T CB 0.000 68.438 68.868 -0.717 0.000 0.612 27 T HN 0.000 7.894 8.240 -0.562 0.009 0.658