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 1tyl_1_D DATA FIRST_RESID 3 DATA SEQUENCE NQHLCGSHLV EALYLVCGER GFFYTPKT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.566 175.510 0.093 0.000 1.280 3 N CA 0.000 53.095 53.050 0.074 0.000 0.885 3 N CB 0.000 38.535 38.487 0.079 0.000 1.341 4 Q N 0.486 120.347 119.800 0.101 0.000 2.181 4 Q HA -0.142 4.155 4.340 -0.071 0.000 0.205 4 Q C 1.486 177.581 176.000 0.157 0.000 0.980 4 Q CA 1.420 57.292 55.803 0.116 0.000 0.862 4 Q CB -0.007 28.796 28.738 0.109 0.000 0.905 4 Q HN 0.652 nan 8.270 nan 0.000 0.429 5 H N -0.279 118.830 119.070 0.065 0.000 2.326 5 H HA -0.106 4.416 4.556 -0.057 0.000 0.301 5 H C 1.914 177.277 175.328 0.059 0.000 1.081 5 H CA 1.386 57.472 56.048 0.063 0.000 1.334 5 H CB 0.132 29.921 29.762 0.045 0.000 1.385 5 H HN 0.249 nan 8.280 nan 0.000 0.504 6 L N -0.278 120.964 121.223 0.031 0.000 2.056 6 L HA -0.194 4.104 4.340 -0.071 0.000 0.207 6 L C 3.201 180.122 176.870 0.086 0.000 1.078 6 L CA 0.897 55.738 54.840 0.002 0.000 0.749 6 L CB -0.540 41.562 42.059 0.072 0.000 0.901 6 L HN 0.394 nan 8.230 nan 0.000 0.433 7 C N 0.671 120.029 119.300 0.098 0.000 2.429 7 C HA -0.098 4.319 4.460 -0.071 0.000 0.277 7 C C 2.928 177.975 174.990 0.094 0.000 1.262 7 C CA 0.930 60.019 59.018 0.118 0.000 1.733 7 C CB -1.280 26.507 27.740 0.079 0.000 2.010 7 C HN 0.651 nan 8.230 nan 0.000 0.483 8 G N -0.560 108.268 108.800 0.048 0.000 2.440 8 G HA2 -0.280 3.637 3.960 -0.071 0.000 0.218 8 G HA3 -0.280 3.637 3.960 -0.071 0.000 0.218 8 G C 1.938 176.749 174.900 -0.149 0.000 1.154 8 G CA 1.297 46.403 45.100 0.010 0.000 0.767 8 G HN 0.604 nan 8.290 nan 0.000 0.552 9 S N -0.292 115.280 115.700 -0.213 0.000 2.370 9 S HA -0.179 4.248 4.470 -0.071 0.000 0.226 9 S C 2.182 176.594 174.600 -0.313 0.000 1.033 9 S CA 1.590 59.605 58.200 -0.310 0.000 1.011 9 S CB -0.472 62.493 63.200 -0.393 0.000 0.852 9 S HN 0.595 nan 8.310 nan 0.000 0.457 10 H N 0.737 119.742 119.070 -0.108 0.000 2.395 10 H HA 0.078 4.608 4.556 -0.043 0.000 0.299 10 H C 2.231 177.507 175.328 -0.088 0.000 1.070 10 H CA 1.346 57.346 56.048 -0.080 0.000 1.356 10 H CB -0.368 29.361 29.762 -0.055 0.000 1.401 10 H HN 0.374 nan 8.280 nan 0.000 0.524 11 L N 0.818 122.052 121.223 0.019 0.000 2.017 11 L HA -0.158 4.139 4.340 -0.071 0.000 0.208 11 L C 2.858 179.635 176.870 -0.156 0.000 1.073 11 L CA 1.400 56.216 54.840 -0.040 0.000 0.745 11 L CB -0.528 41.542 42.059 0.020 0.000 0.894 11 L HN 0.181 nan 8.230 nan 0.000 0.432 12 V N -2.929 116.835 119.914 -0.251 0.000 2.515 12 V HA -0.217 3.860 4.120 -0.071 0.000 0.250 12 V C 2.018 178.037 176.094 -0.125 0.000 1.058 12 V CA 1.588 63.734 62.300 -0.257 0.000 1.064 12 V CB -0.637 31.025 31.823 -0.268 0.000 0.675 12 V HN 0.438 nan 8.190 nan 0.000 0.461 13 E N 0.926 121.073 120.200 -0.088 0.000 2.106 13 E HA -0.051 4.257 4.350 -0.071 0.000 0.192 13 E C 2.398 179.022 176.600 0.041 0.000 0.984 13 E CA 1.304 57.702 56.400 -0.003 0.000 0.806 13 E CB -0.349 29.330 29.700 -0.035 0.000 0.750 13 E HN 0.740 nan 8.360 nan 0.000 0.458 14 A N 0.931 123.733 122.820 -0.029 0.000 1.898 14 A HA -0.137 4.141 4.320 -0.071 0.000 0.216 14 A C 2.138 179.643 177.584 -0.130 0.000 1.181 14 A CA 0.920 52.929 52.037 -0.047 0.000 0.620 14 A CB -0.554 18.421 19.000 -0.043 0.000 0.819 14 A HN 0.142 nan 8.150 nan 0.000 0.442 15 L N -1.853 119.197 121.223 -0.288 0.000 2.083 15 L HA -0.194 4.104 4.340 -0.071 0.000 0.209 15 L C 2.577 179.189 176.870 -0.431 0.000 1.083 15 L CA 1.709 56.221 54.840 -0.547 0.000 0.752 15 L CB -0.641 40.700 42.059 -1.198 0.000 0.899 15 L HN 0.643 nan 8.230 nan 0.000 0.433 16 Y N 0.813 120.938 120.300 -0.292 0.000 2.128 16 Y HA -0.282 4.235 4.550 -0.055 0.000 0.284 16 Y C 2.264 178.176 175.900 0.020 0.000 1.154 16 Y CA 1.697 59.828 58.100 0.051 0.000 1.149 16 Y CB -0.234 38.283 38.460 0.095 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.189 119.920 121.223 -0.190 0.000 2.072 17 L HA -0.171 4.126 4.340 -0.071 0.000 0.205 17 L C 2.363 179.124 176.870 -0.181 0.000 1.079 17 L CA 1.024 55.731 54.840 -0.221 0.000 0.752 17 L CB -0.683 41.361 42.059 -0.026 0.000 0.906 17 L HN 0.129 nan 8.230 nan 0.000 0.436 18 V N -1.003 118.831 119.914 -0.133 0.000 2.323 18 V HA -0.256 3.822 4.120 -0.071 0.000 0.244 18 V C 2.456 178.500 176.094 -0.084 0.000 1.041 18 V CA 1.712 63.955 62.300 -0.095 0.000 1.025 18 V CB -0.344 31.431 31.823 -0.080 0.000 0.656 18 V HN 0.553 nan 8.190 nan 0.000 0.451 19 C N -0.284 118.964 119.300 -0.088 0.000 2.467 19 C HA 0.378 4.796 4.460 -0.071 0.000 0.279 19 C C 2.004 176.981 174.990 -0.022 0.000 1.347 19 C CA -0.001 59.017 59.018 -0.000 0.000 1.748 19 C CB -1.409 26.409 27.740 0.131 0.000 1.977 19 C HN 0.808 nan 8.230 nan 0.000 0.501 20 G N 0.969 109.691 108.800 -0.130 0.000 2.596 20 G HA2 -0.394 3.523 3.960 -0.071 0.000 0.295 20 G HA3 -0.394 3.523 3.960 -0.071 0.000 0.295 20 G C 0.600 175.470 174.900 -0.050 0.000 1.240 20 G CA 0.930 45.940 45.100 -0.149 0.000 0.985 20 G HN 0.377 nan 8.290 nan 0.000 0.555 21 E N 0.360 120.544 120.200 -0.026 0.000 2.333 21 E HA 0.005 4.312 4.350 -0.071 0.000 0.198 21 E C 2.719 179.338 176.600 0.032 0.000 1.007 21 E CA 1.363 57.767 56.400 0.007 0.000 0.845 21 E CB -0.090 29.612 29.700 0.003 0.000 0.766 21 E HN 0.503 nan 8.360 nan 0.000 0.507 22 R N -0.672 119.855 120.500 0.044 0.000 2.115 22 R HA 0.096 4.393 4.340 -0.071 0.000 0.230 22 R C 1.102 177.468 176.300 0.111 0.000 1.111 22 R CA 0.672 56.815 56.100 0.071 0.000 0.976 22 R CB -0.220 30.124 30.300 0.073 0.000 0.870 22 R HN 0.218 nan 8.270 nan 0.000 0.445 23 G N 0.064 108.953 108.800 0.148 0.000 2.760 23 G HA2 -0.171 3.747 3.960 -0.071 0.000 0.246 23 G HA3 -0.171 3.747 3.960 -0.071 0.000 0.246 23 G C -0.477 174.622 174.900 0.331 0.000 1.359 23 G CA -0.243 44.952 45.100 0.159 0.000 0.861 23 G HN 0.336 nan 8.290 nan 0.000 0.541 24 F N -3.461 116.569 119.950 0.134 0.000 2.773 24 F HA 0.815 5.296 4.527 -0.077 0.000 0.314 24 F C -1.448 174.496 175.800 0.241 0.000 1.160 24 F CA -2.222 55.909 58.000 0.219 0.000 0.920 24 F CB 0.731 39.832 39.000 0.167 0.000 1.323 24 F HN 0.616 nan 8.300 nan 0.000 0.457 25 F N 1.683 121.746 119.950 0.189 0.000 2.495 25 F HA 0.557 5.042 4.527 -0.069 0.000 0.327 25 F C -1.119 174.874 175.800 0.323 0.000 1.103 25 F CA -1.166 56.902 58.000 0.114 0.000 0.949 25 F CB 1.880 40.922 39.000 0.069 0.000 1.142 25 F HN 0.600 nan 8.300 nan 0.000 0.457 26 Y N 2.238 122.698 120.300 0.267 0.000 2.331 26 Y HA 0.525 5.043 4.550 -0.053 0.000 0.334 26 Y C -0.443 175.565 175.900 0.180 0.000 0.960 26 Y CA -0.864 57.400 58.100 0.272 0.000 1.130 26 Y CB 1.571 40.222 38.460 0.318 0.000 1.164 26 Y HN 0.580 nan 8.280 nan 0.000 0.458 27 T N 4.756 119.013 114.554 -0.495 0.000 3.038 27 T HA 0.334 4.641 4.350 -0.071 0.000 0.344 27 T C -2.239 172.172 174.700 -0.482 0.000 1.054 27 T CA -1.918 59.974 62.100 -0.347 0.000 1.092 27 T CB 1.370 70.182 68.868 -0.094 0.000 1.031 27 T HN 0.447 nan 8.240 nan 0.000 0.482 28 P HA -0.070 nan 4.420 nan 0.000 0.218 28 P C 1.220 178.451 177.300 -0.114 0.000 1.147 28 P CA 1.979 64.936 63.100 -0.238 0.000 0.827 28 P CB 0.135 31.814 31.700 -0.036 0.000 0.778 29 K N -2.020 118.321 120.400 -0.097 0.000 2.831 29 K HA 0.691 4.969 4.320 -0.071 0.000 0.251 29 K C 1.068 177.639 176.600 -0.048 0.000 1.221 29 K CA 1.538 57.795 56.287 -0.049 0.000 0.976 29 K CB -0.450 32.034 32.500 -0.026 0.000 1.745 29 K HN 0.299 nan 8.250 nan 0.000 0.414 30 T N 0.000 114.532 114.554 -0.037 0.000 3.816 30 T HA 0.000 4.307 4.350 -0.071 0.000 0.228 30 T CA 0.000 nan 62.100 nan 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658