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 1tym_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.781 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N 3.289 122.965 119.914 -0.396 0.000 2.901 2 V HA 0.087 4.200 4.120 -0.011 0.000 0.307 2 V C -0.336 175.763 176.094 0.009 0.000 1.084 2 V CA 0.338 62.516 62.300 -0.204 0.000 1.184 2 V CB 0.823 32.458 31.823 -0.314 0.000 0.941 2 V HN 0.691 nan 8.190 nan 0.000 0.493 3 N N 4.212 122.902 118.700 -0.016 0.000 2.898 3 N HA 0.471 5.205 4.740 -0.011 0.000 0.245 3 N C -0.791 174.688 175.510 -0.051 0.000 1.185 3 N CA -0.477 52.567 53.050 -0.009 0.000 0.879 3 N CB 0.469 38.948 38.487 -0.014 0.000 1.157 3 N HN 0.843 nan 8.380 nan 0.000 0.503 4 Q N -0.118 119.650 119.800 -0.054 0.000 2.687 4 Q HA 0.347 4.681 4.340 -0.011 0.000 0.295 4 Q C -1.312 174.628 176.000 -0.101 0.000 0.920 4 Q CA -0.934 54.811 55.803 -0.097 0.000 0.766 4 Q CB 0.763 29.474 28.738 -0.045 0.000 1.467 4 Q HN 0.203 nan 8.270 nan 0.000 0.415 5 H N 0.783 119.859 119.070 0.010 0.000 2.975 5 H HA 0.249 4.796 4.556 -0.014 0.000 0.303 5 H C -0.669 174.675 175.328 0.026 0.000 1.023 5 H CA 0.464 56.525 56.048 0.021 0.000 1.473 5 H CB 0.315 30.087 29.762 0.016 0.000 1.498 5 H HN 0.364 nan 8.280 nan 0.000 0.549 6 L N 4.698 126.005 121.223 0.140 0.000 2.316 6 L HA 0.293 4.627 4.340 -0.011 0.000 0.280 6 L C -0.344 176.604 176.870 0.131 0.000 1.006 6 L CA -0.315 54.597 54.840 0.120 0.000 0.836 6 L CB 1.040 43.162 42.059 0.104 0.000 1.221 6 L HN 0.548 nan 8.230 nan 0.000 0.418 7 C N 1.865 121.253 119.300 0.146 0.000 2.779 7 C HA 0.885 5.339 4.460 -0.011 0.000 0.314 7 C C 1.146 176.191 174.990 0.093 0.000 1.231 7 C CA 0.113 59.204 59.018 0.122 0.000 1.652 7 C CB 1.238 29.046 27.740 0.113 0.000 2.198 7 C HN 1.079 nan 8.230 nan 0.000 0.483 8 G N 2.342 111.172 108.800 0.050 0.000 2.611 8 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.301 8 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.301 8 G C 1.194 176.001 174.900 -0.155 0.000 1.233 8 G CA 1.101 46.183 45.100 -0.030 0.000 0.993 8 G HN 1.607 nan 8.290 nan 0.000 0.553 9 S N -0.631 114.922 115.700 -0.246 0.000 2.453 9 S HA -0.064 4.399 4.470 -0.011 0.000 0.231 9 S C 1.760 176.167 174.600 -0.321 0.000 1.005 9 S CA 1.816 59.829 58.200 -0.310 0.000 0.949 9 S CB -0.398 62.614 63.200 -0.315 0.000 0.774 9 S HN 0.717 nan 8.310 nan 0.000 0.510 10 H N 0.963 119.992 119.070 -0.069 0.000 2.357 10 H HA 0.099 4.637 4.556 -0.030 0.000 0.301 10 H C 2.168 177.457 175.328 -0.064 0.000 1.082 10 H CA 1.326 57.344 56.048 -0.050 0.000 1.342 10 H CB -0.614 29.134 29.762 -0.023 0.000 1.389 10 H HN 0.339 nan 8.280 nan 0.000 0.511 11 L N 0.830 122.060 121.223 0.011 0.000 1.989 11 L HA -0.141 4.192 4.340 -0.011 0.000 0.211 11 L C 2.482 179.246 176.870 -0.177 0.000 1.071 11 L CA 1.233 56.045 54.840 -0.046 0.000 0.749 11 L CB -0.971 41.075 42.059 -0.020 0.000 0.890 11 L HN -0.032 nan 8.230 nan 0.000 0.431 12 V N 0.030 119.762 119.914 -0.304 0.000 2.282 12 V HA -0.285 3.828 4.120 -0.011 0.000 0.249 12 V C 2.672 178.589 176.094 -0.294 0.000 1.057 12 V CA 2.001 64.068 62.300 -0.389 0.000 1.032 12 V CB -0.734 30.864 31.823 -0.375 0.000 0.645 12 V HN 0.484 nan 8.190 nan 0.000 0.447 13 E N 0.066 120.175 120.200 -0.150 0.000 2.106 13 E HA -0.155 4.189 4.350 -0.011 0.000 0.192 13 E C 2.369 178.966 176.600 -0.005 0.000 0.984 13 E CA 1.375 57.751 56.400 -0.040 0.000 0.806 13 E CB -0.458 29.239 29.700 -0.006 0.000 0.750 13 E HN 0.588 nan 8.360 nan 0.000 0.458 14 A N 1.540 124.349 122.820 -0.017 0.000 1.865 14 A HA -0.174 4.140 4.320 -0.011 0.000 0.217 14 A C 2.402 179.941 177.584 -0.076 0.000 1.191 14 A CA 1.238 53.311 52.037 0.061 0.000 0.623 14 A CB -0.847 18.223 19.000 0.116 0.000 0.826 14 A HN 0.175 nan 8.150 nan 0.000 0.444 15 L N -2.154 118.893 121.223 -0.294 0.000 2.012 15 L HA -0.247 4.086 4.340 -0.011 0.000 0.210 15 L C 2.604 179.188 176.870 -0.476 0.000 1.073 15 L CA 2.064 56.577 54.840 -0.544 0.000 0.748 15 L CB -0.770 40.675 42.059 -1.024 0.000 0.891 15 L HN 0.593 nan 8.230 nan 0.000 0.431 16 Y N 0.525 120.509 120.300 -0.527 0.000 2.081 16 Y HA -0.345 4.206 4.550 0.001 0.000 0.280 16 Y C 2.390 178.286 175.900 -0.006 0.000 1.163 16 Y CA 2.044 60.087 58.100 -0.095 0.000 1.135 16 Y CB -0.335 38.128 38.460 0.004 0.000 0.970 16 Y HN 0.057 nan 8.280 nan 0.000 0.498 17 L N -0.717 120.499 121.223 -0.012 0.000 2.005 17 L HA -0.125 4.208 4.340 -0.011 0.000 0.207 17 L C 2.334 179.173 176.870 -0.052 0.000 1.072 17 L CA 1.788 56.608 54.840 -0.033 0.000 0.744 17 L CB -1.072 41.044 42.059 0.094 0.000 0.895 17 L HN 0.131 nan 8.230 nan 0.000 0.433 18 V N -0.991 118.895 119.914 -0.048 0.000 2.407 18 V HA -0.319 3.794 4.120 -0.011 0.000 0.248 18 V C 2.501 178.542 176.094 -0.088 0.000 1.055 18 V CA 1.861 64.103 62.300 -0.097 0.000 1.049 18 V CB -0.632 31.066 31.823 -0.208 0.000 0.662 18 V HN 0.667 nan 8.190 nan 0.000 0.455 19 C N -0.492 118.765 119.300 -0.071 0.000 2.468 19 C HA 0.404 4.858 4.460 -0.011 0.000 0.277 19 C C 1.937 176.917 174.990 -0.018 0.000 1.400 19 C CA -0.000 59.012 59.018 -0.009 0.000 1.770 19 C CB -1.392 26.411 27.740 0.106 0.000 1.905 19 C HN 0.812 nan 8.230 nan 0.000 0.519 20 G N 1.118 109.869 108.800 -0.083 0.000 2.596 20 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.295 20 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.295 20 G C 0.545 175.402 174.900 -0.072 0.000 1.240 20 G CA 0.697 45.734 45.100 -0.105 0.000 0.985 20 G HN 0.477 nan 8.290 nan 0.000 0.555 21 E N 0.450 120.626 120.200 -0.040 0.000 2.338 21 E HA -0.002 4.342 4.350 -0.011 0.000 0.197 21 E C 2.711 179.319 176.600 0.012 0.000 1.007 21 E CA 0.635 57.028 56.400 -0.013 0.000 0.849 21 E CB -0.028 29.666 29.700 -0.009 0.000 0.774 21 E HN 0.448 nan 8.360 nan 0.000 0.506 22 R N 0.101 120.614 120.500 0.023 0.000 2.092 22 R HA -0.004 4.330 4.340 -0.011 0.000 0.231 22 R C 1.105 177.445 176.300 0.068 0.000 1.119 22 R CA 0.713 56.839 56.100 0.045 0.000 0.970 22 R CB -0.125 30.206 30.300 0.051 0.000 0.864 22 R HN 0.196 nan 8.270 nan 0.000 0.440 23 G N 0.006 108.865 108.800 0.098 0.000 2.725 23 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.220 23 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.220 23 G C -0.421 174.612 174.900 0.223 0.000 1.357 23 G CA -0.167 45.001 45.100 0.114 0.000 0.866 23 G HN 0.345 nan 8.290 nan 0.000 0.548 24 F N -2.433 117.570 119.950 0.087 0.000 2.745 24 F HA 0.848 5.368 4.527 -0.011 0.000 0.316 24 F C -0.685 175.209 175.800 0.156 0.000 1.155 24 F CA -1.807 56.224 58.000 0.052 0.000 0.937 24 F CB 1.124 40.104 39.000 -0.034 0.000 1.361 24 F HN 1.199 nan 8.300 nan 0.000 0.472 25 F N 0.818 120.931 119.950 0.270 0.000 2.529 25 F HA 0.679 5.202 4.527 -0.007 0.000 0.320 25 F C -1.920 174.100 175.800 0.367 0.000 1.118 25 F CA -1.623 56.473 58.000 0.160 0.000 0.915 25 F CB 1.319 40.363 39.000 0.072 0.000 1.161 25 F HN 0.681 nan 8.300 nan 0.000 0.445 26 Y N 3.641 124.119 120.300 0.296 0.000 2.388 26 Y HA 0.569 5.123 4.550 0.007 0.000 0.328 26 Y C -0.660 175.365 175.900 0.209 0.000 0.963 26 Y CA -0.986 57.254 58.100 0.233 0.000 1.240 26 Y CB 1.380 40.014 38.460 0.290 0.000 1.118 26 Y HN 0.832 nan 8.280 nan 0.000 0.484 27 T N 5.080 119.493 114.554 -0.236 0.000 3.064 27 T HA 0.326 4.669 4.350 -0.011 0.000 0.367 27 T C -2.080 172.434 174.700 -0.310 0.000 1.202 27 T CA -1.434 60.548 62.100 -0.196 0.000 1.133 27 T CB 1.107 70.017 68.868 0.069 0.000 1.074 27 T HN 0.536 nan 8.240 nan 0.000 0.519 28 P HA 0.136 nan 4.420 nan 0.000 0.235 28 P C 0.323 177.551 177.300 -0.121 0.000 1.177 28 P CA -0.008 62.900 63.100 -0.320 0.000 0.785 28 P CB 0.262 31.765 31.700 -0.327 0.000 0.885 29 K N 1.695 122.037 120.400 -0.096 0.000 2.367 29 K HA 0.319 4.632 4.320 -0.011 0.000 0.275 29 K C 0.666 177.251 176.600 -0.025 0.000 1.125 29 K CA 1.148 57.409 56.287 -0.042 0.000 1.133 29 K CB -0.982 31.498 32.500 -0.033 0.000 0.875 29 K HN 0.420 nan 8.250 nan 0.000 0.467 30 T N 0.000 114.546 114.554 -0.013 0.000 3.816 30 T HA 0.000 4.343 4.350 -0.011 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