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 1ev6_1_F 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 0.000 175.841 175.800 0.069 0.000 0.967 1 F CA 0.000 58.026 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 V N 0.848 120.933 119.914 0.285 0.000 2.332 2 V HA -0.272 3.697 4.120 -0.252 0.000 0.248 2 V C 1.916 178.132 176.094 0.205 0.000 1.055 2 V CA 2.479 64.896 62.300 0.195 0.000 1.038 2 V CB -0.542 31.353 31.823 0.121 0.000 0.651 2 V HN 0.711 nan 8.190 nan 0.000 0.450 3 N N 0.064 118.871 118.700 0.177 0.000 2.094 3 N HA -0.213 4.376 4.740 -0.252 0.000 0.191 3 N C 1.903 177.493 175.510 0.134 0.000 1.023 3 N CA 1.514 54.643 53.050 0.132 0.000 0.857 3 N CB -0.378 38.172 38.487 0.105 0.000 1.013 3 N HN 0.520 nan 8.380 nan 0.000 0.426 4 Q N -0.783 119.115 119.800 0.162 0.000 2.119 4 Q HA -0.084 4.105 4.340 -0.252 0.000 0.201 4 Q C 1.855 177.928 176.000 0.122 0.000 0.972 4 Q CA 1.155 57.033 55.803 0.125 0.000 0.847 4 Q CB -0.443 28.360 28.738 0.109 0.000 0.903 4 Q HN 0.595 nan 8.270 nan 0.000 0.433 5 H N 0.007 119.125 119.070 0.081 0.000 2.321 5 H HA -0.038 4.369 4.556 -0.250 0.000 0.300 5 H C 1.535 176.903 175.328 0.066 0.000 1.087 5 H CA 1.555 57.643 56.048 0.067 0.000 1.319 5 H CB -0.070 29.728 29.762 0.060 0.000 1.379 5 H HN 0.167 nan 8.280 nan 0.000 0.501 6 L N -0.889 120.388 121.223 0.091 0.000 2.027 6 L HA -0.200 3.988 4.340 -0.252 0.000 0.206 6 L C 2.972 179.895 176.870 0.088 0.000 1.074 6 L CA 1.140 56.028 54.840 0.079 0.000 0.745 6 L CB -0.737 41.398 42.059 0.128 0.000 0.898 6 L HN 0.492 nan 8.230 nan 0.000 0.433 7 C N 0.674 120.012 119.300 0.062 0.000 2.413 7 C HA -0.150 4.159 4.460 -0.252 0.000 0.276 7 C C 2.912 177.922 174.990 0.035 0.000 1.236 7 C CA 1.131 60.181 59.018 0.053 0.000 1.735 7 C CB -1.286 26.479 27.740 0.042 0.000 2.031 7 C HN 0.654 nan 8.230 nan 0.000 0.474 8 G N -0.651 108.138 108.800 -0.018 0.000 2.422 8 G HA2 -0.245 3.563 3.960 -0.252 0.000 0.218 8 G HA3 -0.245 3.563 3.960 -0.252 0.000 0.218 8 G C 1.915 176.673 174.900 -0.235 0.000 1.146 8 G CA 1.311 46.363 45.100 -0.079 0.000 0.769 8 G HN 0.653 nan 8.290 nan 0.000 0.547 9 S N -0.199 115.350 115.700 -0.252 0.000 2.370 9 S HA -0.190 4.129 4.470 -0.252 0.000 0.226 9 S C 2.149 176.575 174.600 -0.291 0.000 1.033 9 S CA 1.641 59.660 58.200 -0.303 0.000 1.011 9 S CB -0.528 62.493 63.200 -0.298 0.000 0.852 9 S HN 0.597 nan 8.310 nan 0.000 0.457 10 H N 0.538 119.521 119.070 -0.146 0.000 2.395 10 H HA 0.107 4.512 4.556 -0.251 0.000 0.299 10 H C 2.242 177.494 175.328 -0.127 0.000 1.070 10 H CA 1.376 57.358 56.048 -0.109 0.000 1.356 10 H CB -0.272 29.447 29.762 -0.072 0.000 1.401 10 H HN 0.368 nan 8.280 nan 0.000 0.524 11 L N 0.905 122.111 121.223 -0.028 0.000 2.042 11 L HA -0.179 4.010 4.340 -0.252 0.000 0.210 11 L C 2.848 179.591 176.870 -0.211 0.000 1.076 11 L CA 1.282 56.074 54.840 -0.081 0.000 0.749 11 L CB -0.435 41.609 42.059 -0.024 0.000 0.893 11 L HN 0.167 nan 8.230 nan 0.000 0.432 12 V N -3.510 116.206 119.914 -0.329 0.000 2.407 12 V HA -0.181 3.788 4.120 -0.252 0.000 0.248 12 V C 2.263 178.183 176.094 -0.290 0.000 1.055 12 V CA 1.473 63.530 62.300 -0.406 0.000 1.049 12 V CB -0.610 30.989 31.823 -0.373 0.000 0.662 12 V HN 0.370 nan 8.190 nan 0.000 0.455 13 E N 1.108 121.196 120.200 -0.187 0.000 2.152 13 E HA 0.005 4.204 4.350 -0.252 0.000 0.192 13 E C 2.381 178.960 176.600 -0.035 0.000 0.983 13 E CA 1.523 57.873 56.400 -0.083 0.000 0.818 13 E CB -0.444 29.194 29.700 -0.103 0.000 0.758 13 E HN 0.715 nan 8.360 nan 0.000 0.467 14 A N 1.129 123.899 122.820 -0.084 0.000 1.898 14 A HA -0.094 4.075 4.320 -0.252 0.000 0.216 14 A C 2.352 179.856 177.584 -0.133 0.000 1.181 14 A CA 0.848 52.844 52.037 -0.068 0.000 0.620 14 A CB -0.623 18.344 19.000 -0.054 0.000 0.819 14 A HN 0.170 nan 8.150 nan 0.000 0.442 15 L N -2.027 119.019 121.223 -0.295 0.000 2.083 15 L HA -0.195 3.993 4.340 -0.252 0.000 0.209 15 L C 2.595 179.227 176.870 -0.398 0.000 1.083 15 L CA 1.730 56.278 54.840 -0.486 0.000 0.752 15 L CB -0.702 40.746 42.059 -1.019 0.000 0.899 15 L HN 0.576 nan 8.230 nan 0.000 0.433 16 Y N 0.942 120.984 120.300 -0.430 0.000 2.128 16 Y HA -0.267 4.308 4.550 0.041 0.000 0.284 16 Y C 2.323 178.246 175.900 0.037 0.000 1.154 16 Y CA 1.611 59.731 58.100 0.033 0.000 1.149 16 Y CB -0.231 38.285 38.460 0.094 0.000 0.976 16 Y HN 0.004 nan 8.280 nan 0.000 0.505 17 L N -1.646 119.558 121.223 -0.032 0.000 2.072 17 L HA -0.168 4.021 4.340 -0.252 0.000 0.205 17 L C 2.375 179.189 176.870 -0.093 0.000 1.079 17 L CA 0.924 55.708 54.840 -0.094 0.000 0.752 17 L CB -0.784 41.272 42.059 -0.006 0.000 0.906 17 L HN 0.068 nan 8.230 nan 0.000 0.436 18 V N -0.653 119.222 119.914 -0.066 0.000 2.295 18 V HA -0.302 3.666 4.120 -0.252 0.000 0.246 18 V C 2.449 178.525 176.094 -0.030 0.000 1.049 18 V CA 1.872 64.145 62.300 -0.045 0.000 1.024 18 V CB -0.336 31.462 31.823 -0.042 0.000 0.648 18 V HN 0.568 nan 8.190 nan 0.000 0.447 19 C N -0.561 118.731 119.300 -0.012 0.000 2.468 19 C HA 0.391 4.700 4.460 -0.252 0.000 0.277 19 C C 1.956 176.948 174.990 0.003 0.000 1.400 19 C CA -0.018 59.025 59.018 0.043 0.000 1.770 19 C CB -1.371 26.472 27.740 0.172 0.000 1.905 19 C HN 0.826 nan 8.230 nan 0.000 0.519 20 G N 1.154 109.905 108.800 -0.082 0.000 2.614 20 G HA2 -0.383 3.426 3.960 -0.252 0.000 0.303 20 G HA3 -0.383 3.426 3.960 -0.252 0.000 0.303 20 G C 1.011 175.863 174.900 -0.080 0.000 1.270 20 G CA 1.423 46.446 45.100 -0.128 0.000 0.988 20 G HN 0.572 nan 8.290 nan 0.000 0.551 21 E N -0.093 120.077 120.200 -0.050 0.000 2.331 21 E HA -0.120 4.079 4.350 -0.252 0.000 0.199 21 E C 2.454 179.054 176.600 -0.000 0.000 1.008 21 E CA 2.111 58.498 56.400 -0.022 0.000 0.843 21 E CB -0.440 29.250 29.700 -0.017 0.000 0.761 21 E HN 0.790 nan 8.360 nan 0.000 0.507 22 R N -1.135 119.373 120.500 0.013 0.000 2.092 22 R HA 0.277 4.465 4.340 -0.252 0.000 0.231 22 R C 1.604 177.932 176.300 0.045 0.000 1.119 22 R CA 0.562 56.681 56.100 0.031 0.000 0.970 22 R CB -0.271 30.057 30.300 0.046 0.000 0.864 22 R HN 0.614 nan 8.270 nan 0.000 0.440 23 G N 0.118 108.966 108.800 0.080 0.000 2.796 23 G HA2 -0.182 3.626 3.960 -0.252 0.000 0.571 23 G HA3 -0.182 3.626 3.960 -0.252 0.000 0.571 23 G C -0.417 174.601 174.900 0.196 0.000 1.370 23 G CA -0.241 44.904 45.100 0.076 0.000 0.856 23 G HN 0.321 nan 8.290 nan 0.000 0.538 24 F N -3.275 116.751 119.950 0.126 0.000 2.789 24 F HA 0.874 5.226 4.527 -0.291 0.000 0.319 24 F C -1.295 174.667 175.800 0.271 0.000 1.168 24 F CA -2.003 56.098 58.000 0.169 0.000 0.934 24 F CB 1.398 40.492 39.000 0.156 0.000 1.375 24 F HN 0.994 nan 8.300 nan 0.000 0.480 25 F N 2.350 122.512 119.950 0.352 0.000 2.507 25 F HA 0.544 4.915 4.527 -0.259 0.000 0.328 25 F C -2.050 173.980 175.800 0.383 0.000 1.136 25 F CA -2.116 56.014 58.000 0.218 0.000 0.930 25 F CB 1.311 40.375 39.000 0.107 0.000 1.166 25 F HN 0.559 nan 8.300 nan 0.000 0.436 26 Y N 4.854 125.273 120.300 0.198 0.000 2.334 26 Y HA 0.629 5.028 4.550 -0.251 0.000 0.336 26 Y C -0.995 174.746 175.900 -0.264 0.000 0.960 26 Y CA -0.428 57.675 58.100 0.005 0.000 1.164 26 Y CB 1.434 40.037 38.460 0.239 0.000 1.155 26 Y HN 0.576 nan 8.280 nan 0.000 0.478 27 T N 8.404 122.305 114.554 -1.088 0.000 2.937 27 T HA 0.255 4.454 4.350 -0.252 0.000 0.297 27 T C -2.096 172.102 174.700 -0.837 0.000 0.991 27 T CA -1.028 60.573 62.100 -0.832 0.000 0.990 27 T CB 1.699 70.137 68.868 -0.718 0.000 0.991 27 T HN 0.525 nan 8.240 nan 0.000 0.440 28 P HA 0.154 nan 4.420 nan 0.000 0.249 28 P C 0.440 177.610 177.300 -0.215 0.000 1.229 28 P CA -0.059 62.819 63.100 -0.370 0.000 0.788 28 P CB -0.075 31.547 31.700 -0.129 0.000 1.072 29 K N 1.093 121.365 120.400 -0.214 0.000 2.472 29 K HA 0.377 4.546 4.320 -0.252 0.000 0.280 29 K C 0.925 177.452 176.600 -0.122 0.000 1.028 29 K CA 0.760 56.966 56.287 -0.135 0.000 1.045 29 K CB -1.672 30.759 32.500 -0.115 0.000 0.902 29 K HN 0.465 nan 8.250 nan 0.000 0.478 30 T N 0.000 114.503 114.554 -0.086 0.000 3.816 30 T HA 0.000 4.199 4.350 -0.252 0.000 0.228 30 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 30 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658