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 1cn3_1_F DATA FIRST_RESID 1 DATA SEQUENCE GGGGGGGGAA SHQRVTPDWM LPLILGLYG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 G N -0.290 108.515 108.800 0.008 0.000 3.949 2 G HA2 0.527 4.487 3.960 -0.000 0.000 0.295 2 G HA3 0.527 4.487 3.960 -0.000 0.000 0.295 2 G C 0.424 175.330 174.900 0.009 0.000 1.286 2 G CA 0.712 45.817 45.100 0.008 0.000 1.171 2 G HN 1.461 nan 8.290 nan 0.000 0.586 3 G N 0.029 108.836 108.800 0.013 0.000 4.370 3 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 3 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 3 G C 0.420 175.332 174.900 0.021 0.000 1.312 3 G CA 0.122 45.231 45.100 0.014 0.000 0.845 3 G HN 0.489 nan 8.290 nan 0.000 0.531 4 G N -0.255 108.558 108.800 0.022 0.000 2.634 4 G HA2 0.639 4.599 3.960 -0.000 0.000 0.255 4 G HA3 0.639 4.599 3.960 -0.000 0.000 0.255 4 G C 0.197 175.120 174.900 0.038 0.000 1.205 4 G CA -0.038 45.081 45.100 0.032 0.000 0.884 4 G HN 1.012 nan 8.290 nan 0.000 0.549 5 G N -1.993 106.843 108.800 0.060 0.000 2.734 5 G HA2 0.583 4.543 3.960 -0.000 0.000 0.293 5 G HA3 0.583 4.543 3.960 -0.000 0.000 0.293 5 G C -0.112 174.847 174.900 0.099 0.000 1.422 5 G CA 0.416 45.554 45.100 0.063 0.000 1.177 5 G HN 1.497 nan 8.290 nan 0.000 0.565 6 G N -0.250 108.593 108.800 0.071 0.000 4.541 6 G HA2 0.574 4.534 3.960 -0.000 0.000 0.246 6 G HA3 0.574 4.534 3.960 -0.000 0.000 0.246 6 G C 0.384 175.318 174.900 0.056 0.000 1.034 6 G CA 0.955 46.105 45.100 0.083 0.000 0.818 6 G HN 1.230 nan 8.290 nan 0.000 0.359 7 G N -0.512 108.312 108.800 0.039 0.000 3.214 7 G HA2 0.485 4.445 3.960 -0.000 0.000 0.188 7 G HA3 0.485 4.445 3.960 -0.000 0.000 0.188 7 G C 1.280 176.191 174.900 0.017 0.000 1.126 7 G CA 0.255 45.370 45.100 0.026 0.000 0.796 7 G HN 0.842 nan 8.290 nan 0.000 0.631 8 G N 0.099 108.905 108.800 0.010 0.000 5.267 8 G HA2 0.044 4.004 3.960 -0.000 0.000 0.219 8 G HA3 0.044 4.004 3.960 -0.000 0.000 0.219 8 G C 0.949 175.847 174.900 -0.003 0.000 1.029 8 G CA 1.662 46.764 45.100 0.003 0.000 0.536 8 G HN 1.457 nan 8.290 nan 0.000 0.880 9 A N -0.569 122.248 122.820 -0.005 0.000 3.282 9 A HA 0.730 5.050 4.320 -0.000 0.000 0.287 9 A C 1.633 179.191 177.584 -0.044 0.000 1.366 9 A CA 0.710 52.734 52.037 -0.023 0.000 1.069 9 A CB -0.499 18.487 19.000 -0.023 0.000 1.109 9 A HN 1.872 nan 8.150 nan 0.000 0.638 10 A N -0.366 122.435 122.820 -0.032 0.000 2.766 10 A HA -0.176 4.144 4.320 -0.000 0.000 0.287 10 A C 1.048 178.603 177.584 -0.048 0.000 1.383 10 A CA 0.994 53.009 52.037 -0.037 0.000 0.996 10 A CB -2.607 16.368 19.000 -0.042 0.000 0.935 10 A HN 1.925 nan 8.150 nan 0.000 0.605 11 S N -1.613 114.060 115.700 -0.045 0.000 3.619 11 S HA -0.199 4.271 4.470 -0.000 0.000 0.844 11 S C 0.078 174.651 174.600 -0.045 0.000 1.403 11 S CA 0.826 59.017 58.200 -0.014 0.000 0.944 11 S CB -0.453 62.774 63.200 0.046 0.000 0.365 11 S HN 0.826 nan 8.310 nan 0.000 0.423 12 H N 1.995 121.061 119.070 -0.007 0.000 2.722 12 H HA 0.200 4.756 4.556 -0.000 0.000 0.328 12 H C 0.837 176.158 175.328 -0.012 0.000 1.067 12 H CA -0.119 55.923 56.048 -0.009 0.000 1.447 12 H CB 0.510 30.268 29.762 -0.008 0.000 1.469 12 H HN 0.601 nan 8.280 nan 0.000 0.544 13 Q N 3.995 123.849 119.800 0.091 0.000 2.212 13 Q HA 0.347 4.687 4.340 -0.000 0.000 0.238 13 Q C -0.621 175.403 176.000 0.039 0.000 0.955 13 Q CA -0.706 55.120 55.803 0.039 0.000 0.906 13 Q CB 1.514 30.257 28.738 0.007 0.000 1.215 13 Q HN 0.758 nan 8.270 nan 0.000 0.478 14 R N -0.362 120.142 120.500 0.007 0.000 3.076 14 R HA 0.797 5.137 4.340 -0.000 0.000 0.239 14 R C -0.473 175.810 176.300 -0.029 0.000 1.392 14 R CA -0.802 55.293 56.100 -0.007 0.000 1.044 14 R CB 0.903 31.193 30.300 -0.017 0.000 1.389 14 R HN 0.498 nan 8.270 nan 0.000 0.498 15 V N -2.946 116.942 119.914 -0.043 0.000 3.160 15 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 15 V C -0.818 175.222 176.094 -0.091 0.000 1.181 15 V CA -0.927 61.337 62.300 -0.060 0.000 1.047 15 V CB 2.074 33.868 31.823 -0.047 0.000 1.068 15 V HN 0.811 nan 8.190 nan 0.000 0.441 16 T N 2.075 116.558 114.554 -0.118 0.000 2.829 16 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 16 T C -2.757 171.805 174.700 -0.230 0.000 0.999 16 T CA -0.996 60.998 62.100 -0.176 0.000 0.983 16 T CB 1.391 70.156 68.868 -0.172 0.000 0.968 16 T HN 0.750 nan 8.240 nan 0.000 0.446 17 P HA 0.221 nan 4.420 nan 0.000 0.271 17 P C 0.436 177.397 177.300 -0.566 0.000 1.216 17 P CA -0.281 62.533 63.100 -0.476 0.000 0.771 17 P CB 0.572 31.788 31.700 -0.806 0.000 0.864 18 D N 2.026 122.253 120.400 -0.288 0.000 2.154 18 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 18 D C 1.748 177.979 176.300 -0.115 0.000 1.003 18 D CA 1.483 55.407 54.000 -0.127 0.000 0.849 18 D CB -0.437 40.394 40.800 0.052 0.000 0.942 18 D HN 0.607 nan 8.370 nan 0.000 0.446 19 W N -0.045 121.257 121.300 0.004 0.000 2.468 19 W HA 0.033 4.693 4.660 -0.000 0.000 0.262 19 W C 1.631 178.154 176.519 0.008 0.000 1.241 19 W CA 0.171 57.519 57.345 0.005 0.000 1.232 19 W CB -1.207 28.256 29.460 0.005 0.000 1.124 19 W HN 0.024 nan 8.180 nan 0.000 0.597 20 M N 0.277 119.610 119.600 -0.445 0.000 2.502 20 M HA -0.032 4.448 4.480 -0.000 0.000 0.243 20 M C 1.943 178.145 176.300 -0.165 0.000 1.130 20 M CA 0.062 55.172 55.300 -0.318 0.000 1.055 20 M CB -0.158 32.096 32.600 -0.577 0.000 1.457 20 M HN -0.126 nan 8.290 nan 0.000 0.488 21 L N 1.775 122.912 121.223 -0.143 0.000 2.013 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 21 L C -0.643 176.212 176.870 -0.026 0.000 1.073 21 L CA 2.488 57.279 54.840 -0.082 0.000 0.753 21 L CB -1.676 40.346 42.059 -0.063 0.000 0.890 21 L HN 0.093 nan 8.230 nan 0.000 0.432 22 P HA -0.233 nan 4.420 nan 0.000 0.213 22 P C 2.169 179.489 177.300 0.032 0.000 1.170 22 P CA 1.557 64.671 63.100 0.025 0.000 0.902 22 P CB -0.094 31.629 31.700 0.038 0.000 0.789 23 L N -0.535 120.706 121.223 0.031 0.000 1.952 23 L HA -0.223 4.117 4.340 -0.000 0.000 0.231 23 L C 2.546 179.452 176.870 0.060 0.000 1.088 23 L CA 1.963 56.825 54.840 0.037 0.000 0.802 23 L CB -1.006 41.070 42.059 0.029 0.000 0.903 23 L HN -0.172 nan 8.230 nan 0.000 0.439 24 I N -0.289 120.311 120.570 0.050 0.000 2.227 24 I HA -0.380 3.790 4.170 -0.000 0.000 0.250 24 I C 2.539 178.761 176.117 0.174 0.000 1.087 24 I CA 1.731 63.091 61.300 0.099 0.000 1.352 24 I CB -1.158 36.840 38.000 -0.004 0.000 1.043 24 I HN 0.458 nan 8.210 nan 0.000 0.425 25 L N 0.107 121.388 121.223 0.096 0.000 2.049 25 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 25 L C 2.568 179.536 176.870 0.163 0.000 1.074 25 L CA 1.634 56.540 54.840 0.109 0.000 0.749 25 L CB -1.141 40.944 42.059 0.042 0.000 0.907 25 L HN 0.268 nan 8.230 nan 0.000 0.439 26 G N 0.381 109.239 108.800 0.098 0.000 2.516 26 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.221 26 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.221 26 G C 1.429 176.354 174.900 0.042 0.000 1.107 26 G CA 0.610 45.748 45.100 0.063 0.000 0.747 26 G HN 0.409 nan 8.290 nan 0.000 0.567 27 L N -1.900 119.360 121.223 0.063 0.000 2.554 27 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 27 L C 0.932 177.557 176.870 -0.409 0.000 1.137 27 L CA 0.231 54.968 54.840 -0.172 0.000 0.863 27 L CB -0.070 41.824 42.059 -0.275 0.000 0.985 27 L HN 0.115 nan 8.230 nan 0.000 0.451 28 Y N 0.339 120.634 120.300 -0.009 0.000 2.715 28 Y HA 0.504 5.054 4.550 0.000 0.000 0.255 28 Y C 1.138 177.034 175.900 -0.007 0.000 1.139 28 Y CA -0.934 57.161 58.100 -0.008 0.000 1.151 28 Y CB 0.207 38.660 38.460 -0.011 0.000 1.201 28 Y HN -0.024 nan 8.280 nan 0.000 0.556 29 G N 0.000 108.856 108.800 0.093 0.000 0.000 29 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 29 G CA 0.000 45.136 45.100 0.061 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000