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 2dtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQDIISTIG DLVKWIIDTV NKFTKK 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 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 0.443 123.264 122.820 0.002 0.000 1.902 2 A HA -0.147 4.173 4.320 0.000 0.000 0.217 2 A C 1.583 179.167 177.584 -0.000 0.000 1.181 2 A CA 3.110 55.147 52.037 0.000 0.000 0.623 2 A CB -1.101 17.898 19.000 -0.001 0.000 0.818 2 A HN 0.319 8.470 8.150 0.002 0.000 0.443 3 Q N -1.751 118.049 119.800 0.000 0.000 2.119 3 Q HA -0.282 4.057 4.340 -0.002 0.000 0.201 3 Q C 1.613 177.615 176.000 0.003 0.000 0.972 3 Q CA 3.262 59.065 55.803 0.000 0.000 0.847 3 Q CB -0.649 28.090 28.738 0.001 0.000 0.903 3 Q HN 0.639 8.910 8.270 0.001 0.000 0.433 4 D N -0.173 120.231 120.400 0.006 0.000 2.144 4 D HA -0.248 4.399 4.640 0.012 0.000 0.200 4 D C 2.302 178.607 176.300 0.010 0.000 0.978 4 D CA 4.176 58.182 54.000 0.010 0.000 0.833 4 D CB -0.557 40.250 40.800 0.011 0.000 0.961 4 D HN 0.067 8.367 8.370 0.005 0.073 0.470 5 I N 0.535 121.108 120.570 0.006 0.000 2.202 5 I HA -0.507 3.668 4.170 0.009 0.000 0.242 5 I C 1.633 177.750 176.117 0.000 0.000 1.091 5 I CA 4.358 65.661 61.300 0.005 0.000 1.368 5 I CB 0.006 38.008 38.000 0.003 0.000 1.058 5 I HN 0.298 8.511 8.210 0.005 0.000 0.410 6 I N 0.274 120.842 120.570 -0.004 0.000 2.163 6 I HA -0.688 3.473 4.170 -0.014 0.000 0.243 6 I C 1.866 177.975 176.117 -0.013 0.000 1.085 6 I CA 4.950 66.243 61.300 -0.011 0.000 1.347 6 I CB -0.449 37.544 38.000 -0.012 0.000 1.044 6 I HN 0.510 8.608 8.210 -0.002 0.110 0.408 7 S N 0.559 116.256 115.700 -0.005 0.000 2.353 7 S HA -0.347 4.115 4.470 -0.012 0.000 0.222 7 S C 1.955 176.558 174.600 0.005 0.000 1.035 7 S CA 4.405 62.605 58.200 -0.001 0.000 1.025 7 S CB -0.464 62.743 63.200 0.012 0.000 0.902 7 S HN 0.388 8.582 8.310 -0.001 0.115 0.440 8 T N 5.721 120.284 114.554 0.016 0.000 2.684 8 T HA -0.313 4.196 4.350 0.050 -0.129 0.267 8 T C 1.965 176.673 174.700 0.013 0.000 1.036 8 T CA 5.114 67.232 62.100 0.029 0.000 1.148 8 T CB -0.231 68.655 68.868 0.029 0.000 0.863 8 T HN 0.096 8.230 8.240 0.014 0.115 0.436 9 I N 0.601 121.169 120.570 -0.004 0.000 2.286 9 I HA -0.439 3.728 4.170 -0.006 0.000 0.245 9 I C 1.721 177.810 176.117 -0.046 0.000 1.104 9 I CA 3.998 65.288 61.300 -0.016 0.000 1.397 9 I CB -0.358 37.633 38.000 -0.015 0.000 1.072 9 I HN 0.558 8.659 8.210 -0.003 0.108 0.417 10 G N -0.044 108.720 108.800 -0.060 0.000 2.442 10 G HA2 -0.428 3.463 3.960 -0.114 0.000 0.219 10 G HA3 -0.428 3.471 3.960 -0.101 0.000 0.219 10 G C 0.837 175.628 174.900 -0.180 0.000 1.141 10 G CA 2.539 47.574 45.100 -0.109 0.000 0.763 10 G HN 0.631 8.786 8.290 -0.043 0.109 0.554 11 D N 3.338 123.662 120.400 -0.127 0.000 2.097 11 D HA -0.218 4.153 4.640 -0.448 0.000 0.195 11 D C 2.516 178.715 176.300 -0.168 0.000 0.989 11 D CA 3.498 57.391 54.000 -0.177 0.000 0.827 11 D CB -0.476 40.404 40.800 0.132 0.000 0.966 11 D HN 0.217 8.372 8.370 -0.054 0.182 0.456 12 L N -0.877 120.333 121.223 -0.022 0.000 2.046 12 L HA -0.362 4.039 4.340 0.101 0.000 0.208 12 L C 2.325 179.159 176.870 -0.060 0.000 1.077 12 L CA 3.016 57.865 54.840 0.016 0.000 0.747 12 L CB -0.362 41.716 42.059 0.030 0.000 0.896 12 L HN 0.239 8.466 8.230 -0.005 0.000 0.432 13 V N 0.636 120.485 119.914 -0.110 0.000 2.231 13 V HA -0.622 3.445 4.120 -0.088 0.000 0.248 13 V C 1.618 177.584 176.094 -0.214 0.000 1.054 13 V CA 5.029 67.250 62.300 -0.131 0.000 1.015 13 V CB -0.583 31.165 31.823 -0.125 0.000 0.638 13 V HN 0.498 8.519 8.190 -0.100 0.109 0.444 14 K N -1.158 119.003 120.400 -0.398 0.000 1.991 14 K HA -0.304 3.917 4.320 -0.437 -0.162 0.212 14 K C 2.352 178.649 176.600 -0.506 0.000 1.049 14 K CA 3.301 59.211 56.287 -0.628 0.000 0.932 14 K CB -0.012 31.784 32.500 -1.174 0.000 0.717 14 K HN -0.032 7.863 8.250 -0.406 0.111 0.441 15 W N -4.341 116.941 121.300 -0.029 0.000 2.519 15 W HA -0.125 4.511 4.660 -0.040 0.000 0.313 15 W C 2.429 178.922 176.519 -0.042 0.000 1.156 15 W CA 1.305 58.630 57.345 -0.033 0.000 1.394 15 W CB 0.173 29.622 29.460 -0.019 0.000 1.154 15 W HN 0.100 7.784 8.180 -0.648 0.107 0.498 16 I N -0.987 119.679 120.570 0.160 0.000 2.162 16 I HA -0.561 3.670 4.170 0.101 0.000 0.238 16 I C 1.776 177.904 176.117 0.017 0.000 1.076 16 I CA 4.154 65.507 61.300 0.088 0.000 1.353 16 I CB 0.057 38.106 38.000 0.082 0.000 1.063 16 I HN -0.272 7.936 8.210 0.149 0.091 0.408 17 I N 0.337 120.897 120.570 -0.017 0.000 2.252 17 I HA -0.610 3.549 4.170 -0.019 0.000 0.245 17 I C 1.841 177.917 176.117 -0.069 0.000 1.102 17 I CA 4.546 65.823 61.300 -0.037 0.000 1.385 17 I CB -0.526 37.450 38.000 -0.041 0.000 1.064 17 I HN 0.248 8.444 8.210 -0.023 0.000 0.414 18 D N 0.681 121.027 120.400 -0.089 0.000 2.123 18 D HA -0.249 4.332 4.640 -0.098 0.000 0.196 18 D C 2.616 178.830 176.300 -0.144 0.000 0.992 18 D CA 3.713 57.651 54.000 -0.103 0.000 0.833 18 D CB -1.011 39.728 40.800 -0.102 0.000 0.954 18 D HN 0.337 8.646 8.370 -0.102 0.000 0.455 19 T N 3.201 117.668 114.554 -0.144 0.000 2.746 19 T HA -0.312 3.806 4.350 -0.387 0.000 0.267 19 T C 1.965 176.315 174.700 -0.583 0.000 1.039 19 T CA 4.679 66.576 62.100 -0.339 0.000 1.142 19 T CB -0.239 68.511 68.868 -0.197 0.000 0.866 19 T HN -0.180 8.025 8.240 -0.060 0.000 0.444 20 V N 1.338 121.105 119.914 -0.245 0.000 2.380 20 V HA -0.522 3.627 4.120 0.049 0.000 0.251 20 V C 1.703 177.733 176.094 -0.107 0.000 1.063 20 V CA 4.904 67.154 62.300 -0.083 0.000 1.055 20 V CB -0.332 31.512 31.823 0.035 0.000 0.657 20 V HN 0.531 8.540 8.190 -0.122 0.107 0.455 21 N N -0.382 118.241 118.700 -0.127 0.000 2.354 21 N HA -0.176 4.637 4.740 -0.031 -0.091 0.179 21 N C 1.651 177.084 175.510 -0.128 0.000 1.021 21 N CA 2.632 55.630 53.050 -0.086 0.000 0.887 21 N CB -0.001 38.449 38.487 -0.062 0.000 0.974 21 N HN 0.036 8.255 8.380 -0.128 0.084 0.437 22 K N -0.779 119.467 120.400 -0.256 0.000 2.113 22 K HA -0.305 3.945 4.320 -0.116 0.000 0.208 22 K C 2.323 178.843 176.600 -0.134 0.000 1.047 22 K CA 3.041 59.189 56.287 -0.233 0.000 0.928 22 K CB 0.049 32.352 32.500 -0.328 0.000 0.716 22 K HN 0.109 7.973 8.250 -0.323 0.192 0.446 23 F N -2.650 117.310 119.950 0.017 0.000 2.074 23 F HA -0.080 4.454 4.527 0.013 0.000 0.293 23 F C 1.725 177.531 175.800 0.010 0.000 1.116 23 F CA 0.574 58.582 58.000 0.013 0.000 1.212 23 F CB -0.362 38.646 39.000 0.014 0.000 0.998 23 F HN -0.377 7.436 8.300 -0.818 -0.004 0.471 24 T N 0.882 115.526 114.554 0.150 0.000 4.099 24 T HA -0.011 4.396 4.350 0.095 0.000 0.223 24 T C -0.144 174.579 174.700 0.037 0.000 0.968 24 T CA 0.769 62.921 62.100 0.086 0.000 0.966 24 T CB -1.819 67.094 68.868 0.075 0.000 1.328 24 T HN 0.108 8.302 8.240 0.121 0.118 0.783 25 K N 2.153 122.574 120.400 0.036 0.000 1.991 25 K HA -0.107 4.215 4.320 0.002 0.000 0.208 25 K C -0.332 176.279 176.600 0.019 0.000 1.038 25 K CA 1.146 57.443 56.287 0.016 0.000 0.943 25 K CB 0.557 33.066 32.500 0.015 0.000 0.736 25 K HN -0.034 8.171 8.250 0.058 0.080 0.440 26 K N 0.000 120.415 120.400 0.026 0.000 2.780 26 K HA 0.000 4.334 4.320 0.023 0.000 0.191 26 K CA 0.000 56.300 56.287 0.022 0.000 0.838 26 K CB 0.000 32.514 32.500 0.024 0.000 1.064 26 K HN 0.000 8.270 8.250 0.033 0.000 0.543