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 1s5l_1_I DATA FIRST_RESID 1 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRKDLE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 E N 1.274 121.478 120.200 0.007 0.000 2.219 2 E HA -0.105 4.245 4.350 0.000 0.000 0.198 2 E C 1.457 178.058 176.600 0.000 0.000 0.998 2 E CA 2.148 58.549 56.400 0.001 0.000 0.818 2 E CB -0.004 29.690 29.700 -0.010 0.000 0.741 2 E HN 0.363 nan 8.360 nan 0.000 0.477 3 T N 0.136 114.692 114.554 0.002 0.000 2.867 3 T HA -0.108 4.242 4.350 0.000 0.000 0.268 3 T C 1.524 176.233 174.700 0.015 0.000 1.057 3 T CA 0.989 63.090 62.100 0.001 0.000 1.136 3 T CB -0.213 68.655 68.868 -0.001 0.000 0.874 3 T HN 0.121 nan 8.240 nan 0.000 0.466 4 L N 1.521 122.759 121.223 0.025 0.000 2.005 4 L HA 0.074 4.414 4.340 0.000 0.000 0.207 4 L C 2.367 179.283 176.870 0.076 0.000 1.072 4 L CA 1.901 56.765 54.840 0.041 0.000 0.744 4 L CB -0.620 41.462 42.059 0.037 0.000 0.895 4 L HN 0.071 nan 8.230 nan 0.000 0.433 5 K N -0.581 119.873 120.400 0.090 0.000 2.034 5 K HA -0.249 4.071 4.320 0.000 0.000 0.214 5 K C 2.022 178.760 176.600 0.229 0.000 1.051 5 K CA 2.186 58.581 56.287 0.179 0.000 0.931 5 K CB -0.191 32.378 32.500 0.115 0.000 0.715 5 K HN 0.269 nan 8.250 nan 0.000 0.446 6 I N 1.505 122.116 120.570 0.069 0.000 2.127 6 I HA -0.264 3.906 4.170 0.000 0.000 0.241 6 I C 2.314 178.488 176.117 0.095 0.000 1.075 6 I CA 1.719 63.036 61.300 0.029 0.000 1.334 6 I CB -1.731 36.255 38.000 -0.023 0.000 1.040 6 I HN 0.312 nan 8.210 nan 0.000 0.405 7 T N 1.195 115.788 114.554 0.065 0.000 2.665 7 T HA -0.152 4.198 4.350 0.000 0.000 0.268 7 T C 2.174 176.918 174.700 0.073 0.000 1.035 7 T CA 1.592 63.717 62.100 0.043 0.000 1.151 7 T CB -0.623 68.260 68.868 0.025 0.000 0.862 7 T HN 0.112 nan 8.240 nan 0.000 0.438 8 V N 0.438 120.422 119.914 0.118 0.000 2.214 8 V HA -0.230 3.890 4.120 0.000 0.000 0.244 8 V C 2.108 178.267 176.094 0.109 0.000 1.045 8 V CA 1.835 64.191 62.300 0.093 0.000 0.993 8 V CB -0.998 30.863 31.823 0.064 0.000 0.633 8 V HN 0.431 nan 8.190 nan 0.000 0.449 9 Y N 0.074 120.383 120.300 0.014 0.000 2.172 9 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 9 Y C 2.255 178.163 175.900 0.012 0.000 1.209 9 Y CA 2.060 60.171 58.100 0.018 0.000 1.171 9 Y CB -0.964 37.503 38.460 0.011 0.000 0.965 9 Y HN 0.228 nan 8.280 nan 0.000 0.520 10 I N -1.104 119.553 120.570 0.144 0.000 2.113 10 I HA -0.312 3.858 4.170 0.000 0.000 0.238 10 I C 2.187 178.312 176.117 0.012 0.000 1.070 10 I CA 1.432 62.756 61.300 0.039 0.000 1.332 10 I CB -0.944 37.034 38.000 -0.037 0.000 1.044 10 I HN 0.007 nan 8.210 nan 0.000 0.402 11 V N 0.784 120.694 119.914 -0.007 0.000 2.252 11 V HA -0.275 3.845 4.120 0.000 0.000 0.249 11 V C 2.477 178.610 176.094 0.065 0.000 1.056 11 V CA 2.029 64.317 62.300 -0.019 0.000 1.022 11 V CB -0.989 30.869 31.823 0.057 0.000 0.641 11 V HN 0.267 nan 8.190 nan 0.000 0.445 12 V N 0.152 120.125 119.914 0.098 0.000 2.220 12 V HA -0.299 3.821 4.120 0.000 0.000 0.246 12 V C 2.602 178.771 176.094 0.125 0.000 1.049 12 V CA 2.790 65.161 62.300 0.118 0.000 1.003 12 V CB -1.449 30.374 31.823 0.000 0.000 0.634 12 V HN 0.605 nan 8.190 nan 0.000 0.444 13 T N 0.059 114.676 114.554 0.104 0.000 2.759 13 T HA -0.239 4.111 4.350 0.000 0.000 0.269 13 T C 1.607 176.376 174.700 0.115 0.000 1.042 13 T CA 2.051 64.217 62.100 0.110 0.000 1.140 13 T CB -0.555 68.379 68.868 0.111 0.000 0.864 13 T HN 0.454 nan 8.240 nan 0.000 0.455 14 F N 1.100 120.983 119.950 -0.112 0.000 2.045 14 F HA -0.253 4.274 4.527 0.000 0.000 0.297 14 F C 1.614 177.321 175.800 -0.156 0.000 1.114 14 F CA 1.580 59.443 58.000 -0.230 0.000 1.207 14 F CB -0.385 38.334 39.000 -0.469 0.000 0.964 14 F HN 0.159 nan 8.300 nan 0.000 0.486 15 F N -0.870 119.049 119.950 -0.051 0.000 2.771 15 F HA -0.082 4.445 4.527 0.000 0.000 0.299 15 F C 1.797 177.569 175.800 -0.046 0.000 1.177 15 F CA -0.150 57.757 58.000 -0.155 0.000 1.450 15 F CB -0.211 38.760 39.000 -0.049 0.000 1.114 15 F HN -0.104 nan 8.300 nan 0.000 0.587 16 V N 0.004 120.009 119.914 0.151 0.000 2.426 16 V HA -0.168 3.952 4.120 0.000 0.000 0.242 16 V C 2.114 178.324 176.094 0.193 0.000 1.036 16 V CA 1.117 63.524 62.300 0.179 0.000 1.044 16 V CB -0.119 31.789 31.823 0.143 0.000 0.688 16 V HN 0.262 nan 8.190 nan 0.000 0.462 17 L N -0.071 121.200 121.223 0.081 0.000 2.187 17 L HA -0.173 4.167 4.340 0.000 0.000 0.213 17 L C 2.208 179.103 176.870 0.041 0.000 1.100 17 L CA 1.292 56.151 54.840 0.032 0.000 0.765 17 L CB -0.613 41.348 42.059 -0.164 0.000 0.904 17 L HN 0.331 nan 8.230 nan 0.000 0.437 18 L N -2.146 119.069 121.223 -0.013 0.000 2.240 18 L HA -0.111 4.230 4.340 0.000 0.000 0.211 18 L C 2.436 179.342 176.870 0.059 0.000 1.106 18 L CA 0.787 55.614 54.840 -0.021 0.000 0.793 18 L CB -0.561 41.450 42.059 -0.080 0.000 0.927 18 L HN 0.162 nan 8.230 nan 0.000 0.446 19 F N 1.078 121.030 119.950 0.003 0.000 2.074 19 F HA -0.084 4.443 4.527 0.000 0.000 0.290 19 F C 2.330 178.184 175.800 0.089 0.000 1.118 19 F CA 1.231 59.233 58.000 0.003 0.000 1.199 19 F CB -0.409 38.657 39.000 0.110 0.000 1.012 19 F HN -0.308 nan 8.300 nan 0.000 0.472 20 V N 0.383 120.474 119.914 0.296 0.000 2.215 20 V HA -0.371 3.750 4.120 0.000 0.000 0.249 20 V C 2.296 178.485 176.094 0.160 0.000 1.054 20 V CA 2.396 64.847 62.300 0.251 0.000 1.012 20 V CB -1.060 30.972 31.823 0.348 0.000 0.639 20 V HN 0.298 nan 8.190 nan 0.000 0.448 21 F N 1.347 121.292 119.950 -0.007 0.000 2.583 21 F HA 0.020 4.547 4.527 0.000 0.000 0.297 21 F C 2.069 177.807 175.800 -0.102 0.000 1.131 21 F CA 1.065 59.044 58.000 -0.035 0.000 1.467 21 F CB -0.946 38.039 39.000 -0.025 0.000 1.097 21 F HN 0.206 nan 8.300 nan 0.000 0.586 22 G N -1.865 106.894 108.800 -0.067 0.000 2.603 22 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 22 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 22 G C 1.502 176.165 174.900 -0.396 0.000 1.140 22 G CA 0.159 45.091 45.100 -0.280 0.000 0.800 22 G HN 0.344 nan 8.290 nan 0.000 0.533 23 F N 0.089 119.925 119.950 -0.191 0.000 2.343 23 F HA 0.310 4.837 4.527 0.000 0.000 0.286 23 F C 2.389 178.094 175.800 -0.158 0.000 1.057 23 F CA 0.010 57.885 58.000 -0.208 0.000 1.365 23 F CB 0.041 38.859 39.000 -0.303 0.000 1.114 23 F HN -0.085 nan 8.300 nan 0.000 0.545 24 L N 0.537 121.770 121.223 0.016 0.000 2.353 24 L HA -0.106 4.234 4.340 0.000 0.000 0.220 24 L C 0.883 177.699 176.870 -0.091 0.000 1.133 24 L CA 0.275 55.066 54.840 -0.081 0.000 0.798 24 L CB -1.222 40.712 42.059 -0.208 0.000 0.922 24 L HN 0.133 nan 8.230 nan 0.000 0.445 25 S N 0.612 116.267 115.700 -0.074 0.000 3.746 25 S HA -0.119 4.351 4.470 0.000 0.000 0.446 25 S C 1.437 176.015 174.600 -0.037 0.000 1.133 25 S CA 0.158 58.328 58.200 -0.050 0.000 1.060 25 S CB 0.318 63.492 63.200 -0.044 0.000 0.729 25 S HN 0.427 nan 8.310 nan 0.000 0.510 26 G N 2.832 111.611 108.800 -0.035 0.000 2.408 26 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 26 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 26 G C 0.818 175.709 174.900 -0.014 0.000 1.150 26 G CA 0.816 45.901 45.100 -0.025 0.000 0.776 26 G HN 0.710 nan 8.290 nan 0.000 0.542 27 D N 1.241 121.635 120.400 -0.010 0.000 2.088 27 D HA -0.060 4.580 4.640 0.000 0.000 0.196 27 D C 0.462 176.756 176.300 -0.010 0.000 0.983 27 D CA 1.412 55.407 54.000 -0.007 0.000 0.846 27 D CB -1.205 39.593 40.800 -0.003 0.000 0.992 27 D HN 0.307 nan 8.370 nan 0.000 0.448 28 P HA 0.149 nan 4.420 nan 0.000 0.224 28 P C 0.788 178.083 177.300 -0.007 0.000 1.157 28 P CA 1.455 64.545 63.100 -0.017 0.000 0.799 28 P CB 0.318 31.999 31.700 -0.032 0.000 0.809 29 A N 1.993 124.810 122.820 -0.005 0.000 5.213 29 A HA -0.281 4.039 4.320 0.000 0.000 0.347 29 A C 0.606 178.207 177.584 0.029 0.000 1.682 29 A CA 2.571 54.614 52.037 0.009 0.000 0.701 29 A CB -1.956 17.044 19.000 -0.001 0.000 1.474 29 A HN 0.475 nan 8.150 nan 0.000 0.405 30 R N 0.751 121.262 120.500 0.017 0.000 2.681 30 R HA 0.407 4.747 4.340 0.000 0.000 0.277 30 R C -0.526 175.781 176.300 0.011 0.000 1.563 30 R CA 0.088 56.200 56.100 0.020 0.000 1.673 30 R CB 0.121 30.427 30.300 0.011 0.000 1.258 30 R HN 0.759 nan 8.270 nan 0.000 0.650 31 N N 2.113 120.819 118.700 0.011 0.000 2.408 31 N HA 0.283 5.023 4.740 0.000 0.000 0.257 31 N C -2.151 173.364 175.510 0.008 0.000 1.064 31 N CA -1.060 51.994 53.050 0.006 0.000 0.952 31 N CB 1.227 39.715 38.487 0.003 0.000 1.093 31 N HN 0.246 nan 8.380 nan 0.000 0.490 32 P HA 0.394 nan 4.420 nan 0.000 0.328 32 P C 0.275 177.578 177.300 0.004 0.000 1.288 32 P CA -0.587 62.517 63.100 0.007 0.000 0.786 32 P CB 2.079 33.783 31.700 0.006 0.000 1.388 33 K N -0.762 119.641 120.400 0.004 0.000 2.166 33 K HA 0.051 4.372 4.320 0.000 0.000 0.201 33 K C 1.874 178.476 176.600 0.002 0.000 1.052 33 K CA 0.345 56.633 56.287 0.003 0.000 0.969 33 K CB 0.157 32.660 32.500 0.003 0.000 0.761 33 K HN 0.088 nan 8.250 nan 0.000 0.459 34 R N 0.999 121.500 120.500 0.002 0.000 2.200 34 R HA 0.085 4.425 4.340 0.000 0.000 0.208 34 R C 0.307 176.608 176.300 0.000 0.000 1.033 34 R CA 0.584 56.684 56.100 0.001 0.000 1.000 34 R CB 0.104 30.405 30.300 0.001 0.000 0.906 34 R HN 0.106 nan 8.270 nan 0.000 0.462 35 K N 0.953 121.353 120.400 0.001 0.000 2.570 35 K HA 0.120 4.440 4.320 0.000 0.000 0.256 35 K C -1.955 174.645 176.600 -0.000 0.000 0.939 35 K CA -0.432 55.855 56.287 -0.000 0.000 0.833 35 K CB 1.526 34.026 32.500 -0.001 0.000 1.318 35 K HN -0.262 nan 8.250 nan 0.000 0.433 36 D N 3.907 124.307 120.400 -0.001 0.000 2.349 36 D HA 0.245 4.885 4.640 0.000 0.000 0.232 36 D C -0.964 175.335 176.300 -0.002 0.000 1.071 36 D CA -0.353 53.647 54.000 -0.001 0.000 0.832 36 D CB 1.467 42.266 40.800 -0.001 0.000 1.086 36 D HN 0.278 nan 8.370 nan 0.000 0.504 37 L N 3.084 124.306 121.223 -0.002 0.000 2.297 37 L HA 0.324 4.664 4.340 0.000 0.000 0.277 37 L C -0.179 176.688 176.870 -0.004 0.000 1.040 37 L CA -0.015 54.823 54.840 -0.003 0.000 0.867 37 L CB 0.284 42.340 42.059 -0.004 0.000 1.244 37 L HN 0.281 nan 8.230 nan 0.000 0.433 38 E N 0.000 120.198 120.200 -0.004 0.000 0.000 38 E HA 0.000 4.350 4.350 0.000 0.000 0.000 38 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 38 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 38 E HN 0.000 nan 8.360 nan 0.000 0.000