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 1r0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 K N 2.222 122.713 120.400 0.151 0.000 2.118 2 K HA 0.531 4.854 4.320 0.004 0.000 0.267 2 K C -0.602 176.116 176.600 0.197 0.000 0.991 2 K CA -0.518 55.836 56.287 0.110 0.000 0.916 2 K CB 1.242 33.766 32.500 0.039 0.000 1.041 2 K HN 0.558 nan 8.250 nan 0.000 0.455 3 K N 1.577 122.021 120.400 0.073 0.000 2.258 3 K HA 0.194 4.516 4.320 0.004 0.000 0.264 3 K C -0.558 176.083 176.600 0.068 0.000 1.007 3 K CA -0.092 56.261 56.287 0.110 0.000 0.941 3 K CB 0.339 32.836 32.500 -0.005 0.000 0.966 3 K HN 0.323 nan 8.250 nan 0.000 0.480 4 Y N -0.298 120.007 120.300 0.008 0.000 2.499 4 Y HA 0.283 4.835 4.550 0.003 0.000 0.347 4 Y C -0.021 175.919 175.900 0.068 0.000 0.987 4 Y CA -0.687 57.361 58.100 -0.087 0.000 1.044 4 Y CB 2.480 40.592 38.460 -0.580 0.000 1.245 4 Y HN 0.460 nan 8.280 nan 0.000 0.461 5 T N 1.284 115.910 114.554 0.120 0.000 2.863 5 T HA 0.234 4.586 4.350 0.004 0.000 0.285 5 T C -0.978 173.571 174.700 -0.253 0.000 1.009 5 T CA -0.571 61.534 62.100 0.008 0.000 0.989 5 T CB 1.210 70.040 68.868 -0.064 0.000 1.004 5 T HN 0.786 nan 8.240 nan 0.000 0.455 6 C N 3.974 122.934 119.300 -0.567 0.000 2.566 6 C HA 0.325 4.788 4.460 0.004 0.000 0.393 6 C C 2.139 176.905 174.990 -0.375 0.000 1.309 6 C CA 0.149 58.576 59.018 -0.985 0.000 1.801 6 C CB -1.164 26.117 27.740 -0.764 0.000 2.493 6 C HN 1.076 nan 8.230 nan 0.000 0.575 7 T N 2.577 116.966 114.554 -0.275 0.000 3.148 7 T HA -0.015 4.337 4.350 0.004 0.000 0.253 7 T C 1.286 175.933 174.700 -0.089 0.000 1.134 7 T CA 0.916 62.941 62.100 -0.125 0.000 1.051 7 T CB -0.101 68.727 68.868 -0.066 0.000 0.959 7 T HN 0.569 nan 8.240 nan 0.000 0.525 8 V N 1.268 121.118 119.914 -0.106 0.000 2.374 8 V HA -0.013 4.109 4.120 0.004 0.000 0.241 8 V C 2.993 179.058 176.094 -0.048 0.000 1.034 8 V CA 1.396 63.660 62.300 -0.060 0.000 1.037 8 V CB -0.157 31.638 31.823 -0.047 0.000 0.682 8 V HN 0.897 nan 8.190 nan 0.000 0.463 9 C N -1.079 118.189 119.300 -0.053 0.000 3.188 9 C HA 0.665 5.127 4.460 0.004 0.000 0.315 9 C C 1.908 176.901 174.990 0.006 0.000 1.285 9 C CA 0.281 59.291 59.018 -0.014 0.000 1.729 9 C CB 0.327 28.070 27.740 0.004 0.000 2.257 9 C HN 0.894 nan 8.230 nan 0.000 0.645 10 G N -0.050 108.743 108.800 -0.011 0.000 2.195 10 G HA2 -0.240 3.723 3.960 0.004 0.000 0.224 10 G HA3 -0.240 3.723 3.960 0.004 0.000 0.224 10 G C -0.080 174.850 174.900 0.049 0.000 0.990 10 G CA 0.205 45.306 45.100 0.001 0.000 0.639 10 G HN 1.055 nan 8.290 nan 0.000 0.514 11 Y N 2.048 122.341 120.300 -0.013 0.000 2.811 11 Y HA 0.429 4.981 4.550 0.003 0.000 0.334 11 Y C 0.585 176.564 175.900 0.133 0.000 1.247 11 Y CA 0.137 58.284 58.100 0.078 0.000 1.526 11 Y CB 0.271 38.816 38.460 0.142 0.000 1.284 11 Y HN 0.219 nan 8.280 nan 0.000 0.586 12 I N 8.203 128.400 120.570 -0.621 0.000 2.362 12 I HA 0.075 4.247 4.170 0.004 0.000 0.289 12 I C -1.055 174.645 176.117 -0.695 0.000 0.994 12 I CA -0.957 60.081 61.300 -0.437 0.000 1.158 12 I CB 0.914 38.779 38.000 -0.226 0.000 1.315 12 I HN 0.628 nan 8.210 nan 0.000 0.451 13 Y N 7.687 127.855 120.300 -0.220 0.000 2.436 13 Y HA 0.231 4.784 4.550 0.003 0.000 0.343 13 Y C -0.036 175.891 175.900 0.046 0.000 1.008 13 Y CA -0.234 57.903 58.100 0.062 0.000 1.241 13 Y CB 0.433 39.120 38.460 0.377 0.000 1.153 13 Y HN 0.490 nan 8.280 nan 0.000 0.521 14 N N 8.959 127.274 118.700 -0.643 0.000 2.469 14 N HA 0.301 5.043 4.740 0.004 0.000 0.253 14 N C -2.169 172.918 175.510 -0.704 0.000 0.970 14 N CA -2.591 50.176 53.050 -0.473 0.000 0.940 14 N CB 1.809 40.143 38.487 -0.254 0.000 1.128 14 N HN 0.370 nan 8.380 nan 0.000 0.503 15 P HA -0.108 nan 4.420 nan 0.000 0.222 15 P C 0.515 177.730 177.300 -0.141 0.000 1.147 15 P CA 1.160 64.118 63.100 -0.238 0.000 0.790 15 P CB 0.587 32.317 31.700 0.049 0.000 0.780 16 E N -0.240 119.884 120.200 -0.126 0.000 2.150 16 E HA -0.143 4.209 4.350 0.004 0.000 0.193 16 E C 1.287 177.844 176.600 -0.072 0.000 0.985 16 E CA 0.934 57.290 56.400 -0.073 0.000 0.814 16 E CB -0.214 29.452 29.700 -0.057 0.000 0.752 16 E HN 0.335 nan 8.360 nan 0.000 0.466 17 D N -0.619 119.713 120.400 -0.113 0.000 2.301 17 D HA 0.063 4.705 4.640 0.004 0.000 0.206 17 D C 1.211 177.488 176.300 -0.038 0.000 0.979 17 D CA 0.931 54.891 54.000 -0.066 0.000 0.874 17 D CB 0.165 40.929 40.800 -0.060 0.000 0.968 17 D HN 0.182 nan 8.370 nan 0.000 0.510 18 G N 1.361 110.098 108.800 -0.105 0.000 2.601 18 G HA2 -0.286 3.676 3.960 0.004 0.000 0.261 18 G HA3 -0.286 3.676 3.960 0.004 0.000 0.261 18 G C -0.411 174.612 174.900 0.205 0.000 1.289 18 G CA 0.281 45.416 45.100 0.058 0.000 0.920 18 G HN 0.308 nan 8.290 nan 0.000 0.571 19 D N 0.190 120.757 120.400 0.278 0.000 2.735 19 D HA 0.469 5.111 4.640 0.004 0.000 0.291 19 D C -0.933 175.494 176.300 0.211 0.000 1.205 19 D CA -0.904 53.289 54.000 0.322 0.000 0.777 19 D CB 0.827 41.951 40.800 0.541 0.000 1.234 19 D HN 0.089 nan 8.370 nan 0.000 0.520 20 P HA -0.069 nan 4.420 nan 0.000 0.220 20 P C 0.765 178.119 177.300 0.091 0.000 1.148 20 P CA 0.789 63.947 63.100 0.096 0.000 0.803 20 P CB 0.486 32.228 31.700 0.069 0.000 0.782 21 D N -0.664 119.797 120.400 0.101 0.000 2.264 21 D HA -0.068 4.574 4.640 0.004 0.000 0.208 21 D C 0.995 177.345 176.300 0.084 0.000 0.966 21 D CA 0.869 54.916 54.000 0.079 0.000 0.864 21 D CB -0.461 40.382 40.800 0.071 0.000 0.933 21 D HN 0.232 nan 8.370 nan 0.000 0.499 22 N N -0.414 118.363 118.700 0.128 0.000 2.273 22 N HA 0.177 4.919 4.740 0.004 0.000 0.231 22 N C 0.969 176.568 175.510 0.148 0.000 1.134 22 N CA 0.374 53.510 53.050 0.143 0.000 0.856 22 N CB 1.511 40.116 38.487 0.197 0.000 1.068 22 N HN 0.128 nan 8.380 nan 0.000 0.510 23 G N 0.188 109.048 108.800 0.100 0.000 2.141 23 G HA2 -0.255 3.707 3.960 0.004 0.000 0.242 23 G HA3 -0.255 3.707 3.960 0.004 0.000 0.242 23 G C -0.124 174.795 174.900 0.032 0.000 0.982 23 G CA -0.087 45.048 45.100 0.058 0.000 0.662 23 G HN 0.194 nan 8.290 nan 0.000 0.527 24 V N 1.735 121.676 119.914 0.046 0.000 2.318 24 V HA 0.382 4.504 4.120 0.004 0.000 0.271 24 V C 0.250 176.364 176.094 0.034 0.000 1.030 24 V CA -1.214 61.075 62.300 -0.017 0.000 0.844 24 V CB 1.000 32.753 31.823 -0.118 0.000 1.015 24 V HN 0.327 nan 8.190 nan 0.000 0.460 25 N N 6.280 124.987 118.700 0.012 0.000 2.482 25 N HA 0.315 5.057 4.740 0.004 0.000 0.260 25 N C -2.574 172.954 175.510 0.031 0.000 1.236 25 N CA -1.609 51.454 53.050 0.023 0.000 0.938 25 N CB 0.279 38.771 38.487 0.007 0.000 1.128 25 N HN 0.310 nan 8.380 nan 0.000 0.448 26 P HA 0.020 nan 4.420 nan 0.000 0.263 26 P C 0.735 178.041 177.300 0.010 0.000 1.175 26 P CA 0.890 63.997 63.100 0.011 0.000 0.761 26 P CB 0.270 31.973 31.700 0.005 0.000 0.794 27 G N 1.290 110.095 108.800 0.008 0.000 2.157 27 G HA2 -0.201 3.761 3.960 0.004 0.000 0.248 27 G HA3 -0.201 3.761 3.960 0.004 0.000 0.248 27 G C 0.126 175.042 174.900 0.025 0.000 0.979 27 G CA -0.020 45.088 45.100 0.013 0.000 0.650 27 G HN 0.606 nan 8.290 nan 0.000 0.529 28 T N 1.600 116.183 114.554 0.048 0.000 2.743 28 T HA 0.443 4.795 4.350 0.004 0.000 0.293 28 T C 0.005 174.752 174.700 0.079 0.000 0.945 28 T CA -0.189 61.927 62.100 0.027 0.000 1.030 28 T CB 1.570 70.427 68.868 -0.019 0.000 0.912 28 T HN 0.261 nan 8.240 nan 0.000 0.483 29 D N 1.411 121.825 120.400 0.023 0.000 2.443 29 D HA 0.025 4.667 4.640 0.004 0.000 0.239 29 D C 0.833 177.080 176.300 -0.090 0.000 1.136 29 D CA -0.512 53.513 54.000 0.041 0.000 0.879 29 D CB 0.419 41.227 40.800 0.014 0.000 1.195 29 D HN 0.413 nan 8.370 nan 0.000 0.443 30 F N 3.500 123.279 119.950 -0.285 0.000 2.120 30 F HA -0.243 4.285 4.527 0.003 0.000 0.300 30 F C 2.243 177.701 175.800 -0.571 0.000 1.095 30 F CA 2.023 59.608 58.000 -0.692 0.000 1.249 30 F CB 0.009 38.290 39.000 -1.198 0.000 0.995 30 F HN 0.522 nan 8.300 nan 0.000 0.480 31 K N -0.922 119.300 120.400 -0.297 0.000 2.209 31 K HA -0.166 4.156 4.320 0.004 0.000 0.204 31 K C 1.065 177.491 176.600 -0.290 0.000 1.048 31 K CA 1.866 58.005 56.287 -0.246 0.000 0.940 31 K CB -0.475 31.978 32.500 -0.078 0.000 0.729 31 K HN 0.215 nan 8.250 nan 0.000 0.451 32 D N 0.929 121.159 120.400 -0.284 0.000 2.350 32 D HA 0.143 4.785 4.640 0.004 0.000 0.213 32 D C 0.491 176.598 176.300 -0.323 0.000 1.031 32 D CA 0.076 53.932 54.000 -0.239 0.000 0.861 32 D CB 0.104 40.811 40.800 -0.156 0.000 0.926 32 D HN 0.230 nan 8.370 nan 0.000 0.520 33 I N 2.727 122.980 120.570 -0.528 0.000 2.683 33 I HA -0.007 4.165 4.170 0.004 0.000 0.286 33 I C -1.968 173.886 176.117 -0.438 0.000 1.175 33 I CA -1.412 59.511 61.300 -0.629 0.000 1.429 33 I CB 0.264 37.563 38.000 -1.167 0.000 1.371 33 I HN -0.329 nan 8.210 nan 0.000 0.569 34 P HA -0.077 nan 4.420 nan 0.000 0.264 34 P C -0.161 177.062 177.300 -0.129 0.000 1.179 34 P CA 0.203 63.208 63.100 -0.157 0.000 0.763 34 P CB 0.423 32.074 31.700 -0.083 0.000 0.806 35 D N 1.204 121.543 120.400 -0.102 0.000 2.363 35 D HA -0.090 4.552 4.640 0.004 0.000 0.226 35 D C 0.925 177.213 176.300 -0.020 0.000 1.020 35 D CA 0.793 54.744 54.000 -0.083 0.000 0.892 35 D CB -0.143 40.615 40.800 -0.071 0.000 0.900 35 D HN 0.491 nan 8.370 nan 0.000 0.531 36 D N -1.304 119.097 120.400 0.003 0.000 2.349 36 D HA -0.090 4.553 4.640 0.004 0.000 0.214 36 D C 0.609 176.936 176.300 0.046 0.000 1.063 36 D CA -0.559 53.451 54.000 0.015 0.000 0.847 36 D CB -0.702 40.099 40.800 0.001 0.000 0.933 36 D HN 0.137 nan 8.370 nan 0.000 0.513 37 W N 2.344 123.555 121.300 -0.148 0.000 2.158 37 W HA 0.332 4.994 4.660 0.003 0.000 0.339 37 W C -0.154 176.286 176.519 -0.133 0.000 1.294 37 W CA -0.196 57.053 57.345 -0.160 0.000 1.231 37 W CB 0.811 30.121 29.460 -0.250 0.000 1.143 37 W HN -0.103 nan 8.180 nan 0.000 0.571 38 V N 4.145 123.552 119.914 -0.845 0.000 3.001 38 V HA 0.430 4.552 4.120 0.004 0.000 0.314 38 V C -0.237 175.051 176.094 -1.343 0.000 1.099 38 V CA -1.925 59.915 62.300 -0.766 0.000 0.989 38 V CB 0.570 32.166 31.823 -0.379 0.000 1.040 38 V HN 0.819 nan 8.190 nan 0.000 0.434 39 C N 5.292 124.172 119.300 -0.701 0.000 2.523 39 C HA 0.271 4.733 4.460 0.004 0.000 0.406 39 C C -0.178 174.486 174.990 -0.543 0.000 1.449 39 C CA 0.076 58.800 59.018 -0.490 0.000 1.588 39 C CB 0.154 27.895 27.740 0.002 0.000 2.514 39 C HN 0.915 nan 8.230 nan 0.000 0.606 40 P HA -0.077 nan 4.420 nan 0.000 0.226 40 P C 1.260 178.395 177.300 -0.274 0.000 1.153 40 P CA 1.459 64.332 63.100 -0.378 0.000 0.777 40 P CB 0.055 31.589 31.700 -0.276 0.000 0.794 41 L N -0.605 120.439 121.223 -0.300 0.000 2.189 41 L HA 0.040 4.383 4.340 0.004 0.000 0.199 41 L C 2.649 179.459 176.870 -0.099 0.000 1.074 41 L CA 1.534 56.288 54.840 -0.143 0.000 0.783 41 L CB -0.770 41.247 42.059 -0.070 0.000 0.955 41 L HN 0.096 nan 8.230 nan 0.000 0.460 42 C N -2.292 116.948 119.300 -0.100 0.000 3.230 42 C HA 0.571 5.033 4.460 0.004 0.000 0.300 42 C C 1.607 176.551 174.990 -0.078 0.000 1.292 42 C CA -0.008 58.969 59.018 -0.067 0.000 1.707 42 C CB 0.054 27.770 27.740 -0.040 0.000 2.181 42 C HN 0.732 nan 8.230 nan 0.000 0.655 43 G N 1.405 110.133 108.800 -0.120 0.000 2.157 43 G HA2 -0.160 3.803 3.960 0.004 0.000 0.248 43 G HA3 -0.160 3.803 3.960 0.004 0.000 0.248 43 G C 0.103 174.949 174.900 -0.090 0.000 0.979 43 G CA 0.683 45.704 45.100 -0.131 0.000 0.650 43 G HN 1.761 nan 8.290 nan 0.000 0.529 44 V N -0.507 119.385 119.914 -0.037 0.000 3.051 44 V HA 0.817 4.939 4.120 0.004 0.000 0.306 44 V C 1.275 177.413 176.094 0.074 0.000 1.083 44 V CA 0.140 62.454 62.300 0.025 0.000 1.104 44 V CB 1.117 32.972 31.823 0.052 0.000 1.027 44 V HN 1.266 nan 8.190 nan 0.000 0.483 45 G N 1.342 110.203 108.800 0.101 0.000 2.616 45 G HA2 0.276 4.238 3.960 0.004 0.000 0.268 45 G HA3 0.276 4.238 3.960 0.004 0.000 0.268 45 G C 0.425 175.503 174.900 0.297 0.000 1.213 45 G CA -0.500 44.675 45.100 0.125 0.000 0.926 45 G HN 0.905 nan 8.290 nan 0.000 0.523 46 K N -0.279 120.265 120.400 0.239 0.000 2.211 46 K HA -0.126 4.196 4.320 0.004 0.000 0.204 46 K C 1.921 178.788 176.600 0.445 0.000 1.047 46 K CA 1.547 58.022 56.287 0.312 0.000 0.935 46 K CB 0.033 32.566 32.500 0.054 0.000 0.728 46 K HN 0.648 nan 8.250 nan 0.000 0.452 47 D N 0.284 120.859 120.400 0.292 0.000 2.378 47 D HA -0.150 4.492 4.640 0.004 0.000 0.222 47 D C 1.116 177.574 176.300 0.262 0.000 0.980 47 D CA 0.805 54.952 54.000 0.245 0.000 0.907 47 D CB 0.003 40.892 40.800 0.148 0.000 0.899 47 D HN 0.046 nan 8.370 nan 0.000 0.527 48 Q N -0.710 119.294 119.800 0.340 0.000 2.247 48 Q HA 0.196 4.538 4.340 0.004 0.000 0.204 48 Q C -0.553 175.572 176.000 0.208 0.000 0.872 48 Q CA -0.172 55.767 55.803 0.226 0.000 0.951 48 Q CB 0.091 28.911 28.738 0.137 0.000 1.099 48 Q HN 0.285 nan 8.270 nan 0.000 0.501 49 F N 1.722 121.794 119.950 0.203 0.000 2.399 49 F HA 0.277 4.806 4.527 0.003 0.000 0.328 49 F C 0.743 176.617 175.800 0.122 0.000 1.084 49 F CA -1.025 57.075 58.000 0.167 0.000 1.053 49 F CB 1.168 40.272 39.000 0.172 0.000 1.209 49 F HN -0.076 nan 8.300 nan 0.000 0.502 50 E N 0.313 120.624 120.200 0.185 0.000 2.317 50 E HA 0.346 4.698 4.350 0.004 0.000 0.270 50 E C -1.308 175.162 176.600 -0.217 0.000 0.885 50 E CA -1.042 55.391 56.400 0.055 0.000 0.760 50 E CB 1.827 31.523 29.700 -0.006 0.000 1.227 50 E HN 0.591 nan 8.360 nan 0.000 0.434 51 E N 1.273 121.178 120.200 -0.491 0.000 2.452 51 E HA 0.063 4.415 4.350 0.004 0.000 0.261 51 E C -0.765 175.551 176.600 -0.472 0.000 0.987 51 E CA -0.204 55.617 56.400 -0.964 0.000 0.926 51 E CB 0.936 30.264 29.700 -0.620 0.000 0.934 51 E HN 0.318 nan 8.360 nan 0.000 0.452 52 V N 4.904 124.557 119.914 -0.434 0.000 2.385 52 V HA 0.107 4.229 4.120 0.004 0.000 0.269 52 V C 0.229 176.214 176.094 -0.182 0.000 1.043 52 V CA -0.246 61.920 62.300 -0.223 0.000 0.906 52 V CB 1.141 32.870 31.823 -0.156 0.000 0.995 52 V HN 0.732 nan 8.190 nan 0.000 0.467 53 E N 0.000 120.121 120.200 -0.132 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.343 56.400 -0.095 0.000 0.000 53 E CB 0.000 29.656 29.700 -0.074 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000