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 3i9c_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.298 122.705 120.400 0.011 0.000 2.434 2 K HA -0.091 4.229 4.320 -0.000 0.000 0.266 2 K C -0.101 176.511 176.600 0.019 0.000 1.096 2 K CA 0.905 57.198 56.287 0.010 0.000 1.182 2 K CB 0.650 33.151 32.500 0.001 0.000 0.813 2 K HN 0.382 nan 8.250 nan 0.000 0.490 3 R N 1.659 122.177 120.500 0.030 0.000 2.603 3 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 3 R C 1.595 177.930 176.300 0.059 0.000 1.263 3 R CA 0.062 56.192 56.100 0.050 0.000 1.102 3 R CB -0.157 30.187 30.300 0.073 0.000 1.527 3 R HN 0.828 nan 8.270 nan 0.000 0.554 4 T N -1.196 113.413 114.554 0.092 0.000 2.867 4 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 4 T C 0.344 175.151 174.700 0.177 0.000 1.057 4 T CA 0.566 62.735 62.100 0.115 0.000 1.136 4 T CB 0.064 69.007 68.868 0.125 0.000 0.874 4 T HN 0.506 nan 8.240 nan 0.000 0.466 5 W N 2.854 124.162 121.300 0.012 0.000 2.311 5 W HA 0.416 5.076 4.660 0.000 0.000 0.317 5 W C -1.225 175.303 176.519 0.015 0.000 1.065 5 W CA -0.876 56.479 57.345 0.016 0.000 1.364 5 W CB 0.652 30.120 29.460 0.014 0.000 1.233 5 W HN 0.179 nan 8.180 nan 0.000 0.409 6 Q N 6.511 125.931 119.800 -0.633 0.000 2.571 6 Q HA 0.263 4.603 4.340 -0.000 0.000 0.243 6 Q C -2.060 173.443 176.000 -0.829 0.000 1.055 6 Q CA -1.796 53.677 55.803 -0.551 0.000 0.815 6 Q CB 0.891 29.461 28.738 -0.281 0.000 1.151 6 Q HN 0.340 nan 8.270 nan 0.000 0.519 7 P HA -0.073 nan 4.420 nan 0.000 0.263 7 P C -0.384 176.701 177.300 -0.359 0.000 1.168 7 P CA 0.539 63.217 63.100 -0.704 0.000 0.759 7 P CB 0.424 32.010 31.700 -0.190 0.000 0.782 8 N N 1.484 120.036 118.700 -0.246 0.000 2.752 8 N HA 0.137 4.877 4.740 -0.000 0.000 0.268 8 N C 0.743 176.234 175.510 -0.032 0.000 1.190 8 N CA -0.613 52.365 53.050 -0.120 0.000 0.897 8 N CB 0.525 38.931 38.487 -0.135 0.000 1.515 8 N HN -0.037 nan 8.380 nan 0.000 0.567 9 R N 1.423 121.926 120.500 0.006 0.000 2.143 9 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 9 R C 2.106 178.428 176.300 0.037 0.000 1.126 9 R CA 2.048 58.172 56.100 0.040 0.000 0.927 9 R CB -0.279 30.040 30.300 0.033 0.000 0.860 9 R HN 0.567 nan 8.270 nan 0.000 0.433 10 R N 0.302 120.811 120.500 0.015 0.000 2.097 10 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 10 R C 2.066 178.369 176.300 0.006 0.000 1.135 10 R CA 2.169 58.275 56.100 0.011 0.000 0.934 10 R CB -0.267 30.032 30.300 -0.002 0.000 0.846 10 R HN -0.028 nan 8.270 nan 0.000 0.431 11 K N 0.818 121.211 120.400 -0.010 0.000 2.160 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 11 K C 1.990 178.588 176.600 -0.004 0.000 1.047 11 K CA 1.870 58.142 56.287 -0.024 0.000 0.930 11 K CB -0.266 32.205 32.500 -0.050 0.000 0.720 11 K HN 0.167 nan 8.250 nan 0.000 0.450 12 R N -1.030 119.503 120.500 0.055 0.000 2.127 12 R HA 0.136 4.476 4.340 -0.000 0.000 0.217 12 R C 1.855 178.234 176.300 0.131 0.000 1.074 12 R CA 0.946 57.136 56.100 0.150 0.000 0.991 12 R CB -0.167 30.274 30.300 0.236 0.000 0.895 12 R HN 0.234 nan 8.270 nan 0.000 0.450 13 A N 0.299 123.173 122.820 0.089 0.000 2.119 13 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 13 A C 1.861 179.479 177.584 0.057 0.000 1.152 13 A CA 0.868 52.957 52.037 0.086 0.000 0.708 13 A CB -0.038 19.005 19.000 0.071 0.000 0.805 13 A HN 0.217 nan 8.150 nan 0.000 0.460 14 K N -1.347 119.065 120.400 0.020 0.000 2.323 14 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 14 K C 1.651 178.224 176.600 -0.046 0.000 1.043 14 K CA 1.290 57.575 56.287 -0.005 0.000 0.997 14 K CB 0.105 32.597 32.500 -0.012 0.000 0.807 14 K HN 0.343 nan 8.250 nan 0.000 0.497 15 T N -0.578 113.910 114.554 -0.110 0.000 2.925 15 T HA 0.050 4.400 4.350 -0.000 0.000 0.245 15 T C 0.728 175.249 174.700 -0.299 0.000 1.025 15 T CA 0.651 62.589 62.100 -0.271 0.000 1.149 15 T CB -0.004 68.572 68.868 -0.487 0.000 0.866 15 T HN 0.243 nan 8.240 nan 0.000 0.437 16 H N 0.491 119.595 119.070 0.057 0.000 2.505 16 H HA 0.403 4.959 4.556 -0.000 0.000 0.286 16 H C 1.252 176.620 175.328 0.067 0.000 1.072 16 H CA -0.429 55.652 56.048 0.056 0.000 1.141 16 H CB -0.338 29.464 29.762 0.067 0.000 1.550 16 H HN 0.288 nan 8.280 nan 0.000 0.547 17 G N 0.274 109.153 108.800 0.132 0.000 2.771 17 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.242 17 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.242 17 G C 0.683 175.679 174.900 0.160 0.000 1.233 17 G CA -0.316 44.870 45.100 0.143 0.000 0.858 17 G HN 0.310 nan 8.290 nan 0.000 0.591 18 F N 0.423 120.402 119.950 0.049 0.000 2.163 18 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 18 F C 2.836 178.655 175.800 0.031 0.000 1.094 18 F CA 1.425 59.450 58.000 0.041 0.000 1.290 18 F CB 0.074 39.095 39.000 0.035 0.000 1.017 18 F HN 0.419 nan 8.300 nan 0.000 0.483 19 R N 0.367 120.960 120.500 0.156 0.000 2.148 19 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 19 R C 2.393 178.667 176.300 -0.043 0.000 1.103 19 R CA 0.899 57.023 56.100 0.040 0.000 0.983 19 R CB -0.796 29.570 30.300 0.109 0.000 0.874 19 R HN 0.377 nan 8.270 nan 0.000 0.451 20 A N 1.844 124.655 122.820 -0.016 0.000 1.835 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 20 A C 2.009 179.551 177.584 -0.069 0.000 1.199 20 A CA 1.071 53.091 52.037 -0.028 0.000 0.615 20 A CB -0.309 18.687 19.000 -0.007 0.000 0.838 20 A HN 0.080 nan 8.150 nan 0.000 0.444 21 R N -0.831 119.613 120.500 -0.094 0.000 2.133 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 21 R C 2.043 178.240 176.300 -0.171 0.000 1.151 21 R CA 1.662 57.688 56.100 -0.124 0.000 0.971 21 R CB -0.868 29.339 30.300 -0.155 0.000 0.866 21 R HN 0.514 nan 8.270 nan 0.000 0.447 22 M N -0.095 119.350 119.600 -0.258 0.000 2.132 22 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 22 M C 2.203 178.434 176.300 -0.114 0.000 1.065 22 M CA 1.179 56.345 55.300 -0.224 0.000 1.122 22 M CB -0.923 31.510 32.600 -0.279 0.000 1.365 22 M HN 0.121 nan 8.290 nan 0.000 0.411 23 R N -0.165 120.284 120.500 -0.086 0.000 2.094 23 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 23 R C 0.905 177.180 176.300 -0.042 0.000 1.137 23 R CA 1.618 57.689 56.100 -0.049 0.000 0.943 23 R CB -0.297 29.982 30.300 -0.036 0.000 0.850 23 R HN 0.358 nan 8.270 nan 0.000 0.433 24 T N -0.162 114.366 114.554 -0.044 0.000 2.913 24 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 24 T C -1.807 172.872 174.700 -0.036 0.000 1.008 24 T CA -2.004 60.076 62.100 -0.033 0.000 1.067 24 T CB 1.607 70.459 68.868 -0.027 0.000 0.996 24 T HN 0.119 nan 8.240 nan 0.000 0.513 25 P HA 0.152 nan 4.420 nan 0.000 0.231 25 P C 1.262 178.549 177.300 -0.022 0.000 1.168 25 P CA 0.554 63.639 63.100 -0.024 0.000 0.779 25 P CB -0.066 31.625 31.700 -0.016 0.000 0.844 26 G N 0.252 109.041 108.800 -0.019 0.000 2.492 26 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 26 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 26 G C 1.748 176.637 174.900 -0.018 0.000 1.147 26 G CA 0.638 45.730 45.100 -0.014 0.000 0.809 26 G HN 0.316 nan 8.290 nan 0.000 0.533 27 G N 1.049 109.832 108.800 -0.029 0.000 2.433 27 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 27 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 27 G C 1.853 176.719 174.900 -0.057 0.000 1.186 27 G CA 0.778 45.854 45.100 -0.041 0.000 0.779 27 G HN 0.386 nan 8.290 nan 0.000 0.543 28 R N 0.273 120.732 120.500 -0.067 0.000 2.115 28 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 28 R C 2.618 178.895 176.300 -0.038 0.000 1.133 28 R CA 1.585 57.644 56.100 -0.068 0.000 0.935 28 R CB -0.381 29.887 30.300 -0.053 0.000 0.853 28 R HN 0.210 nan 8.270 nan 0.000 0.433 29 K N 0.550 120.935 120.400 -0.024 0.000 2.113 29 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 29 K C 2.155 178.752 176.600 -0.006 0.000 1.047 29 K CA 1.329 57.609 56.287 -0.011 0.000 0.928 29 K CB -0.296 32.200 32.500 -0.008 0.000 0.716 29 K HN 0.071 nan 8.250 nan 0.000 0.446 30 V N 2.163 122.072 119.914 -0.008 0.000 2.214 30 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 30 V C 2.486 178.585 176.094 0.008 0.000 1.047 30 V CA 1.807 64.108 62.300 0.001 0.000 0.998 30 V CB -0.660 31.166 31.823 0.004 0.000 0.633 30 V HN 0.250 nan 8.190 nan 0.000 0.446 31 L N -0.352 120.872 121.223 0.003 0.000 2.030 31 L HA -0.372 3.968 4.340 -0.000 0.000 0.222 31 L C 2.586 179.474 176.870 0.031 0.000 1.082 31 L CA 2.499 57.355 54.840 0.025 0.000 0.785 31 L CB -0.930 41.133 42.059 0.006 0.000 0.895 31 L HN 0.330 nan 8.230 nan 0.000 0.439 32 K N 0.176 120.586 120.400 0.016 0.000 2.077 32 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 32 K C 2.242 178.855 176.600 0.022 0.000 1.051 32 K CA 2.263 58.562 56.287 0.019 0.000 0.929 32 K CB -0.050 32.456 32.500 0.009 0.000 0.715 32 K HN 0.425 nan 8.250 nan 0.000 0.451 33 R N -0.360 120.151 120.500 0.017 0.000 2.127 33 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 33 R C 2.197 178.510 176.300 0.023 0.000 1.074 33 R CA 0.456 56.566 56.100 0.016 0.000 0.991 33 R CB -0.319 29.987 30.300 0.009 0.000 0.895 33 R HN 0.084 nan 8.270 nan 0.000 0.450 34 R N 1.254 121.772 120.500 0.029 0.000 2.091 34 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 34 R C 2.289 178.620 176.300 0.052 0.000 1.136 34 R CA 1.470 57.593 56.100 0.038 0.000 0.959 34 R CB -0.326 30.003 30.300 0.049 0.000 0.856 34 R HN 0.319 nan 8.270 nan 0.000 0.437 35 R N 0.842 121.376 120.500 0.056 0.000 2.070 35 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 35 R C 2.449 178.780 176.300 0.051 0.000 1.147 35 R CA 1.340 57.477 56.100 0.062 0.000 0.924 35 R CB -0.428 29.908 30.300 0.059 0.000 0.827 35 R HN 0.309 nan 8.270 nan 0.000 0.431 36 Q N 0.673 120.496 119.800 0.038 0.000 2.142 36 Q HA -0.281 4.059 4.340 -0.000 0.000 0.213 36 Q C 2.128 178.147 176.000 0.030 0.000 1.004 36 Q CA 1.882 57.704 55.803 0.030 0.000 0.883 36 Q CB -0.201 28.550 28.738 0.022 0.000 0.939 36 Q HN 0.243 nan 8.270 nan 0.000 0.413 37 K N -0.491 119.926 120.400 0.027 0.000 2.209 37 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 37 K C 0.482 177.100 176.600 0.031 0.000 1.048 37 K CA 0.905 57.203 56.287 0.020 0.000 0.940 37 K CB -0.029 32.476 32.500 0.009 0.000 0.729 37 K HN 0.384 nan 8.250 nan 0.000 0.451 38 G N 1.753 110.587 108.800 0.057 0.000 2.452 38 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.275 38 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.275 38 G C -0.717 174.254 174.900 0.118 0.000 1.131 38 G CA -0.255 44.903 45.100 0.097 0.000 1.031 38 G HN 0.116 nan 8.290 nan 0.000 0.511 39 R N -1.064 119.505 120.500 0.116 0.000 2.457 39 R HA 0.466 4.806 4.340 -0.000 0.000 0.284 39 R C 0.801 177.272 176.300 0.285 0.000 1.024 39 R CA -1.004 55.157 56.100 0.102 0.000 1.025 39 R CB 0.587 30.923 30.300 0.059 0.000 1.063 39 R HN 0.318 nan 8.270 nan 0.000 0.493 40 W N 0.917 122.219 121.300 0.002 0.000 2.770 40 W HA 0.166 4.826 4.660 -0.000 0.000 0.256 40 W C 0.512 177.034 176.519 0.005 0.000 1.291 40 W CA 0.049 57.395 57.345 0.002 0.000 1.396 40 W CB 0.075 29.533 29.460 -0.003 0.000 1.114 40 W HN 0.172 nan 8.180 nan 0.000 0.637 41 R N 0.815 121.444 120.500 0.215 0.000 2.435 41 R HA 0.241 4.581 4.340 -0.000 0.000 0.308 41 R C 1.081 177.445 176.300 0.106 0.000 0.975 41 R CA -0.300 55.881 56.100 0.135 0.000 0.867 41 R CB 1.268 31.631 30.300 0.104 0.000 1.171 41 R HN -0.074 nan 8.270 nan 0.000 0.470 42 L N 0.638 121.932 121.223 0.119 0.000 2.072 42 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 42 L C 0.666 177.614 176.870 0.129 0.000 1.079 42 L CA 1.370 56.289 54.840 0.131 0.000 0.752 42 L CB 0.100 42.272 42.059 0.188 0.000 0.906 42 L HN 0.523 nan 8.230 nan 0.000 0.436 43 T N -1.154 113.487 114.554 0.145 0.000 2.930 43 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 43 T C -2.362 172.397 174.700 0.098 0.000 1.052 43 T CA -1.114 61.073 62.100 0.144 0.000 1.017 43 T CB 2.228 71.226 68.868 0.217 0.000 1.137 43 T HN -0.165 nan 8.240 nan 0.000 0.511 44 P HA 0.411 nan 4.420 nan 0.000 0.271 44 P C -1.450 175.895 177.300 0.075 0.000 1.218 44 P CA -0.422 62.712 63.100 0.057 0.000 0.780 44 P CB 0.406 32.133 31.700 0.045 0.000 0.901 45 A N 2.255 125.110 122.820 0.058 0.000 2.366 45 A HA 0.562 4.882 4.320 -0.000 0.000 0.272 45 A C -0.582 177.046 177.584 0.073 0.000 1.135 45 A CA -0.124 51.949 52.037 0.060 0.000 0.804 45 A CB 0.008 19.038 19.000 0.049 0.000 1.064 45 A HN 0.405 nan 8.150 nan 0.000 0.499 46 V N 4.169 124.128 119.914 0.075 0.000 2.839 46 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 46 V C -0.691 175.443 176.094 0.066 0.000 1.397 46 V CA -0.629 61.722 62.300 0.084 0.000 0.938 46 V CB 1.898 33.791 31.823 0.116 0.000 1.112 46 V HN 1.142 nan 8.190 nan 0.000 0.443 47 R N 3.423 123.956 120.500 0.055 0.000 3.024 47 R HA 0.943 5.283 4.340 -0.000 0.000 0.224 47 R C -0.182 176.141 176.300 0.037 0.000 1.490 47 R CA -0.799 55.325 56.100 0.040 0.000 1.057 47 R CB 0.703 31.022 30.300 0.031 0.000 1.723 47 R HN 0.649 nan 8.270 nan 0.000 0.520 48 K N -0.940 119.477 120.400 0.028 0.000 2.097 48 K HA 0.432 4.752 4.320 -0.000 0.000 0.314 48 K C -0.801 175.809 176.600 0.017 0.000 1.032 48 K CA -0.739 55.562 56.287 0.023 0.000 0.660 48 K CB -0.364 32.149 32.500 0.022 0.000 3.500 48 K HN 0.384 nan 8.250 nan 0.000 1.231 49 R N 0.000 120.508 120.500 0.014 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 56.106 56.100 0.010 0.000 0.921 49 R CB 0.000 30.305 30.300 0.009 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535