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 2xg2_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 0.000 176.310 176.300 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 32.608 32.600 0.014 0.000 1.302 2 K N 1.689 122.097 120.400 0.014 0.000 2.379 2 K HA 0.344 4.663 4.320 -0.000 0.000 0.284 2 K C -0.686 175.930 176.600 0.026 0.000 1.044 2 K CA -0.252 56.044 56.287 0.016 0.000 0.974 2 K CB 0.679 33.184 32.500 0.008 0.000 0.962 2 K HN 0.473 nan 8.250 nan 0.000 0.474 3 R N 1.207 121.730 120.500 0.039 0.000 2.527 3 R HA 0.080 4.420 4.340 -0.000 0.000 0.243 3 R C 1.448 177.792 176.300 0.074 0.000 1.206 3 R CA -0.199 55.936 56.100 0.059 0.000 1.134 3 R CB 0.247 30.593 30.300 0.077 0.000 1.347 3 R HN 0.891 nan 8.270 nan 0.000 0.580 4 T N -1.260 113.356 114.554 0.104 0.000 2.857 4 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 4 T C 0.374 175.200 174.700 0.209 0.000 1.048 4 T CA 0.483 62.661 62.100 0.129 0.000 1.139 4 T CB 0.031 68.973 68.868 0.124 0.000 0.874 4 T HN 0.521 nan 8.240 nan 0.000 0.455 5 W N 2.933 124.241 121.300 0.012 0.000 2.357 5 W HA 0.389 5.049 4.660 0.000 0.000 0.317 5 W C -1.152 175.376 176.519 0.015 0.000 1.101 5 W CA -0.910 56.445 57.345 0.016 0.000 1.380 5 W CB 0.563 30.032 29.460 0.013 0.000 1.266 5 W HN 0.212 nan 8.180 nan 0.000 0.419 6 Q N 6.754 126.238 119.800 -0.527 0.000 2.571 6 Q HA 0.250 4.590 4.340 -0.000 0.000 0.243 6 Q C -2.114 173.401 176.000 -0.809 0.000 1.055 6 Q CA -1.785 53.710 55.803 -0.513 0.000 0.815 6 Q CB 0.847 29.434 28.738 -0.253 0.000 1.151 6 Q HN 0.355 nan 8.270 nan 0.000 0.519 7 P HA -0.065 nan 4.420 nan 0.000 0.261 7 P C -0.402 176.667 177.300 -0.386 0.000 1.165 7 P CA 0.602 63.237 63.100 -0.775 0.000 0.759 7 P CB 0.325 31.837 31.700 -0.313 0.000 0.772 8 N N 1.445 119.969 118.700 -0.293 0.000 2.537 8 N HA 0.173 4.913 4.740 -0.000 0.000 0.281 8 N C 0.705 176.177 175.510 -0.064 0.000 1.097 8 N CA -0.785 52.175 53.050 -0.149 0.000 0.964 8 N CB 1.051 39.445 38.487 -0.155 0.000 1.588 8 N HN 0.013 nan 8.380 nan 0.000 0.511 9 R N 1.686 122.173 120.500 -0.021 0.000 2.062 9 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 9 R C 2.035 178.347 176.300 0.021 0.000 1.128 9 R CA 0.771 56.884 56.100 0.021 0.000 0.960 9 R CB -0.192 30.123 30.300 0.026 0.000 0.855 9 R HN 0.558 nan 8.270 nan 0.000 0.432 10 R N 1.676 122.177 120.500 0.002 0.000 2.096 10 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 10 R C 2.144 178.444 176.300 -0.000 0.000 1.139 10 R CA 2.092 58.194 56.100 0.002 0.000 0.952 10 R CB -0.117 30.178 30.300 -0.008 0.000 0.854 10 R HN -0.069 nan 8.270 nan 0.000 0.436 11 K N 0.877 121.268 120.400 -0.015 0.000 2.020 11 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 11 K C 2.149 178.749 176.600 -0.001 0.000 1.050 11 K CA 2.167 58.440 56.287 -0.024 0.000 0.929 11 K CB -0.414 32.058 32.500 -0.047 0.000 0.714 11 K HN 0.160 nan 8.250 nan 0.000 0.443 12 R N -0.523 120.011 120.500 0.056 0.000 2.105 12 R HA -0.111 4.228 4.340 -0.000 0.000 0.239 12 R C 2.071 178.444 176.300 0.121 0.000 1.135 12 R CA 1.571 57.766 56.100 0.159 0.000 0.967 12 R CB -0.420 30.017 30.300 0.228 0.000 0.861 12 R HN 0.350 nan 8.270 nan 0.000 0.442 13 A N 0.935 123.802 122.820 0.079 0.000 1.872 13 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 13 A C 1.809 179.415 177.584 0.037 0.000 1.187 13 A CA 1.114 53.195 52.037 0.073 0.000 0.614 13 A CB -0.205 18.832 19.000 0.062 0.000 0.826 13 A HN 0.158 nan 8.150 nan 0.000 0.442 14 K N -0.245 120.158 120.400 0.005 0.000 2.147 14 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 14 K C 1.865 178.430 176.600 -0.059 0.000 1.049 14 K CA 1.772 58.049 56.287 -0.017 0.000 0.936 14 K CB -0.710 31.777 32.500 -0.022 0.000 0.722 14 K HN 0.507 nan 8.250 nan 0.000 0.446 15 T N 0.154 114.633 114.554 -0.125 0.000 2.866 15 T HA 0.003 4.353 4.350 -0.000 0.000 0.250 15 T C 1.289 175.785 174.700 -0.340 0.000 1.033 15 T CA 0.763 62.689 62.100 -0.290 0.000 1.145 15 T CB -0.016 68.557 68.868 -0.492 0.000 0.866 15 T HN 0.284 nan 8.240 nan 0.000 0.434 16 H N 0.229 119.332 119.070 0.054 0.000 2.672 16 H HA 0.402 4.958 4.556 -0.000 0.000 0.277 16 H C 1.342 176.706 175.328 0.060 0.000 1.074 16 H CA -0.361 55.718 56.048 0.052 0.000 1.173 16 H CB -0.225 29.576 29.762 0.064 0.000 1.558 16 H HN 0.299 nan 8.280 nan 0.000 0.539 17 G N 0.162 109.043 108.800 0.136 0.000 2.750 17 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.250 17 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.250 17 G C 0.704 175.697 174.900 0.155 0.000 1.230 17 G CA -0.356 44.833 45.100 0.148 0.000 0.883 17 G HN 0.256 nan 8.290 nan 0.000 0.573 18 F N 0.091 120.070 119.950 0.048 0.000 2.113 18 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 18 F C 2.924 178.742 175.800 0.030 0.000 1.103 18 F CA 1.595 59.619 58.000 0.039 0.000 1.248 18 F CB 0.062 39.081 39.000 0.032 0.000 0.999 18 F HN 0.388 nan 8.300 nan 0.000 0.475 19 R N 0.197 120.824 120.500 0.211 0.000 2.092 19 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 19 R C 2.453 178.739 176.300 -0.022 0.000 1.119 19 R CA 1.093 57.249 56.100 0.093 0.000 0.970 19 R CB -0.892 29.484 30.300 0.125 0.000 0.864 19 R HN 0.380 nan 8.270 nan 0.000 0.440 20 A N 1.632 124.450 122.820 -0.003 0.000 1.865 20 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 20 A C 2.024 179.568 177.584 -0.066 0.000 1.191 20 A CA 1.186 53.207 52.037 -0.026 0.000 0.623 20 A CB -0.343 18.651 19.000 -0.010 0.000 0.826 20 A HN 0.114 nan 8.150 nan 0.000 0.444 21 R N -0.966 119.476 120.500 -0.097 0.000 2.200 21 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 21 R C 1.841 178.021 176.300 -0.200 0.000 1.127 21 R CA 1.056 57.076 56.100 -0.133 0.000 0.989 21 R CB -0.491 29.714 30.300 -0.158 0.000 0.869 21 R HN 0.515 nan 8.270 nan 0.000 0.459 22 M N 0.229 119.671 119.600 -0.263 0.000 2.287 22 M HA -0.041 4.439 4.480 -0.000 0.000 0.266 22 M C 2.130 178.359 176.300 -0.118 0.000 1.079 22 M CA 1.217 56.370 55.300 -0.245 0.000 1.146 22 M CB -0.489 31.924 32.600 -0.311 0.000 1.374 22 M HN 0.116 nan 8.290 nan 0.000 0.435 23 R N -0.601 119.851 120.500 -0.079 0.000 2.091 23 R HA -0.054 4.285 4.340 -0.000 0.000 0.238 23 R C 1.319 177.595 176.300 -0.039 0.000 1.136 23 R CA 1.359 57.432 56.100 -0.044 0.000 0.959 23 R CB -1.213 29.070 30.300 -0.029 0.000 0.856 23 R HN 0.196 nan 8.270 nan 0.000 0.437 24 T N 1.564 116.092 114.554 -0.043 0.000 2.882 24 T HA 0.196 4.546 4.350 -0.000 0.000 0.287 24 T C -1.651 173.027 174.700 -0.036 0.000 0.992 24 T CA -2.620 59.460 62.100 -0.033 0.000 1.076 24 T CB 1.492 70.345 68.868 -0.026 0.000 0.961 24 T HN -0.014 nan 8.240 nan 0.000 0.490 25 P HA -0.028 nan 4.420 nan 0.000 0.215 25 P C 1.562 178.847 177.300 -0.024 0.000 1.153 25 P CA 1.390 64.475 63.100 -0.024 0.000 0.853 25 P CB -0.330 31.360 31.700 -0.016 0.000 0.788 26 G N 0.059 108.847 108.800 -0.020 0.000 2.442 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 26 G C 1.857 176.745 174.900 -0.020 0.000 1.141 26 G CA 0.975 46.065 45.100 -0.015 0.000 0.763 26 G HN 0.411 nan 8.290 nan 0.000 0.554 27 G N 0.216 108.998 108.800 -0.031 0.000 2.408 27 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.215 27 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.215 27 G C 1.879 176.740 174.900 -0.065 0.000 1.156 27 G CA 0.505 45.579 45.100 -0.042 0.000 0.793 27 G HN 0.397 nan 8.290 nan 0.000 0.535 28 R N 0.256 120.712 120.500 -0.073 0.000 2.103 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.242 28 R C 2.512 178.783 176.300 -0.047 0.000 1.142 28 R CA 1.219 57.272 56.100 -0.080 0.000 0.960 28 R CB -0.144 30.119 30.300 -0.063 0.000 0.858 28 R HN 0.130 nan 8.270 nan 0.000 0.439 29 K N 0.447 120.829 120.400 -0.030 0.000 2.097 29 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 29 K C 2.131 178.724 176.600 -0.012 0.000 1.049 29 K CA 0.787 57.065 56.287 -0.016 0.000 0.933 29 K CB -0.461 32.032 32.500 -0.011 0.000 0.717 29 K HN 0.057 nan 8.250 nan 0.000 0.442 30 V N 1.981 121.886 119.914 -0.016 0.000 2.233 30 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 30 V C 2.490 178.583 176.094 -0.002 0.000 1.050 30 V CA 1.629 63.925 62.300 -0.007 0.000 1.010 30 V CB -0.470 31.350 31.823 -0.004 0.000 0.637 30 V HN 0.213 nan 8.190 nan 0.000 0.444 31 L N -0.231 120.982 121.223 -0.016 0.000 2.051 31 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 31 L C 2.576 179.459 176.870 0.021 0.000 1.076 31 L CA 2.226 57.067 54.840 0.002 0.000 0.758 31 L CB -0.700 41.332 42.059 -0.046 0.000 0.890 31 L HN 0.372 nan 8.230 nan 0.000 0.433 32 K N 0.384 120.788 120.400 0.007 0.000 1.991 32 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 32 K C 2.305 178.917 176.600 0.020 0.000 1.049 32 K CA 1.523 57.819 56.287 0.015 0.000 0.932 32 K CB -0.042 32.461 32.500 0.006 0.000 0.717 32 K HN 0.203 nan 8.250 nan 0.000 0.441 33 R N 0.355 120.863 120.500 0.014 0.000 2.097 33 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 33 R C 2.521 178.835 176.300 0.022 0.000 1.135 33 R CA 2.012 58.121 56.100 0.014 0.000 0.934 33 R CB -0.551 29.753 30.300 0.008 0.000 0.846 33 R HN 0.285 nan 8.270 nan 0.000 0.431 34 R N 0.503 121.018 120.500 0.026 0.000 2.103 34 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 34 R C 2.423 178.754 176.300 0.053 0.000 1.142 34 R CA 1.391 57.514 56.100 0.037 0.000 0.960 34 R CB -0.474 29.854 30.300 0.046 0.000 0.858 34 R HN 0.289 nan 8.270 nan 0.000 0.439 35 R N 0.726 121.261 120.500 0.057 0.000 2.081 35 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 35 R C 2.452 178.784 176.300 0.054 0.000 1.131 35 R CA 1.268 57.407 56.100 0.065 0.000 0.960 35 R CB -0.140 30.199 30.300 0.064 0.000 0.856 35 R HN 0.282 nan 8.270 nan 0.000 0.436 36 Q N 0.626 120.451 119.800 0.041 0.000 2.226 36 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 36 Q C 1.705 177.725 176.000 0.033 0.000 0.975 36 Q CA 1.388 57.211 55.803 0.033 0.000 0.866 36 Q CB 0.124 28.876 28.738 0.024 0.000 0.915 36 Q HN 0.184 nan 8.270 nan 0.000 0.440 37 K N -1.156 119.265 120.400 0.034 0.000 2.296 37 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 37 K C 0.690 177.318 176.600 0.045 0.000 1.048 37 K CA 0.940 57.244 56.287 0.028 0.000 0.966 37 K CB 0.118 32.628 32.500 0.017 0.000 0.754 37 K HN 0.325 nan 8.250 nan 0.000 0.466 38 G N 1.604 110.446 108.800 0.070 0.000 2.140 38 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 38 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 38 G C -0.605 174.397 174.900 0.170 0.000 1.013 38 G CA -0.354 44.814 45.100 0.114 0.000 0.705 38 G HN 0.109 nan 8.290 nan 0.000 0.508 39 R N -0.829 119.749 120.500 0.130 0.000 2.570 39 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 39 R C 1.147 177.623 176.300 0.294 0.000 1.039 39 R CA -0.399 55.787 56.100 0.144 0.000 1.065 39 R CB 0.234 30.586 30.300 0.086 0.000 0.964 39 R HN 0.330 nan 8.270 nan 0.000 0.428 40 W N 1.833 123.137 121.300 0.007 0.000 2.425 40 W HA -0.010 4.650 4.660 -0.000 0.000 0.277 40 W C 0.612 177.138 176.519 0.012 0.000 1.231 40 W CA 0.482 57.831 57.345 0.007 0.000 1.248 40 W CB -0.043 29.418 29.460 0.002 0.000 1.117 40 W HN 0.230 nan 8.180 nan 0.000 0.568 41 R N 0.563 121.208 120.500 0.243 0.000 2.422 41 R HA 0.236 4.576 4.340 -0.000 0.000 0.307 41 R C 0.923 177.295 176.300 0.120 0.000 1.004 41 R CA -0.315 55.876 56.100 0.151 0.000 0.882 41 R CB 1.062 31.438 30.300 0.126 0.000 1.164 41 R HN -0.069 nan 8.270 nan 0.000 0.489 42 L N 0.878 122.177 121.223 0.127 0.000 2.376 42 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 42 L C 0.289 177.237 176.870 0.129 0.000 1.133 42 L CA 1.090 56.008 54.840 0.131 0.000 0.816 42 L CB 0.063 42.229 42.059 0.179 0.000 0.933 42 L HN 0.516 nan 8.230 nan 0.000 0.449 43 T N -0.296 114.336 114.554 0.131 0.000 2.916 43 T HA 0.322 4.672 4.350 -0.000 0.000 0.305 43 T C -2.530 172.228 174.700 0.096 0.000 1.119 43 T CA -0.943 61.234 62.100 0.128 0.000 1.008 43 T CB 2.375 71.355 68.868 0.187 0.000 1.129 43 T HN -0.140 nan 8.240 nan 0.000 0.480 44 P HA 0.172 nan 4.420 nan 0.000 0.258 44 P C -0.662 176.687 177.300 0.082 0.000 1.172 44 P CA -0.178 62.956 63.100 0.056 0.000 0.762 44 P CB 0.055 31.785 31.700 0.051 0.000 0.764 45 A N 3.986 126.847 122.820 0.068 0.000 2.492 45 A HA 0.414 4.734 4.320 -0.000 0.000 0.254 45 A C 0.005 177.634 177.584 0.076 0.000 1.091 45 A CA 0.007 52.086 52.037 0.070 0.000 0.768 45 A CB 0.040 19.078 19.000 0.063 0.000 1.028 45 A HN 0.436 nan 8.150 nan 0.000 0.498 46 V N 4.589 124.549 119.914 0.077 0.000 2.697 46 V HA 0.337 4.457 4.120 -0.000 0.000 0.296 46 V C -0.397 175.735 176.094 0.063 0.000 1.140 46 V CA -0.712 61.636 62.300 0.081 0.000 0.921 46 V CB 1.879 33.764 31.823 0.105 0.000 1.036 46 V HN 1.098 nan 8.190 nan 0.000 0.438 47 R N 4.094 124.626 120.500 0.052 0.000 2.294 47 R HA 0.655 4.995 4.340 -0.000 0.000 0.319 47 R C 0.119 176.441 176.300 0.037 0.000 0.984 47 R CA -0.911 55.212 56.100 0.039 0.000 0.861 47 R CB 1.556 31.874 30.300 0.030 0.000 1.104 47 R HN 0.550 nan 8.270 nan 0.000 0.451 48 K N 1.268 121.686 120.400 0.031 0.000 2.443 48 K HA 0.186 4.506 4.320 -0.000 0.000 0.268 48 K C -0.121 176.493 176.600 0.022 0.000 0.971 48 K CA 0.494 56.797 56.287 0.026 0.000 0.902 48 K CB -0.032 32.480 32.500 0.020 0.000 0.950 48 K HN 0.975 nan 8.250 nan 0.000 0.525 49 R N 0.000 120.511 120.500 0.018 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535