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 2vhm_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.186 121.600 120.400 0.023 0.000 2.664 2 K HA 0.493 4.813 4.320 0.000 0.000 0.234 2 K C -1.226 175.398 176.600 0.041 0.000 0.980 2 K CA -0.666 55.640 56.287 0.031 0.000 0.996 2 K CB 0.952 33.470 32.500 0.029 0.000 1.190 2 K HN 0.456 nan 8.250 nan 0.000 0.479 3 R N 1.018 121.548 120.500 0.051 0.000 2.827 3 R HA 0.039 4.379 4.340 0.000 0.000 0.269 3 R C 0.220 176.575 176.300 0.091 0.000 1.048 3 R CA -0.091 56.048 56.100 0.064 0.000 1.173 3 R CB -0.259 30.080 30.300 0.065 0.000 1.070 3 R HN 0.730 nan 8.270 nan 0.000 0.498 4 T N -0.832 113.777 114.554 0.093 0.000 4.282 4 T HA 0.229 4.579 4.350 0.000 0.000 0.231 4 T C 0.226 175.035 174.700 0.182 0.000 1.004 4 T CA -0.024 62.132 62.100 0.093 0.000 1.146 4 T CB -0.708 68.200 68.868 0.067 0.000 1.285 4 T HN 0.571 nan 8.240 nan 0.000 0.971 5 F N 0.693 120.650 119.950 0.012 0.000 1.975 5 F HA 0.246 4.773 4.527 -0.000 0.000 0.222 5 F C -0.938 174.870 175.800 0.014 0.000 1.292 5 F CA -0.424 57.584 58.000 0.015 0.000 1.176 5 F CB 0.325 39.333 39.000 0.013 0.000 2.077 5 F HN 0.247 nan 8.300 nan 0.000 0.105 6 Q N 1.831 121.955 119.800 0.539 0.000 2.667 6 Q HA -0.080 4.260 4.340 0.000 0.000 0.210 6 Q C -2.790 173.407 176.000 0.329 0.000 1.417 6 Q CA 0.313 56.316 55.803 0.334 0.000 0.607 6 Q CB -2.002 26.815 28.738 0.131 0.000 0.739 6 Q HN 0.280 nan 8.270 nan 0.000 0.315 7 P HA 0.547 nan 4.420 nan 0.000 0.293 7 P C -0.895 176.515 177.300 0.183 0.000 1.291 7 P CA -0.398 62.953 63.100 0.419 0.000 0.867 7 P CB 1.749 33.838 31.700 0.647 0.000 1.074 8 S N 0.291 116.061 115.700 0.116 0.000 2.541 8 S HA 0.422 4.892 4.470 0.000 0.000 0.271 8 S C 0.819 175.475 174.600 0.094 0.000 1.133 8 S CA -0.598 57.652 58.200 0.083 0.000 0.876 8 S CB 1.028 64.248 63.200 0.033 0.000 1.105 8 S HN 0.222 nan 8.310 nan 0.000 0.470 9 V N 0.642 120.627 119.914 0.118 0.000 2.278 9 V HA 0.023 4.143 4.120 0.000 0.000 0.238 9 V C 2.288 178.432 176.094 0.084 0.000 1.039 9 V CA 0.746 63.175 62.300 0.214 0.000 1.017 9 V CB -1.550 30.414 31.823 0.235 0.000 0.657 9 V HN 0.893 nan 8.190 nan 0.000 0.462 10 L N -0.453 120.791 121.223 0.035 0.000 2.661 10 L HA -0.070 4.270 4.340 0.000 0.000 0.236 10 L C 2.032 178.788 176.870 -0.190 0.000 1.176 10 L CA 2.302 57.097 54.840 -0.076 0.000 0.836 10 L CB -1.770 40.279 42.059 -0.018 0.000 0.960 10 L HN 0.545 nan 8.230 nan 0.000 0.455 11 K N 0.324 120.623 120.400 -0.169 0.000 2.329 11 K HA 0.126 4.446 4.320 0.000 0.000 0.198 11 K C 2.158 178.617 176.600 -0.236 0.000 1.085 11 K CA -0.212 55.971 56.287 -0.173 0.000 0.961 11 K CB 0.309 32.755 32.500 -0.090 0.000 0.971 11 K HN 0.050 nan 8.250 nan 0.000 0.502 12 R N 1.108 121.498 120.500 -0.184 0.000 2.249 12 R HA -0.117 4.223 4.340 0.000 0.000 0.230 12 R C 1.447 177.418 176.300 -0.549 0.000 1.121 12 R CA 1.071 57.130 56.100 -0.069 0.000 0.997 12 R CB -0.335 30.132 30.300 0.278 0.000 0.867 12 R HN 0.288 nan 8.270 nan 0.000 0.465 13 N N 0.836 118.624 118.700 -1.520 0.000 2.028 13 N HA -0.192 4.548 4.740 0.000 0.000 0.181 13 N C 1.659 176.742 175.510 -0.712 0.000 1.107 13 N CA 1.058 52.776 53.050 -2.219 0.000 0.920 13 N CB 0.006 37.694 38.487 -1.330 0.000 1.029 13 N HN -0.075 nan 8.380 nan 0.000 0.430 14 R N 0.089 120.346 120.500 -0.405 0.000 2.159 14 R HA -0.075 4.265 4.340 0.000 0.000 0.237 14 R C 2.125 178.330 176.300 -0.157 0.000 1.131 14 R CA 0.995 56.984 56.100 -0.185 0.000 0.982 14 R CB -0.411 29.808 30.300 -0.134 0.000 0.868 14 R HN 0.305 nan 8.270 nan 0.000 0.453 15 S N -0.752 114.836 115.700 -0.187 0.000 2.419 15 S HA -0.104 4.366 4.470 0.000 0.000 0.235 15 S C 0.004 174.491 174.600 -0.188 0.000 1.019 15 S CA 0.981 59.083 58.200 -0.163 0.000 0.982 15 S CB -0.056 63.074 63.200 -0.116 0.000 0.789 15 S HN 0.372 nan 8.310 nan 0.000 0.490 16 H N -2.968 116.069 119.070 -0.055 0.000 3.068 16 H HA 0.382 4.938 4.556 0.000 0.000 0.342 16 H C 0.958 176.429 175.328 0.238 0.000 1.284 16 H CA -0.103 55.986 56.048 0.069 0.000 1.181 16 H CB 1.084 30.895 29.762 0.083 0.000 1.898 16 H HN 0.207 nan 8.280 nan 0.000 0.540 17 G N 2.840 111.913 108.800 0.454 0.000 3.344 17 G HA2 -0.477 3.483 3.960 0.000 0.000 0.370 17 G HA3 -0.477 3.483 3.960 0.000 0.000 0.370 17 G C 1.023 176.110 174.900 0.311 0.000 1.646 17 G CA 1.775 47.060 45.100 0.308 0.000 1.686 17 G HN 0.573 nan 8.290 nan 0.000 0.823 18 F N 0.437 120.421 119.950 0.057 0.000 3.387 18 F HA -0.352 4.175 4.527 0.000 0.000 0.298 18 F C 2.569 178.386 175.800 0.028 0.000 1.466 18 F CA 3.725 61.747 58.000 0.037 0.000 1.488 18 F CB -1.363 37.659 39.000 0.035 0.000 0.684 18 F HN 0.850 nan 8.300 nan 0.000 0.595 19 R N 0.088 120.741 120.500 0.255 0.000 1.950 19 R HA 0.594 4.934 4.340 0.000 0.000 0.200 19 R C 2.018 178.377 176.300 0.099 0.000 1.476 19 R CA 0.947 57.125 56.100 0.130 0.000 1.145 19 R CB -1.263 29.098 30.300 0.101 0.000 0.942 19 R HN 0.658 nan 8.270 nan 0.000 0.484 20 A N 0.957 123.822 122.820 0.075 0.000 1.405 20 A HA -0.425 3.895 4.320 0.000 0.000 0.364 20 A C 2.154 179.762 177.584 0.039 0.000 4.674 20 A CA 2.851 54.913 52.037 0.042 0.000 0.951 20 A CB -1.559 17.454 19.000 0.022 0.000 0.718 20 A HN 0.527 nan 8.150 nan 0.000 0.581 21 R N -1.829 118.711 120.500 0.066 0.000 2.198 21 R HA -0.158 4.182 4.340 0.000 0.000 0.258 21 R C 1.706 178.029 176.300 0.039 0.000 1.173 21 R CA 1.835 57.970 56.100 0.059 0.000 0.991 21 R CB -0.466 29.885 30.300 0.085 0.000 0.879 21 R HN 0.679 nan 8.270 nan 0.000 0.460 22 M N -0.923 118.700 119.600 0.039 0.000 2.453 22 M HA 0.139 4.619 4.480 0.000 0.000 0.239 22 M C 0.125 176.436 176.300 0.019 0.000 1.151 22 M CA 0.125 55.442 55.300 0.028 0.000 0.989 22 M CB 0.315 32.933 32.600 0.030 0.000 1.548 22 M HN -0.096 nan 8.290 nan 0.000 0.479 23 A N 0.479 123.309 122.820 0.016 0.000 3.154 23 A HA 0.562 4.882 4.320 0.000 0.000 0.310 23 A C -0.251 177.335 177.584 0.003 0.000 1.093 23 A CA -0.152 51.890 52.037 0.008 0.000 1.006 23 A CB -0.064 18.940 19.000 0.006 0.000 1.084 23 A HN 0.291 nan 8.150 nan 0.000 0.549 24 T N -1.355 113.202 114.554 0.005 0.000 2.786 24 T HA 0.257 4.607 4.350 0.000 0.000 0.316 24 T C 0.499 175.201 174.700 0.004 0.000 1.503 24 T CA -0.692 61.409 62.100 0.001 0.000 1.019 24 T CB 1.538 70.406 68.868 -0.002 0.000 1.415 24 T HN 0.162 nan 8.240 nan 0.000 0.496 25 K N 1.225 121.626 120.400 0.002 0.000 1.975 25 K HA 0.055 4.375 4.320 0.000 0.000 0.210 25 K C 2.127 178.730 176.600 0.005 0.000 1.041 25 K CA 1.422 57.711 56.287 0.003 0.000 0.942 25 K CB -0.213 32.288 32.500 0.002 0.000 0.729 25 K HN 0.510 nan 8.250 nan 0.000 0.439 26 N N 0.363 119.065 118.700 0.003 0.000 2.149 26 N HA -0.159 4.581 4.740 0.000 0.000 0.188 26 N C 1.939 177.455 175.510 0.009 0.000 1.019 26 N CA 1.394 54.447 53.050 0.005 0.000 0.857 26 N CB -0.496 37.991 38.487 0.001 0.000 0.997 26 N HN 0.312 nan 8.380 nan 0.000 0.426 27 G N 2.523 111.328 108.800 0.007 0.000 2.604 27 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 27 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 27 G C 1.509 176.422 174.900 0.020 0.000 1.265 27 G CA 0.520 45.629 45.100 0.014 0.000 0.804 27 G HN 0.130 nan 8.290 nan 0.000 0.579 28 R N -0.024 120.486 120.500 0.017 0.000 2.206 28 R HA -0.212 4.128 4.340 0.000 0.000 0.240 28 R C 2.596 178.906 176.300 0.017 0.000 1.117 28 R CA 2.287 58.397 56.100 0.017 0.000 0.915 28 R CB -1.150 29.158 30.300 0.012 0.000 0.888 28 R HN 0.456 nan 8.270 nan 0.000 0.432 29 Q N -0.072 119.736 119.800 0.014 0.000 2.294 29 Q HA -0.214 4.126 4.340 0.000 0.000 0.215 29 Q C 2.083 178.094 176.000 0.017 0.000 1.000 29 Q CA 2.192 58.003 55.803 0.013 0.000 0.916 29 Q CB -0.314 28.431 28.738 0.011 0.000 0.932 29 Q HN 0.289 nan 8.270 nan 0.000 0.420 30 V N 0.782 120.709 119.914 0.023 0.000 2.214 30 V HA -0.307 3.813 4.120 0.000 0.000 0.245 30 V C 2.410 178.519 176.094 0.025 0.000 1.047 30 V CA 1.670 63.987 62.300 0.029 0.000 0.998 30 V CB -0.679 31.169 31.823 0.042 0.000 0.633 30 V HN 0.331 nan 8.190 nan 0.000 0.446 31 L N 0.126 121.364 121.223 0.026 0.000 2.103 31 L HA -0.284 4.056 4.340 0.000 0.000 0.215 31 L C 2.660 179.539 176.870 0.016 0.000 1.080 31 L CA 2.613 57.466 54.840 0.022 0.000 0.764 31 L CB -2.276 39.795 42.059 0.021 0.000 0.890 31 L HN 0.438 nan 8.230 nan 0.000 0.435 32 A N 1.223 124.051 122.820 0.015 0.000 1.842 32 A HA -0.255 4.065 4.320 0.000 0.000 0.217 32 A C 2.280 179.871 177.584 0.011 0.000 1.206 32 A CA 2.121 54.165 52.037 0.011 0.000 0.630 32 A CB -0.657 18.349 19.000 0.010 0.000 0.839 32 A HN 0.549 nan 8.150 nan 0.000 0.447 33 R N -0.625 119.882 120.500 0.013 0.000 2.293 33 R HA -0.013 4.327 4.340 0.000 0.000 0.219 33 R C 1.957 178.264 176.300 0.012 0.000 1.091 33 R CA 1.352 57.459 56.100 0.012 0.000 1.004 33 R CB -0.255 30.052 30.300 0.013 0.000 0.865 33 R HN 0.504 nan 8.270 nan 0.000 0.469 34 R N 0.257 120.765 120.500 0.013 0.000 1.950 34 R HA 0.178 4.518 4.340 0.000 0.000 0.200 34 R C 1.851 178.156 176.300 0.008 0.000 1.476 34 R CA -0.131 55.976 56.100 0.011 0.000 1.145 34 R CB -0.268 30.041 30.300 0.014 0.000 0.942 34 R HN -0.095 nan 8.270 nan 0.000 0.484 35 R N 0.878 121.383 120.500 0.008 0.000 2.288 35 R HA -0.300 4.040 4.340 0.000 0.000 0.239 35 R C 1.468 177.771 176.300 0.005 0.000 1.109 35 R CA 2.416 58.519 56.100 0.006 0.000 0.896 35 R CB -1.117 29.187 30.300 0.007 0.000 0.967 35 R HN 0.432 nan 8.270 nan 0.000 0.420 36 A N -0.732 122.091 122.820 0.006 0.000 3.707 36 A HA 0.024 4.344 4.320 0.000 0.000 0.150 36 A C 1.161 178.748 177.584 0.005 0.000 1.404 36 A CA 1.145 53.185 52.037 0.005 0.000 0.977 36 A CB -0.630 18.373 19.000 0.006 0.000 1.174 36 A HN 0.427 nan 8.150 nan 0.000 0.547 37 K N -0.968 119.436 120.400 0.005 0.000 2.227 37 K HA -0.288 4.032 4.320 0.000 0.000 0.199 37 K C 1.036 177.638 176.600 0.004 0.000 0.720 37 K CA 1.868 58.158 56.287 0.005 0.000 1.122 37 K CB -1.772 30.732 32.500 0.006 0.000 0.940 37 K HN 0.776 nan 8.250 nan 0.000 0.659 38 G N 0.052 108.855 108.800 0.004 0.000 2.356 38 G HA2 0.302 4.262 3.960 0.000 0.000 0.298 38 G HA3 0.302 4.262 3.960 0.000 0.000 0.298 38 G C 0.333 175.235 174.900 0.002 0.000 1.145 38 G CA -0.379 44.723 45.100 0.003 0.000 0.850 38 G HN 0.192 nan 8.290 nan 0.000 0.487 39 R N 1.988 122.489 120.500 0.001 0.000 2.117 39 R HA -0.017 4.323 4.340 0.000 0.000 0.243 39 R C 1.985 178.284 176.300 -0.000 0.000 1.143 39 R CA 1.066 57.166 56.100 0.000 0.000 0.968 39 R CB -0.818 29.482 30.300 -0.001 0.000 0.863 39 R HN 1.025 nan 8.270 nan 0.000 0.444 40 A N 0.805 123.625 122.820 -0.000 0.000 2.058 40 A HA -0.274 4.046 4.320 0.000 0.000 0.326 40 A C 0.984 178.566 177.584 -0.003 0.000 1.437 40 A CA 0.784 52.820 52.037 -0.002 0.000 1.586 40 A CB 0.073 19.074 19.000 0.000 0.000 0.774 40 A HN 0.277 nan 8.150 nan 0.000 0.291 41 R N 0.581 121.078 120.500 -0.006 0.000 2.062 41 R HA 0.130 4.470 4.340 0.000 0.000 0.229 41 R C 0.801 177.095 176.300 -0.010 0.000 1.128 41 R CA 1.160 57.255 56.100 -0.008 0.000 0.960 41 R CB -1.098 29.196 30.300 -0.011 0.000 0.855 41 R HN 1.662 nan 8.270 nan 0.000 0.432 42 L N -0.613 120.603 121.223 -0.012 0.000 0.699 42 L HA -0.215 4.125 4.340 0.000 0.000 0.365 42 L C -0.369 176.485 176.870 -0.026 0.000 1.004 42 L CA 1.240 56.072 54.840 -0.014 0.000 1.219 42 L CB -0.656 41.398 42.059 -0.007 0.000 0.401 42 L HN 0.379 nan 8.230 nan 0.000 0.241 43 T N 2.237 116.770 114.554 -0.035 0.000 4.898 43 T HA 0.180 4.530 4.350 0.000 0.000 0.313 43 T C 0.897 175.553 174.700 -0.073 0.000 0.900 43 T CA 0.438 62.503 62.100 -0.059 0.000 0.811 43 T CB -0.590 68.243 68.868 -0.057 0.000 0.848 43 T HN 1.467 nan 8.240 nan 0.000 0.377 44 V N 0.198 120.082 119.914 -0.049 0.000 3.140 44 V HA 0.119 4.239 4.120 0.000 0.000 0.269 44 V C 1.142 177.181 176.094 -0.093 0.000 1.149 44 V CA 1.486 63.764 62.300 -0.037 0.000 1.162 44 V CB -0.919 30.913 31.823 0.015 0.000 0.756 44 V HN 0.620 nan 8.190 nan 0.000 0.523 45 S N 0.117 115.721 115.700 -0.159 0.000 2.460 45 S HA 0.444 4.914 4.470 0.000 0.000 0.211 45 S C -0.027 174.345 174.600 -0.379 0.000 1.312 45 S CA -0.558 57.470 58.200 -0.285 0.000 1.256 45 S CB 0.323 63.445 63.200 -0.129 0.000 1.086 45 S HN 0.664 nan 8.310 nan 0.000 0.507 46 K N 0.000 120.093 120.400 -0.512 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.058 56.287 -0.382 0.000 0.838 46 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543