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 2c1t_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKRVADAQIQ RETYDSNXXX XXXXXXTKVA SSAVMNRRKI AMPKR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 1.270 121.669 120.400 -0.001 0.000 2.258 3 K HA 0.535 4.855 4.320 0.000 0.000 0.264 3 K C -0.373 176.226 176.600 -0.001 0.000 1.007 3 K CA 0.088 56.374 56.287 -0.001 0.000 0.941 3 K CB 0.422 32.920 32.500 -0.002 0.000 0.966 3 K HN 0.436 nan 8.250 nan 0.000 0.480 4 R N 0.888 121.387 120.500 -0.001 0.000 2.483 4 R HA 0.300 4.640 4.340 0.000 0.000 0.303 4 R C -0.481 175.817 176.300 -0.002 0.000 0.987 4 R CA -0.720 55.379 56.100 -0.001 0.000 0.881 4 R CB 1.653 31.953 30.300 0.001 0.000 1.177 4 R HN 0.242 nan 8.270 nan 0.000 0.451 5 V N 2.390 122.302 119.914 -0.003 0.000 3.096 5 V HA 0.161 4.281 4.120 0.000 0.000 0.306 5 V C 0.737 176.829 176.094 -0.004 0.000 1.088 5 V CA 0.047 62.344 62.300 -0.005 0.000 1.129 5 V CB 1.387 33.207 31.823 -0.005 0.000 1.014 5 V HN 0.908 nan 8.190 nan 0.000 0.486 6 A N 2.496 125.312 122.820 -0.007 0.000 2.386 6 A HA 0.177 4.497 4.320 0.000 0.000 0.248 6 A C 1.175 178.760 177.584 0.001 0.000 1.082 6 A CA -0.251 51.783 52.037 -0.004 0.000 0.789 6 A CB -0.040 18.953 19.000 -0.012 0.000 1.025 6 A HN 0.936 nan 8.150 nan 0.000 0.490 7 D N 0.334 120.738 120.400 0.007 0.000 2.170 7 D HA -0.039 4.601 4.640 0.000 0.000 0.193 7 D C 0.809 177.115 176.300 0.010 0.000 1.004 7 D CA 2.406 56.412 54.000 0.011 0.000 0.860 7 D CB -0.103 40.708 40.800 0.018 0.000 0.931 7 D HN 0.819 nan 8.370 nan 0.000 0.448 8 A N -0.681 122.145 122.820 0.010 0.000 2.610 8 A HA 0.378 4.698 4.320 0.000 0.000 0.291 8 A C -1.039 176.543 177.584 -0.003 0.000 1.086 8 A CA -0.677 51.365 52.037 0.008 0.000 0.677 8 A CB 1.393 20.405 19.000 0.020 0.000 1.278 8 A HN -0.037 nan 8.150 nan 0.000 0.414 9 Q N 1.575 121.370 119.800 -0.008 0.000 2.307 9 Q HA 0.487 4.827 4.340 0.000 0.000 0.259 9 Q C -0.146 175.835 176.000 -0.031 0.000 0.998 9 Q CA -0.406 55.381 55.803 -0.026 0.000 0.923 9 Q CB 0.041 28.766 28.738 -0.022 0.000 1.196 9 Q HN 0.715 nan 8.270 nan 0.000 0.416 10 I N 0.743 121.267 120.570 -0.076 0.000 2.823 10 I HA 0.281 4.451 4.170 0.000 0.000 0.290 10 I C -0.575 175.484 176.117 -0.096 0.000 1.091 10 I CA -0.449 60.789 61.300 -0.103 0.000 1.365 10 I CB 0.864 38.657 38.000 -0.346 0.000 1.427 10 I HN 0.622 nan 8.210 nan 0.000 0.583 11 Q N 2.602 122.379 119.800 -0.038 0.000 2.462 11 Q HA 0.331 4.671 4.340 0.000 0.000 0.285 11 Q C 0.111 176.131 176.000 0.033 0.000 1.035 11 Q CA -0.923 54.873 55.803 -0.011 0.000 0.799 11 Q CB 2.559 31.303 28.738 0.009 0.000 1.452 11 Q HN 0.667 nan 8.270 nan 0.000 0.404 12 R N 0.872 121.386 120.500 0.023 0.000 2.105 12 R HA -0.205 4.135 4.340 0.000 0.000 0.239 12 R C 0.764 177.103 176.300 0.064 0.000 1.135 12 R CA 2.106 58.233 56.100 0.045 0.000 0.967 12 R CB 0.298 30.612 30.300 0.024 0.000 0.861 12 R HN 0.626 nan 8.270 nan 0.000 0.442 13 E N -0.768 119.461 120.200 0.049 0.000 2.107 13 E HA -0.105 4.245 4.350 0.000 0.000 0.191 13 E C 1.908 178.539 176.600 0.052 0.000 0.982 13 E CA 1.967 58.392 56.400 0.042 0.000 0.809 13 E CB 0.039 29.756 29.700 0.028 0.000 0.756 13 E HN 0.581 nan 8.360 nan 0.000 0.459 14 T N -2.751 111.845 114.554 0.071 0.000 3.034 14 T HA 0.018 4.368 4.350 0.000 0.000 0.248 14 T C 0.609 175.376 174.700 0.112 0.000 1.040 14 T CA -0.353 61.791 62.100 0.072 0.000 1.107 14 T CB -0.481 68.426 68.868 0.064 0.000 0.932 14 T HN 0.014 nan 8.240 nan 0.000 0.474 15 Y N 3.385 123.685 120.300 -0.000 0.000 2.805 15 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 15 Y C 0.089 175.989 175.900 -0.000 0.000 1.241 15 Y CA -0.505 57.595 58.100 -0.000 0.000 1.546 15 Y CB 0.145 38.605 38.460 -0.000 0.000 1.248 15 Y HN 0.259 nan 8.280 nan 0.000 0.559 16 D N 2.894 123.062 120.400 -0.385 0.000 2.649 16 D HA 0.186 4.826 4.640 0.000 0.000 0.249 16 D C -0.168 175.762 176.300 -0.617 0.000 1.112 16 D CA -0.107 53.690 54.000 -0.337 0.000 0.850 16 D CB 1.809 42.499 40.800 -0.184 0.000 1.399 16 D HN 0.585 nan 8.370 nan 0.000 0.503 17 S N 1.510 116.954 115.700 -0.426 0.000 2.512 17 S HA 0.240 4.710 4.470 0.000 0.000 0.216 17 S C 0.796 175.298 174.600 -0.165 0.000 1.006 17 S CA 0.087 58.081 58.200 -0.344 0.000 0.915 17 S CB -0.219 62.873 63.200 -0.180 0.000 0.824 17 S HN 0.686 nan 8.310 nan 0.000 0.497 29 K N 1.126 121.527 120.400 0.001 0.000 2.159 29 K HA 0.729 5.049 4.320 0.000 0.000 0.266 29 K C 0.152 176.753 176.600 0.001 0.000 0.975 29 K CA -0.722 55.566 56.287 0.001 0.000 0.865 29 K CB 1.709 34.209 32.500 0.001 0.000 1.087 29 K HN 0.379 nan 8.250 nan 0.000 0.446 30 V N 1.914 121.828 119.914 0.001 0.000 3.751 30 V HA 0.194 4.314 4.120 0.000 0.000 0.279 30 V C 0.495 176.589 176.094 0.001 0.000 1.010 30 V CA -0.062 62.239 62.300 0.001 0.000 1.015 30 V CB 1.223 33.047 31.823 0.001 0.000 1.240 30 V HN 0.959 nan 8.190 nan 0.000 0.438 31 A N 0.120 122.940 122.820 0.001 0.000 2.252 31 A HA 0.535 4.855 4.320 0.000 0.000 0.305 31 A C 1.240 178.824 177.584 0.001 0.000 1.097 31 A CA 0.296 52.333 52.037 0.001 0.000 0.849 31 A CB 0.744 19.744 19.000 0.001 0.000 1.142 31 A HN 0.899 nan 8.150 nan 0.000 0.499 32 S N -0.187 115.513 115.700 0.001 0.000 2.345 32 S HA 0.071 4.541 4.470 0.000 0.000 0.219 32 S C 1.251 175.851 174.600 0.000 0.000 1.031 32 S CA 1.264 59.464 58.200 0.001 0.000 0.984 32 S CB -0.196 63.004 63.200 0.001 0.000 0.874 32 S HN 1.702 nan 8.310 nan 0.000 0.451 33 S N -0.505 115.195 115.700 0.000 0.000 1.256 33 S HA -0.191 4.279 4.470 0.000 0.000 0.252 33 S C 1.478 176.078 174.600 0.000 0.000 0.624 33 S CA 1.213 59.413 58.200 0.000 0.000 1.010 33 S CB -2.014 61.186 63.200 0.000 0.000 1.002 33 S HN 0.914 nan 8.310 nan 0.000 0.487 34 A N 1.210 124.030 122.820 0.000 0.000 1.849 34 A HA -0.025 4.295 4.320 0.000 0.000 0.217 34 A C 1.557 179.141 177.584 0.000 0.000 1.202 34 A CA 2.491 54.529 52.037 0.000 0.000 0.629 34 A CB -0.759 18.241 19.000 0.000 0.000 0.834 34 A HN 1.184 nan 8.150 nan 0.000 0.447 35 V N -0.492 119.423 119.914 0.000 0.000 3.337 35 V HA 0.132 4.252 4.120 0.000 0.000 0.343 35 V C 1.263 177.357 176.094 0.000 0.000 1.302 35 V CA 0.467 62.767 62.300 0.000 0.000 1.268 35 V CB -0.320 31.503 31.823 0.001 0.000 1.185 35 V HN 0.511 nan 8.190 nan 0.000 0.447 36 M N 0.874 120.474 119.600 0.000 0.000 2.329 36 M HA 0.174 4.654 4.480 0.000 0.000 0.281 36 M C 1.659 177.959 176.300 0.000 0.000 1.088 36 M CA 0.538 55.838 55.300 0.000 0.000 1.108 36 M CB 0.159 32.759 32.600 0.000 0.000 1.657 36 M HN 0.641 nan 8.290 nan 0.000 0.579 37 N N 1.160 119.861 118.700 0.000 0.000 2.395 37 N HA -0.112 4.628 4.740 0.000 0.000 0.175 37 N C 1.357 176.868 175.510 0.000 0.000 1.029 37 N CA 0.624 53.674 53.050 0.000 0.000 0.897 37 N CB -0.542 37.945 38.487 0.000 0.000 0.991 37 N HN 0.218 nan 8.380 nan 0.000 0.441 38 R N 0.414 120.914 120.500 0.000 0.000 2.423 38 R HA 0.288 4.628 4.340 0.000 0.000 0.248 38 R C -0.328 175.972 176.300 0.000 0.000 1.019 38 R CA -0.166 55.935 56.100 0.000 0.000 1.119 38 R CB -0.166 30.134 30.300 0.000 0.000 1.176 38 R HN 0.062 nan 8.270 nan 0.000 0.526 39 R N -0.101 120.399 120.500 0.000 0.000 2.740 39 R HA 0.266 4.606 4.340 0.000 0.000 0.273 39 R C -1.384 174.916 176.300 0.000 0.000 0.998 39 R CA -1.251 54.849 56.100 0.000 0.000 0.900 39 R CB 1.661 31.962 30.300 0.000 0.000 1.223 39 R HN -0.034 nan 8.270 nan 0.000 0.466 40 K N 3.355 123.755 120.400 0.000 0.000 2.257 40 K HA 0.302 4.622 4.320 0.000 0.000 0.270 40 K C -0.868 175.732 176.600 0.000 0.000 1.098 40 K CA -0.101 56.186 56.287 0.000 0.000 0.943 40 K CB 0.099 32.599 32.500 0.000 0.000 1.316 40 K HN 0.434 nan 8.250 nan 0.000 0.447 41 I N 4.338 124.908 120.570 0.000 0.000 2.281 41 I HA 0.249 4.419 4.170 0.000 0.000 0.293 41 I C 0.288 176.405 176.117 0.000 0.000 1.085 41 I CA -0.764 60.536 61.300 0.000 0.000 1.257 41 I CB 1.090 39.091 38.000 0.000 0.000 1.430 41 I HN 0.628 nan 8.210 nan 0.000 0.489 42 A N 8.414 131.234 122.820 0.000 0.000 2.492 42 A HA 0.425 4.745 4.320 0.000 0.000 0.254 42 A C 0.224 177.809 177.584 0.000 0.000 1.091 42 A CA -0.083 51.955 52.037 0.000 0.000 0.768 42 A CB 0.166 19.166 19.000 0.000 0.000 1.028 42 A HN 0.621 nan 8.150 nan 0.000 0.498 43 M N 3.616 123.216 119.600 0.000 0.000 2.264 43 M HA 0.236 4.716 4.480 0.000 0.000 0.352 43 M C -0.936 175.364 176.300 0.000 0.000 1.173 43 M CA -1.749 53.552 55.300 0.000 0.000 1.075 43 M CB 0.568 33.168 32.600 0.000 0.000 1.621 43 M HN 0.597 nan 8.290 nan 0.000 0.457 44 P HA -0.159 nan 4.420 nan 0.000 0.205 44 P C 0.780 178.080 177.300 0.000 0.000 1.164 44 P CA 1.778 64.879 63.100 0.000 0.000 0.938 44 P CB 0.203 31.904 31.700 0.000 0.000 0.777 45 K N -3.283 117.117 120.400 0.000 0.000 2.344 45 K HA -0.073 4.247 4.320 0.000 0.000 0.440 45 K C -0.226 176.374 176.600 0.000 0.000 0.349 45 K CA 1.202 57.489 56.287 0.000 0.000 1.961 45 K CB -1.122 31.378 32.500 0.000 0.000 0.504 45 K HN 0.515 nan 8.250 nan 0.000 0.335 46 R N 0.000 120.500 120.500 0.000 0.000 2.786 46 R HA 0.000 4.340 4.340 0.000 0.000 0.208 46 R CA 0.000 56.100 56.100 0.000 0.000 0.921 46 R CB 0.000 30.300 30.300 0.000 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535