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 2b9n_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTYQPNNR KRAKTHGFRA RMKTKSGRNI LARRRAKGRH QLTVSD 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 2.003 122.426 120.400 0.038 0.000 5.934 2 K HA -0.226 4.094 4.320 -0.000 0.000 0.500 2 K C -0.019 176.621 176.600 0.067 0.000 1.231 2 K CA 0.675 56.990 56.287 0.047 0.000 1.388 2 K CB -0.473 32.045 32.500 0.031 0.000 1.841 2 K HN 0.505 nan 8.250 nan 0.000 0.357 3 R N 0.772 121.342 120.500 0.116 0.000 2.056 3 R HA 0.039 4.378 4.340 -0.000 0.000 0.220 3 R C 1.451 177.816 176.300 0.109 0.000 1.187 3 R CA 2.023 58.236 56.100 0.188 0.000 0.932 3 R CB -0.000 30.548 30.300 0.414 0.000 0.821 3 R HN 0.847 nan 8.270 nan 0.000 0.449 4 T N -5.265 109.340 114.554 0.085 0.000 5.278 4 T HA 0.037 4.387 4.350 -0.000 0.000 0.318 4 T C 0.409 174.961 174.700 -0.246 0.000 0.990 4 T CA -0.351 61.668 62.100 -0.135 0.000 0.426 4 T CB -1.156 67.557 68.868 -0.259 0.000 0.596 4 T HN 0.112 nan 8.240 nan 0.000 0.351 5 Y N 1.822 122.124 120.300 0.002 0.000 2.396 5 Y HA 0.371 4.921 4.550 -0.000 0.000 0.292 5 Y C 1.036 176.938 175.900 0.003 0.000 1.128 5 Y CA -0.390 57.711 58.100 0.002 0.000 1.194 5 Y CB -0.298 38.162 38.460 -0.000 0.000 1.124 5 Y HN 0.198 nan 8.280 nan 0.000 0.543 6 Q N 3.567 123.462 119.800 0.159 0.000 3.836 6 Q HA -0.117 4.223 4.340 -0.000 0.000 0.390 6 Q C -2.508 173.532 176.000 0.066 0.000 1.040 6 Q CA 0.015 55.871 55.803 0.089 0.000 1.322 6 Q CB -0.973 27.800 28.738 0.058 0.000 1.002 6 Q HN 0.242 nan 8.270 nan 0.000 0.457 7 P HA 0.099 nan 4.420 nan 0.000 0.276 7 P C -0.778 176.543 177.300 0.035 0.000 1.244 7 P CA -0.486 62.644 63.100 0.049 0.000 0.801 7 P CB 1.004 32.734 31.700 0.051 0.000 1.006 8 N N 1.860 120.578 118.700 0.030 0.000 2.727 8 N HA 0.081 4.821 4.740 -0.000 0.000 0.252 8 N C 0.313 175.838 175.510 0.025 0.000 1.283 8 N CA -0.534 52.531 53.050 0.025 0.000 0.782 8 N CB 0.443 38.942 38.487 0.020 0.000 1.199 8 N HN 0.263 nan 8.380 nan 0.000 0.520 9 N N 2.387 121.102 118.700 0.025 0.000 1.408 9 N HA -0.332 4.408 4.740 -0.000 0.000 0.122 9 N C 1.547 177.072 175.510 0.025 0.000 0.474 9 N CA 1.519 54.584 53.050 0.025 0.000 0.807 9 N CB -0.429 38.071 38.487 0.023 0.000 0.807 9 N HN 0.513 nan 8.380 nan 0.000 1.338 10 R N 0.818 121.331 120.500 0.022 0.000 2.313 10 R HA -0.285 4.055 4.340 -0.000 0.000 0.210 10 R C 1.598 177.910 176.300 0.020 0.000 1.096 10 R CA 2.471 58.583 56.100 0.019 0.000 0.681 10 R CB -0.782 29.527 30.300 0.015 0.000 0.918 10 R HN 0.362 nan 8.270 nan 0.000 0.333 11 K N -0.233 120.177 120.400 0.018 0.000 2.910 11 K HA -0.201 4.119 4.320 -0.000 0.000 0.339 11 K C 1.349 177.966 176.600 0.029 0.000 1.031 11 K CA 1.427 57.725 56.287 0.018 0.000 1.014 11 K CB -0.284 32.225 32.500 0.016 0.000 0.869 11 K HN 0.244 nan 8.250 nan 0.000 0.531 12 R N -0.881 119.643 120.500 0.040 0.000 2.501 12 R HA -0.409 3.931 4.340 -0.000 0.000 0.153 12 R C 1.629 177.974 176.300 0.075 0.000 0.713 12 R CA 3.092 59.233 56.100 0.069 0.000 0.216 12 R CB -1.744 28.586 30.300 0.050 0.000 0.600 12 R HN 0.579 nan 8.270 nan 0.000 0.230 13 A N 0.516 123.366 122.820 0.049 0.000 2.481 13 A HA -0.280 4.040 4.320 -0.000 0.000 0.204 13 A C 1.413 179.025 177.584 0.048 0.000 1.187 13 A CA 2.331 54.396 52.037 0.047 0.000 0.928 13 A CB -1.026 17.998 19.000 0.040 0.000 0.788 13 A HN 0.656 nan 8.150 nan 0.000 0.548 14 K N -1.506 118.913 120.400 0.032 0.000 2.606 14 K HA -0.341 3.979 4.320 -0.000 0.000 0.209 14 K C 1.794 178.391 176.600 -0.005 0.000 0.667 14 K CA 2.789 59.086 56.287 0.015 0.000 0.844 14 K CB -1.691 30.812 32.500 0.006 0.000 0.260 14 K HN 0.990 nan 8.250 nan 0.000 1.063 15 T N -0.614 113.917 114.554 -0.040 0.000 2.005 15 T HA -0.364 3.986 4.350 -0.000 0.000 0.144 15 T C 0.749 175.334 174.700 -0.192 0.000 1.765 15 T CA 2.365 64.391 62.100 -0.123 0.000 0.863 15 T CB -1.397 67.419 68.868 -0.085 0.000 0.768 15 T HN 0.579 nan 8.240 nan 0.000 0.434 16 H N 2.026 121.083 119.070 -0.022 0.000 2.467 16 H HA 0.635 5.191 4.556 -0.000 0.000 0.326 16 H C 0.615 175.918 175.328 -0.041 0.000 1.094 16 H CA 0.194 56.220 56.048 -0.038 0.000 1.253 16 H CB 1.626 31.356 29.762 -0.053 0.000 1.439 16 H HN 0.991 nan 8.280 nan 0.000 0.479 17 G N 2.347 111.195 108.800 0.080 0.000 2.139 17 G HA2 0.114 4.074 3.960 -0.000 0.000 0.315 17 G HA3 0.114 4.074 3.960 -0.000 0.000 0.315 17 G C -0.252 174.704 174.900 0.093 0.000 1.599 17 G CA -0.802 44.323 45.100 0.041 0.000 0.960 17 G HN 0.598 nan 8.290 nan 0.000 0.615 18 F N 0.943 120.918 119.950 0.042 0.000 2.629 18 F HA -0.455 4.072 4.527 -0.000 0.000 0.266 18 F C 2.934 178.750 175.800 0.026 0.000 1.253 18 F CA 2.547 60.565 58.000 0.030 0.000 1.589 18 F CB -0.647 38.366 39.000 0.022 0.000 0.739 18 F HN 0.660 nan 8.300 nan 0.000 0.506 19 R N -0.020 120.645 120.500 0.275 0.000 2.637 19 R HA -0.257 4.083 4.340 -0.000 0.000 0.180 19 R C 1.718 178.075 176.300 0.096 0.000 0.530 19 R CA 1.153 57.335 56.100 0.137 0.000 1.122 19 R CB -1.467 28.893 30.300 0.100 0.000 0.502 19 R HN 0.575 nan 8.270 nan 0.000 0.548 20 A N 0.362 123.218 122.820 0.059 0.000 2.545 20 A HA -0.443 3.877 4.320 -0.000 0.000 0.266 20 A C 1.808 179.414 177.584 0.035 0.000 2.597 20 A CA 3.127 55.181 52.037 0.027 0.000 1.029 20 A CB -1.584 17.416 19.000 0.000 0.000 0.447 20 A HN 0.680 nan 8.150 nan 0.000 0.406 21 R N -2.458 118.066 120.500 0.041 0.000 2.312 21 R HA -0.343 3.997 4.340 -0.000 0.000 0.233 21 R C 2.340 178.666 176.300 0.045 0.000 1.097 21 R CA 2.551 58.679 56.100 0.046 0.000 0.864 21 R CB -0.808 29.526 30.300 0.056 0.000 0.987 21 R HN 0.731 nan 8.270 nan 0.000 0.405 22 M N 0.415 120.054 119.600 0.064 0.000 3.554 22 M HA -0.280 4.200 4.480 -0.000 0.000 0.291 22 M C 2.101 178.423 176.300 0.036 0.000 1.046 22 M CA 1.879 57.213 55.300 0.056 0.000 1.059 22 M CB -1.141 31.502 32.600 0.071 0.000 1.183 22 M HN 0.197 nan 8.290 nan 0.000 0.607 23 K N -0.718 119.702 120.400 0.033 0.000 2.285 23 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 23 K C 1.094 177.702 176.600 0.014 0.000 1.015 23 K CA 2.039 58.338 56.287 0.020 0.000 0.930 23 K CB -0.809 31.700 32.500 0.015 0.000 0.887 23 K HN 0.598 nan 8.250 nan 0.000 0.486 24 T N 0.192 114.754 114.554 0.014 0.000 2.860 24 T HA 0.040 4.390 4.350 -0.000 0.000 0.299 24 T C 0.993 175.700 174.700 0.011 0.000 1.045 24 T CA -0.525 61.580 62.100 0.008 0.000 1.071 24 T CB 0.912 69.784 68.868 0.006 0.000 0.985 24 T HN 0.071 nan 8.240 nan 0.000 0.537 25 K N 2.064 122.468 120.400 0.007 0.000 1.993 25 K HA -0.032 4.288 4.320 -0.000 0.000 0.220 25 K C 2.531 179.136 176.600 0.008 0.000 1.028 25 K CA 1.347 57.639 56.287 0.007 0.000 0.994 25 K CB -1.217 31.285 32.500 0.004 0.000 0.788 25 K HN 0.865 nan 8.250 nan 0.000 0.445 26 S N 1.050 116.753 115.700 0.005 0.000 2.265 26 S HA -0.330 4.140 4.470 -0.000 0.000 0.368 26 S C 2.116 176.722 174.600 0.010 0.000 1.046 26 S CA 2.009 60.213 58.200 0.006 0.000 2.010 26 S CB -2.070 61.133 63.200 0.004 0.000 1.582 26 S HN 0.565 nan 8.310 nan 0.000 0.486 27 G N 2.820 111.627 108.800 0.013 0.000 2.870 27 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.237 27 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.237 27 G C 1.314 176.226 174.900 0.021 0.000 1.209 27 G CA 1.986 47.098 45.100 0.021 0.000 0.769 27 G HN 0.743 nan 8.290 nan 0.000 0.704 28 R N 0.011 120.526 120.500 0.024 0.000 2.293 28 R HA -0.243 4.097 4.340 -0.000 0.000 0.228 28 R C 1.995 178.306 176.300 0.018 0.000 1.105 28 R CA 1.649 57.765 56.100 0.026 0.000 0.860 28 R CB -1.342 28.971 30.300 0.023 0.000 0.923 28 R HN 0.507 nan 8.270 nan 0.000 0.414 29 N N 0.079 118.786 118.700 0.013 0.000 1.896 29 N HA -0.274 4.466 4.740 -0.000 0.000 0.176 29 N C 1.695 177.208 175.510 0.005 0.000 0.642 29 N CA 1.426 54.481 53.050 0.008 0.000 0.735 29 N CB -0.426 38.064 38.487 0.005 0.000 1.339 29 N HN 0.175 nan 8.380 nan 0.000 0.434 30 I N 0.716 121.285 120.570 -0.001 0.000 3.128 30 I HA -0.431 3.739 4.170 -0.000 0.000 0.208 30 I C 2.273 178.383 176.117 -0.011 0.000 0.807 30 I CA 1.676 62.970 61.300 -0.010 0.000 1.159 30 I CB -1.465 36.527 38.000 -0.015 0.000 0.912 30 I HN 0.420 nan 8.210 nan 0.000 0.348 31 L N 0.134 121.355 121.223 -0.003 0.000 2.021 31 L HA -0.339 4.001 4.340 -0.000 0.000 0.241 31 L C 2.672 179.546 176.870 0.006 0.000 1.101 31 L CA 2.534 57.375 54.840 0.001 0.000 0.830 31 L CB -1.551 40.521 42.059 0.022 0.000 0.924 31 L HN 0.436 nan 8.230 nan 0.000 0.444 32 A N -0.584 122.247 122.820 0.018 0.000 2.104 32 A HA -0.231 4.088 4.320 -0.000 0.000 0.223 32 A C 2.176 179.766 177.584 0.010 0.000 1.164 32 A CA 1.747 53.795 52.037 0.020 0.000 0.659 32 A CB -0.628 18.385 19.000 0.021 0.000 0.808 32 A HN 0.451 nan 8.150 nan 0.000 0.465 33 R N -1.011 119.489 120.500 0.000 0.000 2.343 33 R HA -0.172 4.168 4.340 -0.000 0.000 0.182 33 R C 2.283 178.572 176.300 -0.018 0.000 0.893 33 R CA 1.407 57.502 56.100 -0.009 0.000 1.022 33 R CB -0.561 29.727 30.300 -0.018 0.000 0.658 33 R HN 0.650 nan 8.270 nan 0.000 0.521 34 R N 1.124 121.596 120.500 -0.046 0.000 2.316 34 R HA -0.362 3.978 4.340 -0.000 0.000 0.218 34 R C 1.688 177.969 176.300 -0.033 0.000 1.089 34 R CA 2.670 58.719 56.100 -0.085 0.000 0.737 34 R CB -0.766 29.472 30.300 -0.103 0.000 0.950 34 R HN 0.327 nan 8.270 nan 0.000 0.354 35 R N 0.218 120.718 120.500 0.001 0.000 2.785 35 R HA -0.311 4.029 4.340 -0.000 0.000 0.172 35 R C 2.066 178.397 176.300 0.050 0.000 0.624 35 R CA 1.708 57.831 56.100 0.037 0.000 0.819 35 R CB -1.365 28.957 30.300 0.037 0.000 0.567 35 R HN 0.608 nan 8.270 nan 0.000 0.475 36 A N 0.664 123.508 122.820 0.041 0.000 2.766 36 A HA -0.328 3.992 4.320 -0.000 0.000 0.199 36 A C 1.648 179.261 177.584 0.047 0.000 1.073 36 A CA 2.429 54.491 52.037 0.042 0.000 1.016 36 A CB -1.015 18.002 19.000 0.028 0.000 0.765 36 A HN 0.629 nan 8.150 nan 0.000 0.562 37 K N -2.497 117.921 120.400 0.029 0.000 2.946 37 K HA -0.373 3.947 4.320 -0.000 0.000 0.223 37 K C 1.607 178.241 176.600 0.056 0.000 0.755 37 K CA 2.474 58.775 56.287 0.024 0.000 1.073 37 K CB -1.273 31.225 32.500 -0.004 0.000 1.272 37 K HN 0.773 nan 8.250 nan 0.000 0.624 38 G N -1.425 107.421 108.800 0.076 0.000 2.828 38 G HA2 0.211 4.171 3.960 -0.000 0.000 0.201 38 G HA3 0.211 4.171 3.960 -0.000 0.000 0.201 38 G C 0.461 175.634 174.900 0.456 0.000 1.102 38 G CA 0.726 45.969 45.100 0.239 0.000 0.815 38 G HN 0.381 nan 8.290 nan 0.000 0.590 39 R N -2.078 118.661 120.500 0.399 0.000 4.038 39 R HA -0.150 4.190 4.340 -0.000 0.000 0.096 39 R C 0.683 177.216 176.300 0.388 0.000 0.373 39 R CA 0.277 56.552 56.100 0.292 0.000 0.664 39 R CB -1.295 29.032 30.300 0.044 0.000 0.948 39 R HN 0.471 nan 8.270 nan 0.000 0.578 40 H N -1.059 118.015 119.070 0.007 0.000 1.452 40 H HA -0.227 4.329 4.556 -0.000 0.000 0.090 40 H C 0.839 176.172 175.328 0.010 0.000 1.710 40 H CA 1.807 57.857 56.048 0.003 0.000 1.901 40 H CB -1.179 28.579 29.762 -0.006 0.000 2.257 40 H HN 0.683 nan 8.280 nan 0.000 0.961 41 Q N -0.690 119.213 119.800 0.171 0.000 1.843 41 Q HA 0.815 5.155 4.340 -0.000 0.000 0.158 41 Q C -0.505 175.516 176.000 0.035 0.000 0.469 41 Q CA -0.034 55.821 55.803 0.087 0.000 0.656 41 Q CB 1.715 30.487 28.738 0.056 0.000 1.214 41 Q HN 0.385 nan 8.270 nan 0.000 0.292 42 L N -0.642 120.561 121.223 -0.034 0.000 3.135 42 L HA 0.013 4.353 4.340 -0.000 0.000 0.242 42 L C 0.296 177.050 176.870 -0.194 0.000 0.967 42 L CA -0.122 54.645 54.840 -0.123 0.000 1.072 42 L CB 0.736 42.699 42.059 -0.161 0.000 1.522 42 L HN 0.656 nan 8.230 nan 0.000 0.403 43 T N -1.072 113.343 114.554 -0.232 0.000 6.325 43 T HA -0.117 4.232 4.350 -0.000 0.000 0.393 43 T C 1.564 176.082 174.700 -0.302 0.000 0.842 43 T CA 1.677 63.628 62.100 -0.248 0.000 0.881 43 T CB -0.425 68.295 68.868 -0.246 0.000 0.825 43 T HN 0.541 nan 8.240 nan 0.000 0.268 44 V N 2.141 121.865 119.914 -0.317 0.000 2.406 44 V HA -0.364 3.755 4.120 -0.000 0.000 0.243 44 V C 2.861 178.802 176.094 -0.256 0.000 1.103 44 V CA 3.635 65.754 62.300 -0.302 0.000 1.094 44 V CB -2.341 29.211 31.823 -0.452 0.000 0.922 44 V HN 1.102 nan 8.190 nan 0.000 0.467 45 S N 0.962 116.407 115.700 -0.425 0.000 2.523 45 S HA -0.166 4.304 4.470 -0.000 0.000 0.264 45 S C 0.317 174.882 174.600 -0.059 0.000 0.978 45 S CA 1.583 59.709 58.200 -0.124 0.000 0.963 45 S CB -1.109 62.031 63.200 -0.100 0.000 0.737 45 S HN 0.993 nan 8.310 nan 0.000 0.528 46 D N 0.000 120.346 120.400 -0.090 0.000 6.856 46 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 46 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 46 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 46 D HN 0.000 nan 8.370 nan 0.000 0.683