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 3kxy_1_W DATA FIRST_RESID 17 DATA SEQUENCE TEAVGHFEGR SVTRAAVRGE DRSXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGDGTPLEAR TVRRR 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.704 174.700 0.007 0.000 1.109 17 T CA 0.000 62.104 62.100 0.006 0.000 1.349 17 T CB 0.000 68.872 68.868 0.007 0.000 0.612 18 E N 1.675 121.880 120.200 0.008 0.000 2.259 18 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 18 E C 0.487 177.094 176.600 0.011 0.000 1.037 18 E CA -0.690 55.715 56.400 0.008 0.000 0.854 18 E CB 0.855 30.560 29.700 0.008 0.000 1.051 18 E HN 0.951 nan 8.360 nan 0.000 0.409 19 A N 3.848 126.675 122.820 0.011 0.000 2.477 19 A HA 0.296 4.615 4.320 -0.000 0.000 0.246 19 A C -0.509 177.087 177.584 0.020 0.000 1.078 19 A CA -0.329 51.717 52.037 0.015 0.000 0.770 19 A CB 0.595 19.603 19.000 0.014 0.000 1.011 19 A HN 0.433 nan 8.150 nan 0.000 0.494 20 V N 2.806 122.737 119.914 0.028 0.000 2.531 20 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 20 V C 0.816 176.944 176.094 0.057 0.000 1.034 20 V CA 0.060 62.383 62.300 0.039 0.000 0.865 20 V CB 1.581 33.429 31.823 0.041 0.000 0.995 20 V HN 1.223 nan 8.190 nan 0.000 0.424 21 G N 1.891 110.731 108.800 0.067 0.000 2.601 21 G HA2 0.634 4.594 3.960 -0.000 0.000 0.317 21 G HA3 0.634 4.594 3.960 -0.000 0.000 0.317 21 G C -1.502 173.493 174.900 0.158 0.000 1.246 21 G CA -0.522 44.638 45.100 0.099 0.000 1.012 21 G HN 0.794 nan 8.290 nan 0.000 0.494 22 H N -1.412 117.706 119.070 0.080 0.000 2.840 22 H HA 0.573 5.129 4.556 -0.000 0.000 0.340 22 H C -2.090 173.336 175.328 0.164 0.000 1.004 22 H CA -0.741 55.363 56.048 0.093 0.000 1.288 22 H CB 1.560 31.351 29.762 0.048 0.000 1.607 22 H HN 0.345 nan 8.280 nan 0.000 0.522 23 F N 4.979 124.728 119.950 -0.335 0.000 2.612 23 F HA 0.277 4.804 4.527 0.000 0.000 0.332 23 F C -0.567 175.082 175.800 -0.252 0.000 1.167 23 F CA -0.653 57.238 58.000 -0.182 0.000 0.970 23 F CB 1.061 40.003 39.000 -0.096 0.000 1.234 23 F HN 0.686 nan 8.300 nan 0.000 0.453 24 E N 4.110 123.905 120.200 -0.675 0.000 2.210 24 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 24 E C 0.953 177.384 176.600 -0.281 0.000 1.339 24 E CA 1.242 57.341 56.400 -0.501 0.000 0.699 24 E CB -1.548 27.744 29.700 -0.681 0.000 1.126 24 E HN 1.319 nan 8.360 nan 0.000 0.355 25 G N 0.274 108.925 108.800 -0.247 0.000 2.176 25 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 25 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 25 G C 0.125 174.894 174.900 -0.218 0.000 1.024 25 G CA 0.698 45.741 45.100 -0.095 0.000 0.755 25 G HN 0.353 nan 8.290 nan 0.000 0.507 26 R N -0.113 120.090 120.500 -0.495 0.000 2.621 26 R HA 0.565 4.905 4.340 -0.000 0.000 0.284 26 R C 0.293 176.457 176.300 -0.227 0.000 0.998 26 R CA -0.142 55.825 56.100 -0.222 0.000 0.895 26 R CB 1.715 31.975 30.300 -0.066 0.000 1.195 26 R HN 0.418 nan 8.270 nan 0.000 0.450 27 S N 0.753 116.426 115.700 -0.045 0.000 2.576 27 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 27 S C 0.121 174.730 174.600 0.016 0.000 1.339 27 S CA -0.605 57.611 58.200 0.027 0.000 1.039 27 S CB 1.252 64.485 63.200 0.055 0.000 0.902 27 S HN 0.270 nan 8.310 nan 0.000 0.516 28 V N 2.254 122.188 119.914 0.033 0.000 2.623 28 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 28 V C 0.016 176.120 176.094 0.016 0.000 1.054 28 V CA -0.616 61.694 62.300 0.017 0.000 0.882 28 V CB 1.683 33.514 31.823 0.015 0.000 1.002 28 V HN 1.195 nan 8.190 nan 0.000 0.424 29 T N 1.161 115.717 114.554 0.004 0.000 2.907 29 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 29 T C -0.448 174.247 174.700 -0.007 0.000 1.043 29 T CA -0.950 61.152 62.100 0.003 0.000 1.003 29 T CB 1.996 70.867 68.868 0.006 0.000 1.084 29 T HN 0.495 nan 8.240 nan 0.000 0.483 30 R N 1.196 121.692 120.500 -0.006 0.000 2.449 30 R HA 0.594 4.934 4.340 -0.000 0.000 0.296 30 R C -0.196 176.097 176.300 -0.011 0.000 1.047 30 R CA 0.244 56.338 56.100 -0.011 0.000 1.018 30 R CB -0.402 29.893 30.300 -0.008 0.000 0.962 30 R HN 0.963 nan 8.270 nan 0.000 0.428 31 A N 3.389 126.200 122.820 -0.015 0.000 2.337 31 A HA 0.778 5.098 4.320 -0.000 0.000 0.331 31 A C -0.693 176.883 177.584 -0.013 0.000 1.137 31 A CA -0.455 51.574 52.037 -0.013 0.000 0.807 31 A CB 1.427 20.418 19.000 -0.015 0.000 1.250 31 A HN 0.886 nan 8.150 nan 0.000 0.468 32 A N 0.709 123.524 122.820 -0.010 0.000 2.425 32 A HA 0.458 4.778 4.320 -0.000 0.000 0.249 32 A C 1.032 178.610 177.584 -0.011 0.000 1.084 32 A CA -0.141 51.890 52.037 -0.009 0.000 0.781 32 A CB 0.093 19.088 19.000 -0.007 0.000 1.019 32 A HN 1.219 nan 8.150 nan 0.000 0.490 33 V N 1.937 121.845 119.914 -0.011 0.000 2.809 33 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 33 V C 1.402 177.491 176.094 -0.009 0.000 1.080 33 V CA 1.593 63.886 62.300 -0.011 0.000 1.102 33 V CB -1.473 30.343 31.823 -0.011 0.000 0.705 33 V HN 1.221 nan 8.190 nan 0.000 0.475 34 R N 0.459 120.954 120.500 -0.008 0.000 3.387 34 R HA -0.236 4.104 4.340 -0.000 0.000 0.254 34 R C 0.921 177.217 176.300 -0.006 0.000 1.006 34 R CA 1.000 57.096 56.100 -0.006 0.000 0.677 34 R CB -2.823 27.474 30.300 -0.006 0.000 1.063 34 R HN 0.391 nan 8.270 nan 0.000 0.453 35 G N 0.905 109.701 108.800 -0.006 0.000 2.450 35 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 35 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 35 G C 1.265 176.161 174.900 -0.005 0.000 1.130 35 G CA 0.683 45.779 45.100 -0.006 0.000 0.760 35 G HN 0.722 nan 8.290 nan 0.000 0.557 36 E N 0.888 121.085 120.200 -0.005 0.000 2.400 36 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 36 E C 1.511 178.109 176.600 -0.004 0.000 1.012 36 E CA 1.015 57.413 56.400 -0.004 0.000 0.875 36 E CB -0.211 29.487 29.700 -0.003 0.000 0.859 36 E HN 0.315 nan 8.360 nan 0.000 0.498 37 D N 0.515 120.913 120.400 -0.004 0.000 2.091 37 D HA -0.037 4.602 4.640 -0.000 0.000 0.199 37 D C 0.225 176.522 176.300 -0.004 0.000 0.980 37 D CA 1.010 55.008 54.000 -0.004 0.000 0.831 37 D CB 0.437 41.234 40.800 -0.004 0.000 0.987 37 D HN -0.107 nan 8.370 nan 0.000 0.460 38 R N -0.589 119.908 120.500 -0.004 0.000 2.808 38 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 38 R C -0.886 175.411 176.300 -0.005 0.000 0.995 38 R CA -0.669 55.428 56.100 -0.004 0.000 0.917 38 R CB 1.481 31.778 30.300 -0.005 0.000 1.217 38 R HN 0.060 nan 8.270 nan 0.000 0.471 69 D N 1.202 121.602 120.400 -0.001 0.000 2.329 69 D HA 0.501 5.141 4.640 -0.000 0.000 0.232 69 D C 0.962 177.262 176.300 -0.001 0.000 1.088 69 D CA 0.142 54.141 54.000 -0.001 0.000 0.835 69 D CB 1.722 42.522 40.800 -0.001 0.000 1.078 69 D HN 0.586 nan 8.370 nan 0.000 0.495 70 G N 1.698 110.497 108.800 -0.001 0.000 2.340 70 G HA2 0.293 4.252 3.960 -0.000 0.000 0.245 70 G HA3 0.293 4.252 3.960 -0.000 0.000 0.245 70 G C 0.021 174.921 174.900 -0.001 0.000 1.294 70 G CA -0.142 44.957 45.100 -0.001 0.000 0.896 70 G HN 0.299 nan 8.290 nan 0.000 0.522 71 T N 5.068 119.622 114.554 -0.001 0.000 2.756 71 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 71 T C -1.894 172.806 174.700 -0.000 0.000 0.985 71 T CA -0.637 61.463 62.100 -0.000 0.000 0.955 71 T CB 1.534 70.402 68.868 -0.000 0.000 0.930 71 T HN 0.371 nan 8.240 nan 0.000 0.451 72 P HA 0.121 nan 4.420 nan 0.000 0.267 72 P C 0.536 177.835 177.300 -0.000 0.000 1.201 72 P CA -0.461 62.638 63.100 -0.000 0.000 0.775 72 P CB 0.580 32.280 31.700 -0.000 0.000 0.854 73 L N 1.546 122.768 121.223 -0.000 0.000 2.270 73 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 73 L C 1.840 178.710 176.870 -0.000 0.000 1.104 73 L CA 1.545 56.385 54.840 -0.000 0.000 0.804 73 L CB -1.014 41.045 42.059 -0.000 0.000 0.937 73 L HN 0.342 nan 8.230 nan 0.000 0.450 74 E N -0.388 119.812 120.200 -0.000 0.000 2.153 74 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 74 E C 2.245 178.845 176.600 -0.000 0.000 0.988 74 E CA 1.251 57.651 56.400 -0.000 0.000 0.811 74 E CB -0.361 29.339 29.700 -0.000 0.000 0.746 74 E HN 0.454 nan 8.360 nan 0.000 0.466 75 A N 0.988 123.808 122.820 -0.000 0.000 1.970 75 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 75 A C 0.980 178.564 177.584 -0.000 0.000 1.170 75 A CA 0.279 52.316 52.037 -0.000 0.000 0.645 75 A CB -0.120 18.879 19.000 -0.000 0.000 0.816 75 A HN 0.039 nan 8.150 nan 0.000 0.447 76 R N 0.876 121.376 120.500 -0.000 0.000 2.694 76 R HA 0.323 4.662 4.340 -0.000 0.000 0.268 76 R C 0.156 176.455 176.300 -0.000 0.000 1.061 76 R CA 0.548 56.648 56.100 -0.000 0.000 1.133 76 R CB 0.105 30.405 30.300 -0.000 0.000 1.020 76 R HN 0.432 nan 8.270 nan 0.000 0.475 77 T N -1.872 112.682 114.554 -0.000 0.000 2.909 77 T HA 0.433 4.783 4.350 -0.000 0.000 0.286 77 T C -0.105 174.595 174.700 -0.000 0.000 1.002 77 T CA -0.842 61.258 62.100 -0.000 0.000 1.074 77 T CB 1.604 70.472 68.868 -0.000 0.000 0.984 77 T HN 0.290 nan 8.240 nan 0.000 0.495 78 V N 2.438 122.352 119.914 -0.000 0.000 2.769 78 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 78 V C -1.053 175.041 176.094 -0.000 0.000 1.061 78 V CA -1.038 61.262 62.300 -0.000 0.000 0.931 78 V CB 1.852 33.675 31.823 -0.000 0.000 1.010 78 V HN 0.989 nan 8.190 nan 0.000 0.433 79 R N 4.818 125.318 120.500 -0.000 0.000 2.921 79 R HA 0.272 4.612 4.340 -0.000 0.000 0.269 79 R C -0.564 175.736 176.300 0.000 0.000 1.696 79 R CA -0.577 55.523 56.100 0.000 0.000 1.161 79 R CB 1.319 31.619 30.300 -0.000 0.000 1.337 79 R HN 0.828 nan 8.270 nan 0.000 0.496 80 R N 3.248 123.748 120.500 0.000 0.000 2.484 80 R HA 0.047 4.387 4.340 -0.000 0.000 0.293 80 R C 0.047 176.348 176.300 0.000 0.000 1.023 80 R CA 0.582 56.682 56.100 0.000 0.000 1.037 80 R CB 0.527 30.827 30.300 0.000 0.000 0.951 80 R HN 0.597 nan 8.270 nan 0.000 0.418 81 R N 0.000 120.500 120.500 0.000 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.100 56.100 0.000 0.000 0.000 81 R CB 0.000 30.300 30.300 0.000 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000