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_X DATA FIRST_RESID 17 DATA SEQUENCE TEAVGHFEGR SVTRAAVRGE DRSXXXXXXX XXXXXXXXXX XXXXXXXXXA DATA SEQUENCE DGDGTPLEAR 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 0.006 0.000 1.109 17 T CA 0.000 62.103 62.100 0.005 0.000 1.349 17 T CB 0.000 68.871 68.868 0.005 0.000 0.612 18 E N 2.314 122.519 120.200 0.007 0.000 2.204 18 E HA 0.726 5.077 4.350 0.001 0.000 0.276 18 E C -0.268 176.339 176.600 0.011 0.000 0.974 18 E CA -0.825 55.580 56.400 0.008 0.000 0.815 18 E CB 1.490 31.195 29.700 0.009 0.000 1.119 18 E HN 0.815 nan 8.360 nan 0.000 0.393 19 A N 3.273 126.100 122.820 0.012 0.000 2.328 19 A HA 0.413 4.734 4.320 0.001 0.000 0.284 19 A C -0.743 176.854 177.584 0.021 0.000 1.160 19 A CA -0.526 51.520 52.037 0.016 0.000 0.818 19 A CB 0.767 19.776 19.000 0.014 0.000 1.087 19 A HN 0.380 nan 8.150 nan 0.000 0.504 20 V N 3.303 123.234 119.914 0.029 0.000 2.350 20 V HA 0.572 4.693 4.120 0.001 0.000 0.285 20 V C 0.950 177.081 176.094 0.061 0.000 1.014 20 V CA -0.058 62.267 62.300 0.042 0.000 0.831 20 V CB 1.092 32.941 31.823 0.043 0.000 1.000 20 V HN 1.142 nan 8.190 nan 0.000 0.433 21 G N 2.304 111.145 108.800 0.068 0.000 2.535 21 G HA2 0.536 4.497 3.960 0.001 0.000 0.303 21 G HA3 0.536 4.497 3.960 0.001 0.000 0.303 21 G C -1.157 173.842 174.900 0.165 0.000 1.237 21 G CA -0.342 44.818 45.100 0.099 0.000 0.986 21 G HN 0.810 nan 8.290 nan 0.000 0.494 22 H N -1.570 117.549 119.070 0.081 0.000 2.877 22 H HA 0.550 5.107 4.556 0.001 0.000 0.347 22 H C -2.107 173.329 175.328 0.180 0.000 1.042 22 H CA -0.800 55.306 56.048 0.098 0.000 1.276 22 H CB 1.541 31.336 29.762 0.055 0.000 1.681 22 H HN 0.351 nan 8.280 nan 0.000 0.521 23 F N 5.084 124.794 119.950 -0.399 0.000 2.671 23 F HA 0.290 4.817 4.527 0.001 0.000 0.332 23 F C -0.716 174.897 175.800 -0.311 0.000 1.189 23 F CA -0.643 57.213 58.000 -0.241 0.000 0.988 23 F CB 1.017 39.947 39.000 -0.115 0.000 1.258 23 F HN 0.714 nan 8.300 nan 0.000 0.471 24 E N 4.170 123.925 120.200 -0.743 0.000 2.230 24 E HA -0.214 4.137 4.350 0.001 0.000 0.206 24 E C 1.055 177.434 176.600 -0.368 0.000 1.309 24 E CA 1.207 57.253 56.400 -0.589 0.000 0.697 24 E CB -1.521 27.692 29.700 -0.811 0.000 1.146 24 E HN 1.378 nan 8.360 nan 0.000 0.363 25 G N 0.100 108.702 108.800 -0.330 0.000 2.168 25 G HA2 -0.384 3.576 3.960 0.001 0.000 0.263 25 G HA3 -0.384 3.576 3.960 0.001 0.000 0.263 25 G C 0.296 175.099 174.900 -0.163 0.000 0.977 25 G CA 0.868 45.907 45.100 -0.102 0.000 0.659 25 G HN 0.362 nan 8.290 nan 0.000 0.533 26 R N 0.256 120.525 120.500 -0.384 0.000 2.670 26 R HA 0.586 4.927 4.340 0.001 0.000 0.289 26 R C 0.356 176.564 176.300 -0.154 0.000 0.965 26 R CA 0.014 56.014 56.100 -0.166 0.000 0.899 26 R CB 1.620 31.881 30.300 -0.066 0.000 1.173 26 R HN 0.376 nan 8.270 nan 0.000 0.456 27 S N 0.798 116.502 115.700 0.007 0.000 2.565 27 S HA 0.472 4.943 4.470 0.001 0.000 0.274 27 S C 0.032 174.658 174.600 0.043 0.000 1.309 27 S CA -0.702 57.538 58.200 0.067 0.000 1.043 27 S CB 1.336 64.586 63.200 0.083 0.000 0.939 27 S HN 0.246 nan 8.310 nan 0.000 0.504 28 V N 2.371 122.318 119.914 0.054 0.000 2.588 28 V HA 0.769 4.889 4.120 0.001 0.000 0.304 28 V C 0.046 176.156 176.094 0.027 0.000 1.042 28 V CA -0.600 61.720 62.300 0.034 0.000 0.877 28 V CB 1.677 33.517 31.823 0.029 0.000 0.996 28 V HN 1.179 nan 8.190 nan 0.000 0.425 29 T N 1.209 115.771 114.554 0.013 0.000 2.912 29 T HA 0.581 4.932 4.350 0.001 0.000 0.299 29 T C -0.482 174.218 174.700 -0.001 0.000 1.052 29 T CA -0.861 61.245 62.100 0.009 0.000 0.996 29 T CB 1.863 70.738 68.868 0.012 0.000 1.070 29 T HN 0.568 nan 8.240 nan 0.000 0.465 30 R N 1.102 121.600 120.500 -0.004 0.000 2.570 30 R HA 0.546 4.886 4.340 0.001 0.000 0.277 30 R C -0.197 176.099 176.300 -0.007 0.000 1.039 30 R CA -0.024 56.070 56.100 -0.009 0.000 1.065 30 R CB 0.314 30.608 30.300 -0.009 0.000 0.964 30 R HN 0.919 nan 8.270 nan 0.000 0.428 31 A N 2.503 125.317 122.820 -0.010 0.000 2.374 31 A HA 0.652 4.973 4.320 0.001 0.000 0.317 31 A C -0.895 176.684 177.584 -0.008 0.000 1.094 31 A CA -0.673 51.359 52.037 -0.007 0.000 0.765 31 A CB 1.724 20.719 19.000 -0.007 0.000 1.268 31 A HN 0.801 nan 8.150 nan 0.000 0.438 32 A N 0.988 123.804 122.820 -0.006 0.000 2.454 32 A HA 0.493 4.814 4.320 0.001 0.000 0.260 32 A C 0.105 177.685 177.584 -0.007 0.000 1.106 32 A CA -0.214 51.820 52.037 -0.006 0.000 0.780 32 A CB -0.238 18.759 19.000 -0.004 0.000 1.044 32 A HN 1.230 nan 8.150 nan 0.000 0.498 33 V N 6.225 126.135 119.914 -0.008 0.000 2.377 33 V HA 0.034 4.154 4.120 0.001 0.000 0.254 33 V C 0.801 176.892 176.094 -0.006 0.000 1.060 33 V CA -0.235 62.061 62.300 -0.008 0.000 1.068 33 V CB -0.998 30.820 31.823 -0.009 0.000 1.113 33 V HN 0.828 nan 8.190 nan 0.000 0.484 34 R N 2.901 123.398 120.500 -0.005 0.000 2.827 34 R HA 0.451 4.792 4.340 0.001 0.000 0.269 34 R C 0.533 176.831 176.300 -0.004 0.000 1.048 34 R CA 0.241 56.338 56.100 -0.004 0.000 1.173 34 R CB 0.557 30.855 30.300 -0.003 0.000 1.070 34 R HN 0.773 nan 8.270 nan 0.000 0.498 35 G N -0.086 108.712 108.800 -0.003 0.000 2.620 35 G HA2 0.455 4.416 3.960 0.001 0.000 0.301 35 G HA3 0.455 4.416 3.960 0.001 0.000 0.301 35 G C -0.524 174.375 174.900 -0.003 0.000 1.347 35 G CA -0.387 44.711 45.100 -0.003 0.000 0.971 35 G HN 0.425 nan 8.290 nan 0.000 0.488 36 E N -0.018 120.181 120.200 -0.003 0.000 2.568 36 E HA 0.164 4.514 4.350 0.001 0.000 0.220 36 E C 0.067 176.666 176.600 -0.003 0.000 0.869 36 E CA -0.089 56.309 56.400 -0.003 0.000 1.268 36 E CB 0.762 30.460 29.700 -0.003 0.000 1.252 36 E HN 0.448 nan 8.360 nan 0.000 0.606 37 D N 1.344 121.743 120.400 -0.002 0.000 2.911 37 D HA -0.212 4.429 4.640 0.001 0.000 0.227 37 D C 0.145 176.443 176.300 -0.002 0.000 1.164 37 D CA 1.080 55.079 54.000 -0.002 0.000 0.782 37 D CB -1.204 39.594 40.800 -0.002 0.000 1.094 37 D HN 0.420 nan 8.370 nan 0.000 0.425 38 R N -0.049 120.450 120.500 -0.002 0.000 2.828 38 R HA 0.493 4.833 4.340 0.001 0.000 0.270 38 R C 1.097 177.396 176.300 -0.002 0.000 1.244 38 R CA -0.283 55.815 56.100 -0.002 0.000 1.143 38 R CB 0.115 30.414 30.300 -0.002 0.000 1.128 38 R HN 0.095 nan 8.270 nan 0.000 0.587 67 D N 0.765 121.164 120.400 -0.001 0.000 2.218 67 D HA 0.182 4.823 4.640 0.001 0.000 0.204 67 D C 1.624 177.923 176.300 -0.001 0.000 0.976 67 D CA 2.299 56.299 54.000 -0.001 0.000 0.853 67 D CB -0.254 40.546 40.800 -0.001 0.000 0.939 67 D HN 1.350 nan 8.370 nan 0.000 0.481 68 G N 0.981 109.781 108.800 -0.001 0.000 2.184 68 G HA2 -0.253 3.708 3.960 0.001 0.000 0.264 68 G HA3 -0.253 3.708 3.960 0.001 0.000 0.264 68 G C -0.123 174.777 174.900 -0.001 0.000 0.975 68 G CA 0.275 45.375 45.100 -0.001 0.000 0.642 68 G HN 0.238 nan 8.290 nan 0.000 0.536 69 D N 1.615 122.014 120.400 -0.001 0.000 3.057 69 D HA 0.454 5.095 4.640 0.001 0.000 0.246 69 D C 1.410 177.710 176.300 -0.001 0.000 1.238 69 D CA 0.639 54.639 54.000 -0.001 0.000 0.949 69 D CB -0.106 40.693 40.800 -0.001 0.000 1.086 69 D HN 0.575 nan 8.370 nan 0.000 0.487 70 G N 0.334 109.134 108.800 -0.001 0.000 2.716 70 G HA2 0.217 4.177 3.960 0.001 0.000 0.251 70 G HA3 0.217 4.177 3.960 0.001 0.000 0.251 70 G C 0.500 175.400 174.900 -0.000 0.000 1.224 70 G CA -0.513 44.586 45.100 -0.000 0.000 0.891 70 G HN 0.254 nan 8.290 nan 0.000 0.561 71 T N 0.126 114.679 114.554 -0.000 0.000 2.867 71 T HA 0.371 4.721 4.350 0.001 0.000 0.297 71 T C -1.970 172.730 174.700 -0.000 0.000 0.989 71 T CA -1.041 61.059 62.100 -0.000 0.000 1.159 71 T CB 0.732 69.599 68.868 -0.000 0.000 0.928 71 T HN 0.308 nan 8.240 nan 0.000 0.538 72 P HA 0.143 nan 4.420 nan 0.000 0.270 72 P C 0.688 177.988 177.300 -0.000 0.000 1.227 72 P CA -0.586 62.514 63.100 -0.000 0.000 0.788 72 P CB 0.366 32.066 31.700 -0.000 0.000 0.926 73 L N 0.340 121.563 121.223 -0.000 0.000 2.240 73 L HA -0.087 4.253 4.340 0.001 0.000 0.211 73 L C 2.018 178.888 176.870 -0.000 0.000 1.106 73 L CA 1.592 56.432 54.840 -0.000 0.000 0.793 73 L CB -1.122 40.937 42.059 -0.000 0.000 0.927 73 L HN 0.318 nan 8.230 nan 0.000 0.446 74 E N 0.487 120.687 120.200 -0.000 0.000 2.058 74 E HA -0.200 4.151 4.350 0.001 0.000 0.194 74 E C 2.371 178.971 176.600 -0.000 0.000 0.997 74 E CA 1.442 57.842 56.400 -0.000 0.000 0.801 74 E CB -0.534 29.166 29.700 -0.000 0.000 0.746 74 E HN 0.432 nan 8.360 nan 0.000 0.450 75 A N 0.827 123.647 122.820 -0.000 0.000 2.125 75 A HA -0.124 4.197 4.320 0.001 0.000 0.219 75 A C 0.852 178.436 177.584 -0.000 0.000 1.156 75 A CA 0.756 52.793 52.037 -0.000 0.000 0.671 75 A CB -0.302 18.698 19.000 -0.000 0.000 0.794 75 A HN 0.030 nan 8.150 nan 0.000 0.459 76 R N 0.792 121.292 120.500 -0.000 0.000 2.297 76 R HA 0.379 4.720 4.340 0.001 0.000 0.308 76 R C -0.340 175.960 176.300 -0.000 0.000 1.029 76 R CA 0.201 56.300 56.100 -0.000 0.000 0.929 76 R CB 0.919 31.219 30.300 -0.000 0.000 1.046 76 R HN 0.359 nan 8.270 nan 0.000 0.461 77 T N -0.675 113.879 114.554 -0.000 0.000 2.806 77 T HA 0.390 4.741 4.350 0.001 0.000 0.290 77 T C 0.284 174.984 174.700 -0.000 0.000 0.966 77 T CA -0.777 61.323 62.100 -0.000 0.000 1.060 77 T CB 1.124 69.992 68.868 -0.000 0.000 0.927 77 T HN 0.137 nan 8.240 nan 0.000 0.485 78 V N 3.738 123.652 119.914 -0.000 0.000 2.612 78 V HA 0.700 4.821 4.120 0.001 0.000 0.301 78 V C 0.356 176.450 176.094 0.000 0.000 1.046 78 V CA -1.018 61.282 62.300 0.000 0.000 0.946 78 V CB 1.538 33.361 31.823 0.000 0.000 1.003 78 V HN 0.944 nan 8.190 nan 0.000 0.459 79 R N 3.417 123.917 120.500 0.000 0.000 2.631 79 R HA 0.294 4.634 4.340 0.001 0.000 0.289 79 R C -0.456 175.844 176.300 0.000 0.000 1.303 79 R CA -0.635 55.465 56.100 0.000 0.000 0.989 79 R CB 1.159 31.459 30.300 0.000 0.000 1.208 79 R HN 0.896 nan 8.270 nan 0.000 0.461 80 R N 3.757 124.257 120.500 0.000 0.000 2.570 80 R HA 0.080 4.421 4.340 0.001 0.000 0.277 80 R C -0.223 176.077 176.300 0.000 0.000 1.039 80 R CA 0.450 56.550 56.100 0.000 0.000 1.065 80 R CB 0.577 30.877 30.300 0.000 0.000 0.964 80 R HN 0.751 nan 8.270 nan 0.000 0.428 81 R N 0.000 120.500 120.500 0.000 0.000 0.000 81 R HA 0.000 4.341 4.340 0.001 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