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_Y DATA FIRST_RESID 16 DATA SEQUENCE GTEAVGHFEG RSVTRAAVRX XXXXXXXXXX XXXXXXXXXX XXSEQALQRL DATA SEQUENCE ADGDGTPLEA RTVRRR 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.903 174.900 0.006 0.000 0.946 16 G CA 0.000 45.103 45.100 0.005 0.000 0.502 17 T N 1.318 115.875 114.554 0.005 0.000 2.946 17 T HA 0.411 4.761 4.350 0.001 0.000 0.312 17 T C 0.507 175.211 174.700 0.007 0.000 1.066 17 T CA 1.259 63.362 62.100 0.006 0.000 1.138 17 T CB -0.035 68.836 68.868 0.005 0.000 1.014 17 T HN 0.627 nan 8.240 nan 0.000 0.544 18 E N 2.470 122.675 120.200 0.008 0.000 2.390 18 E HA 0.724 5.074 4.350 0.001 0.000 0.249 18 E C -0.932 175.675 176.600 0.012 0.000 0.981 18 E CA -1.405 55.000 56.400 0.009 0.000 0.860 18 E CB 1.185 30.890 29.700 0.008 0.000 1.278 18 E HN 0.593 nan 8.360 nan 0.000 0.416 19 A N 0.674 123.501 122.820 0.012 0.000 2.289 19 A HA 0.479 4.800 4.320 0.001 0.000 0.298 19 A C -0.754 176.843 177.584 0.021 0.000 1.208 19 A CA -0.671 51.376 52.037 0.016 0.000 0.845 19 A CB 0.999 20.008 19.000 0.014 0.000 1.125 19 A HN 0.360 nan 8.150 nan 0.000 0.517 20 V N 3.672 123.604 119.914 0.029 0.000 2.483 20 V HA 0.740 4.861 4.120 0.001 0.000 0.297 20 V C 0.527 176.657 176.094 0.059 0.000 1.027 20 V CA 0.421 62.745 62.300 0.040 0.000 0.855 20 V CB 1.265 33.113 31.823 0.041 0.000 0.995 20 V HN 1.233 nan 8.190 nan 0.000 0.424 21 G N 4.432 113.274 108.800 0.069 0.000 2.543 21 G HA2 0.534 4.495 3.960 0.001 0.000 0.267 21 G HA3 0.534 4.495 3.960 0.001 0.000 0.267 21 G C -1.173 173.831 174.900 0.173 0.000 1.406 21 G CA -0.345 44.818 45.100 0.104 0.000 1.048 21 G HN 1.126 nan 8.290 nan 0.000 0.548 22 H N -2.143 116.975 119.070 0.080 0.000 3.042 22 H HA 0.522 5.078 4.556 0.000 0.000 0.345 22 H C -2.218 173.213 175.328 0.172 0.000 1.052 22 H CA -0.750 55.355 56.048 0.094 0.000 1.311 22 H CB 1.647 31.439 29.762 0.051 0.000 1.810 22 H HN 0.395 nan 8.280 nan 0.000 0.505 23 F N 4.859 124.572 119.950 -0.394 0.000 2.617 23 F HA 0.303 4.830 4.527 0.000 0.000 0.325 23 F C -0.606 175.017 175.800 -0.294 0.000 1.179 23 F CA -0.613 57.251 58.000 -0.227 0.000 0.965 23 F CB 1.224 40.157 39.000 -0.111 0.000 1.232 23 F HN 0.710 nan 8.300 nan 0.000 0.461 24 E N 4.290 124.008 120.200 -0.804 0.000 2.228 24 E HA -0.228 4.122 4.350 0.001 0.000 0.213 24 E C 1.093 177.484 176.600 -0.349 0.000 1.282 24 E CA 1.363 57.395 56.400 -0.615 0.000 0.707 24 E CB -1.491 27.708 29.700 -0.835 0.000 1.150 24 E HN 1.387 nan 8.360 nan 0.000 0.362 25 G N -0.311 108.298 108.800 -0.317 0.000 2.179 25 G HA2 -0.379 3.582 3.960 0.001 0.000 0.260 25 G HA3 -0.379 3.582 3.960 0.001 0.000 0.260 25 G C 0.329 175.112 174.900 -0.195 0.000 0.977 25 G CA 0.660 45.701 45.100 -0.099 0.000 0.641 25 G HN 0.354 nan 8.290 nan 0.000 0.533 26 R N 0.639 120.891 120.500 -0.413 0.000 2.589 26 R HA 0.604 4.945 4.340 0.001 0.000 0.293 26 R C 0.583 176.760 176.300 -0.205 0.000 0.963 26 R CA 0.073 56.060 56.100 -0.188 0.000 0.905 26 R CB 1.540 31.805 30.300 -0.058 0.000 1.144 26 R HN 0.396 nan 8.270 nan 0.000 0.459 27 S N 0.683 116.376 115.700 -0.012 0.000 2.592 27 S HA 0.458 4.929 4.470 0.001 0.000 0.271 27 S C 0.064 174.685 174.600 0.035 0.000 1.326 27 S CA -0.692 57.544 58.200 0.059 0.000 1.024 27 S CB 1.232 64.482 63.200 0.084 0.000 0.921 27 S HN 0.255 nan 8.310 nan 0.000 0.527 28 V N 1.877 121.821 119.914 0.050 0.000 2.709 28 V HA 0.783 4.904 4.120 0.001 0.000 0.308 28 V C -0.001 176.109 176.094 0.026 0.000 1.062 28 V CA -0.566 61.751 62.300 0.030 0.000 0.901 28 V CB 1.722 33.560 31.823 0.025 0.000 1.003 28 V HN 1.227 nan 8.190 nan 0.000 0.425 29 T N 0.837 115.398 114.554 0.011 0.000 2.903 29 T HA 0.601 4.952 4.350 0.001 0.000 0.299 29 T C -0.543 174.156 174.700 -0.002 0.000 1.093 29 T CA -0.984 61.121 62.100 0.009 0.000 1.002 29 T CB 2.058 70.933 68.868 0.011 0.000 1.127 29 T HN 0.408 nan 8.240 nan 0.000 0.488 30 R N 1.010 121.509 120.500 -0.002 0.000 2.489 30 R HA 0.622 4.963 4.340 0.001 0.000 0.287 30 R C 0.026 176.322 176.300 -0.006 0.000 1.053 30 R CA 0.024 56.120 56.100 -0.007 0.000 1.036 30 R CB 0.494 30.791 30.300 -0.005 0.000 0.966 30 R HN 0.955 nan 8.270 nan 0.000 0.432 31 A N 2.016 124.830 122.820 -0.010 0.000 2.384 31 A HA 0.739 5.060 4.320 0.001 0.000 0.312 31 A C -0.764 176.814 177.584 -0.009 0.000 1.113 31 A CA -0.577 51.455 52.037 -0.008 0.000 0.779 31 A CB 1.638 20.633 19.000 -0.010 0.000 1.307 31 A HN 0.717 nan 8.150 nan 0.000 0.436 32 A N 0.589 123.405 122.820 -0.007 0.000 2.363 32 A HA 0.541 4.861 4.320 0.001 0.000 0.270 32 A C 0.081 177.660 177.584 -0.008 0.000 1.121 32 A CA -0.293 51.740 52.037 -0.007 0.000 0.800 32 A CB -0.012 18.986 19.000 -0.005 0.000 1.052 32 A HN 1.195 nan 8.150 nan 0.000 0.493 33 V N 5.113 125.022 119.914 -0.008 0.000 2.485 33 V HA 0.062 4.182 4.120 0.001 0.000 0.287 33 V C 1.390 177.480 176.094 -0.007 0.000 1.022 33 V CA -0.226 62.068 62.300 -0.009 0.000 1.067 33 V CB -0.360 31.457 31.823 -0.009 0.000 0.967 33 V HN 1.113 nan 8.190 nan 0.000 0.479 59 E N 2.340 122.540 120.200 -0.001 0.000 2.072 59 E HA -0.207 4.143 4.350 0.001 0.000 0.191 59 E C 2.135 178.734 176.600 -0.001 0.000 0.985 59 E CA 1.627 58.027 56.400 -0.001 0.000 0.801 59 E CB -0.328 29.371 29.700 -0.001 0.000 0.750 59 E HN 0.898 nan 8.360 nan 0.000 0.452 60 Q N 0.807 120.606 119.800 -0.001 0.000 2.224 60 Q HA -0.051 4.289 4.340 0.001 0.000 0.203 60 Q C 2.095 178.095 176.000 -0.001 0.000 0.970 60 Q CA 1.332 57.135 55.803 -0.001 0.000 0.865 60 Q CB -0.210 28.528 28.738 -0.001 0.000 0.922 60 Q HN 0.167 nan 8.270 nan 0.000 0.445 61 A N 1.513 124.333 122.820 -0.001 0.000 1.969 61 A HA -0.033 4.287 4.320 0.001 0.000 0.218 61 A C 2.123 179.707 177.584 -0.001 0.000 1.169 61 A CA 0.896 52.933 52.037 -0.001 0.000 0.635 61 A CB -0.536 18.463 19.000 -0.001 0.000 0.810 61 A HN 0.384 nan 8.150 nan 0.000 0.445 62 L N -0.901 120.322 121.223 -0.001 0.000 1.994 62 L HA -0.251 4.089 4.340 0.001 0.000 0.208 62 L C 2.699 179.568 176.870 -0.001 0.000 1.071 62 L CA 1.699 56.539 54.840 -0.001 0.000 0.745 62 L CB -0.716 41.343 42.059 -0.001 0.000 0.892 62 L HN 0.452 nan 8.230 nan 0.000 0.431 63 Q N -0.636 119.163 119.800 -0.001 0.000 2.436 63 Q HA -0.144 4.196 4.340 0.001 0.000 0.209 63 Q C 2.143 178.143 176.000 -0.001 0.000 0.965 63 Q CA 0.454 56.256 55.803 -0.001 0.000 0.910 63 Q CB -0.035 28.702 28.738 -0.001 0.000 0.980 63 Q HN 0.377 nan 8.270 nan 0.000 0.491 64 R N 0.621 121.120 120.500 -0.001 0.000 2.062 64 R HA -0.129 4.211 4.340 0.001 0.000 0.231 64 R C 1.882 178.182 176.300 -0.001 0.000 1.136 64 R CA 1.105 57.204 56.100 -0.001 0.000 0.948 64 R CB -0.029 30.270 30.300 -0.001 0.000 0.845 64 R HN 0.249 nan 8.270 nan 0.000 0.430 65 L N 0.311 121.534 121.223 -0.001 0.000 2.354 65 L HA 0.265 4.606 4.340 0.001 0.000 0.212 65 L C 2.050 178.919 176.870 -0.001 0.000 1.091 65 L CA 1.407 56.246 54.840 -0.001 0.000 0.828 65 L CB -0.051 42.007 42.059 -0.001 0.000 0.973 65 L HN 0.217 nan 8.230 nan 0.000 0.461 66 A N -0.472 122.347 122.820 -0.001 0.000 1.883 66 A HA -0.270 4.051 4.320 0.001 0.000 0.217 66 A C 2.106 179.689 177.584 -0.001 0.000 1.186 66 A CA 1.986 54.022 52.037 -0.001 0.000 0.624 66 A CB -0.895 18.104 19.000 -0.001 0.000 0.822 66 A HN 0.501 nan 8.150 nan 0.000 0.444 67 D N -1.808 118.592 120.400 -0.001 0.000 2.178 67 D HA 0.094 4.735 4.640 0.001 0.000 0.202 67 D C 1.356 177.655 176.300 -0.001 0.000 0.974 67 D CA 1.931 55.930 54.000 -0.001 0.000 0.841 67 D CB -0.078 40.721 40.800 -0.001 0.000 0.953 67 D HN 0.645 nan 8.370 nan 0.000 0.478 68 G N -0.206 108.593 108.800 -0.001 0.000 2.227 68 G HA2 -0.166 3.794 3.960 0.001 0.000 0.168 68 G HA3 -0.166 3.794 3.960 0.001 0.000 0.168 68 G C -0.457 174.442 174.900 -0.001 0.000 1.006 68 G CA -0.051 45.048 45.100 -0.001 0.000 0.684 68 G HN 0.310 nan 8.290 nan 0.000 0.489 69 D N 1.743 122.143 120.400 -0.001 0.000 2.346 69 D HA 0.439 5.080 4.640 0.001 0.000 0.260 69 D C 0.889 177.189 176.300 -0.001 0.000 1.252 69 D CA 0.994 54.994 54.000 -0.001 0.000 0.895 69 D CB 1.373 42.173 40.800 -0.001 0.000 1.097 69 D HN 0.361 nan 8.370 nan 0.000 0.489 70 G N 1.567 110.367 108.800 -0.001 0.000 2.412 70 G HA2 0.346 4.306 3.960 0.001 0.000 0.318 70 G HA3 0.346 4.306 3.960 0.001 0.000 0.318 70 G C -0.088 174.812 174.900 -0.001 0.000 1.146 70 G CA -0.421 44.679 45.100 -0.001 0.000 0.882 70 G HN 0.213 nan 8.290 nan 0.000 0.501 71 T N 3.090 117.644 114.554 -0.001 0.000 2.743 71 T HA 0.405 4.756 4.350 0.001 0.000 0.293 71 T C -2.059 172.641 174.700 -0.001 0.000 0.945 71 T CA -0.526 61.574 62.100 -0.001 0.000 1.030 71 T CB 1.246 70.114 68.868 -0.001 0.000 0.912 71 T HN 0.284 nan 8.240 nan 0.000 0.483 72 P HA 0.079 nan 4.420 nan 0.000 0.263 72 P C 0.892 178.192 177.300 -0.000 0.000 1.195 72 P CA -0.404 62.695 63.100 -0.000 0.000 0.762 72 P CB 0.350 32.050 31.700 -0.000 0.000 0.799 73 L N 1.563 122.786 121.223 -0.000 0.000 2.291 73 L HA 0.018 4.359 4.340 0.001 0.000 0.214 73 L C 1.264 178.134 176.870 -0.000 0.000 1.120 73 L CA 1.388 56.228 54.840 -0.000 0.000 0.799 73 L CB -1.197 40.862 42.059 -0.000 0.000 0.925 73 L HN 0.274 nan 8.230 nan 0.000 0.446 74 E N 0.477 120.677 120.200 -0.000 0.000 2.502 74 E HA 0.142 4.493 4.350 0.001 0.000 0.194 74 E C 2.000 178.600 176.600 -0.000 0.000 1.062 74 E CA 0.513 56.912 56.400 -0.000 0.000 0.867 74 E CB 0.119 29.819 29.700 -0.000 0.000 0.888 74 E HN 0.701 nan 8.360 nan 0.000 0.510 75 A N 2.021 124.841 122.820 -0.000 0.000 1.924 75 A HA -0.002 4.318 4.320 0.001 0.000 0.211 75 A C 1.400 178.984 177.584 -0.000 0.000 1.198 75 A CA -0.019 52.018 52.037 -0.000 0.000 0.657 75 A CB 0.012 19.011 19.000 -0.000 0.000 0.852 75 A HN 0.075 nan 8.150 nan 0.000 0.454 76 R N 1.479 121.979 120.500 -0.000 0.000 2.615 76 R HA 0.249 4.590 4.340 0.001 0.000 0.270 76 R C -0.215 176.085 176.300 -0.000 0.000 1.081 76 R CA 0.494 56.594 56.100 -0.000 0.000 1.154 76 R CB -0.658 29.642 30.300 -0.000 0.000 1.063 76 R HN 0.281 nan 8.270 nan 0.000 0.519 77 T N -1.513 113.041 114.554 -0.000 0.000 2.900 77 T HA 0.281 4.631 4.350 0.001 0.000 0.307 77 T C 0.239 174.939 174.700 -0.000 0.000 1.065 77 T CA -0.762 61.338 62.100 -0.000 0.000 1.105 77 T CB 1.053 69.921 68.868 -0.000 0.000 0.979 77 T HN 0.520 nan 8.240 nan 0.000 0.544 78 V N 2.036 121.950 119.914 -0.000 0.000 2.808 78 V HA 0.748 4.869 4.120 0.001 0.000 0.308 78 V C -0.892 175.202 176.094 -0.000 0.000 1.099 78 V CA -1.083 61.217 62.300 -0.000 0.000 0.920 78 V CB 2.003 33.826 31.823 -0.000 0.000 1.014 78 V HN 1.188 nan 8.190 nan 0.000 0.425 79 R N 4.863 125.363 120.500 -0.000 0.000 2.628 79 R HA 0.546 4.886 4.340 0.001 0.000 0.288 79 R C -0.806 175.494 176.300 -0.000 0.000 0.980 79 R CA -0.877 55.223 56.100 -0.000 0.000 0.891 79 R CB 1.867 32.167 30.300 -0.000 0.000 1.188 79 R HN 0.850 nan 8.270 nan 0.000 0.450 80 R N 4.114 124.614 120.500 -0.000 0.000 2.248 80 R HA 0.124 4.465 4.340 0.001 0.000 0.337 80 R C -0.112 176.188 176.300 0.000 0.000 1.085 80 R CA -0.014 56.086 56.100 0.000 0.000 0.934 80 R CB 0.421 30.721 30.300 0.000 0.000 1.034 80 R HN 0.568 nan 8.270 nan 0.000 0.465 81 R N 0.000 120.500 120.500 0.000 0.000 2.786 81 R HA 0.000 4.340 4.340 0.001 0.000 0.208 81 R CA 0.000 56.100 56.100 0.000 0.000 0.921 81 R CB 0.000 30.300 30.300 0.000 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535