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 2cpg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQER 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.854 122.255 120.400 0.001 0.000 2.185 2 K HA 0.523 4.843 4.320 -0.000 0.000 0.271 2 K C -0.689 175.911 176.600 0.001 0.000 1.013 2 K CA -0.290 55.997 56.287 0.001 0.000 0.943 2 K CB 0.671 33.172 32.500 0.001 0.000 0.998 2 K HN 0.319 nan 8.250 nan 0.000 0.468 3 K N 2.254 122.655 120.400 0.000 0.000 2.397 3 K HA 0.364 4.684 4.320 -0.000 0.000 0.253 3 K C -0.422 176.178 176.600 -0.001 0.000 0.932 3 K CA -0.816 55.471 56.287 -0.000 0.000 0.795 3 K CB 2.293 34.793 32.500 0.000 0.000 1.159 3 K HN 0.429 nan 8.250 nan 0.000 0.424 4 R N 2.614 123.113 120.500 -0.001 0.000 2.393 4 R HA 0.644 4.984 4.340 -0.000 0.000 0.310 4 R C -0.683 175.615 176.300 -0.002 0.000 0.968 4 R CA -0.533 55.566 56.100 -0.002 0.000 0.867 4 R CB 0.562 30.861 30.300 -0.002 0.000 1.124 4 R HN 0.705 nan 8.270 nan 0.000 0.450 5 L N -0.722 120.499 121.223 -0.003 0.000 2.540 5 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 5 L C -1.190 175.677 176.870 -0.005 0.000 1.001 5 L CA -0.903 53.934 54.840 -0.004 0.000 0.843 5 L CB 2.579 44.635 42.059 -0.005 0.000 1.436 5 L HN 0.409 nan 8.230 nan 0.000 0.410 6 T N 2.945 117.495 114.554 -0.006 0.000 2.779 6 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 6 T C -0.208 174.487 174.700 -0.008 0.000 0.987 6 T CA -0.335 61.762 62.100 -0.006 0.000 0.966 6 T CB 1.181 70.046 68.868 -0.005 0.000 0.933 6 T HN 0.666 nan 8.240 nan 0.000 0.442 7 I N -0.132 120.433 120.570 -0.009 0.000 2.910 7 I HA 0.819 4.989 4.170 -0.000 0.000 0.310 7 I C -0.516 175.594 176.117 -0.011 0.000 1.043 7 I CA -0.833 60.460 61.300 -0.011 0.000 1.053 7 I CB 2.276 40.267 38.000 -0.014 0.000 1.242 7 I HN 0.331 nan 8.210 nan 0.000 0.452 8 T N 4.865 119.412 114.554 -0.013 0.000 2.792 8 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 8 T C -0.416 174.276 174.700 -0.014 0.000 0.990 8 T CA -0.428 61.665 62.100 -0.012 0.000 0.960 8 T CB 1.266 70.127 68.868 -0.011 0.000 0.939 8 T HN 0.395 nan 8.240 nan 0.000 0.439 9 L N 1.609 122.824 121.223 -0.013 0.000 2.370 9 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 9 L C 0.435 177.298 176.870 -0.012 0.000 1.002 9 L CA -1.112 53.719 54.840 -0.014 0.000 0.818 9 L CB 2.160 44.211 42.059 -0.014 0.000 1.325 9 L HN 0.548 nan 8.230 nan 0.000 0.418 10 S N 0.306 115.999 115.700 -0.012 0.000 2.573 10 S HA -0.047 4.423 4.470 -0.000 0.000 0.277 10 S C 1.088 175.683 174.600 -0.008 0.000 1.346 10 S CA -0.203 57.991 58.200 -0.010 0.000 1.034 10 S CB 1.085 64.279 63.200 -0.009 0.000 0.879 10 S HN 0.757 nan 8.310 nan 0.000 0.528 11 E N 1.914 122.110 120.200 -0.007 0.000 2.097 11 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 11 E C 2.125 178.721 176.600 -0.005 0.000 1.000 11 E CA 1.704 58.101 56.400 -0.006 0.000 0.804 11 E CB -0.163 29.535 29.700 -0.004 0.000 0.740 11 E HN 0.757 nan 8.360 nan 0.000 0.454 12 S N -0.479 115.217 115.700 -0.005 0.000 2.382 12 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 12 S C 2.081 176.678 174.600 -0.006 0.000 1.027 12 S CA 1.312 59.509 58.200 -0.005 0.000 0.991 12 S CB -0.424 62.774 63.200 -0.004 0.000 0.823 12 S HN 0.168 nan 8.310 nan 0.000 0.469 13 V N 1.537 121.447 119.914 -0.008 0.000 2.453 13 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 13 V C 2.460 178.549 176.094 -0.009 0.000 1.048 13 V CA 1.556 63.850 62.300 -0.010 0.000 1.049 13 V CB -0.746 31.068 31.823 -0.014 0.000 0.672 13 V HN 0.501 nan 8.190 nan 0.000 0.457 14 L N 0.238 121.456 121.223 -0.009 0.000 2.093 14 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 14 L C 2.275 179.142 176.870 -0.005 0.000 1.085 14 L CA 1.903 56.739 54.840 -0.007 0.000 0.755 14 L CB -0.578 41.477 42.059 -0.007 0.000 0.904 14 L HN 0.338 nan 8.230 nan 0.000 0.435 15 E N -0.572 119.625 120.200 -0.005 0.000 2.072 15 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 15 E C 1.969 178.567 176.600 -0.003 0.000 0.985 15 E CA 1.181 57.579 56.400 -0.003 0.000 0.801 15 E CB -0.286 29.412 29.700 -0.003 0.000 0.750 15 E HN 0.587 nan 8.360 nan 0.000 0.452 16 N N 0.855 119.553 118.700 -0.003 0.000 2.188 16 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 16 N C 2.056 177.565 175.510 -0.002 0.000 1.018 16 N CA 0.554 53.602 53.050 -0.002 0.000 0.858 16 N CB 0.050 38.536 38.487 -0.002 0.000 0.989 16 N HN 0.094 nan 8.380 nan 0.000 0.426 17 L N 2.310 123.531 121.223 -0.004 0.000 2.013 17 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 17 L C 2.328 179.196 176.870 -0.002 0.000 1.073 17 L CA 1.988 56.825 54.840 -0.004 0.000 0.753 17 L CB -1.173 40.882 42.059 -0.006 0.000 0.890 17 L HN 0.172 nan 8.230 nan 0.000 0.432 18 E N -0.092 120.107 120.200 -0.002 0.000 2.110 18 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 18 E C 2.297 178.896 176.600 -0.001 0.000 0.988 18 E CA 1.828 58.227 56.400 -0.002 0.000 0.804 18 E CB -0.310 29.389 29.700 -0.002 0.000 0.745 18 E HN 0.568 nan 8.360 nan 0.000 0.458 19 K N -0.263 120.137 120.400 -0.000 0.000 2.026 19 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 19 K C 2.159 178.760 176.600 0.001 0.000 1.048 19 K CA 1.723 58.010 56.287 0.000 0.000 0.929 19 K CB -0.171 32.329 32.500 0.000 0.000 0.713 19 K HN 0.204 nan 8.250 nan 0.000 0.439 20 M N 0.417 120.018 119.600 0.001 0.000 2.117 20 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 20 M C 2.446 178.747 176.300 0.003 0.000 1.065 20 M CA 1.635 56.937 55.300 0.003 0.000 1.114 20 M CB -0.372 32.230 32.600 0.003 0.000 1.361 20 M HN 0.326 nan 8.290 nan 0.000 0.408 21 A N 0.520 123.341 122.820 0.002 0.000 1.902 21 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 21 A C 2.168 179.753 177.584 0.002 0.000 1.181 21 A CA 1.593 53.632 52.037 0.002 0.000 0.623 21 A CB -0.637 18.363 19.000 0.001 0.000 0.818 21 A HN 0.426 nan 8.150 nan 0.000 0.443 22 R N -0.502 119.999 120.500 0.001 0.000 2.075 22 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 22 R C 2.117 178.418 176.300 0.002 0.000 1.126 22 R CA 1.544 57.645 56.100 0.001 0.000 0.963 22 R CB -0.302 29.998 30.300 0.001 0.000 0.858 22 R HN 0.682 nan 8.270 nan 0.000 0.435 23 E N 0.168 120.369 120.200 0.002 0.000 2.110 23 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 23 E C 1.716 178.318 176.600 0.003 0.000 0.988 23 E CA 1.146 57.548 56.400 0.002 0.000 0.804 23 E CB 0.067 29.769 29.700 0.003 0.000 0.745 23 E HN 0.322 nan 8.360 nan 0.000 0.458 24 M N -0.800 118.801 119.600 0.003 0.000 2.495 24 M HA 0.147 4.627 4.480 -0.000 0.000 0.237 24 M C 1.033 177.335 176.300 0.003 0.000 1.131 24 M CA 0.530 55.832 55.300 0.003 0.000 1.032 24 M CB 0.679 33.281 32.600 0.004 0.000 1.513 24 M HN 0.219 nan 8.290 nan 0.000 0.488 25 G N 2.363 111.165 108.800 0.002 0.000 2.198 25 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 25 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 25 G C -0.130 174.771 174.900 0.002 0.000 1.025 25 G CA 0.061 45.162 45.100 0.002 0.000 0.769 25 G HN 0.425 nan 8.290 nan 0.000 0.507 26 L N 0.728 121.952 121.223 0.002 0.000 2.334 26 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 26 L C 1.386 178.257 176.870 0.002 0.000 1.020 26 L CA -0.476 54.365 54.840 0.002 0.000 0.812 26 L CB 1.682 43.743 42.059 0.003 0.000 1.264 26 L HN 0.399 nan 8.230 nan 0.000 0.439 27 S N 0.818 116.518 115.700 0.001 0.000 2.576 27 S HA 0.082 4.552 4.470 -0.000 0.000 0.272 27 S C 0.785 175.386 174.600 0.000 0.000 1.352 27 S CA -0.415 57.786 58.200 0.001 0.000 1.021 27 S CB 0.870 64.070 63.200 0.000 0.000 0.887 27 S HN 0.637 nan 8.310 nan 0.000 0.542 28 K N 1.011 121.411 120.400 -0.001 0.000 2.147 28 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 28 K C 2.382 178.981 176.600 -0.002 0.000 1.049 28 K CA 1.399 57.685 56.287 -0.002 0.000 0.936 28 K CB -0.379 32.119 32.500 -0.003 0.000 0.722 28 K HN 0.589 nan 8.250 nan 0.000 0.446 29 S N 0.909 116.608 115.700 -0.001 0.000 2.382 29 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 29 S C 2.097 176.697 174.600 0.001 0.000 1.027 29 S CA 1.227 59.427 58.200 -0.001 0.000 0.991 29 S CB -0.127 63.072 63.200 -0.001 0.000 0.823 29 S HN 0.436 nan 8.310 nan 0.000 0.469 30 A N 1.108 123.929 122.820 0.002 0.000 1.897 30 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 30 A C 2.095 179.681 177.584 0.005 0.000 1.181 30 A CA 1.598 53.637 52.037 0.004 0.000 0.620 30 A CB -0.569 18.433 19.000 0.003 0.000 0.821 30 A HN 0.447 nan 8.150 nan 0.000 0.443 31 M N 0.083 119.685 119.600 0.003 0.000 2.086 31 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 31 M C 1.800 178.103 176.300 0.004 0.000 1.067 31 M CA 1.658 56.961 55.300 0.004 0.000 1.116 31 M CB -0.539 32.063 32.600 0.002 0.000 1.348 31 M HN 0.396 nan 8.290 nan 0.000 0.407 32 I N -0.870 119.700 120.570 0.001 0.000 2.226 32 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 32 I C 2.131 178.250 176.117 0.004 0.000 1.100 32 I CA 1.330 62.629 61.300 -0.002 0.000 1.374 32 I CB -0.525 37.471 38.000 -0.007 0.000 1.057 32 I HN 0.278 nan 8.210 nan 0.000 0.413 33 S N 0.253 115.957 115.700 0.006 0.000 2.368 33 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 33 S C 2.105 176.716 174.600 0.018 0.000 1.030 33 S CA 1.196 59.403 58.200 0.011 0.000 0.999 33 S CB -0.312 62.894 63.200 0.009 0.000 0.844 33 S HN 0.225 nan 8.310 nan 0.000 0.459 34 V N 2.015 121.938 119.914 0.016 0.000 2.343 34 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 34 V C 2.652 178.765 176.094 0.032 0.000 1.051 34 V CA 1.719 64.032 62.300 0.021 0.000 1.036 34 V CB -1.205 30.628 31.823 0.016 0.000 0.654 34 V HN 0.544 nan 8.190 nan 0.000 0.451 35 A N -0.329 122.508 122.820 0.029 0.000 1.902 35 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 35 A C 2.212 179.836 177.584 0.066 0.000 1.181 35 A CA 1.826 53.888 52.037 0.041 0.000 0.623 35 A CB -0.554 18.457 19.000 0.019 0.000 0.818 35 A HN 0.498 nan 8.150 nan 0.000 0.443 36 L N -0.664 120.587 121.223 0.046 0.000 2.046 36 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 36 L C 2.638 179.572 176.870 0.108 0.000 1.077 36 L CA 1.290 56.170 54.840 0.066 0.000 0.747 36 L CB -0.450 41.628 42.059 0.032 0.000 0.896 36 L HN 0.335 nan 8.230 nan 0.000 0.432 37 E N -0.309 119.933 120.200 0.070 0.000 2.107 37 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 37 E C 1.793 178.429 176.600 0.061 0.000 0.982 37 E CA 1.035 57.470 56.400 0.059 0.000 0.809 37 E CB -0.373 29.348 29.700 0.035 0.000 0.756 37 E HN 0.500 nan 8.360 nan 0.000 0.459 38 N N 0.077 118.817 118.700 0.066 0.000 2.043 38 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 38 N C 1.944 177.496 175.510 0.070 0.000 1.037 38 N CA 1.291 54.375 53.050 0.057 0.000 0.851 38 N CB -0.298 38.224 38.487 0.059 0.000 1.027 38 N HN 0.112 nan 8.380 nan 0.000 0.422 39 Y N 1.363 121.663 120.300 -0.000 0.000 2.128 39 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 39 Y C 2.422 178.322 175.900 -0.000 0.000 1.154 39 Y CA 1.971 60.071 58.100 -0.000 0.000 1.149 39 Y CB -0.339 38.121 38.460 -0.000 0.000 0.976 39 Y HN 0.039 nan 8.280 nan 0.000 0.505 40 K N 0.453 120.911 120.400 0.096 0.000 2.063 40 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 40 K C 1.906 178.469 176.600 -0.062 0.000 1.048 40 K CA 2.064 58.364 56.287 0.022 0.000 0.928 40 K CB -0.156 32.387 32.500 0.071 0.000 0.713 40 K HN 0.335 nan 8.250 nan 0.000 0.442 41 K N -0.702 119.673 120.400 -0.041 0.000 2.228 41 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 41 K C 1.964 178.514 176.600 -0.083 0.000 1.051 41 K CA 0.956 57.215 56.287 -0.047 0.000 0.960 41 K CB 0.000 32.487 32.500 -0.022 0.000 0.743 41 K HN 0.292 nan 8.250 nan 0.000 0.458 42 G N 1.010 109.735 108.800 -0.125 0.000 2.679 42 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 42 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 42 G C 1.115 175.901 174.900 -0.190 0.000 1.137 42 G CA 0.342 45.355 45.100 -0.145 0.000 0.787 42 G HN 0.280 nan 8.290 nan 0.000 0.534 43 Q N -1.205 118.458 119.800 -0.229 0.000 2.171 43 Q HA 0.223 4.563 4.340 -0.000 0.000 0.250 43 Q C 0.143 176.070 176.000 -0.122 0.000 0.791 43 Q CA -0.008 55.675 55.803 -0.200 0.000 0.950 43 Q CB 1.201 29.751 28.738 -0.313 0.000 1.151 43 Q HN 0.452 nan 8.270 nan 0.000 0.480 44 E N 0.547 120.685 120.200 -0.102 0.000 2.430 44 E HA 0.529 4.878 4.350 -0.000 0.000 0.279 44 E C -1.479 175.098 176.600 -0.037 0.000 1.003 44 E CA -0.391 55.975 56.400 -0.057 0.000 0.801 44 E CB 2.760 32.432 29.700 -0.046 0.000 1.313 44 E HN 0.010 nan 8.360 nan 0.000 0.459 45 R N 0.000 120.486 120.500 -0.023 0.000 2.786 45 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 45 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 45 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 45 R HN 0.000 nan 8.270 nan 0.000 0.535