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 2occ_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.236 58.200 0.061 0.000 1.107 1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 2 H N 1.143 120.073 119.070 -0.232 0.000 2.547 2 H HA 0.497 5.053 4.556 0.000 0.000 0.272 2 H C -0.441 174.680 175.328 -0.344 0.000 0.971 2 H CA -0.302 55.551 56.048 -0.325 0.000 1.245 2 H CB -0.232 29.255 29.762 -0.458 0.000 1.440 2 H HN 0.472 nan 8.280 nan 0.000 0.540 3 Y N 1.633 121.966 120.300 0.055 0.000 2.326 3 Y HA 0.188 4.738 4.550 0.000 0.000 0.333 3 Y C 1.109 177.003 175.900 -0.011 0.000 1.240 3 Y CA -0.579 57.507 58.100 -0.023 0.000 1.365 3 Y CB 0.439 38.884 38.460 -0.025 0.000 1.289 3 Y HN 0.024 nan 8.280 nan 0.000 0.548 4 E N 2.049 122.324 120.200 0.125 0.000 2.404 4 E HA 0.122 4.472 4.350 0.000 0.000 0.261 4 E C -0.689 175.941 176.600 0.051 0.000 1.074 4 E CA -0.002 56.432 56.400 0.057 0.000 0.917 4 E CB 0.703 30.415 29.700 0.020 0.000 0.965 4 E HN 0.670 nan 8.360 nan 0.000 0.433 5 E N -0.673 119.542 120.200 0.025 0.000 2.416 5 E HA 0.637 4.987 4.350 0.000 0.000 0.273 5 E C -0.344 176.252 176.600 -0.007 0.000 0.935 5 E CA -0.835 55.572 56.400 0.012 0.000 0.784 5 E CB 2.150 31.864 29.700 0.023 0.000 1.301 5 E HN 0.607 nan 8.360 nan 0.000 0.454 6 G N 1.086 109.877 108.800 -0.015 0.000 2.603 6 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 6 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 6 G C -2.851 172.027 174.900 -0.036 0.000 1.286 6 G CA -1.345 43.742 45.100 -0.021 0.000 0.871 6 G HN 0.359 nan 8.290 nan 0.000 0.568 7 P HA 0.325 nan 4.420 nan 0.000 0.260 7 P C 1.121 178.383 177.300 -0.063 0.000 1.172 7 P CA 2.413 65.486 63.100 -0.045 0.000 0.760 7 P CB 0.382 32.062 31.700 -0.033 0.000 0.773 8 G N 2.857 111.601 108.800 -0.093 0.000 2.162 8 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 8 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 8 G C 0.924 175.733 174.900 -0.152 0.000 0.976 8 G CA 0.036 45.055 45.100 -0.134 0.000 0.655 8 G HN 0.508 nan 8.290 nan 0.000 0.533 9 K N 0.139 120.466 120.400 -0.121 0.000 2.412 9 K HA 0.117 4.437 4.320 0.000 0.000 0.202 9 K C 1.216 177.749 176.600 -0.111 0.000 1.102 9 K CA 0.629 56.855 56.287 -0.103 0.000 1.027 9 K CB 0.245 32.712 32.500 -0.055 0.000 0.931 9 K HN 0.590 nan 8.250 nan 0.000 0.557 10 N N 1.755 120.379 118.700 -0.126 0.000 2.376 10 N HA 0.076 4.816 4.740 0.000 0.000 0.249 10 N C 0.180 175.588 175.510 -0.171 0.000 1.140 10 N CA -0.277 52.700 53.050 -0.121 0.000 0.870 10 N CB -0.389 38.046 38.487 -0.085 0.000 1.124 10 N HN 0.211 nan 8.380 nan 0.000 0.505 11 I N -4.037 116.379 120.570 -0.258 0.000 2.730 11 I HA 0.506 4.676 4.170 0.000 0.000 0.298 11 I C -1.919 174.000 176.117 -0.331 0.000 1.089 11 I CA -2.191 58.887 61.300 -0.371 0.000 1.041 11 I CB 2.330 39.860 38.000 -0.784 0.000 1.235 11 I HN -0.337 nan 8.210 nan 0.000 0.423 12 P HA 0.051 nan 4.420 nan 0.000 0.242 12 P C -0.308 176.999 177.300 0.012 0.000 1.197 12 P CA 0.757 63.823 63.100 -0.057 0.000 0.765 12 P CB -0.270 31.441 31.700 0.017 0.000 0.936 13 F N -1.815 118.079 119.950 -0.093 0.000 2.546 13 F HA 0.707 5.234 4.527 0.000 0.000 0.320 13 F C 0.017 175.778 175.800 -0.065 0.000 1.076 13 F CA -1.951 55.995 58.000 -0.089 0.000 0.928 13 F CB 0.781 39.701 39.000 -0.132 0.000 1.189 13 F HN -0.367 nan 8.300 nan 0.000 0.465 14 S N 1.050 116.786 115.700 0.060 0.000 2.545 14 S HA 0.412 4.882 4.470 0.000 0.000 0.275 14 S C -0.081 174.556 174.600 0.062 0.000 1.299 14 S CA -0.367 57.828 58.200 -0.009 0.000 1.048 14 S CB 1.244 64.453 63.200 0.016 0.000 0.938 14 S HN 0.782 nan 8.310 nan 0.000 0.496 15 V N 4.744 124.646 119.914 -0.020 0.000 3.070 15 V HA 0.300 4.420 4.120 0.000 0.000 0.345 15 V C 0.624 176.711 176.094 -0.012 0.000 1.403 15 V CA -0.175 62.135 62.300 0.017 0.000 1.155 15 V CB 0.248 32.058 31.823 -0.021 0.000 1.140 15 V HN 0.840 nan 8.190 nan 0.000 0.505 16 E N 1.383 121.578 120.200 -0.009 0.000 2.494 16 E HA 0.140 4.490 4.350 0.000 0.000 0.193 16 E C 0.480 177.079 176.600 -0.002 0.000 1.074 16 E CA 0.202 56.596 56.400 -0.010 0.000 0.867 16 E CB -0.008 29.688 29.700 -0.008 0.000 0.924 16 E HN 0.591 nan 8.360 nan 0.000 0.502 17 N N 0.682 119.380 118.700 -0.003 0.000 2.655 17 N HA -0.014 4.726 4.740 0.000 0.000 0.277 17 N C 0.746 176.219 175.510 -0.062 0.000 1.177 17 N CA 0.010 53.057 53.050 -0.004 0.000 0.882 17 N CB 1.059 39.580 38.487 0.056 0.000 1.481 17 N HN -0.094 nan 8.380 nan 0.000 0.547 18 K N 1.746 122.019 120.400 -0.212 0.000 2.218 18 K HA -0.109 4.211 4.320 0.000 0.000 0.205 18 K C 0.772 177.117 176.600 -0.424 0.000 1.046 18 K CA 1.108 57.161 56.287 -0.390 0.000 0.933 18 K CB -0.053 32.066 32.500 -0.636 0.000 0.728 18 K HN 0.497 nan 8.250 nan 0.000 0.454 19 W N 1.334 122.650 121.300 0.028 0.000 2.453 19 W HA 0.126 4.786 4.660 0.000 0.000 0.289 19 W C 2.671 179.207 176.519 0.027 0.000 1.215 19 W CA 0.123 57.482 57.345 0.024 0.000 1.297 19 W CB 0.021 29.492 29.460 0.018 0.000 1.113 19 W HN 0.029 nan 8.180 nan 0.000 0.551 20 R N 0.839 121.456 120.500 0.196 0.000 2.090 20 R HA -0.137 4.203 4.340 0.000 0.000 0.228 20 R C 2.070 178.426 176.300 0.093 0.000 1.110 20 R CA 1.195 57.374 56.100 0.132 0.000 0.973 20 R CB -0.598 29.763 30.300 0.102 0.000 0.869 20 R HN 0.231 nan 8.270 nan 0.000 0.440 21 L N 1.361 122.621 121.223 0.063 0.000 2.017 21 L HA -0.148 4.192 4.340 0.000 0.000 0.208 21 L C 2.192 179.081 176.870 0.033 0.000 1.073 21 L CA 1.558 56.422 54.840 0.042 0.000 0.745 21 L CB -0.626 41.447 42.059 0.023 0.000 0.894 21 L HN 0.234 nan 8.230 nan 0.000 0.432 22 L N -0.758 120.490 121.223 0.041 0.000 2.013 22 L HA -0.273 4.067 4.340 0.000 0.000 0.212 22 L C 2.530 179.463 176.870 0.106 0.000 1.073 22 L CA 1.771 56.657 54.840 0.078 0.000 0.753 22 L CB -0.602 41.557 42.059 0.166 0.000 0.890 22 L HN 0.479 nan 8.230 nan 0.000 0.432 23 A N -0.487 122.405 122.820 0.119 0.000 1.877 23 A HA -0.264 4.056 4.320 0.000 0.000 0.216 23 A C 2.193 179.825 177.584 0.079 0.000 1.186 23 A CA 1.890 53.988 52.037 0.102 0.000 0.620 23 A CB -0.472 18.588 19.000 0.101 0.000 0.822 23 A HN 0.449 nan 8.150 nan 0.000 0.443 24 M N -1.259 118.374 119.600 0.055 0.000 2.117 24 M HA -0.142 4.338 4.480 0.000 0.000 0.262 24 M C 2.399 178.713 176.300 0.023 0.000 1.065 24 M CA 1.658 56.970 55.300 0.020 0.000 1.114 24 M CB -0.422 32.162 32.600 -0.026 0.000 1.361 24 M HN 0.430 nan 8.290 nan 0.000 0.408 25 M N -1.120 118.499 119.600 0.032 0.000 2.229 25 M HA -0.157 4.323 4.480 0.000 0.000 0.264 25 M C 2.066 178.537 176.300 0.285 0.000 1.063 25 M CA 1.413 56.801 55.300 0.145 0.000 1.114 25 M CB -0.593 32.096 32.600 0.149 0.000 1.387 25 M HN 0.245 nan 8.290 nan 0.000 0.420 26 T N 0.966 115.628 114.554 0.180 0.000 2.737 26 T HA -0.096 4.254 4.350 0.000 0.000 0.265 26 T C 1.675 176.468 174.700 0.156 0.000 1.038 26 T CA 1.127 63.325 62.100 0.162 0.000 1.144 26 T CB -0.054 68.882 68.868 0.112 0.000 0.866 26 T HN 0.111 nan 8.240 nan 0.000 0.434 27 L N 0.184 121.483 121.223 0.127 0.000 2.056 27 L HA 0.097 4.437 4.340 0.000 0.000 0.207 27 L C 1.928 178.859 176.870 0.103 0.000 1.078 27 L CA 1.440 56.339 54.840 0.099 0.000 0.749 27 L CB -1.045 41.060 42.059 0.077 0.000 0.901 27 L HN 0.229 nan 8.230 nan 0.000 0.433 28 F N -0.158 119.748 119.950 -0.074 0.000 2.010 28 F HA -0.302 4.225 4.527 0.000 0.000 0.296 28 F C 2.329 178.019 175.800 -0.185 0.000 1.146 28 F CA 1.781 59.655 58.000 -0.210 0.000 1.181 28 F CB -0.635 38.111 39.000 -0.422 0.000 0.965 28 F HN 0.006 nan 8.300 nan 0.000 0.480 29 F N 0.511 120.503 119.950 0.069 0.000 2.234 29 F HA 0.017 4.544 4.527 0.000 0.000 0.299 29 F C 2.652 178.461 175.800 0.014 0.000 1.087 29 F CA 1.183 59.169 58.000 -0.024 0.000 1.340 29 F CB -1.472 37.570 39.000 0.069 0.000 1.031 29 F HN 0.103 nan 8.300 nan 0.000 0.500 30 G N -0.168 108.765 108.800 0.222 0.000 2.421 30 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 30 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 30 G C 1.833 176.836 174.900 0.172 0.000 1.171 30 G CA 1.279 46.492 45.100 0.189 0.000 0.775 30 G HN 0.443 nan 8.290 nan 0.000 0.543 31 S N 0.741 116.481 115.700 0.067 0.000 2.382 31 S HA 0.027 4.497 4.470 0.000 0.000 0.228 31 S C 2.477 177.089 174.600 0.020 0.000 1.027 31 S CA 1.662 59.874 58.200 0.021 0.000 0.991 31 S CB -0.872 62.297 63.200 -0.051 0.000 0.823 31 S HN 0.469 nan 8.310 nan 0.000 0.469 32 G N 0.369 109.148 108.800 -0.034 0.000 2.418 32 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 32 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 32 G C 1.206 176.175 174.900 0.115 0.000 1.158 32 G CA 0.734 45.817 45.100 -0.028 0.000 0.771 32 G HN 0.531 nan 8.290 nan 0.000 0.545 33 F N 2.190 122.185 119.950 0.075 0.000 2.259 33 F HA 0.224 4.751 4.527 0.000 0.000 0.298 33 F C 2.690 178.650 175.800 0.268 0.000 1.088 33 F CA 1.011 59.105 58.000 0.157 0.000 1.358 33 F CB -0.017 39.076 39.000 0.155 0.000 1.040 33 F HN 0.211 nan 8.300 nan 0.000 0.505 34 A N 0.225 123.225 122.820 0.301 0.000 1.929 34 A HA 0.051 4.371 4.320 0.000 0.000 0.216 34 A C 2.425 180.227 177.584 0.363 0.000 1.176 34 A CA 1.271 53.521 52.037 0.355 0.000 0.628 34 A CB -1.441 17.764 19.000 0.341 0.000 0.816 34 A HN 0.437 nan 8.150 nan 0.000 0.444 35 A N 0.803 123.735 122.820 0.187 0.000 1.881 35 A HA -0.170 4.150 4.320 0.000 0.000 0.219 35 A C 0.301 177.935 177.584 0.083 0.000 1.215 35 A CA 2.267 54.379 52.037 0.126 0.000 0.648 35 A CB -1.937 17.077 19.000 0.024 0.000 0.832 35 A HN 0.448 nan 8.150 nan 0.000 0.455 36 P HA -0.136 nan 4.420 nan 0.000 0.216 36 P C 1.034 178.189 177.300 -0.243 0.000 1.150 36 P CA 1.167 64.138 63.100 -0.215 0.000 0.837 36 P CB -0.197 31.250 31.700 -0.422 0.000 0.786 37 F N -2.411 117.461 119.950 -0.130 0.000 2.171 37 F HA -0.098 4.429 4.527 0.000 0.000 0.300 37 F C 1.966 177.604 175.800 -0.269 0.000 1.090 37 F CA 1.257 59.127 58.000 -0.217 0.000 1.293 37 F CB -1.169 37.658 39.000 -0.289 0.000 1.013 37 F HN -0.144 nan 8.300 nan 0.000 0.486 38 F N -0.554 119.472 119.950 0.127 0.000 2.456 38 F HA 0.006 4.533 4.527 0.000 0.000 0.298 38 F C 2.119 177.955 175.800 0.059 0.000 1.104 38 F CA 0.632 58.681 58.000 0.081 0.000 1.435 38 F CB -0.547 38.486 39.000 0.054 0.000 1.078 38 F HN -0.092 nan 8.300 nan 0.000 0.546 39 I N -1.249 119.408 120.570 0.145 0.000 2.333 39 I HA -0.192 3.978 4.170 0.000 0.000 0.246 39 I C 2.168 178.343 176.117 0.096 0.000 1.106 39 I CA 0.600 61.963 61.300 0.105 0.000 1.411 39 I CB -0.403 37.615 38.000 0.029 0.000 1.082 39 I HN -0.142 nan 8.210 nan 0.000 0.420 40 V N 0.979 120.898 119.914 0.009 0.000 2.407 40 V HA -0.283 3.837 4.120 0.000 0.000 0.248 40 V C 2.614 178.712 176.094 0.006 0.000 1.055 40 V CA 1.878 64.165 62.300 -0.020 0.000 1.049 40 V CB -0.799 30.976 31.823 -0.080 0.000 0.662 40 V HN 0.410 nan 8.190 nan 0.000 0.455 41 R N -0.332 120.177 120.500 0.014 0.000 2.066 41 R HA -0.225 4.115 4.340 0.000 0.000 0.232 41 R C 2.451 178.797 176.300 0.077 0.000 1.131 41 R CA 2.128 58.238 56.100 0.016 0.000 0.955 41 R CB -0.431 29.852 30.300 -0.028 0.000 0.851 41 R HN 0.737 nan 8.270 nan 0.000 0.432 42 H N 0.089 119.184 119.070 0.042 0.000 2.387 42 H HA -0.062 4.494 4.556 0.000 0.000 0.299 42 H C 1.918 177.258 175.328 0.020 0.000 1.090 42 H CA 1.815 57.890 56.048 0.046 0.000 1.332 42 H CB 0.157 29.956 29.762 0.063 0.000 1.386 42 H HN 0.208 nan 8.280 nan 0.000 0.516 43 Q N -0.348 119.427 119.800 -0.041 0.000 2.172 43 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 43 Q C 2.170 178.107 176.000 -0.105 0.000 0.964 43 Q CA 0.648 56.385 55.803 -0.111 0.000 0.855 43 Q CB -0.001 28.729 28.738 -0.014 0.000 0.918 43 Q HN 0.424 nan 8.270 nan 0.000 0.444 44 L N 0.116 121.302 121.223 -0.061 0.000 2.156 44 L HA -0.080 4.260 4.340 0.000 0.000 0.208 44 L C 1.883 178.718 176.870 -0.058 0.000 1.095 44 L CA 1.265 56.075 54.840 -0.049 0.000 0.770 44 L CB -0.478 41.563 42.059 -0.029 0.000 0.914 44 L HN 0.145 nan 8.230 nan 0.000 0.439 45 L N -1.265 119.916 121.223 -0.071 0.000 2.645 45 L HA -0.019 4.321 4.340 0.000 0.000 0.234 45 L C 1.663 178.477 176.870 -0.094 0.000 1.165 45 L CA 0.203 55.006 54.840 -0.062 0.000 0.944 45 L CB -0.327 41.718 42.059 -0.024 0.000 1.149 45 L HN 0.223 nan 8.230 nan 0.000 0.446 46 K N -0.644 119.679 120.400 -0.128 0.000 2.313 46 K HA 0.200 4.520 4.320 0.000 0.000 0.197 46 K C 0.415 176.973 176.600 -0.070 0.000 1.061 46 K CA 0.218 56.432 56.287 -0.121 0.000 0.980 46 K CB 0.750 33.143 32.500 -0.177 0.000 0.888 46 K HN -0.074 nan 8.250 nan 0.000 0.502 47 K N 0.000 120.363 120.400 -0.061 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.263 56.287 -0.041 0.000 0.000 47 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000