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 1k9m_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 4 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 5 E N 0.842 121.011 120.200 -0.052 0.000 2.238 5 E HA 0.288 4.638 4.350 -0.000 0.000 0.267 5 E C -1.107 175.489 176.600 -0.006 0.000 0.887 5 E CA -0.659 55.729 56.400 -0.020 0.000 0.769 5 E CB 2.033 31.716 29.700 -0.028 0.000 1.187 5 E HN 0.508 nan 8.360 nan 0.000 0.416 6 C N 4.493 123.813 119.300 0.033 0.000 2.627 6 C HA 0.099 4.559 4.460 -0.000 0.000 0.404 6 C C 0.975 175.974 174.990 0.016 0.000 1.340 6 C CA -0.435 58.617 59.018 0.056 0.000 1.758 6 C CB -0.685 27.132 27.740 0.128 0.000 2.501 6 C HN 0.755 nan 8.230 nan 0.000 0.588 7 D N 2.848 123.234 120.400 -0.023 0.000 2.411 7 D HA -0.094 4.546 4.640 -0.000 0.000 0.226 7 D C 0.801 177.085 176.300 -0.027 0.000 0.988 7 D CA 1.300 55.273 54.000 -0.046 0.000 0.938 7 D CB 0.105 40.871 40.800 -0.057 0.000 0.883 7 D HN 0.879 nan 8.370 nan 0.000 0.525 8 Y N 0.018 120.246 120.300 -0.120 0.000 2.687 8 Y HA -0.029 4.521 4.550 -0.000 0.000 0.246 8 Y C 2.394 178.269 175.900 -0.041 0.000 1.061 8 Y CA 0.686 58.758 58.100 -0.046 0.000 1.400 8 Y CB -0.491 38.018 38.460 0.083 0.000 1.325 8 Y HN 0.105 nan 8.280 nan 0.000 0.498 9 C N 0.134 119.446 119.300 0.020 0.000 2.485 9 C HA 0.474 4.934 4.460 -0.000 0.000 0.277 9 C C 1.977 176.909 174.990 -0.097 0.000 1.376 9 C CA 0.955 59.899 59.018 -0.123 0.000 1.759 9 C CB -0.399 27.375 27.740 0.057 0.000 1.970 9 C HN 0.990 nan 8.230 nan 0.000 0.509 10 G N 0.659 109.442 108.800 -0.028 0.000 2.213 10 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 10 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 10 G C 0.327 175.230 174.900 0.005 0.000 0.992 10 G CA 0.806 45.887 45.100 -0.031 0.000 0.632 10 G HN 1.245 nan 8.290 nan 0.000 0.511 11 T N -0.046 114.533 114.554 0.041 0.000 2.856 11 T HA 0.463 4.813 4.350 -0.000 0.000 0.306 11 T C -0.075 174.655 174.700 0.050 0.000 1.062 11 T CA 0.094 62.227 62.100 0.054 0.000 1.083 11 T CB 1.373 70.296 68.868 0.092 0.000 0.984 11 T HN 0.136 nan 8.240 nan 0.000 0.542 12 D N 1.132 121.556 120.400 0.041 0.000 2.389 12 D HA 0.212 4.852 4.640 -0.000 0.000 0.247 12 D C 0.235 176.563 176.300 0.047 0.000 1.128 12 D CA 0.075 54.094 54.000 0.032 0.000 0.884 12 D CB 0.722 41.536 40.800 0.023 0.000 1.194 12 D HN 0.504 nan 8.370 nan 0.000 0.441 13 I N 2.016 122.613 120.570 0.045 0.000 2.352 13 I HA -0.025 4.145 4.170 -0.000 0.000 0.290 13 I C 0.803 176.949 176.117 0.048 0.000 1.036 13 I CA -0.550 60.787 61.300 0.062 0.000 1.336 13 I CB 0.825 38.871 38.000 0.076 0.000 1.407 13 I HN 0.228 nan 8.210 nan 0.000 0.497 14 E N 10.729 130.960 120.200 0.052 0.000 2.406 14 E HA 0.089 4.439 4.350 -0.000 0.000 0.258 14 E C -2.162 174.463 176.600 0.041 0.000 1.043 14 E CA -1.420 55.005 56.400 0.042 0.000 0.929 14 E CB 0.353 30.078 29.700 0.042 0.000 0.969 14 E HN 0.198 nan 8.360 nan 0.000 0.462 15 P HA 0.003 nan 4.420 nan 0.000 0.266 15 P C 0.412 177.732 177.300 0.034 0.000 1.186 15 P CA 0.994 64.112 63.100 0.031 0.000 0.767 15 P CB 0.478 32.191 31.700 0.023 0.000 0.820 16 G N 0.765 109.587 108.800 0.038 0.000 2.273 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.280 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.280 16 G C -0.081 174.843 174.900 0.041 0.000 1.047 16 G CA 0.394 45.516 45.100 0.036 0.000 0.869 16 G HN 0.801 nan 8.290 nan 0.000 0.502 17 T N -1.456 113.129 114.554 0.053 0.000 2.840 17 T HA 0.855 5.205 4.350 -0.000 0.000 0.317 17 T C 0.403 175.153 174.700 0.083 0.000 1.401 17 T CA 0.769 62.904 62.100 0.059 0.000 1.028 17 T CB 1.893 70.793 68.868 0.054 0.000 1.317 17 T HN 2.196 nan 8.240 nan 0.000 0.495 18 G N 1.073 109.926 108.800 0.089 0.000 2.661 18 G HA2 0.173 4.133 3.960 -0.000 0.000 0.685 18 G HA3 0.173 4.133 3.960 -0.000 0.000 0.685 18 G C -0.815 174.161 174.900 0.126 0.000 1.298 18 G CA -0.493 44.681 45.100 0.124 0.000 0.855 18 G HN 0.912 nan 8.290 nan 0.000 0.560 19 T N 0.730 115.385 114.554 0.169 0.000 2.893 19 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 19 T C 0.098 174.907 174.700 0.183 0.000 1.027 19 T CA -0.385 61.805 62.100 0.149 0.000 0.988 19 T CB 1.744 70.679 68.868 0.112 0.000 1.043 19 T HN 0.802 nan 8.240 nan 0.000 0.461 20 M N 4.011 123.651 119.600 0.066 0.000 2.114 20 M HA 0.534 5.014 4.480 -0.000 0.000 0.332 20 M C -1.613 174.712 176.300 0.042 0.000 1.014 20 M CA -0.885 54.354 55.300 -0.102 0.000 0.956 20 M CB 0.503 32.881 32.600 -0.371 0.000 1.551 20 M HN 0.633 nan 8.290 nan 0.000 0.427 21 F N 6.069 126.008 119.950 -0.019 0.000 2.411 21 F HA 0.482 5.009 4.527 -0.000 0.000 0.350 21 F C -1.153 174.560 175.800 -0.145 0.000 1.114 21 F CA -0.520 57.449 58.000 -0.051 0.000 1.135 21 F CB 0.900 39.924 39.000 0.040 0.000 1.120 21 F HN 0.261 nan 8.300 nan 0.000 0.495 22 V N 7.268 126.722 119.914 -0.766 0.000 2.348 22 V HA 0.191 4.311 4.120 -0.000 0.000 0.270 22 V C 0.487 175.992 176.094 -0.983 0.000 1.037 22 V CA -0.703 61.234 62.300 -0.605 0.000 0.872 22 V CB 0.210 31.848 31.823 -0.309 0.000 1.002 22 V HN 0.696 nan 8.190 nan 0.000 0.464 23 H N 3.149 121.841 119.070 -0.629 0.000 2.730 23 H HA 0.095 4.651 4.556 -0.000 0.000 0.376 23 H C 1.125 176.318 175.328 -0.226 0.000 1.299 23 H CA 0.084 55.892 56.048 -0.401 0.000 1.447 23 H CB 1.420 31.123 29.762 -0.098 0.000 1.493 23 H HN 0.540 nan 8.280 nan 0.000 0.619 24 K N 0.543 120.965 120.400 0.036 0.000 2.009 24 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 24 K C 1.349 177.958 176.600 0.014 0.000 1.049 24 K CA 2.102 58.400 56.287 0.018 0.000 0.929 24 K CB -0.180 32.352 32.500 0.053 0.000 0.714 24 K HN 0.645 nan 8.250 nan 0.000 0.440 25 D N -1.562 118.857 120.400 0.032 0.000 2.263 25 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 25 D C 1.252 177.552 176.300 0.001 0.000 0.971 25 D CA 1.457 55.464 54.000 0.011 0.000 0.867 25 D CB -0.112 40.689 40.800 0.002 0.000 0.929 25 D HN 0.536 nan 8.370 nan 0.000 0.492 26 G N -0.754 108.048 108.800 0.003 0.000 2.255 26 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.196 26 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.196 26 G C 0.509 175.414 174.900 0.008 0.000 0.998 26 G CA 0.193 45.288 45.100 -0.009 0.000 0.656 26 G HN 0.777 nan 8.290 nan 0.000 0.490 27 A N 0.170 123.002 122.820 0.021 0.000 2.507 27 A HA 0.581 4.901 4.320 -0.000 0.000 0.235 27 A C 0.584 178.276 177.584 0.180 0.000 1.070 27 A CA 1.670 53.719 52.037 0.020 0.000 0.768 27 A CB 0.276 19.172 19.000 -0.173 0.000 1.011 27 A HN 0.783 nan 8.150 nan 0.000 0.502 28 T N 1.258 115.902 114.554 0.151 0.000 2.829 28 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 28 T C -0.561 174.244 174.700 0.175 0.000 0.999 28 T CA -0.125 62.054 62.100 0.133 0.000 0.983 28 T CB 1.348 70.249 68.868 0.054 0.000 0.968 28 T HN 0.614 nan 8.240 nan 0.000 0.446 29 T N 3.358 117.975 114.554 0.106 0.000 2.985 29 T HA 0.306 4.656 4.350 -0.000 0.000 0.315 29 T C -0.889 173.709 174.700 -0.170 0.000 1.001 29 T CA -0.675 61.450 62.100 0.041 0.000 1.016 29 T CB 0.162 69.137 68.868 0.177 0.000 0.993 29 T HN 0.503 nan 8.240 nan 0.000 0.454 30 H N 2.020 121.017 119.070 -0.122 0.000 2.646 30 H HA 0.505 5.061 4.556 -0.000 0.000 0.325 30 H C -0.574 174.636 175.328 -0.196 0.000 1.075 30 H CA -0.193 55.823 56.048 -0.053 0.000 1.421 30 H CB 0.259 30.020 29.762 -0.001 0.000 1.461 30 H HN 0.448 nan 8.280 nan 0.000 0.525 31 F N 0.697 120.751 119.950 0.173 0.000 2.508 31 F HA 0.191 4.718 4.527 -0.000 0.000 0.325 31 F C 1.155 177.030 175.800 0.123 0.000 1.090 31 F CA -0.876 57.204 58.000 0.133 0.000 0.945 31 F CB 1.300 40.332 39.000 0.053 0.000 1.156 31 F HN 0.730 nan 8.300 nan 0.000 0.463 32 C N -0.700 118.781 119.300 0.301 0.000 2.512 32 C HA 0.404 4.864 4.460 -0.000 0.000 0.276 32 C C 0.719 175.813 174.990 0.174 0.000 1.368 32 C CA 0.483 59.624 59.018 0.205 0.000 1.755 32 C CB -1.340 26.506 27.740 0.177 0.000 2.008 32 C HN 0.735 nan 8.230 nan 0.000 0.511 33 S N -0.143 115.673 115.700 0.193 0.000 2.656 33 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 33 S C 0.476 175.095 174.600 0.030 0.000 1.168 33 S CA 0.409 58.670 58.200 0.103 0.000 0.817 33 S CB 1.010 64.264 63.200 0.089 0.000 1.146 33 S HN 0.818 nan 8.310 nan 0.000 0.475 34 S N 0.733 116.413 115.700 -0.034 0.000 2.402 34 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 34 S C 1.675 176.202 174.600 -0.122 0.000 1.021 34 S CA 1.156 59.289 58.200 -0.113 0.000 0.974 34 S CB -0.709 62.435 63.200 -0.093 0.000 0.800 34 S HN 0.798 nan 8.310 nan 0.000 0.484 35 K N 0.488 120.851 120.400 -0.063 0.000 2.063 35 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 35 K C 2.000 178.603 176.600 0.006 0.000 1.048 35 K CA 1.805 58.057 56.287 -0.059 0.000 0.928 35 K CB -0.550 31.895 32.500 -0.091 0.000 0.713 35 K HN 0.539 nan 8.250 nan 0.000 0.442 36 C N 1.118 120.465 119.300 0.078 0.000 2.500 36 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 36 C C 2.284 177.058 174.990 -0.360 0.000 1.288 36 C CA 0.447 59.506 59.018 0.069 0.000 1.710 36 C CB -0.688 27.290 27.740 0.397 0.000 2.052 36 C HN 0.573 nan 8.230 nan 0.000 0.488 37 E N 1.463 121.366 120.200 -0.496 0.000 2.048 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 37 E C 1.777 178.009 176.600 -0.614 0.000 1.021 37 E CA 1.378 57.112 56.400 -1.109 0.000 0.825 37 E CB -0.350 28.736 29.700 -1.023 0.000 0.756 37 E HN 0.612 nan 8.360 nan 0.000 0.454 38 N N 0.813 119.287 118.700 -0.378 0.000 2.223 38 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 38 N C 1.470 176.886 175.510 -0.157 0.000 1.016 38 N CA 1.061 53.968 53.050 -0.238 0.000 0.863 38 N CB -0.367 38.022 38.487 -0.163 0.000 0.983 38 N HN 0.171 nan 8.380 nan 0.000 0.429 39 N N 0.752 119.377 118.700 -0.124 0.000 2.216 39 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 39 N C 1.745 177.248 175.510 -0.012 0.000 1.017 39 N CA 1.088 54.153 53.050 0.024 0.000 0.861 39 N CB -0.109 38.539 38.487 0.268 0.000 0.986 39 N HN 0.218 nan 8.380 nan 0.000 0.428 40 A N 0.901 123.570 122.820 -0.251 0.000 1.855 40 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 40 A C 1.629 179.186 177.584 -0.044 0.000 1.191 40 A CA 1.498 53.468 52.037 -0.111 0.000 0.613 40 A CB -0.551 18.341 19.000 -0.179 0.000 0.829 40 A HN 0.146 nan 8.150 nan 0.000 0.442 41 D N 0.055 120.365 120.400 -0.150 0.000 2.271 41 D HA -0.115 4.525 4.640 -0.000 0.000 0.207 41 D C 1.612 177.879 176.300 -0.055 0.000 0.983 41 D CA 0.845 54.768 54.000 -0.128 0.000 0.878 41 D CB -0.213 40.471 40.800 -0.193 0.000 0.920 41 D HN 0.461 nan 8.370 nan 0.000 0.479 42 L N -0.670 120.536 121.223 -0.029 0.000 2.554 42 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 42 L C 1.615 178.506 176.870 0.036 0.000 1.137 42 L CA 0.504 55.347 54.840 0.005 0.000 0.863 42 L CB -0.116 41.956 42.059 0.022 0.000 0.985 42 L HN 0.109 nan 8.230 nan 0.000 0.451 43 G N 0.534 109.366 108.800 0.052 0.000 2.157 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 43 G C 0.314 175.276 174.900 0.104 0.000 0.979 43 G CA -0.210 44.935 45.100 0.075 0.000 0.650 43 G HN 0.342 nan 8.290 nan 0.000 0.529 44 R N 0.542 121.124 120.500 0.137 0.000 2.531 44 R HA 0.529 4.869 4.340 -0.000 0.000 0.273 44 R C 0.011 176.438 176.300 0.212 0.000 1.070 44 R CA -0.166 56.029 56.100 0.158 0.000 1.112 44 R CB 0.684 31.096 30.300 0.186 0.000 1.049 44 R HN 0.455 nan 8.270 nan 0.000 0.508 45 E N 0.907 121.170 120.200 0.106 0.000 2.151 45 E HA 0.196 4.546 4.350 -0.000 0.000 0.275 45 E C 0.252 176.762 176.600 -0.150 0.000 0.936 45 E CA -0.420 55.987 56.400 0.012 0.000 0.777 45 E CB 1.804 31.495 29.700 -0.016 0.000 1.108 45 E HN 0.703 nan 8.360 nan 0.000 0.401 46 A N 4.122 126.659 122.820 -0.473 0.000 2.009 46 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 46 A C 1.867 179.197 177.584 -0.424 0.000 1.175 46 A CA 1.545 53.166 52.037 -0.693 0.000 0.651 46 A CB -0.419 17.956 19.000 -1.041 0.000 0.815 46 A HN 0.604 nan 8.150 nan 0.000 0.459 47 R N -0.362 119.969 120.500 -0.283 0.000 2.152 47 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 47 R C 0.737 176.943 176.300 -0.158 0.000 1.117 47 R CA 1.245 57.227 56.100 -0.197 0.000 0.981 47 R CB -0.412 29.807 30.300 -0.135 0.000 0.870 47 R HN 0.542 nan 8.270 nan 0.000 0.451 48 N N 0.593 119.211 118.700 -0.136 0.000 2.336 48 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 48 N C 0.011 175.468 175.510 -0.088 0.000 1.113 48 N CA 0.390 53.390 53.050 -0.083 0.000 0.858 48 N CB 0.571 39.036 38.487 -0.037 0.000 0.970 48 N HN 0.152 nan 8.380 nan 0.000 0.471 49 L N 1.198 122.307 121.223 -0.190 0.000 2.280 49 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 49 L C 1.176 177.829 176.870 -0.362 0.000 1.023 49 L CA -0.297 54.387 54.840 -0.261 0.000 0.819 49 L CB 1.713 43.498 42.059 -0.457 0.000 1.212 49 L HN -0.100 nan 8.230 nan 0.000 0.420 50 E N 3.426 123.539 120.200 -0.145 0.000 2.338 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 50 E C 1.308 177.887 176.600 -0.035 0.000 1.007 50 E CA 1.187 57.547 56.400 -0.068 0.000 0.849 50 E CB 0.153 29.873 29.700 0.034 0.000 0.774 50 E HN 0.762 nan 8.360 nan 0.000 0.506 51 W N 0.516 121.826 121.300 0.018 0.000 2.737 51 W HA 0.165 4.825 4.660 -0.000 0.000 0.262 51 W C 0.247 176.779 176.519 0.023 0.000 1.282 51 W CA -0.006 57.352 57.345 0.023 0.000 1.386 51 W CB -0.769 28.711 29.460 0.033 0.000 1.099 51 W HN -0.296 nan 8.180 nan 0.000 0.621 52 T N 3.236 117.380 114.554 -0.682 0.000 2.916 52 T HA -0.042 4.308 4.350 -0.000 0.000 0.303 52 T C 0.697 175.251 174.700 -0.244 0.000 1.025 52 T CA 0.295 62.044 62.100 -0.585 0.000 1.142 52 T CB 1.246 69.627 68.868 -0.811 0.000 0.947 52 T HN -0.109 nan 8.240 nan 0.000 0.544 53 D N 2.175 122.497 120.400 -0.131 0.000 2.178 53 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 53 D C 2.138 178.374 176.300 -0.107 0.000 0.980 53 D CA 1.228 55.184 54.000 -0.074 0.000 0.842 53 D CB -0.104 40.678 40.800 -0.029 0.000 0.948 53 D HN 0.514 nan 8.370 nan 0.000 0.472 54 T N 0.264 114.721 114.554 -0.162 0.000 2.595 54 T HA -0.196 4.154 4.350 -0.000 0.000 0.264 54 T C 1.991 176.599 174.700 -0.154 0.000 1.058 54 T CA 1.918 63.919 62.100 -0.165 0.000 1.166 54 T CB -0.495 68.232 68.868 -0.235 0.000 0.863 54 T HN 0.209 nan 8.240 nan 0.000 0.415 55 A N 1.861 124.562 122.820 -0.198 0.000 1.948 55 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 55 A C 1.642 179.161 177.584 -0.108 0.000 1.177 55 A CA 1.226 53.164 52.037 -0.164 0.000 0.636 55 A CB -0.414 18.459 19.000 -0.213 0.000 0.815 55 A HN 0.433 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.442 120.500 -0.097 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.066 56.100 -0.056 0.000 0.000 56 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000