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 1ea4_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQE 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 4.219 124.620 120.400 0.002 0.000 2.322 2 K HA 0.434 4.754 4.320 0.000 0.000 0.283 2 K C -0.923 175.678 176.600 0.002 0.000 1.042 2 K CA 0.027 56.315 56.287 0.002 0.000 0.958 2 K CB 1.035 33.536 32.500 0.002 0.000 0.984 2 K HN 0.644 nan 8.250 nan 0.000 0.473 3 K N 2.249 122.650 120.400 0.002 0.000 2.350 3 K HA 0.474 4.794 4.320 0.000 0.000 0.241 3 K C -0.096 176.504 176.600 0.001 0.000 0.994 3 K CA -1.044 55.244 56.287 0.001 0.000 0.839 3 K CB 1.751 34.252 32.500 0.002 0.000 1.244 3 K HN 0.213 nan 8.250 nan 0.000 0.443 4 R N 1.435 121.935 120.500 0.000 0.000 2.787 4 R HA 0.652 4.992 4.340 0.000 0.000 0.271 4 R C -0.740 175.559 176.300 -0.001 0.000 0.993 4 R CA -0.833 55.267 56.100 -0.001 0.000 0.993 4 R CB 1.252 31.551 30.300 -0.001 0.000 1.155 4 R HN 0.760 nan 8.270 nan 0.000 0.486 5 L N -2.525 118.696 121.223 -0.002 0.000 2.724 5 L HA 0.559 4.899 4.340 0.000 0.000 0.258 5 L C -1.230 175.638 176.870 -0.004 0.000 0.967 5 L CA -0.779 54.059 54.840 -0.003 0.000 0.891 5 L CB 2.551 44.608 42.059 -0.003 0.000 1.456 5 L HN 0.368 nan 8.230 nan 0.000 0.416 6 T N 3.723 118.274 114.554 -0.005 0.000 2.797 6 T HA 0.755 5.105 4.350 0.000 0.000 0.279 6 T C -0.059 174.637 174.700 -0.007 0.000 0.991 6 T CA -0.323 61.774 62.100 -0.005 0.000 0.979 6 T CB 1.333 70.198 68.868 -0.005 0.000 0.943 6 T HN 0.686 nan 8.240 nan 0.000 0.444 7 I N -0.666 119.899 120.570 -0.008 0.000 3.294 7 I HA 0.864 5.034 4.170 0.000 0.000 0.311 7 I C -0.854 175.256 176.117 -0.011 0.000 1.111 7 I CA -1.091 60.203 61.300 -0.011 0.000 0.976 7 I CB 2.510 40.502 38.000 -0.014 0.000 1.260 7 I HN 0.385 nan 8.210 nan 0.000 0.474 8 T N 3.107 117.654 114.554 -0.013 0.000 2.861 8 T HA 0.719 5.069 4.350 0.000 0.000 0.287 8 T C -0.539 174.152 174.700 -0.015 0.000 1.003 8 T CA -0.526 61.567 62.100 -0.012 0.000 0.977 8 T CB 1.674 70.535 68.868 -0.011 0.000 0.996 8 T HN 0.453 nan 8.240 nan 0.000 0.448 9 L N 1.135 122.349 121.223 -0.014 0.000 2.371 9 L HA 0.600 4.940 4.340 0.000 0.000 0.262 9 L C 0.062 176.923 176.870 -0.014 0.000 1.006 9 L CA -1.214 53.617 54.840 -0.016 0.000 0.818 9 L CB 2.258 44.306 42.059 -0.017 0.000 1.354 9 L HN 0.542 nan 8.230 nan 0.000 0.415 10 S N 0.314 116.005 115.700 -0.015 0.000 2.549 10 S HA 0.016 4.486 4.470 0.000 0.000 0.279 10 S C 0.879 175.473 174.600 -0.011 0.000 1.321 10 S CA -0.363 57.830 58.200 -0.012 0.000 1.054 10 S CB 1.513 64.705 63.200 -0.012 0.000 0.899 10 S HN 0.751 nan 8.310 nan 0.000 0.497 11 E N 3.816 124.011 120.200 -0.009 0.000 2.113 11 E HA -0.297 4.053 4.350 0.000 0.000 0.210 11 E C 2.026 178.622 176.600 -0.008 0.000 1.040 11 E CA 2.558 58.953 56.400 -0.007 0.000 0.847 11 E CB -0.470 29.227 29.700 -0.006 0.000 0.755 11 E HN 0.734 nan 8.360 nan 0.000 0.459 12 S N -0.390 115.305 115.700 -0.008 0.000 2.377 12 S HA -0.265 4.205 4.470 0.000 0.000 0.224 12 S C 2.156 176.751 174.600 -0.009 0.000 1.042 12 S CA 2.139 60.334 58.200 -0.008 0.000 1.086 12 S CB -1.232 61.964 63.200 -0.007 0.000 0.995 12 S HN 0.193 nan 8.310 nan 0.000 0.428 13 V N 2.814 122.721 119.914 -0.012 0.000 2.287 13 V HA -0.142 3.978 4.120 0.000 0.000 0.248 13 V C 2.577 178.663 176.094 -0.014 0.000 1.053 13 V CA 1.817 64.108 62.300 -0.015 0.000 1.027 13 V CB -1.341 30.470 31.823 -0.020 0.000 0.646 13 V HN 0.506 nan 8.190 nan 0.000 0.447 14 L N 0.720 121.935 121.223 -0.013 0.000 1.990 14 L HA -0.216 4.124 4.340 0.000 0.000 0.213 14 L C 2.378 179.243 176.870 -0.009 0.000 1.072 14 L CA 2.067 56.901 54.840 -0.011 0.000 0.755 14 L CB -1.066 40.987 42.059 -0.010 0.000 0.889 14 L HN 0.414 nan 8.230 nan 0.000 0.432 15 E N -0.275 119.920 120.200 -0.008 0.000 2.021 15 E HA -0.338 4.012 4.350 0.000 0.000 0.200 15 E C 2.011 178.608 176.600 -0.006 0.000 1.015 15 E CA 1.707 58.103 56.400 -0.006 0.000 0.824 15 E CB -0.481 29.215 29.700 -0.005 0.000 0.762 15 E HN 0.714 nan 8.360 nan 0.000 0.454 16 N N 0.879 119.575 118.700 -0.006 0.000 2.069 16 N HA -0.242 4.498 4.740 0.000 0.000 0.196 16 N C 1.867 177.373 175.510 -0.006 0.000 1.024 16 N CA 1.528 54.575 53.050 -0.006 0.000 0.869 16 N CB -0.311 38.172 38.487 -0.007 0.000 1.035 16 N HN 0.121 nan 8.380 nan 0.000 0.434 17 L N 1.103 122.321 121.223 -0.008 0.000 1.944 17 L HA -0.204 4.136 4.340 0.000 0.000 0.218 17 L C 1.940 178.806 176.870 -0.006 0.000 1.075 17 L CA 2.041 56.876 54.840 -0.008 0.000 0.767 17 L CB -1.357 40.695 42.059 -0.011 0.000 0.890 17 L HN 0.337 nan 8.230 nan 0.000 0.434 18 E N -0.577 119.619 120.200 -0.005 0.000 2.136 18 E HA -0.323 4.027 4.350 0.000 0.000 0.202 18 E C 2.049 178.647 176.600 -0.003 0.000 1.019 18 E CA 1.908 58.306 56.400 -0.004 0.000 0.819 18 E CB -0.173 29.524 29.700 -0.004 0.000 0.739 18 E HN 0.413 nan 8.360 nan 0.000 0.458 19 K N 0.499 120.897 120.400 -0.003 0.000 1.985 19 K HA -0.078 4.242 4.320 0.000 0.000 0.210 19 K C 2.064 178.663 176.600 -0.001 0.000 1.047 19 K CA 1.408 57.694 56.287 -0.002 0.000 0.932 19 K CB -0.470 32.029 32.500 -0.002 0.000 0.716 19 K HN 0.139 nan 8.250 nan 0.000 0.439 20 M N 0.209 119.809 119.600 -0.001 0.000 2.149 20 M HA -0.188 4.292 4.480 0.000 0.000 0.261 20 M C 2.187 178.487 176.300 0.000 0.000 1.064 20 M CA 1.799 57.099 55.300 0.000 0.000 1.102 20 M CB -0.503 32.097 32.600 0.000 0.000 1.369 20 M HN 0.231 nan 8.290 nan 0.000 0.408 21 A N 0.585 123.405 122.820 -0.001 0.000 1.851 21 A HA -0.177 4.143 4.320 0.000 0.000 0.216 21 A C 2.178 179.762 177.584 0.000 0.000 1.195 21 A CA 1.474 53.511 52.037 -0.000 0.000 0.622 21 A CB -0.653 18.346 19.000 -0.001 0.000 0.831 21 A HN 0.348 nan 8.150 nan 0.000 0.444 22 R N -0.025 120.474 120.500 -0.000 0.000 2.143 22 R HA -0.232 4.108 4.340 0.000 0.000 0.239 22 R C 2.006 178.306 176.300 0.001 0.000 1.126 22 R CA 2.184 58.284 56.100 -0.000 0.000 0.927 22 R CB -1.031 29.269 30.300 -0.000 0.000 0.860 22 R HN 0.802 nan 8.270 nan 0.000 0.433 23 E N 0.239 120.440 120.200 0.001 0.000 2.085 23 E HA -0.158 4.192 4.350 0.000 0.000 0.194 23 E C 1.872 178.474 176.600 0.002 0.000 0.994 23 E CA 1.422 57.823 56.400 0.001 0.000 0.801 23 E CB -0.175 29.526 29.700 0.002 0.000 0.743 23 E HN 0.357 nan 8.360 nan 0.000 0.453 24 M N -0.230 119.371 119.600 0.002 0.000 2.561 24 M HA 0.165 4.645 4.480 0.000 0.000 0.238 24 M C 0.921 177.223 176.300 0.002 0.000 1.131 24 M CA 0.474 55.776 55.300 0.003 0.000 1.046 24 M CB 0.519 33.121 32.600 0.004 0.000 1.532 24 M HN 0.250 nan 8.290 nan 0.000 0.497 25 G N 2.092 110.893 108.800 0.002 0.000 2.249 25 G HA2 -0.238 3.722 3.960 0.000 0.000 0.273 25 G HA3 -0.238 3.722 3.960 0.000 0.000 0.273 25 G C -0.183 174.718 174.900 0.002 0.000 1.036 25 G CA 0.148 45.249 45.100 0.002 0.000 0.824 25 G HN 0.448 nan 8.290 nan 0.000 0.504 26 L N -0.027 121.197 121.223 0.002 0.000 2.303 26 L HA 0.728 5.068 4.340 0.000 0.000 0.266 26 L C 1.167 178.038 176.870 0.001 0.000 1.011 26 L CA -0.572 54.269 54.840 0.002 0.000 0.818 26 L CB 1.849 43.909 42.059 0.002 0.000 1.326 26 L HN 0.349 nan 8.230 nan 0.000 0.435 27 S N -0.089 115.612 115.700 0.001 0.000 2.614 27 S HA 0.208 4.678 4.470 0.000 0.000 0.265 27 S C 0.755 175.354 174.600 -0.001 0.000 1.303 27 S CA -0.493 57.707 58.200 -0.000 0.000 1.000 27 S CB 1.174 64.374 63.200 -0.000 0.000 0.935 27 S HN 0.640 nan 8.310 nan 0.000 0.551 28 K N 1.070 121.469 120.400 -0.002 0.000 2.057 28 K HA -0.079 4.241 4.320 0.000 0.000 0.207 28 K C 2.479 179.077 176.600 -0.004 0.000 1.049 28 K CA 1.636 57.921 56.287 -0.004 0.000 0.931 28 K CB -0.555 31.942 32.500 -0.005 0.000 0.714 28 K HN 0.640 nan 8.250 nan 0.000 0.440 29 S N 1.216 116.914 115.700 -0.003 0.000 2.359 29 S HA -0.184 4.286 4.470 0.000 0.000 0.224 29 S C 2.195 176.795 174.600 -0.000 0.000 1.035 29 S CA 1.374 59.573 58.200 -0.002 0.000 1.018 29 S CB -0.287 62.912 63.200 -0.001 0.000 0.876 29 S HN 0.443 nan 8.310 nan 0.000 0.448 30 A N 1.526 124.347 122.820 0.001 0.000 1.858 30 A HA -0.099 4.221 4.320 0.000 0.000 0.216 30 A C 2.140 179.726 177.584 0.003 0.000 1.190 30 A CA 1.908 53.947 52.037 0.003 0.000 0.617 30 A CB -0.731 18.271 19.000 0.003 0.000 0.827 30 A HN 0.407 nan 8.150 nan 0.000 0.443 31 M N 0.206 119.807 119.600 0.002 0.000 2.088 31 M HA -0.169 4.311 4.480 0.000 0.000 0.256 31 M C 1.882 178.183 176.300 0.001 0.000 1.071 31 M CA 1.763 57.064 55.300 0.002 0.000 1.097 31 M CB -0.701 31.898 32.600 -0.001 0.000 1.315 31 M HN 0.436 nan 8.290 nan 0.000 0.406 32 I N -1.175 119.393 120.570 -0.003 0.000 2.163 32 I HA -0.362 3.808 4.170 0.000 0.000 0.243 32 I C 2.260 178.378 176.117 0.001 0.000 1.085 32 I CA 1.587 62.883 61.300 -0.006 0.000 1.347 32 I CB -0.648 37.346 38.000 -0.010 0.000 1.044 32 I HN 0.279 nan 8.210 nan 0.000 0.408 33 S N 0.294 115.997 115.700 0.005 0.000 2.359 33 S HA -0.171 4.299 4.470 0.000 0.000 0.224 33 S C 2.092 176.704 174.600 0.020 0.000 1.035 33 S CA 1.498 59.705 58.200 0.012 0.000 1.018 33 S CB -0.363 62.843 63.200 0.010 0.000 0.876 33 S HN 0.230 nan 8.310 nan 0.000 0.448 34 V N 2.213 122.138 119.914 0.017 0.000 2.231 34 V HA -0.294 3.826 4.120 0.000 0.000 0.248 34 V C 2.662 178.776 176.094 0.034 0.000 1.054 34 V CA 1.923 64.236 62.300 0.022 0.000 1.015 34 V CB -1.468 30.365 31.823 0.017 0.000 0.638 34 V HN 0.563 nan 8.190 nan 0.000 0.444 35 A N -0.132 122.705 122.820 0.028 0.000 1.859 35 A HA -0.264 4.056 4.320 0.000 0.000 0.218 35 A C 2.248 179.874 177.584 0.071 0.000 1.209 35 A CA 2.530 54.589 52.037 0.037 0.000 0.639 35 A CB -0.842 18.160 19.000 0.005 0.000 0.835 35 A HN 0.483 nan 8.150 nan 0.000 0.450 36 L N -1.017 120.235 121.223 0.048 0.000 1.963 36 L HA -0.265 4.075 4.340 0.000 0.000 0.220 36 L C 2.876 179.819 176.870 0.122 0.000 1.076 36 L CA 1.900 56.788 54.840 0.080 0.000 0.772 36 L CB -0.665 41.419 42.059 0.042 0.000 0.892 36 L HN 0.412 nan 8.230 nan 0.000 0.435 37 E N 0.010 120.254 120.200 0.074 0.000 2.033 37 E HA -0.285 4.065 4.350 0.000 0.000 0.199 37 E C 1.945 178.586 176.600 0.069 0.000 1.011 37 E CA 1.470 57.906 56.400 0.061 0.000 0.815 37 E CB -0.638 29.084 29.700 0.037 0.000 0.755 37 E HN 0.443 nan 8.360 nan 0.000 0.451 38 N N 0.076 118.819 118.700 0.070 0.000 2.061 38 N HA -0.227 4.513 4.740 0.000 0.000 0.193 38 N C 2.018 177.584 175.510 0.093 0.000 1.030 38 N CA 1.295 54.384 53.050 0.065 0.000 0.856 38 N CB -0.358 38.166 38.487 0.061 0.000 1.023 38 N HN 0.161 nan 8.380 nan 0.000 0.424 39 Y N 2.329 122.629 120.300 -0.000 0.000 2.081 39 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 39 Y C 2.604 178.504 175.900 -0.000 0.000 1.163 39 Y CA 2.104 60.204 58.100 -0.000 0.000 1.135 39 Y CB -0.576 37.884 38.460 -0.000 0.000 0.970 39 Y HN -0.021 nan 8.280 nan 0.000 0.498 40 K N 1.519 121.940 120.400 0.036 0.000 2.001 40 K HA -0.304 4.016 4.320 0.000 0.000 0.214 40 K C 2.167 178.704 176.600 -0.106 0.000 1.050 40 K CA 2.447 58.697 56.287 -0.062 0.000 0.934 40 K CB -0.794 31.723 32.500 0.028 0.000 0.718 40 K HN 0.502 nan 8.250 nan 0.000 0.443 41 K N 0.103 120.474 120.400 -0.049 0.000 2.242 41 K HA -0.165 4.155 4.320 0.000 0.000 0.206 41 K C 1.901 178.451 176.600 -0.083 0.000 1.045 41 K CA 2.074 58.332 56.287 -0.048 0.000 0.930 41 K CB -0.879 31.608 32.500 -0.022 0.000 0.726 41 K HN 0.278 nan 8.250 nan 0.000 0.462 42 G N 0.692 109.411 108.800 -0.136 0.000 2.732 42 G HA2 -0.355 3.605 3.960 0.000 0.000 0.222 42 G HA3 -0.355 3.605 3.960 0.000 0.000 0.222 42 G C 0.224 175.036 174.900 -0.147 0.000 1.203 42 G CA 1.472 46.465 45.100 -0.178 0.000 0.780 42 G HN 0.526 nan 8.290 nan 0.000 0.621 43 Q N 0.386 120.086 119.800 -0.166 0.000 2.312 43 Q HA 0.500 4.840 4.340 0.000 0.000 0.236 43 Q C 0.346 176.303 176.000 -0.073 0.000 0.965 43 Q CA -0.391 55.345 55.803 -0.112 0.000 0.894 43 Q CB 0.756 29.425 28.738 -0.114 0.000 1.225 43 Q HN 0.492 nan 8.270 nan 0.000 0.478 44 E N 0.000 120.168 120.200 -0.053 0.000 0.000 44 E HA 0.000 4.350 4.350 0.000 0.000 0.000 44 E CA 0.000 56.377 56.400 -0.038 0.000 0.000 44 E CB 0.000 29.680 29.700 -0.034 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000