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_G DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KG 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 0.002 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 1.366 121.768 120.400 0.002 0.000 2.530 2 K HA 0.295 4.615 4.320 0.000 0.000 0.338 2 K C -2.027 174.574 176.600 0.001 0.000 1.340 2 K CA -0.301 55.987 56.287 0.002 0.000 1.096 2 K CB 0.885 33.386 32.500 0.002 0.000 1.398 2 K HN 0.558 nan 8.250 nan 0.000 0.503 3 K N 1.915 122.316 120.400 0.001 0.000 2.240 3 K HA 0.476 4.796 4.320 0.000 0.000 0.237 3 K C -0.626 175.974 176.600 0.000 0.000 1.027 3 K CA -0.771 55.516 56.287 0.001 0.000 0.937 3 K CB 1.277 33.777 32.500 0.001 0.000 1.171 3 K HN 0.447 nan 8.250 nan 0.000 0.479 4 R N 0.922 121.422 120.500 -0.000 0.000 2.803 4 R HA 0.620 4.960 4.340 0.000 0.000 0.276 4 R C -1.582 174.717 176.300 -0.002 0.000 0.978 4 R CA -0.746 55.353 56.100 -0.001 0.000 0.939 4 R CB 1.136 31.436 30.300 -0.001 0.000 1.179 4 R HN 0.594 nan 8.270 nan 0.000 0.472 5 L N -0.570 120.652 121.223 -0.003 0.000 2.556 5 L HA 0.573 4.913 4.340 0.000 0.000 0.257 5 L C -1.593 175.274 176.870 -0.005 0.000 0.955 5 L CA -0.518 54.319 54.840 -0.004 0.000 0.850 5 L CB 2.733 44.789 42.059 -0.004 0.000 1.398 5 L HN 0.537 nan 8.230 nan 0.000 0.412 6 T N 4.743 119.294 114.554 -0.005 0.000 2.767 6 T HA 0.692 5.042 4.350 0.000 0.000 0.284 6 T C -0.011 174.684 174.700 -0.008 0.000 0.973 6 T CA -0.246 61.851 62.100 -0.006 0.000 0.996 6 T CB 0.941 69.806 68.868 -0.005 0.000 0.927 6 T HN 0.672 nan 8.240 nan 0.000 0.456 7 I N -0.275 120.290 120.570 -0.009 0.000 3.294 7 I HA 0.879 5.049 4.170 0.000 0.000 0.311 7 I C -0.727 175.384 176.117 -0.011 0.000 1.111 7 I CA -1.234 60.059 61.300 -0.011 0.000 0.976 7 I CB 2.529 40.520 38.000 -0.015 0.000 1.260 7 I HN 0.519 nan 8.210 nan 0.000 0.474 8 T N 1.375 115.921 114.554 -0.013 0.000 2.881 8 T HA 0.759 5.109 4.350 0.000 0.000 0.290 8 T C -0.693 173.998 174.700 -0.015 0.000 1.000 8 T CA -0.624 61.469 62.100 -0.012 0.000 0.978 8 T CB 1.676 70.538 68.868 -0.011 0.000 0.997 8 T HN 0.560 nan 8.240 nan 0.000 0.443 9 L N 1.529 122.744 121.223 -0.013 0.000 2.409 9 L HA 0.546 4.886 4.340 0.000 0.000 0.262 9 L C -0.038 176.824 176.870 -0.012 0.000 0.992 9 L CA -1.176 53.655 54.840 -0.015 0.000 0.817 9 L CB 2.580 44.630 42.059 -0.015 0.000 1.350 9 L HN 0.672 nan 8.230 nan 0.000 0.411 10 S N 0.592 116.284 115.700 -0.013 0.000 2.531 10 S HA -0.003 4.467 4.470 0.000 0.000 0.279 10 S C 0.990 175.584 174.600 -0.009 0.000 1.305 10 S CA -0.302 57.892 58.200 -0.010 0.000 1.058 10 S CB 1.340 64.534 63.200 -0.010 0.000 0.899 10 S HN 0.759 nan 8.310 nan 0.000 0.493 11 E N 3.457 123.653 120.200 -0.007 0.000 2.172 11 E HA -0.322 4.028 4.350 0.000 0.000 0.213 11 E C 1.918 178.515 176.600 -0.006 0.000 1.051 11 E CA 2.318 58.715 56.400 -0.006 0.000 0.860 11 E CB -0.241 29.456 29.700 -0.005 0.000 0.755 11 E HN 0.790 nan 8.360 nan 0.000 0.462 12 S N -0.350 115.346 115.700 -0.006 0.000 2.359 12 S HA -0.222 4.248 4.470 0.000 0.000 0.222 12 S C 2.133 176.729 174.600 -0.006 0.000 1.038 12 S CA 1.706 59.903 58.200 -0.005 0.000 1.051 12 S CB -0.904 62.293 63.200 -0.005 0.000 0.944 12 S HN 0.206 nan 8.310 nan 0.000 0.433 13 V N 2.568 122.477 119.914 -0.009 0.000 2.295 13 V HA -0.113 4.007 4.120 0.000 0.000 0.246 13 V C 2.457 178.545 176.094 -0.009 0.000 1.049 13 V CA 1.622 63.916 62.300 -0.010 0.000 1.024 13 V CB -1.168 30.645 31.823 -0.015 0.000 0.648 13 V HN 0.400 nan 8.190 nan 0.000 0.447 14 L N 0.860 122.078 121.223 -0.009 0.000 1.971 14 L HA -0.231 4.109 4.340 0.000 0.000 0.215 14 L C 2.422 179.289 176.870 -0.006 0.000 1.072 14 L CA 2.124 56.959 54.840 -0.008 0.000 0.758 14 L CB -1.106 40.949 42.059 -0.008 0.000 0.889 14 L HN 0.410 nan 8.230 nan 0.000 0.433 15 E N -0.466 119.731 120.200 -0.005 0.000 2.070 15 E HA -0.321 4.029 4.350 0.000 0.000 0.197 15 E C 1.961 178.559 176.600 -0.003 0.000 1.004 15 E CA 1.564 57.962 56.400 -0.004 0.000 0.805 15 E CB -0.429 29.269 29.700 -0.003 0.000 0.744 15 E HN 0.737 nan 8.360 nan 0.000 0.451 16 N N 0.978 119.675 118.700 -0.003 0.000 2.061 16 N HA -0.222 4.518 4.740 0.000 0.000 0.193 16 N C 1.850 177.359 175.510 -0.002 0.000 1.030 16 N CA 1.183 54.231 53.050 -0.002 0.000 0.856 16 N CB -0.260 38.225 38.487 -0.003 0.000 1.023 16 N HN 0.098 nan 8.380 nan 0.000 0.424 17 L N 1.045 122.265 121.223 -0.004 0.000 1.970 17 L HA -0.109 4.231 4.340 0.000 0.000 0.212 17 L C 2.245 179.113 176.870 -0.002 0.000 1.071 17 L CA 1.962 56.799 54.840 -0.004 0.000 0.751 17 L CB -1.599 40.456 42.059 -0.007 0.000 0.889 17 L HN 0.259 nan 8.230 nan 0.000 0.432 18 E N 0.087 120.285 120.200 -0.003 0.000 2.086 18 E HA -0.271 4.079 4.350 0.000 0.000 0.205 18 E C 2.223 178.822 176.600 -0.001 0.000 1.027 18 E CA 1.955 58.354 56.400 -0.002 0.000 0.830 18 E CB -0.184 29.515 29.700 -0.002 0.000 0.751 18 E HN 0.477 nan 8.360 nan 0.000 0.456 19 K N -0.566 119.834 120.400 -0.001 0.000 1.969 19 K HA -0.177 4.143 4.320 0.000 0.000 0.216 19 K C 2.301 178.901 176.600 0.001 0.000 1.048 19 K CA 1.946 58.233 56.287 0.000 0.000 0.948 19 K CB -0.347 32.153 32.500 0.000 0.000 0.726 19 K HN 0.223 nan 8.250 nan 0.000 0.442 20 M N 0.455 120.055 119.600 0.001 0.000 2.113 20 M HA -0.276 4.204 4.480 0.000 0.000 0.255 20 M C 2.510 178.812 176.300 0.003 0.000 1.073 20 M CA 2.010 57.312 55.300 0.003 0.000 1.091 20 M CB -0.983 31.619 32.600 0.003 0.000 1.309 20 M HN 0.267 nan 8.290 nan 0.000 0.407 21 A N 0.234 123.054 122.820 0.002 0.000 1.859 21 A HA -0.248 4.072 4.320 0.000 0.000 0.217 21 A C 2.263 179.848 177.584 0.002 0.000 1.198 21 A CA 2.368 54.406 52.037 0.002 0.000 0.629 21 A CB -0.977 18.023 19.000 0.000 0.000 0.830 21 A HN 0.510 nan 8.150 nan 0.000 0.446 22 R N -0.725 119.775 120.500 0.001 0.000 2.096 22 R HA -0.221 4.119 4.340 0.000 0.000 0.240 22 R C 2.129 178.430 176.300 0.002 0.000 1.139 22 R CA 2.043 58.144 56.100 0.001 0.000 0.952 22 R CB -0.270 30.030 30.300 0.001 0.000 0.854 22 R HN 0.545 nan 8.270 nan 0.000 0.436 23 E N 0.074 120.275 120.200 0.002 0.000 2.051 23 E HA -0.151 4.199 4.350 0.000 0.000 0.192 23 E C 1.749 178.351 176.600 0.003 0.000 0.991 23 E CA 1.733 58.134 56.400 0.002 0.000 0.799 23 E CB -0.003 29.698 29.700 0.003 0.000 0.748 23 E HN 0.401 nan 8.360 nan 0.000 0.449 24 M N -1.104 118.498 119.600 0.003 0.000 2.618 24 M HA 0.206 4.686 4.480 0.000 0.000 0.240 24 M C 0.897 177.199 176.300 0.003 0.000 1.123 24 M CA 0.642 55.944 55.300 0.004 0.000 1.060 24 M CB 0.317 32.920 32.600 0.005 0.000 1.535 24 M HN 0.199 nan 8.290 nan 0.000 0.507 25 G N 2.199 111.000 108.800 0.003 0.000 2.249 25 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 25 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 25 G C -0.207 174.694 174.900 0.002 0.000 1.036 25 G CA 0.103 45.204 45.100 0.002 0.000 0.824 25 G HN 0.475 nan 8.290 nan 0.000 0.504 26 L N -0.377 120.848 121.223 0.003 0.000 2.286 26 L HA 0.800 5.140 4.340 0.000 0.000 0.265 26 L C 1.095 177.967 176.870 0.002 0.000 1.012 26 L CA -0.659 54.183 54.840 0.003 0.000 0.818 26 L CB 1.705 43.766 42.059 0.004 0.000 1.337 26 L HN 0.331 nan 8.230 nan 0.000 0.438 27 S N -0.480 115.221 115.700 0.002 0.000 2.614 27 S HA 0.229 4.699 4.470 0.000 0.000 0.265 27 S C 0.706 175.307 174.600 0.000 0.000 1.303 27 S CA -0.560 57.641 58.200 0.001 0.000 1.000 27 S CB 1.171 64.371 63.200 0.001 0.000 0.935 27 S HN 0.673 nan 8.310 nan 0.000 0.551 28 K N 1.151 121.550 120.400 -0.001 0.000 2.057 28 K HA -0.072 4.248 4.320 0.000 0.000 0.207 28 K C 2.440 179.038 176.600 -0.002 0.000 1.049 28 K CA 1.584 57.870 56.287 -0.002 0.000 0.931 28 K CB -0.588 31.910 32.500 -0.003 0.000 0.714 28 K HN 0.585 nan 8.250 nan 0.000 0.440 29 S N 1.177 116.876 115.700 -0.001 0.000 2.370 29 S HA -0.163 4.307 4.470 0.000 0.000 0.226 29 S C 2.182 176.783 174.600 0.001 0.000 1.033 29 S CA 1.301 59.501 58.200 -0.001 0.000 1.011 29 S CB -0.257 62.943 63.200 -0.001 0.000 0.852 29 S HN 0.451 nan 8.310 nan 0.000 0.457 30 A N 1.677 124.499 122.820 0.002 0.000 1.855 30 A HA -0.096 4.224 4.320 0.000 0.000 0.215 30 A C 2.103 179.690 177.584 0.005 0.000 1.191 30 A CA 1.884 53.924 52.037 0.004 0.000 0.613 30 A CB -0.763 18.240 19.000 0.004 0.000 0.829 30 A HN 0.418 nan 8.150 nan 0.000 0.442 31 M N 0.530 120.132 119.600 0.004 0.000 2.113 31 M HA -0.187 4.293 4.480 0.000 0.000 0.255 31 M C 1.830 178.133 176.300 0.005 0.000 1.073 31 M CA 1.764 57.067 55.300 0.005 0.000 1.091 31 M CB -0.905 31.697 32.600 0.002 0.000 1.309 31 M HN 0.431 nan 8.290 nan 0.000 0.407 32 I N -1.045 119.526 120.570 0.001 0.000 2.226 32 I HA -0.303 3.867 4.170 0.000 0.000 0.245 32 I C 2.138 178.258 176.117 0.005 0.000 1.100 32 I CA 1.401 62.700 61.300 -0.002 0.000 1.374 32 I CB -0.656 37.340 38.000 -0.007 0.000 1.057 32 I HN 0.281 nan 8.210 nan 0.000 0.413 33 S N 0.505 116.210 115.700 0.007 0.000 2.359 33 S HA -0.153 4.317 4.470 0.000 0.000 0.224 33 S C 2.114 176.726 174.600 0.020 0.000 1.035 33 S CA 1.275 59.483 58.200 0.013 0.000 1.018 33 S CB -0.438 62.769 63.200 0.010 0.000 0.876 33 S HN 0.214 nan 8.310 nan 0.000 0.448 34 V N 2.273 122.198 119.914 0.018 0.000 2.220 34 V HA -0.270 3.850 4.120 0.000 0.000 0.246 34 V C 2.739 178.855 176.094 0.036 0.000 1.049 34 V CA 1.867 64.181 62.300 0.023 0.000 1.003 34 V CB -1.410 30.424 31.823 0.018 0.000 0.634 34 V HN 0.557 nan 8.190 nan 0.000 0.444 35 A N -0.395 122.445 122.820 0.033 0.000 1.896 35 A HA -0.289 4.031 4.320 0.000 0.000 0.220 35 A C 2.226 179.859 177.584 0.081 0.000 1.206 35 A CA 2.572 54.637 52.037 0.047 0.000 0.647 35 A CB -0.781 18.232 19.000 0.021 0.000 0.828 35 A HN 0.496 nan 8.150 nan 0.000 0.455 36 L N -0.939 120.319 121.223 0.058 0.000 1.970 36 L HA -0.217 4.123 4.340 0.000 0.000 0.212 36 L C 2.825 179.768 176.870 0.122 0.000 1.071 36 L CA 1.792 56.683 54.840 0.086 0.000 0.751 36 L CB -0.581 41.503 42.059 0.042 0.000 0.889 36 L HN 0.377 nan 8.230 nan 0.000 0.432 37 E N -0.015 120.229 120.200 0.073 0.000 2.048 37 E HA -0.313 4.037 4.350 0.000 0.000 0.202 37 E C 1.854 178.492 176.600 0.063 0.000 1.021 37 E CA 2.008 58.443 56.400 0.058 0.000 0.825 37 E CB -0.677 29.044 29.700 0.035 0.000 0.756 37 E HN 0.566 nan 8.360 nan 0.000 0.454 38 N N -0.499 118.240 118.700 0.065 0.000 2.021 38 N HA -0.277 4.463 4.740 0.000 0.000 0.198 38 N C 2.104 177.655 175.510 0.067 0.000 1.041 38 N CA 1.568 54.651 53.050 0.055 0.000 0.862 38 N CB -0.381 38.141 38.487 0.059 0.000 1.048 38 N HN 0.111 nan 8.380 nan 0.000 0.427 39 Y N 1.783 122.083 120.300 -0.000 0.000 2.062 39 Y HA -0.372 4.178 4.550 -0.000 0.000 0.276 39 Y C 2.502 178.402 175.900 -0.000 0.000 1.189 39 Y CA 2.446 60.546 58.100 -0.000 0.000 1.130 39 Y CB -0.674 37.786 38.460 -0.000 0.000 0.959 39 Y HN 0.112 nan 8.280 nan 0.000 0.499 40 K N 0.417 120.832 120.400 0.026 0.000 2.052 40 K HA -0.223 4.097 4.320 0.000 0.000 0.215 40 K C 0.399 176.920 176.600 -0.132 0.000 1.053 40 K CA 2.082 58.340 56.287 -0.049 0.000 0.934 40 K CB -0.250 32.271 32.500 0.036 0.000 0.717 40 K HN 0.131 nan 8.250 nan 0.000 0.450 41 K N 1.289 121.639 120.400 -0.083 0.000 2.751 41 K HA 0.220 4.540 4.320 0.000 0.000 0.252 41 K C 0.045 176.579 176.600 -0.111 0.000 1.277 41 K CA 0.112 56.352 56.287 -0.079 0.000 1.226 41 K CB 0.628 33.105 32.500 -0.038 0.000 1.658 41 K HN 0.397 nan 8.250 nan 0.000 0.303 42 G N 0.000 108.683 108.800 -0.194 0.000 5.446 42 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 42 G HN 0.000 nan 8.290 nan 0.000 0.925