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 3ej7_1_H DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.406 177.300 0.177 0.000 1.155 1 P CA 0.000 63.157 63.100 0.095 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 F N 1.772 121.721 119.950 -0.002 0.000 2.499 2 F HA 0.617 5.144 4.527 -0.000 0.000 0.333 2 F C -1.160 174.636 175.800 -0.007 0.000 1.138 2 F CA -1.354 56.643 58.000 -0.005 0.000 0.945 2 F CB 0.835 39.834 39.000 -0.002 0.000 1.181 2 F HN 0.163 nan 8.300 nan 0.000 0.435 3 I N 5.351 125.777 120.570 -0.240 0.000 2.330 3 I HA 0.311 4.481 4.170 0.000 0.000 0.289 3 I C -0.523 175.248 176.117 -0.575 0.000 1.001 3 I CA -0.444 60.635 61.300 -0.368 0.000 1.193 3 I CB 1.612 39.528 38.000 -0.140 0.000 1.345 3 I HN 0.573 nan 8.210 nan 0.000 0.461 4 E N 6.011 125.801 120.200 -0.684 0.000 2.151 4 E HA 0.511 4.861 4.350 0.000 0.000 0.275 4 E C -1.586 174.784 176.600 -0.383 0.000 0.936 4 E CA -0.583 55.487 56.400 -0.551 0.000 0.777 4 E CB 1.232 30.588 29.700 -0.574 0.000 1.108 4 E HN 0.638 nan 8.360 nan 0.000 0.401 5 C N 4.768 123.859 119.300 -0.348 0.000 2.369 5 C HA 0.449 4.909 4.460 0.000 0.000 0.322 5 C C -0.765 174.059 174.990 -0.277 0.000 1.258 5 C CA -0.889 57.990 59.018 -0.231 0.000 1.487 5 C CB 0.288 27.960 27.740 -0.114 0.000 2.165 5 C HN 0.708 nan 8.230 nan 0.000 0.483 6 H N 3.856 122.957 119.070 0.053 0.000 2.551 6 H HA 0.626 5.182 4.556 -0.000 0.000 0.321 6 H C -0.145 175.258 175.328 0.126 0.000 1.028 6 H CA 0.064 56.204 56.048 0.153 0.000 1.215 6 H CB 1.409 31.244 29.762 0.121 0.000 1.414 6 H HN 0.769 nan 8.280 nan 0.000 0.480 7 I N -0.591 120.125 120.570 0.243 0.000 3.108 7 I HA 0.800 4.970 4.170 0.000 0.000 0.312 7 I C -0.072 176.143 176.117 0.162 0.000 1.095 7 I CA -1.472 59.916 61.300 0.147 0.000 1.000 7 I CB 1.873 39.913 38.000 0.065 0.000 1.229 7 I HN 0.411 nan 8.210 nan 0.000 0.454 8 A N 1.817 124.698 122.820 0.101 0.000 2.407 8 A HA 0.501 4.821 4.320 0.000 0.000 0.248 8 A C 0.579 178.193 177.584 0.051 0.000 1.082 8 A CA 0.082 52.169 52.037 0.084 0.000 0.785 8 A CB -0.166 18.867 19.000 0.055 0.000 1.020 8 A HN 0.871 nan 8.150 nan 0.000 0.489 9 T N -0.511 114.067 114.554 0.040 0.000 2.906 9 T HA 0.458 4.808 4.350 0.000 0.000 0.320 9 T C 1.140 175.849 174.700 0.015 0.000 1.088 9 T CA 0.370 62.479 62.100 0.015 0.000 1.120 9 T CB 1.090 69.964 68.868 0.011 0.000 1.000 9 T HN 2.223 nan 8.240 nan 0.000 0.550 10 G N 0.379 109.184 108.800 0.007 0.000 2.813 10 G HA2 -0.051 3.909 3.960 0.000 0.000 0.194 10 G HA3 -0.051 3.909 3.960 0.000 0.000 0.194 10 G C -0.262 174.641 174.900 0.004 0.000 1.010 10 G CA -0.578 44.526 45.100 0.007 0.000 0.771 10 G HN 0.733 nan 8.290 nan 0.000 0.485 11 L N 2.874 124.098 121.223 0.003 0.000 2.417 11 L HA 0.609 4.949 4.340 0.000 0.000 0.268 11 L C 1.566 178.436 176.870 -0.001 0.000 1.158 11 L CA 0.194 55.035 54.840 0.001 0.000 0.819 11 L CB 1.231 43.290 42.059 0.001 0.000 1.112 11 L HN 0.532 nan 8.230 nan 0.000 0.458 12 S N 1.396 117.095 115.700 -0.001 0.000 2.589 12 S HA 0.119 4.590 4.470 0.000 0.000 0.265 12 S C 1.185 175.783 174.600 -0.003 0.000 1.342 12 S CA -0.025 58.173 58.200 -0.002 0.000 1.005 12 S CB 0.787 63.986 63.200 -0.001 0.000 0.909 12 S HN 0.516 nan 8.310 nan 0.000 0.555 13 V N 1.652 121.564 119.914 -0.003 0.000 2.343 13 V HA -0.070 4.050 4.120 0.000 0.000 0.247 13 V C 2.630 178.722 176.094 -0.003 0.000 1.051 13 V CA 2.504 64.801 62.300 -0.004 0.000 1.036 13 V CB -1.447 30.374 31.823 -0.004 0.000 0.654 13 V HN 1.046 nan 8.190 nan 0.000 0.451 14 A N 0.255 123.074 122.820 -0.002 0.000 1.877 14 A HA -0.241 4.079 4.320 0.000 0.000 0.216 14 A C 2.286 179.869 177.584 -0.002 0.000 1.186 14 A CA 2.090 54.126 52.037 -0.002 0.000 0.620 14 A CB -0.728 18.272 19.000 -0.001 0.000 0.822 14 A HN 0.539 nan 8.150 nan 0.000 0.443 15 R N 0.242 120.741 120.500 -0.002 0.000 2.096 15 R HA -0.056 4.284 4.340 0.000 0.000 0.235 15 R C 1.958 178.256 176.300 -0.003 0.000 1.127 15 R CA 1.979 58.078 56.100 -0.002 0.000 0.968 15 R CB -0.420 29.879 30.300 -0.001 0.000 0.861 15 R HN 0.604 nan 8.270 nan 0.000 0.440 16 K N -0.392 120.006 120.400 -0.004 0.000 2.103 16 K HA -0.077 4.243 4.320 0.000 0.000 0.204 16 K C 2.065 178.662 176.600 -0.005 0.000 1.052 16 K CA 1.146 57.430 56.287 -0.006 0.000 0.945 16 K CB 0.017 32.513 32.500 -0.008 0.000 0.722 16 K HN 0.199 nan 8.250 nan 0.000 0.443 17 Q N 0.613 120.411 119.800 -0.004 0.000 2.119 17 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 17 Q C 2.146 178.145 176.000 -0.002 0.000 0.972 17 Q CA 1.300 57.102 55.803 -0.002 0.000 0.847 17 Q CB -0.084 28.653 28.738 -0.002 0.000 0.903 17 Q HN 0.246 nan 8.270 nan 0.000 0.433 18 Q N 1.006 120.804 119.800 -0.002 0.000 2.096 18 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 18 Q C 1.944 177.942 176.000 -0.003 0.000 0.982 18 Q CA 1.045 56.846 55.803 -0.002 0.000 0.850 18 Q CB -0.513 28.224 28.738 -0.002 0.000 0.901 18 Q HN 0.281 nan 8.270 nan 0.000 0.422 19 L N -0.064 121.156 121.223 -0.004 0.000 2.013 19 L HA -0.150 4.190 4.340 0.000 0.000 0.212 19 L C 2.084 178.950 176.870 -0.007 0.000 1.073 19 L CA 1.796 56.633 54.840 -0.006 0.000 0.753 19 L CB -0.694 41.361 42.059 -0.007 0.000 0.890 19 L HN 0.402 nan 8.230 nan 0.000 0.432 20 I N -0.970 119.597 120.570 -0.005 0.000 2.179 20 I HA -0.314 3.856 4.170 0.000 0.000 0.242 20 I C 2.648 178.765 176.117 -0.000 0.000 1.088 20 I CA 1.214 62.512 61.300 -0.003 0.000 1.357 20 I CB -0.330 37.670 38.000 0.001 0.000 1.051 20 I HN 0.257 nan 8.210 nan 0.000 0.409 21 R N 0.536 121.036 120.500 0.000 0.000 2.091 21 R HA -0.196 4.144 4.340 0.000 0.000 0.238 21 R C 1.807 178.107 176.300 -0.000 0.000 1.136 21 R CA 1.730 57.831 56.100 0.001 0.000 0.959 21 R CB -0.337 29.964 30.300 0.000 0.000 0.856 21 R HN 0.376 nan 8.270 nan 0.000 0.437 22 D N -0.305 120.094 120.400 -0.002 0.000 2.194 22 D HA -0.058 4.582 4.640 0.000 0.000 0.204 22 D C 1.921 178.218 176.300 -0.004 0.000 0.964 22 D CA 0.661 54.659 54.000 -0.003 0.000 0.846 22 D CB 0.042 40.840 40.800 -0.004 0.000 0.962 22 D HN -0.017 nan 8.370 nan 0.000 0.490 23 V N 1.033 120.943 119.914 -0.007 0.000 2.307 23 V HA -0.199 3.921 4.120 0.000 0.000 0.245 23 V C 2.465 178.556 176.094 -0.004 0.000 1.045 23 V CA 1.075 63.369 62.300 -0.010 0.000 1.024 23 V CB -0.257 31.556 31.823 -0.017 0.000 0.651 23 V HN 0.154 nan 8.190 nan 0.000 0.449 24 I N 0.299 120.870 120.570 0.001 0.000 2.179 24 I HA -0.251 3.919 4.170 0.000 0.000 0.242 24 I C 2.382 178.501 176.117 0.004 0.000 1.088 24 I CA 2.080 63.383 61.300 0.006 0.000 1.357 24 I CB -0.424 37.581 38.000 0.010 0.000 1.051 24 I HN 0.380 nan 8.210 nan 0.000 0.409 25 D N 0.604 121.005 120.400 0.002 0.000 2.092 25 D HA -0.175 4.465 4.640 0.000 0.000 0.193 25 D C 2.153 178.453 176.300 0.000 0.000 0.994 25 D CA 1.469 55.470 54.000 0.002 0.000 0.828 25 D CB -0.031 40.769 40.800 0.001 0.000 0.963 25 D HN 0.075 nan 8.370 nan 0.000 0.450 26 V N -0.051 119.862 119.914 -0.001 0.000 2.407 26 V HA -0.214 3.906 4.120 0.000 0.000 0.248 26 V C 2.501 178.594 176.094 -0.002 0.000 1.055 26 V CA 2.088 64.386 62.300 -0.003 0.000 1.049 26 V CB -0.703 31.117 31.823 -0.005 0.000 0.662 26 V HN 0.330 nan 8.190 nan 0.000 0.455 27 T N 0.121 114.674 114.554 -0.002 0.000 2.770 27 T HA -0.175 4.175 4.350 0.000 0.000 0.263 27 T C 1.841 176.543 174.700 0.003 0.000 1.039 27 T CA 1.700 63.799 62.100 -0.001 0.000 1.142 27 T CB -0.459 68.410 68.868 0.001 0.000 0.868 27 T HN 0.547 nan 8.240 nan 0.000 0.435 28 N N 1.145 119.848 118.700 0.004 0.000 2.094 28 N HA -0.146 4.594 4.740 0.000 0.000 0.191 28 N C 1.618 177.130 175.510 0.004 0.000 1.023 28 N CA 1.543 54.596 53.050 0.005 0.000 0.857 28 N CB -0.057 38.433 38.487 0.005 0.000 1.013 28 N HN 0.381 nan 8.380 nan 0.000 0.426 29 K N -0.743 119.658 120.400 0.002 0.000 2.166 29 K HA 0.059 4.379 4.320 0.000 0.000 0.201 29 K C 2.212 178.813 176.600 0.001 0.000 1.052 29 K CA 1.064 57.352 56.287 0.002 0.000 0.969 29 K CB -0.055 32.445 32.500 0.001 0.000 0.761 29 K HN 0.282 nan 8.250 nan 0.000 0.459 30 S N 0.673 116.373 115.700 0.000 0.000 2.406 30 S HA -0.031 4.439 4.470 0.000 0.000 0.228 30 S C 1.810 176.410 174.600 0.001 0.000 1.020 30 S CA 0.826 59.026 58.200 -0.000 0.000 0.965 30 S CB -0.044 63.155 63.200 -0.002 0.000 0.798 30 S HN 0.234 nan 8.310 nan 0.000 0.488 31 I N -0.274 120.297 120.570 0.002 0.000 4.456 31 I HA 0.319 4.489 4.170 0.000 0.000 0.329 31 I C 1.667 177.787 176.117 0.005 0.000 1.313 31 I CA 0.504 61.806 61.300 0.003 0.000 1.205 31 I CB 0.866 38.869 38.000 0.004 0.000 1.179 31 I HN 0.541 nan 8.210 nan 0.000 0.419 32 G N 0.724 109.527 108.800 0.005 0.000 2.217 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 32 G C 0.406 175.310 174.900 0.007 0.000 0.990 32 G CA 0.251 45.354 45.100 0.005 0.000 0.627 32 G HN 0.300 nan 8.290 nan 0.000 0.522 33 S N 1.619 117.324 115.700 0.009 0.000 2.525 33 S HA 0.324 4.794 4.470 0.000 0.000 0.285 33 S C 0.343 174.949 174.600 0.010 0.000 1.283 33 S CA 0.038 58.245 58.200 0.011 0.000 1.072 33 S CB 1.232 64.442 63.200 0.016 0.000 0.867 33 S HN 0.465 nan 8.310 nan 0.000 0.492 34 D N 3.023 123.429 120.400 0.010 0.000 2.443 34 D HA 0.047 4.687 4.640 0.000 0.000 0.239 34 D C -1.552 174.754 176.300 0.010 0.000 1.136 34 D CA -1.735 52.270 54.000 0.008 0.000 0.879 34 D CB 0.968 41.772 40.800 0.007 0.000 1.195 34 D HN 0.124 nan 8.370 nan 0.000 0.443 35 P HA -0.167 nan 4.420 nan 0.000 0.217 35 P C 0.881 178.189 177.300 0.012 0.000 1.148 35 P CA 1.501 64.608 63.100 0.011 0.000 0.834 35 P CB 0.182 31.887 31.700 0.008 0.000 0.783 36 K N -0.503 119.902 120.400 0.009 0.000 2.360 36 K HA -0.063 4.257 4.320 0.000 0.000 0.201 36 K C 1.710 178.316 176.600 0.010 0.000 1.046 36 K CA 1.031 57.323 56.287 0.008 0.000 0.945 36 K CB -0.411 32.093 32.500 0.005 0.000 0.750 36 K HN 0.363 nan 8.250 nan 0.000 0.464 37 I N -2.378 118.200 120.570 0.014 0.000 3.976 37 I HA 0.242 4.412 4.170 0.000 0.000 0.337 37 I C -0.029 176.106 176.117 0.030 0.000 1.359 37 I CA -0.385 60.925 61.300 0.018 0.000 1.098 37 I CB 0.374 38.384 38.000 0.016 0.000 1.027 37 I HN -0.162 nan 8.210 nan 0.000 0.394 38 I N 3.159 123.748 120.570 0.033 0.000 2.331 38 I HA 0.326 4.496 4.170 0.000 0.000 0.292 38 I C -0.567 175.590 176.117 0.066 0.000 0.998 38 I CA -0.240 61.089 61.300 0.049 0.000 1.267 38 I CB 0.903 38.925 38.000 0.035 0.000 1.386 38 I HN 0.222 nan 8.210 nan 0.000 0.476 39 N N 6.170 124.940 118.700 0.118 0.000 2.284 39 N HA 0.587 5.327 4.740 0.000 0.000 0.300 39 N C -1.135 174.530 175.510 0.259 0.000 1.047 39 N CA -0.455 52.689 53.050 0.156 0.000 0.821 39 N CB 3.066 41.629 38.487 0.127 0.000 1.337 39 N HN 0.158 nan 8.380 nan 0.000 0.482 40 V N 1.927 121.959 119.914 0.196 0.000 2.709 40 V HA 0.493 4.613 4.120 0.000 0.000 0.308 40 V C -0.364 175.841 176.094 0.184 0.000 1.062 40 V CA -0.790 61.600 62.300 0.150 0.000 0.901 40 V CB 2.749 34.602 31.823 0.051 0.000 1.003 40 V HN 0.488 nan 8.190 nan 0.000 0.425 41 L N 4.831 126.157 121.223 0.172 0.000 2.381 41 L HA 0.613 4.953 4.340 0.000 0.000 0.274 41 L C -1.305 175.548 176.870 -0.027 0.000 0.988 41 L CA -0.553 54.362 54.840 0.126 0.000 0.824 41 L CB 1.720 43.945 42.059 0.277 0.000 1.263 41 L HN 0.551 nan 8.230 nan 0.000 0.410 42 L N 5.571 126.776 121.223 -0.031 0.000 2.307 42 L HA 0.637 4.977 4.340 0.000 0.000 0.284 42 L C -1.147 175.681 176.870 -0.071 0.000 1.023 42 L CA -0.597 54.202 54.840 -0.068 0.000 0.810 42 L CB 1.984 44.020 42.059 -0.039 0.000 1.231 42 L HN 0.352 nan 8.230 nan 0.000 0.423 43 V N 3.941 123.796 119.914 -0.098 0.000 2.531 43 V HA 0.392 4.512 4.120 0.000 0.000 0.301 43 V C -0.577 175.406 176.094 -0.185 0.000 1.034 43 V CA -0.843 61.391 62.300 -0.109 0.000 0.865 43 V CB 1.966 33.810 31.823 0.035 0.000 0.995 43 V HN 0.718 nan 8.190 nan 0.000 0.424 44 E N 4.185 124.208 120.200 -0.295 0.000 2.191 44 E HA 0.593 4.943 4.350 0.000 0.000 0.278 44 E C -1.146 175.195 176.600 -0.431 0.000 0.972 44 E CA -0.756 55.510 56.400 -0.224 0.000 0.804 44 E CB 1.744 31.382 29.700 -0.103 0.000 1.110 44 E HN 0.692 nan 8.360 nan 0.000 0.394 45 H N 0.228 119.327 119.070 0.048 0.000 2.747 45 H HA 0.400 4.957 4.556 0.000 0.000 0.371 45 H C -0.416 174.925 175.328 0.021 0.000 1.161 45 H CA -1.031 55.038 56.048 0.035 0.000 1.167 45 H CB 1.836 31.618 29.762 0.033 0.000 1.732 45 H HN 0.640 nan 8.280 nan 0.000 0.544 46 A N 1.383 124.281 122.820 0.131 0.000 2.531 46 A HA -0.006 4.314 4.320 0.000 0.000 0.236 46 A C 1.293 178.921 177.584 0.073 0.000 1.062 46 A CA -0.137 51.947 52.037 0.078 0.000 0.760 46 A CB 0.180 19.212 19.000 0.053 0.000 0.995 46 A HN 0.824 nan 8.150 nan 0.000 0.501 47 E N 1.967 122.196 120.200 0.048 0.000 2.204 47 E HA -0.198 4.152 4.350 0.000 0.000 0.195 47 E C 2.083 178.695 176.600 0.020 0.000 0.990 47 E CA 1.193 57.614 56.400 0.035 0.000 0.821 47 E CB -0.187 29.528 29.700 0.025 0.000 0.750 47 E HN 0.828 nan 8.360 nan 0.000 0.477 48 A N 1.755 124.586 122.820 0.020 0.000 2.019 48 A HA -0.163 4.157 4.320 0.000 0.000 0.219 48 A C 1.526 179.111 177.584 0.002 0.000 1.164 48 A CA 1.242 53.284 52.037 0.010 0.000 0.644 48 A CB -0.331 18.675 19.000 0.011 0.000 0.805 48 A HN 0.124 nan 8.150 nan 0.000 0.449 49 N N -0.818 117.887 118.700 0.007 0.000 2.370 49 N HA 0.260 5.000 4.740 0.000 0.000 0.198 49 N C -0.303 175.169 175.510 -0.063 0.000 1.156 49 N CA 0.376 53.416 53.050 -0.016 0.000 0.839 49 N CB 0.162 38.656 38.487 0.010 0.000 0.989 49 N HN 0.492 nan 8.380 nan 0.000 0.468 50 M N -0.415 119.157 119.600 -0.046 0.000 2.501 50 M HA 0.310 4.790 4.480 0.000 0.000 0.293 50 M C -0.421 175.855 176.300 -0.041 0.000 1.192 50 M CA -0.948 54.312 55.300 -0.066 0.000 0.886 50 M CB 2.214 34.781 32.600 -0.054 0.000 1.710 50 M HN -0.071 nan 8.290 nan 0.000 0.457 51 S N 1.726 117.398 115.700 -0.046 0.000 2.552 51 S HA 0.111 4.581 4.470 0.000 0.000 0.289 51 S C 0.917 175.505 174.600 -0.020 0.000 1.304 51 S CA -0.652 57.529 58.200 -0.031 0.000 1.063 51 S CB 0.728 63.907 63.200 -0.034 0.000 0.848 51 S HN 0.848 nan 8.310 nan 0.000 0.499 52 I N 0.845 121.406 120.570 -0.014 0.000 2.162 52 I HA -0.092 4.078 4.170 0.000 0.000 0.238 52 I C 1.601 177.712 176.117 -0.009 0.000 1.076 52 I CA 2.078 63.372 61.300 -0.009 0.000 1.353 52 I CB 0.031 38.026 38.000 -0.007 0.000 1.063 52 I HN 0.774 nan 8.210 nan 0.000 0.408 53 S N -1.308 114.385 115.700 -0.011 0.000 3.299 53 S HA 0.289 4.759 4.470 0.000 0.000 0.213 53 S C 0.440 175.033 174.600 -0.013 0.000 0.997 53 S CA 0.200 58.393 58.200 -0.011 0.000 1.189 53 S CB -0.412 62.783 63.200 -0.008 0.000 1.106 53 S HN 0.626 nan 8.310 nan 0.000 0.403 54 G N 0.000 108.794 108.800 -0.011 0.000 5.446 54 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 54 G HN 0.000 nan 8.290 nan 0.000 0.925