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 1sfo_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.582 177.584 -0.003 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 25 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 26 T N 0.483 115.034 114.554 -0.005 0.000 3.589 26 T HA 0.030 4.378 4.350 -0.003 0.000 0.398 26 T C -0.551 174.149 174.700 0.000 0.000 0.765 26 T CA 0.446 62.544 62.100 -0.003 0.000 2.111 26 T CB -2.224 66.645 68.868 0.001 0.000 1.762 26 T HN 1.594 nan 8.240 nan 0.000 0.827 27 L N -1.014 120.204 121.223 -0.008 0.000 2.286 27 L HA 0.879 5.217 4.340 -0.003 0.000 0.265 27 L C 0.616 177.472 176.870 -0.024 0.000 1.012 27 L CA -1.051 53.785 54.840 -0.007 0.000 0.818 27 L CB 1.713 43.764 42.059 -0.014 0.000 1.337 27 L HN 0.168 nan 8.230 nan 0.000 0.438 28 K N -0.712 119.678 120.400 -0.016 0.000 2.826 28 K HA 0.277 4.595 4.320 -0.003 0.000 0.195 28 K C -0.491 175.916 176.600 -0.322 0.000 1.516 28 K CA 0.135 56.369 56.287 -0.090 0.000 1.213 28 K CB 0.786 33.355 32.500 0.114 0.000 1.762 28 K HN 0.536 nan 8.250 nan 0.000 0.583 29 Y N -0.116 120.187 120.300 0.006 0.000 3.048 29 Y HA 0.587 5.136 4.550 -0.002 0.000 0.305 29 Y C -0.708 175.197 175.900 0.009 0.000 1.538 29 Y CA -0.972 57.133 58.100 0.008 0.000 1.082 29 Y CB 1.503 39.967 38.460 0.008 0.000 1.388 29 Y HN -0.191 nan 8.280 nan 0.000 0.557 30 I N 0.795 121.472 120.570 0.178 0.000 2.758 30 I HA 0.134 4.302 4.170 -0.003 0.000 0.283 30 I C -1.248 174.929 176.117 0.100 0.000 1.566 30 I CA -0.513 60.844 61.300 0.096 0.000 1.084 30 I CB 1.212 39.245 38.000 0.053 0.000 1.469 30 I HN 0.692 nan 8.210 nan 0.000 0.422 31 C N 4.302 123.651 119.300 0.081 0.000 2.604 31 C HA 0.754 5.213 4.460 -0.003 0.000 0.396 31 C C 1.874 176.901 174.990 0.062 0.000 1.282 31 C CA 0.561 59.624 59.018 0.075 0.000 2.292 31 C CB 1.116 28.895 27.740 0.066 0.000 2.633 31 C HN 0.997 nan 8.230 nan 0.000 0.620 32 A N 1.810 124.666 122.820 0.060 0.000 1.872 32 A HA -0.002 4.316 4.320 -0.003 0.000 0.214 32 A C 2.186 179.788 177.584 0.029 0.000 1.187 32 A CA 1.439 53.501 52.037 0.042 0.000 0.614 32 A CB -0.697 18.325 19.000 0.037 0.000 0.826 32 A HN 0.974 nan 8.150 nan 0.000 0.442 33 E N -0.494 119.727 120.200 0.034 0.000 2.051 33 E HA -0.210 4.139 4.350 -0.003 0.000 0.192 33 E C 2.245 178.858 176.600 0.022 0.000 0.991 33 E CA 1.835 58.245 56.400 0.016 0.000 0.799 33 E CB -0.270 29.441 29.700 0.019 0.000 0.748 33 E HN 0.878 nan 8.360 nan 0.000 0.449 34 C N -2.033 117.288 119.300 0.036 0.000 2.535 34 C HA 0.334 4.792 4.460 -0.003 0.000 0.310 34 C C 1.096 176.101 174.990 0.025 0.000 1.344 34 C CA 0.067 59.103 59.018 0.030 0.000 1.831 34 C CB 0.544 28.305 27.740 0.036 0.000 2.284 34 C HN 0.182 nan 8.230 nan 0.000 0.523 35 S N 0.562 116.280 115.700 0.030 0.000 3.728 35 S HA -0.067 4.401 4.470 -0.003 0.000 0.286 35 S C -0.110 174.507 174.600 0.028 0.000 1.198 35 S CA 0.638 58.855 58.200 0.027 0.000 0.774 35 S CB -2.006 61.206 63.200 0.020 0.000 0.908 35 S HN 1.185 nan 8.310 nan 0.000 0.631 36 S N 1.305 117.026 115.700 0.034 0.000 2.499 36 S HA 0.438 4.907 4.470 -0.003 0.000 0.279 36 S C 0.134 174.758 174.600 0.040 0.000 1.219 36 S CA -0.531 57.689 58.200 0.033 0.000 1.062 36 S CB 0.515 63.735 63.200 0.033 0.000 0.978 36 S HN 0.329 nan 8.310 nan 0.000 0.489 37 K N 4.141 124.562 120.400 0.034 0.000 2.054 37 K HA 0.144 4.463 4.320 -0.003 0.000 0.242 37 K C -0.554 176.077 176.600 0.052 0.000 1.157 37 K CA -0.299 56.012 56.287 0.039 0.000 1.079 37 K CB -0.197 32.319 32.500 0.026 0.000 1.331 37 K HN 0.414 nan 8.250 nan 0.000 0.317 38 L N 0.787 122.055 121.223 0.075 0.000 2.479 38 L HA 0.284 4.623 4.340 -0.003 0.000 0.249 38 L C 0.464 177.406 176.870 0.121 0.000 1.178 38 L CA 0.173 55.062 54.840 0.082 0.000 0.811 38 L CB 1.297 43.406 42.059 0.084 0.000 1.187 38 L HN 0.436 nan 8.230 nan 0.000 0.480 39 S N 0.862 116.633 115.700 0.119 0.000 2.428 39 S HA 0.622 5.091 4.470 -0.003 0.000 0.269 39 S C -1.370 173.291 174.600 0.102 0.000 1.026 39 S CA -0.497 57.801 58.200 0.163 0.000 1.019 39 S CB -0.119 63.141 63.200 0.100 0.000 1.191 39 S HN 0.444 nan 8.310 nan 0.000 0.429 40 L N 2.656 123.930 121.223 0.086 0.000 2.397 40 L HA 0.727 5.066 4.340 -0.003 0.000 0.251 40 L C -0.056 176.806 176.870 -0.013 0.000 1.064 40 L CA -0.738 54.107 54.840 0.007 0.000 0.859 40 L CB 2.404 44.440 42.059 -0.038 0.000 1.468 40 L HN 0.707 nan 8.230 nan 0.000 0.411 41 S N -0.298 115.388 115.700 -0.024 0.000 2.586 41 S HA 0.515 4.984 4.470 -0.003 0.000 0.274 41 S C -0.605 173.973 174.600 -0.037 0.000 1.281 41 S CA -0.903 57.286 58.200 -0.018 0.000 1.035 41 S CB 1.005 64.200 63.200 -0.009 0.000 0.962 41 S HN 0.498 nan 8.310 nan 0.000 0.512 42 R N 0.886 121.375 120.500 -0.018 0.000 2.507 42 R HA 0.366 4.704 4.340 -0.003 0.000 0.341 42 R C 0.121 176.407 176.300 -0.023 0.000 0.960 42 R CA 0.305 56.392 56.100 -0.021 0.000 1.032 42 R CB -1.466 28.831 30.300 -0.004 0.000 0.933 42 R HN 0.749 nan 8.270 nan 0.000 0.418 43 T N 0.633 115.167 114.554 -0.034 0.000 5.256 43 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 43 T C -0.298 174.382 174.700 -0.034 0.000 2.211 43 T CA 0.803 62.885 62.100 -0.030 0.000 3.795 43 T CB -1.103 67.753 68.868 -0.019 0.000 0.256 43 T HN 0.811 nan 8.240 nan 0.000 1.126 44 D N -0.072 120.301 120.400 -0.047 0.000 2.623 44 D HA 0.641 5.279 4.640 -0.003 0.000 0.252 44 D C 1.559 177.821 176.300 -0.062 0.000 1.294 44 D CA 0.848 54.820 54.000 -0.046 0.000 0.824 44 D CB -0.008 40.766 40.800 -0.044 0.000 1.070 44 D HN 0.522 nan 8.370 nan 0.000 0.487 45 A N -0.721 122.061 122.820 -0.063 0.000 1.310 45 A HA -0.331 3.987 4.320 -0.003 0.000 0.360 45 A C 0.645 178.171 177.584 -0.097 0.000 3.171 45 A CA 2.353 54.348 52.037 -0.070 0.000 1.092 45 A CB -0.898 18.071 19.000 -0.051 0.000 1.470 45 A HN 0.689 nan 8.150 nan 0.000 0.722 46 V N -3.013 116.846 119.914 -0.091 0.000 3.121 46 V HA 0.681 4.800 4.120 -0.003 0.000 0.263 46 V C -0.282 175.769 176.094 -0.072 0.000 1.795 46 V CA -0.053 62.187 62.300 -0.100 0.000 0.979 46 V CB 1.638 33.413 31.823 -0.079 0.000 1.335 46 V HN 1.541 nan 8.190 nan 0.000 0.462 47 R N 0.075 120.536 120.500 -0.064 0.000 6.813 47 R HA 0.045 4.384 4.340 -0.003 0.000 0.223 47 R C -0.520 175.755 176.300 -0.041 0.000 0.875 47 R CA 0.114 56.183 56.100 -0.053 0.000 1.570 47 R CB -0.825 29.439 30.300 -0.061 0.000 1.279 47 R HN 1.102 nan 8.270 nan 0.000 0.796 48 C N 1.627 120.911 119.300 -0.028 0.000 2.614 48 C HA 0.433 4.892 4.460 -0.003 0.000 0.288 48 C C -0.142 174.843 174.990 -0.009 0.000 2.416 48 C CA -0.048 58.966 59.018 -0.008 0.000 1.848 48 C CB 0.208 27.953 27.740 0.009 0.000 1.922 48 C HN 0.568 nan 8.230 nan 0.000 0.512 49 K N 1.586 121.988 120.400 0.002 0.000 2.687 49 K HA 0.229 4.547 4.320 -0.003 0.000 0.197 49 K C -0.311 176.292 176.600 0.004 0.000 1.049 49 K CA 0.059 56.347 56.287 0.001 0.000 1.030 49 K CB 0.636 33.140 32.500 0.006 0.000 1.261 49 K HN 0.767 nan 8.250 nan 0.000 0.565 50 D N -0.469 119.929 120.400 -0.003 0.000 2.603 50 D HA -0.166 4.473 4.640 -0.003 0.000 0.180 50 D C -0.044 176.257 176.300 0.002 0.000 0.972 50 D CA 1.221 55.220 54.000 -0.003 0.000 1.022 50 D CB -0.745 40.056 40.800 0.003 0.000 1.079 50 D HN 0.600 nan 8.370 nan 0.000 0.455 51 C N 0.828 120.136 119.300 0.013 0.000 2.328 51 C HA 0.801 5.259 4.460 -0.003 0.000 0.446 51 C C 2.238 177.230 174.990 0.003 0.000 1.090 51 C CA 0.209 59.253 59.018 0.043 0.000 1.510 51 C CB -0.476 27.307 27.740 0.071 0.000 1.543 51 C HN 0.318 nan 8.230 nan 0.000 0.533 52 G N 1.172 109.919 108.800 -0.088 0.000 2.537 52 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.220 52 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.220 52 G C 0.772 175.537 174.900 -0.225 0.000 1.111 52 G CA 0.286 45.286 45.100 -0.166 0.000 0.748 52 G HN 0.939 nan 8.290 nan 0.000 0.564 53 H N 1.094 120.164 119.070 0.000 0.000 3.440 53 H HA 0.024 4.578 4.556 -0.003 0.000 0.232 53 H C 1.170 176.498 175.328 0.000 0.000 1.130 53 H CA 0.236 56.284 56.048 0.001 0.000 1.459 53 H CB 0.099 29.864 29.762 0.004 0.000 1.607 53 H HN 0.406 nan 8.280 nan 0.000 0.515 54 R N 2.478 122.990 120.500 0.020 0.000 2.480 54 R HA -0.164 4.175 4.340 -0.003 0.000 0.243 54 R C 1.658 177.980 176.300 0.037 0.000 1.201 54 R CA 0.745 56.852 56.100 0.010 0.000 1.088 54 R CB -0.705 29.592 30.300 -0.006 0.000 0.829 54 R HN 0.599 nan 8.270 nan 0.000 0.498 55 I N -0.785 119.830 120.570 0.075 0.000 2.170 55 I HA -0.111 4.057 4.170 -0.003 0.000 0.208 55 I C 0.994 177.148 176.117 0.062 0.000 1.047 55 I CA 0.393 61.732 61.300 0.066 0.000 1.354 55 I CB -0.561 37.481 38.000 0.071 0.000 1.139 55 I HN 0.058 nan 8.210 nan 0.000 0.397 56 L N 0.244 121.513 121.223 0.077 0.000 1.598 56 L HA -0.095 4.244 4.340 -0.003 0.000 0.488 56 L C -0.914 176.043 176.870 0.145 0.000 1.002 56 L CA -0.165 54.741 54.840 0.110 0.000 1.191 56 L CB -0.424 41.691 42.059 0.092 0.000 1.600 56 L HN 0.380 nan 8.230 nan 0.000 0.867 57 L N 4.041 125.349 121.223 0.141 0.000 2.334 57 L HA 0.429 4.767 4.340 -0.003 0.000 0.270 57 L C 1.129 178.039 176.870 0.067 0.000 1.018 57 L CA -0.535 54.363 54.840 0.097 0.000 0.811 57 L CB 1.433 43.523 42.059 0.051 0.000 1.271 57 L HN 0.512 nan 8.230 nan 0.000 0.443 58 K N 1.503 121.886 120.400 -0.028 0.000 2.546 58 K HA 0.241 4.560 4.320 -0.003 0.000 0.198 58 K C 0.266 176.718 176.600 -0.246 0.000 1.028 58 K CA 0.674 56.831 56.287 -0.217 0.000 1.150 58 K CB -0.033 32.367 32.500 -0.167 0.000 0.876 58 K HN 0.751 nan 8.250 nan 0.000 0.508 59 A N 0.215 122.952 122.820 -0.139 0.000 5.544 59 A HA -0.178 4.140 4.320 -0.003 0.000 0.230 59 A C -0.322 177.222 177.584 -0.067 0.000 2.406 59 A CA 0.493 52.466 52.037 -0.107 0.000 0.705 59 A CB -0.732 18.177 19.000 -0.152 0.000 0.875 59 A HN 0.420 nan 8.150 nan 0.000 0.322 60 R N -1.062 119.401 120.500 -0.061 0.000 2.962 60 R HA 0.857 5.195 4.340 -0.003 0.000 0.256 60 R C -0.486 175.782 176.300 -0.052 0.000 1.199 60 R CA 0.476 56.552 56.100 -0.041 0.000 1.012 60 R CB 0.683 30.967 30.300 -0.027 0.000 1.289 60 R HN 1.393 nan 8.270 nan 0.000 0.462 61 T N 0.554 115.082 114.554 -0.043 0.000 2.930 61 T HA 0.434 4.782 4.350 -0.003 0.000 0.290 61 T C -0.053 174.621 174.700 -0.042 0.000 1.052 61 T CA -0.753 61.319 62.100 -0.046 0.000 1.017 61 T CB 1.630 70.473 68.868 -0.043 0.000 1.137 61 T HN 0.479 nan 8.240 nan 0.000 0.511 62 K N 0.106 120.481 120.400 -0.041 0.000 2.355 62 K HA 0.158 4.477 4.320 -0.003 0.000 0.198 62 K C 1.192 177.766 176.600 -0.042 0.000 1.039 62 K CA -0.059 56.205 56.287 -0.038 0.000 1.075 62 K CB 0.354 32.835 32.500 -0.032 0.000 0.870 62 K HN 0.321 nan 8.250 nan 0.000 0.540 63 R N 2.129 122.602 120.500 -0.045 0.000 3.385 63 R HA 0.127 4.466 4.340 -0.003 0.000 0.236 63 R C -0.453 175.808 176.300 -0.066 0.000 1.663 63 R CA -0.092 55.979 56.100 -0.048 0.000 1.444 63 R CB -1.159 29.116 30.300 -0.043 0.000 1.218 63 R HN 0.081 nan 8.270 nan 0.000 0.575 64 L N 1.204 122.385 121.223 -0.070 0.000 4.422 64 L HA -0.221 4.118 4.340 -0.003 0.000 0.545 64 L C 0.434 177.219 176.870 -0.141 0.000 1.042 64 L CA 0.478 55.261 54.840 -0.095 0.000 0.533 64 L CB -0.634 41.379 42.059 -0.076 0.000 0.674 64 L HN 0.121 nan 8.230 nan 0.000 1.072 65 V N 1.492 121.278 119.914 -0.214 0.000 2.465 65 V HA 0.292 4.411 4.120 -0.003 0.000 0.279 65 V C 0.306 176.075 176.094 -0.543 0.000 1.045 65 V CA -0.794 61.298 62.300 -0.347 0.000 0.938 65 V CB 1.454 33.053 31.823 -0.375 0.000 0.986 65 V HN 0.775 nan 8.190 nan 0.000 0.467 66 Q N 3.437 122.988 119.800 -0.416 0.000 2.307 66 Q HA 0.412 4.751 4.340 -0.003 0.000 0.259 66 Q C -1.529 174.282 176.000 -0.315 0.000 0.998 66 Q CA -0.032 55.590 55.803 -0.302 0.000 0.923 66 Q CB 0.581 29.235 28.738 -0.140 0.000 1.196 66 Q HN 0.808 nan 8.270 nan 0.000 0.416 67 F N 2.638 122.586 119.950 -0.004 0.000 2.480 67 F HA 0.217 4.743 4.527 -0.001 0.000 0.329 67 F C 0.067 175.865 175.800 -0.003 0.000 1.091 67 F CA -1.298 56.700 58.000 -0.003 0.000 0.972 67 F CB 1.569 40.567 39.000 -0.003 0.000 1.150 67 F HN 0.480 nan 8.300 nan 0.000 0.467 68 E N 1.701 122.050 120.200 0.249 0.000 2.167 68 E HA 0.409 4.757 4.350 -0.003 0.000 0.284 68 E C -0.641 176.015 176.600 0.093 0.000 1.016 68 E CA -0.979 55.494 56.400 0.121 0.000 0.817 68 E CB 1.116 30.866 29.700 0.083 0.000 1.080 68 E HN 0.555 nan 8.360 nan 0.000 0.397 69 A N 5.396 128.256 122.820 0.068 0.000 3.126 69 A HA 0.333 4.651 4.320 -0.003 0.000 0.268 69 A C -0.043 177.546 177.584 0.009 0.000 1.605 69 A CA -0.540 51.515 52.037 0.029 0.000 1.305 69 A CB -0.396 18.624 19.000 0.034 0.000 1.160 69 A HN 0.497 nan 8.150 nan 0.000 0.609 70 R N 0.000 120.500 120.500 0.000 0.000 2.786 70 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 70 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 70 R CB 0.000 30.303 30.300 0.005 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535