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 2nvt_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 0.000 177.583 177.584 -0.002 0.000 1.274 25 A CA 0.000 52.037 52.037 0.001 0.000 0.836 25 A CB 0.000 19.000 19.000 0.000 0.000 0.831 26 T N 2.349 116.902 114.554 -0.002 0.000 2.751 26 T HA 0.430 4.786 4.350 0.009 0.000 0.290 26 T C 0.300 174.993 174.700 -0.011 0.000 0.919 26 T CA 0.442 62.538 62.100 -0.007 0.000 1.136 26 T CB -0.141 68.724 68.868 -0.005 0.000 0.875 26 T HN 0.418 nan 8.240 nan 0.000 0.532 27 L N 4.020 125.229 121.223 -0.024 0.000 2.290 27 L HA 0.424 4.770 4.340 0.009 0.000 0.284 27 L C 1.316 178.138 176.870 -0.080 0.000 1.078 27 L CA -0.395 54.422 54.840 -0.038 0.000 0.815 27 L CB 0.720 42.754 42.059 -0.042 0.000 1.162 27 L HN 0.524 nan 8.230 nan 0.000 0.435 28 K N 2.339 122.685 120.400 -0.090 0.000 2.354 28 K HA 0.281 4.606 4.320 0.009 0.000 0.210 28 K C -0.546 175.736 176.600 -0.530 0.000 1.184 28 K CA 0.355 56.497 56.287 -0.241 0.000 0.880 28 K CB 0.680 33.150 32.500 -0.050 0.000 1.328 28 K HN 0.314 nan 8.250 nan 0.000 0.466 29 Y N -0.005 120.299 120.300 0.008 0.000 2.534 29 Y HA 0.467 5.019 4.550 0.003 0.000 0.345 29 Y C -0.487 175.419 175.900 0.010 0.000 1.031 29 Y CA -0.842 57.264 58.100 0.010 0.000 1.022 29 Y CB 1.870 40.336 38.460 0.010 0.000 1.292 29 Y HN -0.126 nan 8.280 nan 0.000 0.459 30 I N 2.004 122.674 120.570 0.167 0.000 2.433 30 I HA 0.292 4.467 4.170 0.009 0.000 0.292 30 I C -0.470 175.702 176.117 0.091 0.000 1.001 30 I CA -0.796 60.562 61.300 0.096 0.000 1.119 30 I CB 1.367 39.400 38.000 0.055 0.000 1.289 30 I HN 0.687 nan 8.210 nan 0.000 0.438 31 C N 5.407 124.747 119.300 0.066 0.000 2.642 31 C HA 0.328 4.793 4.460 0.009 0.000 0.420 31 C C 1.668 176.683 174.990 0.041 0.000 1.349 31 C CA 0.078 59.127 59.018 0.053 0.000 1.821 31 C CB 0.075 27.837 27.740 0.037 0.000 2.637 31 C HN 0.956 nan 8.230 nan 0.000 0.605 32 A N 3.159 126.008 122.820 0.048 0.000 2.030 32 A HA 0.070 4.396 4.320 0.009 0.000 0.215 32 A C 2.216 179.805 177.584 0.008 0.000 1.164 32 A CA 0.955 53.017 52.037 0.041 0.000 0.697 32 A CB -0.317 18.720 19.000 0.062 0.000 0.827 32 A HN 0.965 nan 8.150 nan 0.000 0.457 33 E N -0.792 119.388 120.200 -0.033 0.000 2.290 33 E HA -0.055 4.301 4.350 0.009 0.000 0.197 33 E C 1.871 178.390 176.600 -0.134 0.000 0.948 33 E CA 0.989 57.302 56.400 -0.145 0.000 0.895 33 E CB 0.284 29.717 29.700 -0.446 0.000 0.865 33 E HN 0.746 nan 8.360 nan 0.000 0.486 34 C N -1.378 117.866 119.300 -0.093 0.000 2.611 34 C HA 0.349 4.815 4.460 0.009 0.000 0.282 34 C C 1.413 176.387 174.990 -0.028 0.000 1.321 34 C CA 0.434 59.415 59.018 -0.061 0.000 1.747 34 C CB 0.280 27.992 27.740 -0.047 0.000 2.124 34 C HN 0.263 nan 8.230 nan 0.000 0.531 35 S N 0.100 115.793 115.700 -0.011 0.000 2.827 35 S HA -0.160 4.315 4.470 0.009 0.000 0.269 35 S C 0.266 174.872 174.600 0.010 0.000 1.323 35 S CA 0.869 59.069 58.200 0.001 0.000 1.176 35 S CB -2.030 61.167 63.200 -0.005 0.000 1.436 35 S HN 0.928 nan 8.310 nan 0.000 0.673 36 S N 1.596 117.304 115.700 0.013 0.000 2.523 36 S HA 0.367 4.843 4.470 0.009 0.000 0.275 36 S C 0.188 174.806 174.600 0.030 0.000 1.281 36 S CA -0.307 57.903 58.200 0.018 0.000 1.050 36 S CB 0.387 63.596 63.200 0.015 0.000 0.937 36 S HN 0.320 nan 8.310 nan 0.000 0.492 37 K N 2.935 123.353 120.400 0.029 0.000 2.326 37 K HA 0.358 4.683 4.320 0.009 0.000 0.275 37 K C -0.893 175.737 176.600 0.050 0.000 1.018 37 K CA -0.156 56.154 56.287 0.039 0.000 0.962 37 K CB 0.457 32.973 32.500 0.027 0.000 0.953 37 K HN 0.377 nan 8.250 nan 0.000 0.475 38 L N 0.345 121.613 121.223 0.076 0.000 2.359 38 L HA 0.277 4.622 4.340 0.009 0.000 0.256 38 L C 0.114 177.057 176.870 0.122 0.000 1.026 38 L CA -0.189 54.705 54.840 0.091 0.000 0.828 38 L CB 2.193 44.312 42.059 0.099 0.000 1.406 38 L HN 0.587 nan 8.230 nan 0.000 0.413 39 S N 0.715 116.483 115.700 0.114 0.000 2.901 39 S HA 0.464 4.940 4.470 0.009 0.000 0.248 39 S C -0.590 174.089 174.600 0.132 0.000 1.021 39 S CA -0.383 57.896 58.200 0.132 0.000 1.090 39 S CB -0.164 63.078 63.200 0.071 0.000 1.039 39 S HN 0.410 nan 8.310 nan 0.000 0.514 40 L N 3.513 124.810 121.223 0.124 0.000 2.361 40 L HA 0.353 4.699 4.340 0.009 0.000 0.278 40 L C 0.705 177.599 176.870 0.040 0.000 1.113 40 L CA -0.271 54.594 54.840 0.042 0.000 0.849 40 L CB 1.077 43.123 42.059 -0.022 0.000 1.155 40 L HN 0.499 nan 8.230 nan 0.000 0.452 41 S N 2.456 118.179 115.700 0.038 0.000 2.585 41 S HA 0.295 4.770 4.470 0.009 0.000 0.277 41 S C 0.621 175.221 174.600 0.000 0.000 1.241 41 S CA -1.108 57.120 58.200 0.046 0.000 1.041 41 S CB 1.309 64.537 63.200 0.046 0.000 0.987 41 S HN 0.650 nan 8.310 nan 0.000 0.512 42 R N 0.947 121.450 120.500 0.005 0.000 2.479 42 R HA 0.037 4.383 4.340 0.009 0.000 0.212 42 R C 0.512 176.805 176.300 -0.013 0.000 1.367 42 R CA 0.690 56.781 56.100 -0.016 0.000 1.290 42 R CB -2.304 27.997 30.300 0.002 0.000 0.876 42 R HN 0.686 nan 8.270 nan 0.000 0.486 43 T N -2.192 112.356 114.554 -0.011 0.000 3.092 43 T HA 0.097 4.452 4.350 0.009 0.000 0.258 43 T C 0.119 174.808 174.700 -0.018 0.000 1.031 43 T CA -0.218 61.876 62.100 -0.010 0.000 0.925 43 T CB 0.201 69.067 68.868 -0.003 0.000 1.036 43 T HN 0.266 nan 8.240 nan 0.000 0.544 44 D N 0.926 121.307 120.400 -0.031 0.000 2.938 44 D HA 0.529 5.175 4.640 0.009 0.000 0.369 44 D C 1.289 177.555 176.300 -0.056 0.000 1.301 44 D CA 0.215 54.192 54.000 -0.039 0.000 0.805 44 D CB 0.372 41.149 40.800 -0.038 0.000 1.161 44 D HN 0.162 nan 8.370 nan 0.000 0.474 45 A N -0.365 122.426 122.820 -0.048 0.000 5.197 45 A HA -0.366 3.959 4.320 0.009 0.000 0.365 45 A C 1.043 178.582 177.584 -0.075 0.000 1.556 45 A CA 2.644 54.650 52.037 -0.051 0.000 0.700 45 A CB -0.952 18.025 19.000 -0.039 0.000 1.540 45 A HN 0.328 nan 8.150 nan 0.000 0.422 46 V N -2.860 117.012 119.914 -0.071 0.000 5.704 46 V HA 0.587 4.712 4.120 0.009 0.000 0.094 46 V C 1.051 177.103 176.094 -0.070 0.000 0.856 46 V CA 0.724 62.972 62.300 -0.086 0.000 1.342 46 V CB -0.880 30.904 31.823 -0.066 0.000 2.430 46 V HN 1.461 nan 8.190 nan 0.000 0.384 47 R N -1.150 119.322 120.500 -0.046 0.000 3.797 47 R HA -0.213 4.133 4.340 0.009 0.000 0.502 47 R C -0.004 176.288 176.300 -0.014 0.000 0.241 47 R CA 1.265 57.349 56.100 -0.025 0.000 1.568 47 R CB -1.635 28.652 30.300 -0.022 0.000 1.016 47 R HN 0.852 nan 8.270 nan 0.000 0.558 48 C N -2.834 116.468 119.300 0.004 0.000 4.131 48 C HA 0.710 5.176 4.460 0.009 0.000 0.187 48 C C 0.505 175.502 174.990 0.011 0.000 3.211 48 C CA 0.208 59.235 59.018 0.015 0.000 1.865 48 C CB 0.682 28.445 27.740 0.039 0.000 3.975 48 C HN 0.736 nan 8.230 nan 0.000 0.468 49 K N 0.053 120.464 120.400 0.019 0.000 2.971 49 K HA 0.184 4.509 4.320 0.009 0.000 0.223 49 K C 0.606 177.215 176.600 0.016 0.000 1.864 49 K CA 0.725 57.021 56.287 0.015 0.000 1.245 49 K CB -0.671 31.840 32.500 0.017 0.000 2.182 49 K HN 0.814 nan 8.250 nan 0.000 0.504 50 D N 0.588 120.997 120.400 0.016 0.000 2.368 50 D HA 0.065 4.711 4.640 0.009 0.000 0.218 50 D C 1.360 177.669 176.300 0.015 0.000 1.112 50 D CA 0.216 54.225 54.000 0.014 0.000 0.834 50 D CB 0.250 41.057 40.800 0.010 0.000 0.953 50 D HN 0.275 nan 8.370 nan 0.000 0.505 51 C N -2.963 116.351 119.300 0.023 0.000 4.543 51 C HA 0.621 5.086 4.460 0.009 0.000 0.546 51 C C 1.639 176.665 174.990 0.060 0.000 1.292 51 C CA 0.819 59.855 59.018 0.031 0.000 2.519 51 C CB 1.001 28.749 27.740 0.014 0.000 3.583 51 C HN 0.388 nan 8.230 nan 0.000 0.489 52 G N 0.479 109.319 108.800 0.067 0.000 2.659 52 G HA2 -0.091 3.875 3.960 0.009 0.000 0.202 52 G HA3 -0.091 3.875 3.960 0.009 0.000 0.202 52 G C -0.054 174.906 174.900 0.100 0.000 1.186 52 G CA 0.276 45.420 45.100 0.073 0.000 0.783 52 G HN 0.876 nan 8.290 nan 0.000 0.521 53 H N 1.728 120.796 119.070 -0.003 0.000 3.193 53 H HA 0.067 4.627 4.556 0.007 0.000 0.306 53 H C 1.432 176.756 175.328 -0.007 0.000 0.960 53 H CA 0.903 56.949 56.048 -0.003 0.000 1.375 53 H CB 0.454 30.216 29.762 0.001 0.000 1.321 53 H HN 0.346 nan 8.280 nan 0.000 0.578 54 R N 3.950 124.442 120.500 -0.013 0.000 2.320 54 R HA 0.027 4.373 4.340 0.009 0.000 0.211 54 R C 1.685 177.990 176.300 0.007 0.000 0.931 54 R CA -0.047 56.044 56.100 -0.014 0.000 1.071 54 R CB 0.159 30.429 30.300 -0.049 0.000 1.025 54 R HN 0.588 nan 8.270 nan 0.000 0.495 55 I N -0.437 120.166 120.570 0.055 0.000 2.055 55 I HA -0.155 4.021 4.170 0.009 0.000 0.228 55 I C 0.733 176.877 176.117 0.044 0.000 1.050 55 I CA 0.579 61.914 61.300 0.057 0.000 1.326 55 I CB -0.498 37.559 38.000 0.095 0.000 1.077 55 I HN 0.006 nan 8.210 nan 0.000 0.392 56 L N 1.432 122.691 121.223 0.059 0.000 2.629 56 L HA -0.136 4.210 4.340 0.009 0.000 0.595 56 L C -0.694 176.240 176.870 0.108 0.000 1.000 56 L CA -0.048 54.833 54.840 0.069 0.000 1.304 56 L CB -0.644 41.422 42.059 0.012 0.000 1.841 56 L HN 0.336 nan 8.230 nan 0.000 0.901 57 L N 3.555 124.856 121.223 0.131 0.000 2.347 57 L HA 0.502 4.848 4.340 0.009 0.000 0.268 57 L C 0.886 177.855 176.870 0.164 0.000 1.019 57 L CA -0.617 54.299 54.840 0.127 0.000 0.806 57 L CB 1.159 43.263 42.059 0.075 0.000 1.339 57 L HN 0.440 nan 8.230 nan 0.000 0.463 58 K N 0.628 121.076 120.400 0.080 0.000 2.981 58 K HA 0.440 4.766 4.320 0.009 0.000 0.213 58 K C 0.009 176.548 176.600 -0.102 0.000 1.154 58 K CA 0.520 56.791 56.287 -0.027 0.000 1.111 58 K CB 0.204 32.695 32.500 -0.016 0.000 0.975 58 K HN 0.747 nan 8.250 nan 0.000 0.462 59 A N 0.311 123.094 122.820 -0.062 0.000 5.409 59 A HA -0.234 4.091 4.320 0.009 0.000 0.265 59 A C -0.150 177.411 177.584 -0.038 0.000 2.209 59 A CA 0.725 52.722 52.037 -0.067 0.000 0.714 59 A CB -0.713 18.209 19.000 -0.131 0.000 1.077 59 A HN 0.519 nan 8.150 nan 0.000 0.341 60 R N -1.965 118.510 120.500 -0.042 0.000 2.907 60 R HA 0.577 4.923 4.340 0.009 0.000 0.266 60 R C -0.156 176.125 176.300 -0.032 0.000 1.031 60 R CA 0.153 56.240 56.100 -0.022 0.000 0.904 60 R CB 0.679 30.976 30.300 -0.006 0.000 1.358 60 R HN 1.240 nan 8.270 nan 0.000 0.438 61 T N -0.282 114.261 114.554 -0.019 0.000 2.888 61 T HA 0.399 4.755 4.350 0.009 0.000 0.283 61 T C 0.623 175.312 174.700 -0.018 0.000 1.013 61 T CA -0.670 61.416 62.100 -0.024 0.000 0.938 61 T CB 0.923 69.779 68.868 -0.021 0.000 1.298 61 T HN 0.533 nan 8.240 nan 0.000 0.580 62 K N -0.953 119.436 120.400 -0.019 0.000 2.477 62 K HA 0.236 4.562 4.320 0.009 0.000 0.208 62 K C 1.973 178.565 176.600 -0.013 0.000 1.117 62 K CA -0.459 55.820 56.287 -0.014 0.000 1.039 62 K CB 0.507 32.997 32.500 -0.016 0.000 0.937 62 K HN 0.185 nan 8.250 nan 0.000 0.570 63 R N 1.243 121.733 120.500 -0.018 0.000 2.341 63 R HA 0.028 4.373 4.340 0.009 0.000 0.213 63 R C 0.140 176.427 176.300 -0.023 0.000 1.082 63 R CA 0.421 56.508 56.100 -0.022 0.000 1.017 63 R CB -0.790 29.494 30.300 -0.027 0.000 0.860 63 R HN 0.210 nan 8.270 nan 0.000 0.473 64 L N 1.268 122.483 121.223 -0.014 0.000 4.289 64 L HA -0.219 4.127 4.340 0.009 0.000 0.560 64 L C 0.331 177.183 176.870 -0.029 0.000 1.003 64 L CA 0.340 55.176 54.840 -0.006 0.000 0.793 64 L CB -0.826 41.235 42.059 0.003 0.000 0.562 64 L HN -0.029 nan 8.230 nan 0.000 1.014 65 V N 1.021 120.914 119.914 -0.034 0.000 2.966 65 V HA 0.650 4.776 4.120 0.009 0.000 0.317 65 V C 0.063 176.036 176.094 -0.202 0.000 1.070 65 V CA -0.926 61.287 62.300 -0.146 0.000 1.008 65 V CB 1.997 33.699 31.823 -0.203 0.000 1.070 65 V HN 0.710 nan 8.190 nan 0.000 0.457 66 Q N 1.003 120.564 119.800 -0.398 0.000 2.348 66 Q HA 0.628 4.973 4.340 0.009 0.000 0.271 66 Q C -1.883 173.830 176.000 -0.478 0.000 1.067 66 Q CA -0.385 55.250 55.803 -0.280 0.000 0.839 66 Q CB 2.887 31.531 28.738 -0.157 0.000 1.354 66 Q HN 0.841 nan 8.270 nan 0.000 0.447 67 F N 1.041 120.990 119.950 -0.003 0.000 3.167 67 F HA 0.158 4.691 4.527 0.009 0.000 0.389 67 F C 0.071 175.869 175.800 -0.002 0.000 1.233 67 F CA -0.543 57.456 58.000 -0.002 0.000 1.238 67 F CB 1.240 40.239 39.000 -0.002 0.000 1.971 67 F HN 0.374 nan 8.300 nan 0.000 0.651 68 E N 1.390 121.676 120.200 0.143 0.000 2.696 68 E HA -0.009 4.347 4.350 0.009 0.000 0.270 68 E C 0.419 177.083 176.600 0.106 0.000 0.958 68 E CA 0.312 56.769 56.400 0.096 0.000 0.964 68 E CB 0.798 30.534 29.700 0.061 0.000 0.948 68 E HN 0.587 nan 8.360 nan 0.000 0.472 69 A N 5.427 128.286 122.820 0.066 0.000 3.163 69 A HA 0.086 4.412 4.320 0.009 0.000 0.283 69 A C 0.032 177.634 177.584 0.030 0.000 1.412 69 A CA -0.249 51.815 52.037 0.044 0.000 1.053 69 A CB -0.019 18.997 19.000 0.026 0.000 1.082 69 A HN 0.324 nan 8.150 nan 0.000 0.639 70 R N 0.000 120.524 120.500 0.039 0.000 2.786 70 R HA 0.000 4.346 4.340 0.009 0.000 0.208 70 R CA 0.000 56.117 56.100 0.029 0.000 0.921 70 R CB 0.000 30.318 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535