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 1r9t_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 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 26 T N 0.186 114.738 114.554 -0.003 0.000 2.998 26 T HA 0.073 4.422 4.350 -0.003 0.000 0.456 26 T C -0.638 174.064 174.700 0.004 0.000 0.787 26 T CA 0.424 62.524 62.100 -0.001 0.000 2.398 26 T CB -2.275 66.595 68.868 0.003 0.000 1.737 26 T HN 1.784 nan 8.240 nan 0.000 0.697 27 L N -0.937 120.284 121.223 -0.004 0.000 2.309 27 L HA 0.942 5.280 4.340 -0.003 0.000 0.261 27 L C 0.381 177.238 176.870 -0.022 0.000 1.021 27 L CA -1.011 53.826 54.840 -0.005 0.000 0.823 27 L CB 2.063 44.114 42.059 -0.014 0.000 1.366 27 L HN 0.284 nan 8.230 nan 0.000 0.423 28 K N -0.445 119.948 120.400 -0.011 0.000 3.055 28 K HA 0.230 4.549 4.320 -0.003 0.000 0.190 28 K C -0.587 175.876 176.600 -0.228 0.000 1.786 28 K CA 0.026 56.264 56.287 -0.083 0.000 1.423 28 K CB 0.705 33.293 32.500 0.146 0.000 2.075 28 K HN 0.575 nan 8.250 nan 0.000 0.629 29 Y N 0.012 120.316 120.300 0.007 0.000 3.159 29 Y HA 0.602 5.151 4.550 -0.002 0.000 0.299 29 Y C -0.626 175.279 175.900 0.009 0.000 1.666 29 Y CA -0.920 57.185 58.100 0.008 0.000 1.049 29 Y CB 1.301 39.766 38.460 0.009 0.000 1.413 29 Y HN -0.195 nan 8.280 nan 0.000 0.576 30 I N 1.045 121.715 120.570 0.166 0.000 2.702 30 I HA 0.223 4.391 4.170 -0.003 0.000 0.287 30 I C -0.992 175.182 176.117 0.095 0.000 1.342 30 I CA -0.610 60.745 61.300 0.091 0.000 1.063 30 I CB 1.465 39.497 38.000 0.054 0.000 1.331 30 I HN 0.723 nan 8.210 nan 0.000 0.427 31 C N 3.671 123.017 119.300 0.077 0.000 2.396 31 C HA 0.809 5.267 4.460 -0.003 0.000 0.359 31 C C 1.848 176.870 174.990 0.054 0.000 1.307 31 C CA 0.495 59.556 59.018 0.073 0.000 2.392 31 C CB 1.247 29.028 27.740 0.069 0.000 2.245 31 C HN 0.961 nan 8.230 nan 0.000 0.615 32 A N -0.193 122.654 122.820 0.046 0.000 1.903 32 A HA 0.054 4.372 4.320 -0.003 0.000 0.213 32 A C 2.271 179.860 177.584 0.010 0.000 1.185 32 A CA 1.138 53.191 52.037 0.025 0.000 0.628 32 A CB -0.654 18.356 19.000 0.018 0.000 0.830 32 A HN 0.953 nan 8.150 nan 0.000 0.446 33 E N -0.364 119.841 120.200 0.008 0.000 2.028 33 E HA -0.138 4.210 4.350 -0.003 0.000 0.190 33 E C 2.302 178.906 176.600 0.006 0.000 0.984 33 E CA 1.695 58.088 56.400 -0.011 0.000 0.800 33 E CB -0.167 29.511 29.700 -0.037 0.000 0.758 33 E HN 0.826 nan 8.360 nan 0.000 0.448 34 C N -1.803 117.511 119.300 0.023 0.000 2.543 34 C HA 0.339 4.797 4.460 -0.003 0.000 0.289 34 C C 1.198 176.201 174.990 0.021 0.000 1.368 34 C CA 0.124 59.156 59.018 0.024 0.000 1.778 34 C CB 0.494 28.253 27.740 0.032 0.000 2.155 34 C HN 0.187 nan 8.230 nan 0.000 0.529 35 S N 0.348 116.063 115.700 0.025 0.000 3.346 35 S HA -0.028 4.441 4.470 -0.003 0.000 0.257 35 S C -0.199 174.417 174.600 0.026 0.000 1.313 35 S CA 0.544 58.758 58.200 0.023 0.000 0.734 35 S CB -1.800 61.409 63.200 0.016 0.000 0.925 35 S HN 1.120 nan 8.310 nan 0.000 0.747 36 S N 1.412 117.132 115.700 0.033 0.000 2.537 36 S HA 0.482 4.951 4.470 -0.003 0.000 0.275 36 S C 0.023 174.646 174.600 0.039 0.000 1.272 36 S CA -0.385 57.835 58.200 0.033 0.000 1.050 36 S CB 0.413 63.634 63.200 0.035 0.000 0.961 36 S HN 0.351 nan 8.310 nan 0.000 0.496 37 K N 4.243 124.663 120.400 0.033 0.000 2.220 37 K HA 0.248 4.566 4.320 -0.003 0.000 0.283 37 K C -0.574 176.060 176.600 0.057 0.000 1.098 37 K CA -0.520 55.792 56.287 0.042 0.000 0.928 37 K CB 0.137 32.654 32.500 0.028 0.000 1.214 37 K HN 0.362 nan 8.250 nan 0.000 0.442 38 L N 1.226 122.497 121.223 0.081 0.000 2.490 38 L HA 0.385 4.723 4.340 -0.003 0.000 0.245 38 L C 0.445 177.391 176.870 0.127 0.000 1.185 38 L CA 0.018 54.908 54.840 0.084 0.000 0.813 38 L CB 1.022 43.130 42.059 0.082 0.000 1.233 38 L HN 0.651 nan 8.230 nan 0.000 0.489 39 S N 0.438 116.215 115.700 0.128 0.000 2.467 39 S HA 0.602 5.070 4.470 -0.003 0.000 0.320 39 S C -1.451 173.210 174.600 0.103 0.000 0.940 39 S CA -0.532 57.775 58.200 0.177 0.000 0.896 39 S CB -0.275 62.991 63.200 0.110 0.000 1.172 39 S HN 0.465 nan 8.310 nan 0.000 0.450 40 L N 2.499 123.780 121.223 0.096 0.000 2.654 40 L HA 0.710 5.048 4.340 -0.003 0.000 0.257 40 L C -0.563 176.296 176.870 -0.019 0.000 1.093 40 L CA -0.777 54.066 54.840 0.006 0.000 0.903 40 L CB 2.347 44.386 42.059 -0.033 0.000 1.520 40 L HN 0.709 nan 8.230 nan 0.000 0.402 41 S N 0.336 116.013 115.700 -0.039 0.000 2.429 41 S HA 0.539 5.007 4.470 -0.003 0.000 0.302 41 S C -0.739 173.837 174.600 -0.040 0.000 1.115 41 S CA -0.940 57.246 58.200 -0.022 0.000 1.095 41 S CB 1.106 64.299 63.200 -0.012 0.000 0.987 41 S HN 0.521 nan 8.310 nan 0.000 0.474 42 R N 1.782 122.269 120.500 -0.023 0.000 2.560 42 R HA 0.060 4.398 4.340 -0.003 0.000 0.296 42 R C 0.380 176.664 176.300 -0.027 0.000 0.873 42 R CA 0.842 56.927 56.100 -0.025 0.000 1.140 42 R CB -2.044 28.254 30.300 -0.003 0.000 0.875 42 R HN 0.780 nan 8.270 nan 0.000 0.419 43 T N 0.179 114.712 114.554 -0.034 0.000 5.686 43 T HA -0.144 4.204 4.350 -0.003 0.000 0.270 43 T C 0.046 174.725 174.700 -0.034 0.000 2.203 43 T CA 1.379 63.462 62.100 -0.029 0.000 3.730 43 T CB -1.124 67.734 68.868 -0.017 0.000 0.770 43 T HN 0.829 nan 8.240 nan 0.000 1.144 44 D N -0.114 120.258 120.400 -0.048 0.000 2.424 44 D HA 0.581 5.219 4.640 -0.003 0.000 0.220 44 D C 1.521 177.781 176.300 -0.066 0.000 1.150 44 D CA 0.939 54.910 54.000 -0.048 0.000 0.831 44 D CB -0.124 40.651 40.800 -0.042 0.000 0.981 44 D HN 0.622 nan 8.370 nan 0.000 0.500 45 A N -0.946 121.834 122.820 -0.067 0.000 1.271 45 A HA -0.322 3.996 4.320 -0.003 0.000 0.306 45 A C 0.521 178.050 177.584 -0.093 0.000 1.266 45 A CA 1.957 53.954 52.037 -0.067 0.000 1.093 45 A CB -0.966 18.007 19.000 -0.046 0.000 1.471 45 A HN 0.638 nan 8.150 nan 0.000 0.723 46 V N -2.313 117.548 119.914 -0.089 0.000 2.934 46 V HA 0.683 4.801 4.120 -0.003 0.000 0.256 46 V C -0.365 175.692 176.094 -0.062 0.000 1.791 46 V CA 0.141 62.385 62.300 -0.093 0.000 0.927 46 V CB 1.479 33.261 31.823 -0.068 0.000 1.354 46 V HN 1.780 nan 8.190 nan 0.000 0.455 47 R N 0.594 121.063 120.500 -0.052 0.000 4.462 47 R HA 0.199 4.537 4.340 -0.003 0.000 0.231 47 R C -0.889 175.397 176.300 -0.023 0.000 0.906 47 R CA 0.144 56.225 56.100 -0.031 0.000 0.897 47 R CB -0.525 29.751 30.300 -0.041 0.000 1.390 47 R HN 1.046 nan 8.270 nan 0.000 0.534 48 C N 0.695 119.990 119.300 -0.008 0.000 1.709 48 C HA 0.602 5.060 4.460 -0.003 0.000 0.229 48 C C -0.315 174.676 174.990 0.003 0.000 3.002 48 C CA -0.276 58.745 59.018 0.006 0.000 1.897 48 C CB 0.543 28.300 27.740 0.029 0.000 2.506 48 C HN 0.630 nan 8.230 nan 0.000 0.288 49 K N 1.359 121.767 120.400 0.013 0.000 3.084 49 K HA 0.267 4.586 4.320 -0.003 0.000 0.172 49 K C -0.460 176.148 176.600 0.012 0.000 1.078 49 K CA 0.158 56.451 56.287 0.010 0.000 0.875 49 K CB 0.574 33.082 32.500 0.012 0.000 1.064 49 K HN 0.740 nan 8.250 nan 0.000 0.597 50 D N -0.950 119.454 120.400 0.008 0.000 1.827 50 D HA -0.174 4.465 4.640 -0.003 0.000 0.210 50 D C 0.162 176.468 176.300 0.010 0.000 1.216 50 D CA 1.090 55.093 54.000 0.004 0.000 1.334 50 D CB -0.873 39.929 40.800 0.005 0.000 1.400 50 D HN 0.519 nan 8.370 nan 0.000 0.649 51 C N 2.875 122.195 119.300 0.034 0.000 2.894 51 C HA 0.673 5.132 4.460 -0.003 0.000 0.430 51 C C 2.114 177.139 174.990 0.059 0.000 1.048 51 C CA 0.421 59.487 59.018 0.080 0.000 1.158 51 C CB -1.150 26.638 27.740 0.080 0.000 1.634 51 C HN 0.413 nan 8.230 nan 0.000 0.565 52 G N 2.089 110.866 108.800 -0.038 0.000 2.740 52 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.208 52 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.208 52 G C 0.660 175.530 174.900 -0.051 0.000 1.148 52 G CA -0.101 44.947 45.100 -0.088 0.000 0.795 52 G HN 0.962 nan 8.290 nan 0.000 0.526 53 H N 1.072 120.143 119.070 0.001 0.000 3.089 53 H HA 0.086 4.640 4.556 -0.003 0.000 0.262 53 H C 0.967 176.296 175.328 0.001 0.000 1.160 53 H CA -0.370 55.678 56.048 0.001 0.000 1.482 53 H CB 0.466 30.230 29.762 0.004 0.000 1.511 53 H HN 0.370 nan 8.280 nan 0.000 0.483 54 R N 2.212 122.768 120.500 0.093 0.000 2.549 54 R HA -0.229 4.109 4.340 -0.003 0.000 0.260 54 R C 1.554 177.887 176.300 0.055 0.000 1.227 54 R CA 1.321 57.449 56.100 0.046 0.000 1.126 54 R CB -1.023 29.290 30.300 0.022 0.000 0.816 54 R HN 0.605 nan 8.270 nan 0.000 0.524 55 I N -0.590 120.029 120.570 0.082 0.000 2.170 55 I HA -0.095 4.073 4.170 -0.003 0.000 0.208 55 I C 1.035 177.191 176.117 0.064 0.000 1.047 55 I CA 0.384 61.721 61.300 0.061 0.000 1.354 55 I CB -0.633 37.397 38.000 0.050 0.000 1.139 55 I HN 0.072 nan 8.210 nan 0.000 0.397 56 L N 0.337 121.605 121.223 0.074 0.000 0.716 56 L HA -0.123 4.215 4.340 -0.003 0.000 0.364 56 L C -0.739 176.220 176.870 0.149 0.000 1.004 56 L CA -0.047 54.861 54.840 0.113 0.000 1.221 56 L CB -0.523 41.605 42.059 0.115 0.000 0.360 56 L HN 0.469 nan 8.230 nan 0.000 0.217 57 L N 2.266 123.590 121.223 0.169 0.000 2.322 57 L HA 0.453 4.791 4.340 -0.003 0.000 0.252 57 L C 0.556 177.458 176.870 0.053 0.000 1.055 57 L CA -0.847 54.054 54.840 0.102 0.000 0.849 57 L CB 2.072 44.170 42.059 0.065 0.000 1.446 57 L HN 0.631 nan 8.230 nan 0.000 0.416 58 K N 0.510 120.892 120.400 -0.031 0.000 2.374 58 K HA 0.417 4.736 4.320 -0.003 0.000 0.196 58 K C -0.080 176.374 176.600 -0.243 0.000 1.023 58 K CA 0.713 56.890 56.287 -0.183 0.000 1.103 58 K CB 0.667 33.067 32.500 -0.168 0.000 0.848 58 K HN 0.677 nan 8.250 nan 0.000 0.528 59 A N 0.277 123.016 122.820 -0.134 0.000 3.568 59 A HA -0.029 4.289 4.320 -0.003 0.000 0.367 59 A C -0.879 176.663 177.584 -0.070 0.000 1.437 59 A CA -0.072 51.896 52.037 -0.115 0.000 0.529 59 A CB -0.467 18.438 19.000 -0.158 0.000 2.020 59 A HN 0.337 nan 8.150 nan 0.000 0.632 60 R N -0.971 119.494 120.500 -0.058 0.000 3.307 60 R HA 0.916 5.254 4.340 -0.003 0.000 0.227 60 R C -0.194 176.073 176.300 -0.055 0.000 1.645 60 R CA 0.595 56.670 56.100 -0.041 0.000 1.015 60 R CB 0.454 30.738 30.300 -0.025 0.000 1.832 60 R HN 1.327 nan 8.270 nan 0.000 0.533 61 T N 0.062 114.590 114.554 -0.044 0.000 2.916 61 T HA 0.393 4.742 4.350 -0.003 0.000 0.292 61 T C -0.240 174.435 174.700 -0.042 0.000 1.064 61 T CA -0.835 61.237 62.100 -0.047 0.000 1.011 61 T CB 1.705 70.547 68.868 -0.043 0.000 1.152 61 T HN 0.480 nan 8.240 nan 0.000 0.510 62 K N 0.332 120.707 120.400 -0.041 0.000 2.374 62 K HA 0.150 4.468 4.320 -0.003 0.000 0.196 62 K C 1.266 177.841 176.600 -0.042 0.000 1.023 62 K CA 0.015 56.279 56.287 -0.038 0.000 1.103 62 K CB 0.232 32.713 32.500 -0.032 0.000 0.848 62 K HN 0.375 nan 8.250 nan 0.000 0.528 63 R N 1.772 122.244 120.500 -0.046 0.000 2.752 63 R HA 0.216 4.554 4.340 -0.003 0.000 0.279 63 R C -0.449 175.809 176.300 -0.070 0.000 1.212 63 R CA -0.400 55.669 56.100 -0.050 0.000 1.169 63 R CB -1.051 29.223 30.300 -0.043 0.000 1.286 63 R HN -0.053 nan 8.270 nan 0.000 0.564 64 L N 0.110 121.289 121.223 -0.074 0.000 4.461 64 L HA -0.243 4.095 4.340 -0.003 0.000 0.562 64 L C 0.228 177.016 176.870 -0.136 0.000 1.193 64 L CA 0.410 55.189 54.840 -0.101 0.000 0.524 64 L CB -0.565 41.445 42.059 -0.081 0.000 0.524 64 L HN 0.019 nan 8.230 nan 0.000 1.102 65 V N -0.934 118.857 119.914 -0.205 0.000 2.588 65 V HA 0.526 4.644 4.120 -0.003 0.000 0.304 65 V C -0.260 175.485 176.094 -0.583 0.000 1.042 65 V CA -0.747 61.346 62.300 -0.345 0.000 0.877 65 V CB 1.568 33.188 31.823 -0.339 0.000 0.996 65 V HN 0.833 nan 8.190 nan 0.000 0.425 66 Q N 3.876 123.386 119.800 -0.483 0.000 2.340 66 Q HA 0.506 4.844 4.340 -0.003 0.000 0.259 66 Q C -1.906 173.825 176.000 -0.449 0.000 0.964 66 Q CA -0.288 55.275 55.803 -0.399 0.000 0.900 66 Q CB 1.265 29.902 28.738 -0.169 0.000 1.228 66 Q HN 0.797 nan 8.270 nan 0.000 0.449 67 F N 2.396 122.344 119.950 -0.004 0.000 2.458 67 F HA 0.246 4.772 4.527 -0.001 0.000 0.330 67 F C 0.317 176.115 175.800 -0.003 0.000 1.082 67 F CA -1.176 56.822 58.000 -0.004 0.000 0.995 67 F CB 1.361 40.359 39.000 -0.004 0.000 1.170 67 F HN 0.469 nan 8.300 nan 0.000 0.478 68 E N 1.346 121.696 120.200 0.251 0.000 2.259 68 E HA 0.447 4.796 4.350 -0.003 0.000 0.281 68 E C -0.838 175.823 176.600 0.101 0.000 1.037 68 E CA -0.896 55.577 56.400 0.122 0.000 0.854 68 E CB 0.931 30.681 29.700 0.083 0.000 1.051 68 E HN 0.563 nan 8.360 nan 0.000 0.409 69 A N 5.031 127.892 122.820 0.068 0.000 2.690 69 A HA 0.479 4.798 4.320 -0.003 0.000 0.342 69 A C -0.151 177.439 177.584 0.011 0.000 1.410 69 A CA -0.711 51.347 52.037 0.035 0.000 0.958 69 A CB -0.025 18.997 19.000 0.037 0.000 1.153 69 A HN 0.493 nan 8.150 nan 0.000 0.497 70 R N 0.000 120.501 120.500 0.001 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 -0.003 0.000 0.921 70 R CB 0.000 30.306 30.300 0.009 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535