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 1kil_1_E DATA FIRST_RESID 32 DATA SEQUENCE KKEEERQEAL RQAEEERKAK YAKMEAEREV MRQGIRDKYG I 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.601 176.600 0.001 0.000 0.988 32 K CA 0.000 56.288 56.287 0.001 0.000 0.838 32 K CB 0.000 32.501 32.500 0.001 0.000 1.064 33 K N 1.940 122.341 120.400 0.001 0.000 2.555 33 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 33 K C 1.494 178.095 176.600 0.002 0.000 1.032 33 K CA 0.978 57.266 56.287 0.001 0.000 1.004 33 K CB 0.320 32.821 32.500 0.001 0.000 0.804 33 K HN 0.219 nan 8.250 nan 0.000 0.496 34 E N 1.024 121.225 120.200 0.001 0.000 2.122 34 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 34 E C 1.378 177.979 176.600 0.002 0.000 0.977 34 E CA 0.796 57.197 56.400 0.002 0.000 0.820 34 E CB 0.291 29.992 29.700 0.001 0.000 0.770 34 E HN 0.255 nan 8.360 nan 0.000 0.462 35 E N 0.957 121.158 120.200 0.002 0.000 2.204 35 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 35 E C 1.763 178.365 176.600 0.002 0.000 0.990 35 E CA 0.613 57.014 56.400 0.002 0.000 0.821 35 E CB 0.017 29.718 29.700 0.002 0.000 0.750 35 E HN 0.425 nan 8.360 nan 0.000 0.477 36 E N -0.013 120.188 120.200 0.002 0.000 2.204 36 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 36 E C 2.148 178.750 176.600 0.003 0.000 0.990 36 E CA 0.589 56.990 56.400 0.002 0.000 0.821 36 E CB 0.009 29.710 29.700 0.002 0.000 0.750 36 E HN 0.138 nan 8.360 nan 0.000 0.477 37 R N 0.396 120.898 120.500 0.003 0.000 2.055 37 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 37 R C 2.361 178.663 176.300 0.003 0.000 1.135 37 R CA 0.715 56.817 56.100 0.003 0.000 0.959 37 R CB -0.036 30.266 30.300 0.003 0.000 0.854 37 R HN 0.091 nan 8.270 nan 0.000 0.431 38 Q N 0.854 120.656 119.800 0.003 0.000 2.248 38 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 38 Q C 1.684 177.686 176.000 0.004 0.000 0.984 38 Q CA 1.526 57.330 55.803 0.003 0.000 0.875 38 Q CB -0.055 28.684 28.738 0.002 0.000 0.910 38 Q HN 0.517 nan 8.270 nan 0.000 0.433 39 E N 0.318 120.520 120.200 0.004 0.000 2.028 39 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 39 E C 2.032 178.635 176.600 0.005 0.000 0.984 39 E CA 0.796 57.198 56.400 0.004 0.000 0.800 39 E CB -0.131 29.571 29.700 0.003 0.000 0.758 39 E HN 0.331 nan 8.360 nan 0.000 0.448 40 A N 1.722 124.545 122.820 0.005 0.000 1.873 40 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 40 A C 2.259 179.847 177.584 0.007 0.000 1.193 40 A CA 1.451 53.491 52.037 0.006 0.000 0.629 40 A CB -0.915 18.087 19.000 0.005 0.000 0.826 40 A HN 0.130 nan 8.150 nan 0.000 0.447 41 L N -1.418 119.809 121.223 0.006 0.000 1.994 41 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 41 L C 2.888 179.763 176.870 0.008 0.000 1.071 41 L CA 1.857 56.701 54.840 0.007 0.000 0.745 41 L CB -0.650 41.412 42.059 0.006 0.000 0.892 41 L HN 0.348 nan 8.230 nan 0.000 0.431 42 R N -0.243 120.261 120.500 0.007 0.000 2.105 42 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 42 R C 2.326 178.632 176.300 0.009 0.000 1.135 42 R CA 1.599 57.703 56.100 0.007 0.000 0.967 42 R CB -0.311 29.992 30.300 0.005 0.000 0.861 42 R HN 0.447 nan 8.270 nan 0.000 0.442 43 Q N -0.030 119.776 119.800 0.009 0.000 2.245 43 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 43 Q C 1.874 177.882 176.000 0.013 0.000 0.955 43 Q CA 1.037 56.846 55.803 0.010 0.000 0.870 43 Q CB 0.131 28.874 28.738 0.008 0.000 0.945 43 Q HN 0.368 nan 8.270 nan 0.000 0.461 44 A N 0.386 123.214 122.820 0.013 0.000 1.968 44 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 44 A C 1.806 179.404 177.584 0.023 0.000 1.169 44 A CA 1.525 53.572 52.037 0.017 0.000 0.638 44 A CB -0.316 18.693 19.000 0.015 0.000 0.812 44 A HN 0.392 nan 8.150 nan 0.000 0.446 45 E N 0.578 120.790 120.200 0.021 0.000 2.112 45 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 45 E C 1.750 178.366 176.600 0.028 0.000 0.979 45 E CA 1.370 57.785 56.400 0.024 0.000 0.814 45 E CB -0.301 29.408 29.700 0.015 0.000 0.762 45 E HN 0.674 nan 8.360 nan 0.000 0.460 46 E N 0.191 120.404 120.200 0.022 0.000 2.204 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 46 E C 1.755 178.373 176.600 0.029 0.000 0.990 46 E CA 1.165 57.579 56.400 0.023 0.000 0.821 46 E CB 0.000 29.710 29.700 0.016 0.000 0.750 46 E HN 0.461 nan 8.360 nan 0.000 0.477 47 E N 0.332 120.550 120.200 0.029 0.000 2.140 47 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 47 E C 2.114 178.742 176.600 0.047 0.000 0.973 47 E CA 0.054 56.472 56.400 0.030 0.000 0.829 47 E CB 0.020 29.732 29.700 0.021 0.000 0.781 47 E HN 0.067 nan 8.360 nan 0.000 0.466 48 R N 1.816 122.354 120.500 0.063 0.000 2.075 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 48 R C 1.877 178.275 176.300 0.164 0.000 1.126 48 R CA 1.257 57.424 56.100 0.111 0.000 0.963 48 R CB 0.114 30.475 30.300 0.100 0.000 0.858 48 R HN -0.009 nan 8.270 nan 0.000 0.435 49 K N -0.277 120.188 120.400 0.108 0.000 2.217 49 K HA -0.014 4.305 4.320 -0.000 0.000 0.202 49 K C 1.977 178.640 176.600 0.104 0.000 1.051 49 K CA 0.926 57.280 56.287 0.112 0.000 0.952 49 K CB 0.063 32.597 32.500 0.057 0.000 0.736 49 K HN 0.190 nan 8.250 nan 0.000 0.453 50 A N 2.116 124.977 122.820 0.069 0.000 1.898 50 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 50 A C 1.820 179.424 177.584 0.033 0.000 1.181 50 A CA 1.345 53.408 52.037 0.043 0.000 0.620 50 A CB -0.210 18.805 19.000 0.025 0.000 0.819 50 A HN 0.185 nan 8.150 nan 0.000 0.442 51 K N -1.822 118.591 120.400 0.021 0.000 2.209 51 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 51 K C 1.490 178.013 176.600 -0.128 0.000 1.048 51 K CA 1.431 57.682 56.287 -0.060 0.000 0.940 51 K CB -0.241 32.202 32.500 -0.096 0.000 0.729 51 K HN 0.599 nan 8.250 nan 0.000 0.451 52 Y N 0.105 120.406 120.300 0.001 0.000 2.517 52 Y HA 0.094 4.644 4.550 0.000 0.000 0.281 52 Y C 2.194 178.095 175.900 0.002 0.000 1.125 52 Y CA 0.361 58.462 58.100 0.002 0.000 1.283 52 Y CB 0.185 38.646 38.460 0.002 0.000 1.042 52 Y HN 0.027 nan 8.280 nan 0.000 0.547 53 A N -0.086 122.806 122.820 0.120 0.000 1.930 53 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 53 A C 2.173 179.780 177.584 0.038 0.000 1.176 53 A CA 1.358 53.440 52.037 0.074 0.000 0.632 53 A CB -0.372 18.660 19.000 0.055 0.000 0.819 53 A HN 0.335 nan 8.150 nan 0.000 0.445 54 K N -0.608 119.800 120.400 0.012 0.000 2.097 54 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 54 K C 1.966 178.557 176.600 -0.016 0.000 1.050 54 K CA 1.405 57.688 56.287 -0.007 0.000 0.938 54 K CB -0.243 32.243 32.500 -0.023 0.000 0.718 54 K HN 0.477 nan 8.250 nan 0.000 0.442 55 M N 0.568 120.148 119.600 -0.033 0.000 2.132 55 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 55 M C 2.148 178.455 176.300 0.011 0.000 1.065 55 M CA 1.629 56.906 55.300 -0.037 0.000 1.122 55 M CB -0.254 32.288 32.600 -0.098 0.000 1.365 55 M HN 0.134 nan 8.290 nan 0.000 0.411 56 E N 0.995 121.221 120.200 0.043 0.000 2.058 56 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 56 E C 1.833 178.450 176.600 0.029 0.000 0.997 56 E CA 2.109 58.539 56.400 0.049 0.000 0.801 56 E CB -0.277 29.461 29.700 0.064 0.000 0.746 56 E HN 0.387 nan 8.360 nan 0.000 0.450 57 A N 0.899 123.732 122.820 0.021 0.000 1.908 57 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 57 A C 2.271 179.860 177.584 0.009 0.000 1.181 57 A CA 1.865 53.910 52.037 0.013 0.000 0.627 57 A CB -0.781 18.225 19.000 0.010 0.000 0.818 57 A HN 0.460 nan 8.150 nan 0.000 0.445 58 E N -0.482 119.721 120.200 0.004 0.000 2.153 58 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 58 E C 2.182 178.786 176.600 0.005 0.000 0.988 58 E CA 0.842 57.243 56.400 0.000 0.000 0.811 58 E CB -0.047 29.649 29.700 -0.007 0.000 0.746 58 E HN 0.497 nan 8.360 nan 0.000 0.466 59 R N 0.451 120.958 120.500 0.011 0.000 2.073 59 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 59 R C 2.243 178.553 176.300 0.016 0.000 1.120 59 R CA 1.169 57.278 56.100 0.016 0.000 0.967 59 R CB -0.607 29.707 30.300 0.025 0.000 0.862 59 R HN 0.123 nan 8.270 nan 0.000 0.436 60 E N 1.279 121.489 120.200 0.017 0.000 2.160 60 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 60 E C 1.914 178.521 176.600 0.012 0.000 0.991 60 E CA 0.884 57.293 56.400 0.016 0.000 0.810 60 E CB -0.162 29.547 29.700 0.015 0.000 0.742 60 E HN 0.038 nan 8.360 nan 0.000 0.466 61 V N 1.067 120.986 119.914 0.008 0.000 2.295 61 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 61 V C 2.481 178.577 176.094 0.004 0.000 1.049 61 V CA 2.030 64.333 62.300 0.004 0.000 1.024 61 V CB -0.610 31.213 31.823 0.001 0.000 0.648 61 V HN 0.481 nan 8.190 nan 0.000 0.447 62 M N 0.173 119.777 119.600 0.006 0.000 2.229 62 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 62 M C 2.302 178.611 176.300 0.014 0.000 1.063 62 M CA 1.783 57.088 55.300 0.008 0.000 1.114 62 M CB -0.748 31.858 32.600 0.010 0.000 1.387 62 M HN 0.266 nan 8.290 nan 0.000 0.420 63 R N -0.169 120.342 120.500 0.018 0.000 2.075 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 63 R C 2.292 178.607 176.300 0.024 0.000 1.126 63 R CA 1.767 57.883 56.100 0.026 0.000 0.963 63 R CB -0.476 29.838 30.300 0.024 0.000 0.858 63 R HN 0.411 nan 8.270 nan 0.000 0.435 64 Q N 0.291 120.099 119.800 0.014 0.000 2.079 64 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 64 Q C 2.000 177.999 176.000 -0.001 0.000 0.974 64 Q CA 1.905 57.714 55.803 0.009 0.000 0.840 64 Q CB -0.599 28.142 28.738 0.004 0.000 0.898 64 Q HN 0.361 nan 8.270 nan 0.000 0.430 65 G N 0.926 109.722 108.800 -0.007 0.000 2.476 65 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 65 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 65 G C 1.344 176.219 174.900 -0.042 0.000 1.164 65 G CA 0.970 46.055 45.100 -0.026 0.000 0.768 65 G HN 0.385 nan 8.290 nan 0.000 0.560 66 I N 0.489 121.053 120.570 -0.010 0.000 2.315 66 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 66 I C 2.777 178.919 176.117 0.041 0.000 1.117 66 I CA 0.868 62.177 61.300 0.015 0.000 1.404 66 I CB -0.771 37.287 38.000 0.095 0.000 1.071 66 I HN 0.194 nan 8.210 nan 0.000 0.419 67 R N 0.656 121.181 120.500 0.041 0.000 2.070 67 R HA -0.183 4.156 4.340 -0.000 0.000 0.233 67 R C 1.958 178.272 176.300 0.023 0.000 1.137 67 R CA 1.794 57.927 56.100 0.054 0.000 0.945 67 R CB -0.170 30.152 30.300 0.036 0.000 0.845 67 R HN 0.350 nan 8.270 nan 0.000 0.430 68 D N 0.378 120.767 120.400 -0.018 0.000 2.103 68 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 68 D C 1.653 177.900 176.300 -0.088 0.000 0.997 68 D CA 1.197 55.175 54.000 -0.038 0.000 0.833 68 D CB -0.318 40.454 40.800 -0.045 0.000 0.961 68 D HN 0.151 nan 8.370 nan 0.000 0.447 69 K N -0.453 119.836 120.400 -0.186 0.000 2.189 69 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 69 K C 0.925 177.233 176.600 -0.487 0.000 1.046 69 K CA 1.417 57.462 56.287 -0.403 0.000 0.928 69 K CB -0.055 32.070 32.500 -0.625 0.000 0.720 69 K HN 0.247 nan 8.250 nan 0.000 0.458 70 Y N -0.978 119.323 120.300 0.001 0.000 2.588 70 Y HA 0.295 4.845 4.550 -0.000 0.000 0.247 70 Y C 0.315 176.215 175.900 0.001 0.000 1.157 70 Y CA -0.139 57.962 58.100 0.001 0.000 1.215 70 Y CB 1.221 39.682 38.460 0.002 0.000 1.245 70 Y HN 0.152 nan 8.280 nan 0.000 0.534 71 G N 1.822 110.685 108.800 0.105 0.000 2.587 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.245 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.245 71 G C -0.625 174.320 174.900 0.074 0.000 0.959 71 G CA 0.192 45.334 45.100 0.070 0.000 1.268 71 G HN 0.303 nan 8.290 nan 0.000 0.448 72 I N 0.000 120.605 120.570 0.058 0.000 0.000 72 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 72 I CA 0.000 61.329 61.300 0.049 0.000 0.000 72 I CB 0.000 38.038 38.000 0.064 0.000 0.000 72 I HN 0.000 nan 8.210 nan 0.000 0.000