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 2cax_1_B DATA FIRST_RESID 22 DATA SEQUENCE KDIMGDKTVR VRADLHHIIK IETAKNGGNV KEVMDQALEE YIRKYLPDKL 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.602 176.600 0.003 0.000 0.988 22 K CA 0.000 56.288 56.287 0.002 0.000 0.838 22 K CB 0.000 32.501 32.500 0.002 0.000 1.064 23 D N 2.049 122.451 120.400 0.003 0.000 2.870 23 D HA 0.103 4.743 4.640 -0.000 0.000 0.241 23 D C -0.129 176.173 176.300 0.004 0.000 1.234 23 D CA -0.001 54.001 54.000 0.004 0.000 0.844 23 D CB -0.203 40.599 40.800 0.004 0.000 1.051 23 D HN 0.311 nan 8.370 nan 0.000 0.469 24 I N 0.992 121.564 120.570 0.004 0.000 2.618 24 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 24 I C -0.590 175.530 176.117 0.005 0.000 1.146 24 I CA 0.125 61.427 61.300 0.004 0.000 1.425 24 I CB 0.589 38.591 38.000 0.003 0.000 1.383 24 I HN -0.013 nan 8.210 nan 0.000 0.562 25 M N 7.413 127.016 119.600 0.005 0.000 2.322 25 M HA 0.567 5.047 4.480 -0.000 0.000 0.285 25 M C -0.661 175.643 176.300 0.006 0.000 1.119 25 M CA -0.330 54.974 55.300 0.006 0.000 0.953 25 M CB 1.576 34.180 32.600 0.007 0.000 1.701 25 M HN 0.604 nan 8.290 nan 0.000 0.479 26 G N 1.818 110.621 108.800 0.006 0.000 2.588 26 G HA2 0.538 4.497 3.960 -0.000 0.000 0.281 26 G HA3 0.538 4.497 3.960 -0.000 0.000 0.281 26 G C -0.944 173.960 174.900 0.007 0.000 1.236 26 G CA -0.391 44.713 45.100 0.006 0.000 0.969 26 G HN 0.724 nan 8.290 nan 0.000 0.504 27 D N -1.155 119.249 120.400 0.006 0.000 2.450 27 D HA 0.619 5.258 4.640 -0.000 0.000 0.238 27 D C -0.784 175.520 176.300 0.006 0.000 1.020 27 D CA -0.388 53.616 54.000 0.007 0.000 1.010 27 D CB 2.321 43.125 40.800 0.008 0.000 1.342 27 D HN 0.108 nan 8.370 nan 0.000 0.530 28 K N 0.009 120.413 120.400 0.007 0.000 2.565 28 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 28 K C -1.320 175.283 176.600 0.005 0.000 0.956 28 K CA -0.427 55.863 56.287 0.005 0.000 0.809 28 K CB 1.731 34.234 32.500 0.004 0.000 1.267 28 K HN 0.170 nan 8.250 nan 0.000 0.438 29 T N 2.350 116.906 114.554 0.004 0.000 2.851 29 T HA 0.455 4.804 4.350 -0.000 0.000 0.298 29 T C -0.161 174.539 174.700 0.001 0.000 0.977 29 T CA -0.569 61.534 62.100 0.005 0.000 1.126 29 T CB 0.427 69.296 68.868 0.003 0.000 0.916 29 T HN 0.397 nan 8.240 nan 0.000 0.529 30 V N 1.183 121.099 119.914 0.003 0.000 3.130 30 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 30 V C -0.709 175.385 176.094 -0.000 0.000 1.158 30 V CA -1.618 60.680 62.300 -0.003 0.000 1.029 30 V CB 2.027 33.845 31.823 -0.008 0.000 1.057 30 V HN 0.774 nan 8.190 nan 0.000 0.436 31 R N 0.984 121.479 120.500 -0.008 0.000 2.486 31 R HA 0.878 5.218 4.340 -0.000 0.000 0.286 31 R C -1.173 175.127 176.300 -0.001 0.000 0.999 31 R CA -0.582 55.513 56.100 -0.008 0.000 0.993 31 R CB 1.940 32.230 30.300 -0.016 0.000 1.084 31 R HN 0.734 nan 8.270 nan 0.000 0.487 32 V N 1.136 121.057 119.914 0.012 0.000 3.007 32 V HA 0.419 4.538 4.120 -0.000 0.000 0.311 32 V C 0.003 176.113 176.094 0.026 0.000 1.120 32 V CA -1.218 61.100 62.300 0.029 0.000 0.980 32 V CB 1.929 33.801 31.823 0.082 0.000 1.033 32 V HN 0.686 nan 8.190 nan 0.000 0.429 33 R N 1.030 121.547 120.500 0.027 0.000 2.640 33 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 33 R C 1.324 177.655 176.300 0.051 0.000 1.024 33 R CA 0.696 56.811 56.100 0.025 0.000 1.085 33 R CB 0.963 31.276 30.300 0.022 0.000 0.963 33 R HN 0.991 nan 8.270 nan 0.000 0.426 34 A N 3.512 126.350 122.820 0.030 0.000 1.873 34 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 34 A C 1.493 179.138 177.584 0.101 0.000 1.186 34 A CA 1.749 53.809 52.037 0.039 0.000 0.616 34 A CB -0.474 18.525 19.000 -0.002 0.000 0.823 34 A HN 0.949 nan 8.150 nan 0.000 0.442 35 D N 0.768 121.207 120.400 0.065 0.000 2.123 35 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 35 D C 1.762 178.139 176.300 0.129 0.000 0.992 35 D CA 1.507 55.552 54.000 0.075 0.000 0.833 35 D CB -0.850 39.968 40.800 0.030 0.000 0.954 35 D HN 0.483 nan 8.370 nan 0.000 0.455 36 L N -0.265 121.022 121.223 0.107 0.000 2.005 36 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 36 L C 2.866 179.808 176.870 0.120 0.000 1.072 36 L CA 1.485 56.382 54.840 0.095 0.000 0.744 36 L CB -0.949 41.151 42.059 0.068 0.000 0.895 36 L HN 0.193 nan 8.230 nan 0.000 0.433 37 H N -0.228 118.872 119.070 0.050 0.000 2.357 37 H HA -0.291 4.265 4.556 -0.000 0.000 0.296 37 H C 2.297 177.658 175.328 0.056 0.000 1.108 37 H CA 2.526 58.600 56.048 0.042 0.000 1.273 37 H CB -0.068 29.717 29.762 0.039 0.000 1.367 37 H HN 0.441 nan 8.280 nan 0.000 0.498 38 H N 0.029 119.209 119.070 0.183 0.000 2.353 38 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 38 H C 2.632 177.979 175.328 0.032 0.000 1.090 38 H CA 1.849 57.967 56.048 0.116 0.000 1.327 38 H CB -0.255 29.558 29.762 0.086 0.000 1.383 38 H HN 0.301 nan 8.280 nan 0.000 0.508 39 I N -0.020 120.621 120.570 0.118 0.000 2.286 39 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 39 I C 1.679 177.766 176.117 -0.050 0.000 1.115 39 I CA 0.558 61.884 61.300 0.043 0.000 1.392 39 I CB -0.126 37.911 38.000 0.061 0.000 1.065 39 I HN 0.356 nan 8.210 nan 0.000 0.418 40 I N 0.857 121.377 120.570 -0.083 0.000 2.202 40 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 40 I C 2.507 178.521 176.117 -0.171 0.000 1.091 40 I CA 1.548 62.770 61.300 -0.131 0.000 1.368 40 I CB -1.258 36.634 38.000 -0.179 0.000 1.058 40 I HN 0.257 nan 8.210 nan 0.000 0.410 41 K N 0.779 121.038 120.400 -0.235 0.000 2.152 41 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 41 K C 1.981 178.463 176.600 -0.197 0.000 1.048 41 K CA 1.314 57.470 56.287 -0.218 0.000 0.933 41 K CB 0.106 32.493 32.500 -0.188 0.000 0.721 41 K HN 0.104 nan 8.250 nan 0.000 0.447 42 I N 1.181 121.605 120.570 -0.242 0.000 2.277 42 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 42 I C 2.301 178.360 176.117 -0.095 0.000 1.094 42 I CA 1.199 62.393 61.300 -0.175 0.000 1.393 42 I CB -1.067 36.827 38.000 -0.177 0.000 1.078 42 I HN 0.271 nan 8.210 nan 0.000 0.417 43 E N 1.228 121.379 120.200 -0.082 0.000 2.072 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 43 E C 2.119 178.688 176.600 -0.051 0.000 0.985 43 E CA 2.201 58.570 56.400 -0.052 0.000 0.801 43 E CB -0.177 29.498 29.700 -0.041 0.000 0.750 43 E HN 0.534 nan 8.360 nan 0.000 0.452 44 T N -1.500 113.014 114.554 -0.066 0.000 2.857 44 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 44 T C 2.035 176.705 174.700 -0.049 0.000 1.048 44 T CA 1.035 63.101 62.100 -0.056 0.000 1.139 44 T CB -0.507 68.320 68.868 -0.068 0.000 0.874 44 T HN 0.210 nan 8.240 nan 0.000 0.455 45 A N 2.011 124.796 122.820 -0.058 0.000 1.933 45 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 45 A C 2.376 179.939 177.584 -0.034 0.000 1.175 45 A CA 1.826 53.836 52.037 -0.045 0.000 0.628 45 A CB -0.637 18.331 19.000 -0.054 0.000 0.814 45 A HN 0.541 nan 8.150 nan 0.000 0.444 46 K N -0.519 119.860 120.400 -0.035 0.000 2.031 46 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 46 K C 0.336 176.924 176.600 -0.019 0.000 1.049 46 K CA 1.600 57.873 56.287 -0.024 0.000 0.939 46 K CB -0.103 32.383 32.500 -0.023 0.000 0.717 46 K HN 0.592 nan 8.250 nan 0.000 0.438 47 N N -0.094 118.593 118.700 -0.022 0.000 2.416 47 N HA 0.202 4.942 4.740 -0.000 0.000 0.267 47 N C -0.984 174.515 175.510 -0.018 0.000 1.294 47 N CA -0.041 52.998 53.050 -0.017 0.000 0.891 47 N CB 1.672 40.150 38.487 -0.015 0.000 1.238 47 N HN 0.354 nan 8.380 nan 0.000 0.508 48 G N -0.026 108.762 108.800 -0.020 0.000 2.814 48 G HA2 0.272 4.232 3.960 -0.000 0.000 0.677 48 G HA3 0.272 4.232 3.960 -0.000 0.000 0.677 48 G C 0.122 175.008 174.900 -0.023 0.000 1.429 48 G CA -0.639 44.450 45.100 -0.019 0.000 0.868 48 G HN 0.761 nan 8.290 nan 0.000 0.553 49 G N -0.179 108.608 108.800 -0.021 0.000 2.655 49 G HA2 0.429 4.389 3.960 -0.000 0.000 0.680 49 G HA3 0.429 4.389 3.960 -0.000 0.000 0.680 49 G C -0.336 174.546 174.900 -0.029 0.000 1.302 49 G CA 0.504 45.589 45.100 -0.024 0.000 0.872 49 G HN 2.723 nan 8.290 nan 0.000 0.540 50 N N -1.745 116.936 118.700 -0.031 0.000 2.629 50 N HA 0.546 5.286 4.740 -0.000 0.000 0.279 50 N C 0.980 176.458 175.510 -0.054 0.000 1.344 50 N CA -0.159 52.868 53.050 -0.038 0.000 0.789 50 N CB 1.824 40.297 38.487 -0.024 0.000 1.508 50 N HN 0.578 nan 8.380 nan 0.000 0.516 51 V N 0.656 120.526 119.914 -0.073 0.000 2.379 51 V HA -0.158 3.961 4.120 -0.000 0.000 0.245 51 V C 2.715 178.769 176.094 -0.067 0.000 1.044 51 V CA 1.508 63.739 62.300 -0.115 0.000 1.036 51 V CB -0.776 30.920 31.823 -0.211 0.000 0.664 51 V HN 0.757 nan 8.190 nan 0.000 0.453 52 K N 0.245 120.626 120.400 -0.033 0.000 2.044 52 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 52 K C 2.142 178.734 176.600 -0.013 0.000 1.049 52 K CA 2.261 58.541 56.287 -0.012 0.000 0.927 52 K CB -0.165 32.335 32.500 -0.001 0.000 0.713 52 K HN 0.579 nan 8.250 nan 0.000 0.443 53 E N -0.160 120.030 120.200 -0.016 0.000 2.049 53 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 53 E C 2.018 178.610 176.600 -0.013 0.000 1.007 53 E CA 1.752 58.144 56.400 -0.012 0.000 0.809 53 E CB -0.034 29.657 29.700 -0.014 0.000 0.749 53 E HN 0.103 nan 8.360 nan 0.000 0.450 54 V N 0.845 120.745 119.914 -0.024 0.000 2.343 54 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 54 V C 2.243 178.328 176.094 -0.015 0.000 1.051 54 V CA 1.678 63.964 62.300 -0.023 0.000 1.036 54 V CB -0.321 31.478 31.823 -0.041 0.000 0.654 54 V HN 0.311 nan 8.190 nan 0.000 0.451 55 M N 0.397 119.985 119.600 -0.021 0.000 2.159 55 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 55 M C 1.613 177.916 176.300 0.004 0.000 1.063 55 M CA 1.693 56.987 55.300 -0.010 0.000 1.110 55 M CB -0.870 31.725 32.600 -0.008 0.000 1.374 55 M HN 0.286 nan 8.290 nan 0.000 0.411 56 D N -0.404 119.999 120.400 0.005 0.000 2.117 56 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 56 D C 1.961 178.273 176.300 0.020 0.000 0.987 56 D CA 1.245 55.253 54.000 0.012 0.000 0.829 56 D CB -0.339 40.467 40.800 0.009 0.000 0.961 56 D HN 0.569 nan 8.370 nan 0.000 0.460 57 Q N -0.003 119.807 119.800 0.015 0.000 2.119 57 Q HA -0.096 4.243 4.340 -0.000 0.000 0.201 57 Q C 2.008 178.029 176.000 0.035 0.000 0.972 57 Q CA 1.299 57.114 55.803 0.020 0.000 0.847 57 Q CB -0.005 28.740 28.738 0.010 0.000 0.903 57 Q HN 0.198 nan 8.270 nan 0.000 0.433 58 A N 0.838 123.679 122.820 0.035 0.000 1.933 58 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 58 A C 2.010 179.650 177.584 0.093 0.000 1.175 58 A CA 0.917 52.988 52.037 0.057 0.000 0.628 58 A CB -0.637 18.387 19.000 0.041 0.000 0.814 58 A HN 0.472 nan 8.150 nan 0.000 0.444 59 L N -0.993 120.271 121.223 0.068 0.000 2.005 59 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 59 L C 2.666 179.618 176.870 0.136 0.000 1.072 59 L CA 1.906 56.797 54.840 0.085 0.000 0.744 59 L CB -0.391 41.690 42.059 0.036 0.000 0.895 59 L HN 0.582 nan 8.230 nan 0.000 0.433 60 E N -0.105 120.148 120.200 0.088 0.000 2.097 60 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 60 E C 1.925 178.575 176.600 0.084 0.000 1.000 60 E CA 1.643 58.090 56.400 0.077 0.000 0.804 60 E CB 0.094 29.821 29.700 0.044 0.000 0.740 60 E HN 0.519 nan 8.360 nan 0.000 0.454 61 E N -0.720 119.530 120.200 0.083 0.000 2.107 61 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 61 E C 1.825 178.466 176.600 0.067 0.000 0.982 61 E CA 0.777 57.209 56.400 0.052 0.000 0.809 61 E CB -0.179 29.547 29.700 0.042 0.000 0.756 61 E HN 0.367 nan 8.360 nan 0.000 0.459 62 Y N 1.408 121.735 120.300 0.044 0.000 2.128 62 Y HA -0.236 4.313 4.550 -0.000 0.000 0.284 62 Y C 1.976 177.953 175.900 0.128 0.000 1.154 62 Y CA 1.559 59.734 58.100 0.125 0.000 1.149 62 Y CB -0.139 38.420 38.460 0.165 0.000 0.976 62 Y HN -0.057 nan 8.280 nan 0.000 0.505 63 I N -0.002 120.725 120.570 0.263 0.000 2.394 63 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 63 I C 2.359 178.479 176.117 0.006 0.000 1.136 63 I CA 1.301 62.704 61.300 0.172 0.000 1.425 63 I CB -0.313 37.793 38.000 0.178 0.000 1.079 63 I HN 0.222 nan 8.210 nan 0.000 0.425 64 R N 0.404 120.886 120.500 -0.031 0.000 2.115 64 R HA -0.144 4.196 4.340 -0.000 0.000 0.226 64 R C 2.253 178.447 176.300 -0.176 0.000 1.100 64 R CA 0.905 56.959 56.100 -0.077 0.000 0.980 64 R CB -0.196 30.070 30.300 -0.057 0.000 0.875 64 R HN 0.278 nan 8.270 nan 0.000 0.445 65 K N -0.094 120.116 120.400 -0.318 0.000 2.057 65 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 65 K C 0.938 177.145 176.600 -0.654 0.000 1.050 65 K CA 1.443 57.373 56.287 -0.595 0.000 0.935 65 K CB 0.159 32.075 32.500 -0.975 0.000 0.715 65 K HN 0.139 nan 8.250 nan 0.000 0.439 66 Y N -0.947 119.173 120.300 -0.299 0.000 2.483 66 Y HA 0.265 4.815 4.550 -0.000 0.000 0.258 66 Y C 0.478 176.290 175.900 -0.147 0.000 1.083 66 Y CA -0.109 57.827 58.100 -0.273 0.000 1.283 66 Y CB 0.858 39.026 38.460 -0.487 0.000 1.178 66 Y HN -0.131 nan 8.280 nan 0.000 0.515 67 L N 1.477 122.705 121.223 0.008 0.000 3.059 67 L HA 0.295 4.635 4.340 -0.000 0.000 0.298 67 L C -1.934 174.943 176.870 0.012 0.000 1.304 67 L CA -1.024 53.837 54.840 0.036 0.000 0.855 67 L CB 0.882 42.991 42.059 0.083 0.000 1.266 67 L HN -0.119 nan 8.230 nan 0.000 0.572 68 P HA -0.197 nan 4.420 nan 0.000 0.215 68 P C 0.927 178.225 177.300 -0.004 0.000 1.157 68 P CA 1.582 64.669 63.100 -0.021 0.000 0.868 68 P CB 0.127 31.803 31.700 -0.039 0.000 0.788 69 D N 1.192 121.592 120.400 -0.001 0.000 2.242 69 D HA -0.245 4.394 4.640 -0.000 0.000 0.190 69 D C 1.459 177.766 176.300 0.012 0.000 1.012 69 D CA 1.666 55.669 54.000 0.005 0.000 0.875 69 D CB -0.972 39.833 40.800 0.008 0.000 0.922 69 D HN 0.197 nan 8.370 nan 0.000 0.448 70 K N 0.488 120.900 120.400 0.020 0.000 2.217 70 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 70 K C 1.558 178.172 176.600 0.025 0.000 1.051 70 K CA -0.147 56.156 56.287 0.027 0.000 0.952 70 K CB -0.420 32.104 32.500 0.041 0.000 0.736 70 K HN 0.395 nan 8.250 nan 0.000 0.453 71 L N 0.000 121.236 121.223 0.022 0.000 0.000 71 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 71 L CA 0.000 54.852 54.840 0.020 0.000 0.000 71 L CB 0.000 42.069 42.059 0.016 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000