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 3crp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLADKV EELLSKNYHL ANEVARLAKL VG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 0.990 121.390 120.400 -0.000 0.000 2.025 2 K HA 0.106 4.426 4.320 0.000 0.000 0.207 2 K C 1.398 177.998 176.600 0.000 0.000 1.049 2 K CA 2.514 58.801 56.287 0.000 0.000 0.933 2 K CB -0.502 31.998 32.500 0.000 0.000 0.714 2 K HN 0.541 nan 8.250 nan 0.000 0.438 3 V N 0.997 120.911 119.914 -0.000 0.000 2.358 3 V HA -0.206 3.914 4.120 0.000 0.000 0.246 3 V C 2.281 178.375 176.094 -0.001 0.000 1.047 3 V CA 1.972 64.272 62.300 -0.000 0.000 1.035 3 V CB -0.482 31.341 31.823 -0.001 0.000 0.658 3 V HN 0.335 nan 8.190 nan 0.000 0.452 4 K N 0.424 120.823 120.400 -0.001 0.000 2.063 4 K HA -0.213 4.107 4.320 0.000 0.000 0.208 4 K C 2.158 178.757 176.600 -0.001 0.000 1.048 4 K CA 1.714 58.000 56.287 -0.001 0.000 0.928 4 K CB -0.434 32.065 32.500 -0.002 0.000 0.713 4 K HN 0.522 nan 8.250 nan 0.000 0.442 5 Q N -0.281 119.518 119.800 -0.000 0.000 2.096 5 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 5 Q C 2.134 178.135 176.000 0.001 0.000 0.982 5 Q CA 1.761 57.564 55.803 0.000 0.000 0.850 5 Q CB -0.115 28.624 28.738 0.001 0.000 0.901 5 Q HN 0.289 nan 8.270 nan 0.000 0.422 6 L N -0.330 120.894 121.223 0.001 0.000 2.109 6 L HA -0.114 4.226 4.340 0.000 0.000 0.207 6 L C 2.445 179.316 176.870 0.001 0.000 1.086 6 L CA 0.781 55.621 54.840 0.001 0.000 0.760 6 L CB -0.477 41.583 42.059 0.001 0.000 0.910 6 L HN 0.198 nan 8.230 nan 0.000 0.437 7 A N -0.121 122.699 122.820 -0.000 0.000 1.902 7 A HA -0.236 4.084 4.320 0.000 0.000 0.217 7 A C 1.919 179.503 177.584 -0.001 0.000 1.181 7 A CA 1.998 54.034 52.037 -0.001 0.000 0.623 7 A CB -0.488 18.510 19.000 -0.003 0.000 0.818 7 A HN 0.348 nan 8.150 nan 0.000 0.443 8 D N -0.535 119.864 120.400 -0.001 0.000 2.144 8 D HA -0.120 4.520 4.640 0.000 0.000 0.200 8 D C 1.922 178.223 176.300 0.002 0.000 0.978 8 D CA 1.567 55.567 54.000 -0.001 0.000 0.833 8 D CB -0.162 40.638 40.800 -0.001 0.000 0.961 8 D HN 0.409 nan 8.370 nan 0.000 0.470 9 K N 1.005 121.407 120.400 0.003 0.000 2.057 9 K HA -0.080 4.240 4.320 0.000 0.000 0.207 9 K C 1.933 178.537 176.600 0.007 0.000 1.049 9 K CA 0.733 57.024 56.287 0.005 0.000 0.931 9 K CB -0.562 31.941 32.500 0.005 0.000 0.714 9 K HN -0.072 nan 8.250 nan 0.000 0.440 10 V N 1.753 121.670 119.914 0.005 0.000 2.252 10 V HA -0.261 3.859 4.120 0.000 0.000 0.249 10 V C 2.266 178.363 176.094 0.006 0.000 1.056 10 V CA 2.197 64.501 62.300 0.006 0.000 1.022 10 V CB -0.500 31.324 31.823 0.003 0.000 0.641 10 V HN 0.405 nan 8.190 nan 0.000 0.445 11 E N -0.301 119.900 120.200 0.002 0.000 2.110 11 E HA -0.250 4.100 4.350 0.000 0.000 0.193 11 E C 2.198 178.802 176.600 0.007 0.000 0.988 11 E CA 1.336 57.736 56.400 -0.001 0.000 0.804 11 E CB -0.219 29.476 29.700 -0.007 0.000 0.745 11 E HN 0.777 nan 8.360 nan 0.000 0.458 12 E N 0.825 121.031 120.200 0.010 0.000 2.051 12 E HA -0.156 4.194 4.350 0.000 0.000 0.192 12 E C 2.244 178.860 176.600 0.026 0.000 0.991 12 E CA 0.695 57.104 56.400 0.016 0.000 0.799 12 E CB -0.013 29.695 29.700 0.012 0.000 0.748 12 E HN 0.190 nan 8.360 nan 0.000 0.449 13 L N 0.553 121.791 121.223 0.024 0.000 2.156 13 L HA -0.127 4.213 4.340 0.000 0.000 0.208 13 L C 2.560 179.456 176.870 0.043 0.000 1.095 13 L CA 0.495 55.354 54.840 0.032 0.000 0.770 13 L CB -0.252 41.822 42.059 0.024 0.000 0.914 13 L HN 0.228 nan 8.230 nan 0.000 0.439 14 L N -1.082 120.163 121.223 0.036 0.000 2.093 14 L HA -0.171 4.169 4.340 0.000 0.000 0.208 14 L C 2.839 179.755 176.870 0.077 0.000 1.085 14 L CA 1.012 55.880 54.840 0.046 0.000 0.755 14 L CB -0.456 41.613 42.059 0.018 0.000 0.904 14 L HN 0.221 nan 8.230 nan 0.000 0.435 15 S N 0.136 115.876 115.700 0.066 0.000 2.356 15 S HA -0.267 4.203 4.470 0.000 0.000 0.223 15 S C 2.113 176.808 174.600 0.158 0.000 1.032 15 S CA 1.767 60.029 58.200 0.103 0.000 1.005 15 S CB -0.081 63.156 63.200 0.060 0.000 0.867 15 S HN 0.330 nan 8.310 nan 0.000 0.449 16 K N 0.624 121.093 120.400 0.115 0.000 2.057 16 K HA -0.140 4.180 4.320 0.000 0.000 0.207 16 K C 2.101 178.786 176.600 0.142 0.000 1.049 16 K CA 1.696 58.062 56.287 0.132 0.000 0.931 16 K CB -0.405 32.147 32.500 0.087 0.000 0.714 16 K HN 0.447 nan 8.250 nan 0.000 0.440 17 N N -0.532 118.237 118.700 0.115 0.000 2.061 17 N HA -0.251 4.489 4.740 0.000 0.000 0.193 17 N C 1.799 177.391 175.510 0.137 0.000 1.030 17 N CA 1.578 54.688 53.050 0.100 0.000 0.856 17 N CB -0.243 38.296 38.487 0.087 0.000 1.023 17 N HN 0.274 nan 8.380 nan 0.000 0.424 18 Y N 0.300 120.627 120.300 0.045 0.000 2.181 18 Y HA -0.216 4.333 4.550 -0.001 0.000 0.288 18 Y C 2.507 178.449 175.900 0.071 0.000 1.146 18 Y CA 2.215 60.342 58.100 0.045 0.000 1.164 18 Y CB -0.981 37.506 38.460 0.046 0.000 0.982 18 Y HN 0.320 nan 8.280 nan 0.000 0.515 19 H N -0.073 118.998 119.070 0.003 0.000 2.290 19 H HA -0.168 4.388 4.556 0.001 0.000 0.298 19 H C 2.064 177.339 175.328 -0.089 0.000 1.087 19 H CA 2.573 58.570 56.048 -0.085 0.000 1.291 19 H CB -0.615 29.143 29.762 -0.007 0.000 1.369 19 H HN 0.404 nan 8.280 nan 0.000 0.492 20 L N -0.330 120.791 121.223 -0.168 0.000 2.046 20 L HA -0.143 4.197 4.340 0.000 0.000 0.208 20 L C 2.889 179.644 176.870 -0.192 0.000 1.077 20 L CA 1.072 55.773 54.840 -0.230 0.000 0.747 20 L CB -0.752 41.257 42.059 -0.084 0.000 0.896 20 L HN 0.433 nan 8.230 nan 0.000 0.432 21 A N 0.223 122.968 122.820 -0.126 0.000 1.933 21 A HA -0.220 4.100 4.320 0.000 0.000 0.218 21 A C 2.049 179.535 177.584 -0.165 0.000 1.175 21 A CA 1.945 53.916 52.037 -0.110 0.000 0.628 21 A CB -0.568 18.398 19.000 -0.056 0.000 0.814 21 A HN 0.433 nan 8.150 nan 0.000 0.444 22 N N 0.025 118.575 118.700 -0.250 0.000 2.166 22 N HA -0.115 4.625 4.740 0.000 0.000 0.186 22 N C 1.597 176.988 175.510 -0.198 0.000 1.019 22 N CA 1.302 54.203 53.050 -0.248 0.000 0.856 22 N CB -0.283 38.020 38.487 -0.308 0.000 0.993 22 N HN 0.487 nan 8.380 nan 0.000 0.426 23 E N 0.473 120.514 120.200 -0.265 0.000 2.072 23 E HA -0.036 4.314 4.350 0.000 0.000 0.190 23 E C 2.134 178.651 176.600 -0.139 0.000 0.982 23 E CA 0.408 56.675 56.400 -0.222 0.000 0.803 23 E CB -0.265 29.240 29.700 -0.325 0.000 0.755 23 E HN 0.106 nan 8.360 nan 0.000 0.453 24 V N 1.815 121.652 119.914 -0.129 0.000 2.332 24 V HA -0.273 3.847 4.120 0.000 0.000 0.248 24 V C 2.487 178.539 176.094 -0.070 0.000 1.055 24 V CA 1.869 64.119 62.300 -0.084 0.000 1.038 24 V CB -0.914 30.867 31.823 -0.069 0.000 0.651 24 V HN 0.237 nan 8.190 nan 0.000 0.450 25 A N 0.055 122.828 122.820 -0.078 0.000 1.877 25 A HA -0.277 4.043 4.320 0.000 0.000 0.216 25 A C 2.415 179.967 177.584 -0.052 0.000 1.186 25 A CA 2.176 54.176 52.037 -0.060 0.000 0.620 25 A CB -0.613 18.347 19.000 -0.067 0.000 0.822 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 R N -0.426 120.036 120.500 -0.062 0.000 2.080 26 R HA -0.129 4.211 4.340 0.000 0.000 0.236 26 R C 1.997 178.274 176.300 -0.038 0.000 1.137 26 R CA 1.947 58.018 56.100 -0.048 0.000 0.943 26 R CB -0.431 29.837 30.300 -0.052 0.000 0.846 26 R HN 0.513 nan 8.270 nan 0.000 0.431 27 L N 0.095 121.291 121.223 -0.044 0.000 2.109 27 L HA -0.030 4.310 4.340 0.000 0.000 0.207 27 L C 2.719 179.571 176.870 -0.029 0.000 1.086 27 L CA 1.024 55.843 54.840 -0.035 0.000 0.760 27 L CB -0.450 41.585 42.059 -0.039 0.000 0.910 27 L HN 0.316 nan 8.230 nan 0.000 0.437 28 A N 0.256 123.057 122.820 -0.032 0.000 1.940 28 A HA -0.241 4.079 4.320 0.000 0.000 0.219 28 A C 2.276 179.848 177.584 -0.020 0.000 1.176 28 A CA 1.741 53.763 52.037 -0.025 0.000 0.631 28 A CB -0.370 18.615 19.000 -0.025 0.000 0.814 28 A HN 0.332 nan 8.150 nan 0.000 0.446 29 K N -1.128 119.260 120.400 -0.021 0.000 2.362 29 K HA 0.029 4.349 4.320 0.000 0.000 0.200 29 K C 0.932 177.523 176.600 -0.014 0.000 1.046 29 K CA 0.564 56.841 56.287 -0.016 0.000 0.952 29 K CB -0.059 32.431 32.500 -0.017 0.000 0.753 29 K HN 0.291 nan 8.250 nan 0.000 0.466 30 L N -0.008 121.206 121.223 -0.015 0.000 2.585 30 L HA -0.018 4.322 4.340 0.000 0.000 0.226 30 L C 1.726 178.590 176.870 -0.011 0.000 1.113 30 L CA 0.794 55.627 54.840 -0.012 0.000 0.876 30 L CB 0.135 42.186 42.059 -0.013 0.000 1.072 30 L HN -0.019 nan 8.230 nan 0.000 0.468 31 V N -2.336 117.571 119.914 -0.012 0.000 3.078 31 V HA 0.371 4.491 4.120 0.000 0.000 0.265 31 V C 1.125 177.214 176.094 -0.009 0.000 1.122 31 V CA 0.560 62.854 62.300 -0.011 0.000 1.141 31 V CB -1.398 30.417 31.823 -0.012 0.000 0.735 31 V HN 0.460 nan 8.190 nan 0.000 0.498 32 G N 0.000 108.795 108.800 -0.008 0.000 0.000 32 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 32 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 32 G HN 0.000 nan 8.290 nan 0.000 0.000