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 1ojh_1_K DATA FIRST_RESID 7 DATA SEQUENCE LSLEQQFSIR SFATQVQNXS HDQAKDFLVK LYEQXVVREA TYQELLKHQW 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.825 176.870 -0.074 0.000 1.165 7 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 7 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 8 S N 1.078 116.729 115.700 -0.081 0.000 2.580 8 S HA 0.167 4.638 4.470 0.000 0.000 0.266 8 S C 1.349 175.840 174.600 -0.180 0.000 1.354 8 S CA -0.061 58.075 58.200 -0.107 0.000 1.008 8 S CB 0.370 63.520 63.200 -0.084 0.000 0.898 8 S HN 0.289 nan 8.310 nan 0.000 0.555 9 L N 0.807 121.882 121.223 -0.248 0.000 2.046 9 L HA -0.118 4.222 4.340 0.000 0.000 0.208 9 L C 2.740 179.256 176.870 -0.589 0.000 1.077 9 L CA 1.744 56.280 54.840 -0.507 0.000 0.747 9 L CB -0.647 41.114 42.059 -0.496 0.000 0.896 9 L HN 0.746 nan 8.230 nan 0.000 0.432 10 E N -0.345 119.696 120.200 -0.264 0.000 2.110 10 E HA -0.237 4.113 4.350 0.000 0.000 0.193 10 E C 2.209 178.780 176.600 -0.049 0.000 0.988 10 E CA 1.105 57.452 56.400 -0.090 0.000 0.804 10 E CB -0.049 29.637 29.700 -0.023 0.000 0.745 10 E HN 0.502 nan 8.360 nan 0.000 0.458 11 Q N -0.039 119.712 119.800 -0.083 0.000 2.137 11 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 11 Q C 2.195 178.175 176.000 -0.033 0.000 0.960 11 Q CA 0.939 56.716 55.803 -0.044 0.000 0.847 11 Q CB -0.034 28.674 28.738 -0.050 0.000 0.915 11 Q HN 0.343 nan 8.270 nan 0.000 0.448 12 Q N -0.163 119.576 119.800 -0.101 0.000 2.096 12 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 12 Q C 1.713 177.771 176.000 0.097 0.000 0.982 12 Q CA 1.247 57.016 55.803 -0.055 0.000 0.850 12 Q CB -0.050 28.589 28.738 -0.166 0.000 0.901 12 Q HN 0.300 nan 8.270 nan 0.000 0.422 13 F N 0.398 120.359 119.950 0.017 0.000 2.234 13 F HA -0.144 4.383 4.527 0.000 0.000 0.299 13 F C 2.726 178.546 175.800 0.032 0.000 1.087 13 F CA 1.219 59.232 58.000 0.021 0.000 1.340 13 F CB -1.154 37.855 39.000 0.016 0.000 1.031 13 F HN 0.105 nan 8.300 nan 0.000 0.500 14 S N 0.239 116.060 115.700 0.202 0.000 2.387 14 S HA -0.138 4.332 4.470 0.000 0.000 0.226 14 S C 2.088 176.774 174.600 0.143 0.000 1.026 14 S CA 1.004 59.286 58.200 0.138 0.000 0.972 14 S CB -0.945 62.302 63.200 0.079 0.000 0.814 14 S HN 0.353 nan 8.310 nan 0.000 0.477 15 I N 1.393 122.038 120.570 0.125 0.000 2.202 15 I HA -0.094 4.076 4.170 0.000 0.000 0.242 15 I C 3.008 179.232 176.117 0.178 0.000 1.091 15 I CA 1.393 62.780 61.300 0.145 0.000 1.368 15 I CB -0.308 37.748 38.000 0.094 0.000 1.058 15 I HN 0.257 nan 8.210 nan 0.000 0.410 16 R N 1.147 121.737 120.500 0.150 0.000 2.091 16 R HA -0.132 4.208 4.340 0.000 0.000 0.238 16 R C 2.281 178.635 176.300 0.091 0.000 1.136 16 R CA 2.034 58.204 56.100 0.117 0.000 0.959 16 R CB -0.617 29.761 30.300 0.130 0.000 0.856 16 R HN 0.232 nan 8.270 nan 0.000 0.437 17 S N -0.081 115.685 115.700 0.111 0.000 2.383 17 S HA -0.103 4.367 4.470 0.000 0.000 0.227 17 S C 1.524 176.181 174.600 0.094 0.000 1.026 17 S CA 1.136 59.383 58.200 0.078 0.000 0.981 17 S CB -0.470 62.781 63.200 0.085 0.000 0.818 17 S HN 0.384 nan 8.310 nan 0.000 0.472 18 F N 2.717 122.665 119.950 -0.003 0.000 2.134 18 F HA -0.060 4.467 4.527 0.000 0.000 0.299 18 F C 2.336 178.105 175.800 -0.053 0.000 1.097 18 F CA 0.806 58.786 58.000 -0.033 0.000 1.264 18 F CB -0.738 38.253 39.000 -0.015 0.000 1.001 18 F HN 0.179 nan 8.300 nan 0.000 0.479 19 A N -0.771 122.010 122.820 -0.066 0.000 1.972 19 A HA -0.164 4.156 4.320 0.000 0.000 0.219 19 A C 2.189 179.661 177.584 -0.188 0.000 1.169 19 A CA 2.172 54.116 52.037 -0.155 0.000 0.635 19 A CB -1.369 17.616 19.000 -0.024 0.000 0.810 19 A HN 0.424 nan 8.150 nan 0.000 0.446 20 T N -0.554 113.924 114.554 -0.126 0.000 2.777 20 T HA -0.182 4.168 4.350 0.000 0.000 0.266 20 T C 2.060 176.657 174.700 -0.173 0.000 1.040 20 T CA 1.560 63.589 62.100 -0.118 0.000 1.141 20 T CB -0.231 68.595 68.868 -0.069 0.000 0.868 20 T HN 0.668 nan 8.240 nan 0.000 0.444 21 Q N 0.489 120.150 119.800 -0.232 0.000 2.096 21 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 21 Q C 2.304 178.068 176.000 -0.393 0.000 0.982 21 Q CA 1.345 56.975 55.803 -0.289 0.000 0.850 21 Q CB -0.205 28.346 28.738 -0.312 0.000 0.901 21 Q HN 0.358 nan 8.270 nan 0.000 0.422 22 V N 0.961 120.538 119.914 -0.562 0.000 2.343 22 V HA -0.283 3.837 4.120 0.000 0.000 0.247 22 V C 2.381 178.319 176.094 -0.260 0.000 1.051 22 V CA 2.182 64.191 62.300 -0.485 0.000 1.036 22 V CB -0.734 30.750 31.823 -0.566 0.000 0.654 22 V HN 0.504 nan 8.190 nan 0.000 0.451 23 Q N -0.025 119.649 119.800 -0.209 0.000 2.234 23 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 23 Q C 1.145 177.079 176.000 -0.110 0.000 0.980 23 Q CA 1.044 56.768 55.803 -0.132 0.000 0.869 23 Q CB 0.111 28.784 28.738 -0.108 0.000 0.912 23 Q HN 0.659 nan 8.270 nan 0.000 0.436 27 H N 0.610 119.675 119.070 -0.009 0.000 2.319 27 H HA -0.131 4.425 4.556 0.000 0.000 0.299 27 H C 0.974 176.308 175.328 0.011 0.000 1.092 27 H CA 2.190 58.236 56.048 -0.003 0.000 1.302 27 H CB -0.049 29.712 29.762 -0.003 0.000 1.373 27 H HN 0.669 nan 8.280 nan 0.000 0.497 28 D N 0.289 120.686 120.400 -0.006 0.000 2.117 28 D HA -0.137 4.503 4.640 0.000 0.000 0.198 28 D C 2.333 178.634 176.300 0.002 0.000 0.982 28 D CA 0.905 54.863 54.000 -0.070 0.000 0.828 28 D CB -0.303 40.472 40.800 -0.041 0.000 0.967 28 D HN 0.544 nan 8.370 nan 0.000 0.464 29 Q N 0.345 120.169 119.800 0.041 0.000 2.096 29 Q HA -0.130 4.211 4.340 0.000 0.000 0.204 29 Q C 2.192 178.261 176.000 0.116 0.000 0.982 29 Q CA 1.622 57.472 55.803 0.078 0.000 0.850 29 Q CB -0.139 28.637 28.738 0.063 0.000 0.901 29 Q HN 0.230 nan 8.270 nan 0.000 0.422 30 A N 1.220 124.094 122.820 0.091 0.000 1.898 30 A HA -0.204 4.116 4.320 0.000 0.000 0.216 30 A C 1.905 179.577 177.584 0.147 0.000 1.181 30 A CA 1.421 53.521 52.037 0.106 0.000 0.620 30 A CB -0.270 18.783 19.000 0.088 0.000 0.819 30 A HN 0.173 nan 8.150 nan 0.000 0.442 31 K N -0.420 120.035 120.400 0.092 0.000 2.026 31 K HA -0.152 4.168 4.320 0.000 0.000 0.208 31 K C 1.590 178.237 176.600 0.079 0.000 1.048 31 K CA 1.528 57.848 56.287 0.054 0.000 0.929 31 K CB -0.286 32.179 32.500 -0.058 0.000 0.713 31 K HN 0.366 nan 8.250 nan 0.000 0.439 32 D N 0.333 120.780 120.400 0.079 0.000 2.117 32 D HA -0.161 4.479 4.640 0.000 0.000 0.197 32 D C 1.647 178.022 176.300 0.124 0.000 0.987 32 D CA 0.963 55.010 54.000 0.079 0.000 0.829 32 D CB -0.248 40.593 40.800 0.067 0.000 0.961 32 D HN 0.053 nan 8.370 nan 0.000 0.460 33 F N 0.773 120.755 119.950 0.054 0.000 2.146 33 F HA -0.118 4.409 4.527 0.000 0.000 0.298 33 F C 2.094 177.957 175.800 0.105 0.000 1.096 33 F CA 0.624 58.675 58.000 0.086 0.000 1.275 33 F CB -0.250 38.815 39.000 0.108 0.000 1.008 33 F HN -0.090 nan 8.300 nan 0.000 0.480 34 L N -0.194 121.250 121.223 0.368 0.000 2.042 34 L HA -0.169 4.171 4.340 0.000 0.000 0.210 34 L C 2.206 179.180 176.870 0.174 0.000 1.076 34 L CA 1.639 56.644 54.840 0.274 0.000 0.749 34 L CB -1.034 41.143 42.059 0.197 0.000 0.893 34 L HN 0.039 nan 8.230 nan 0.000 0.432 35 V N -0.326 119.653 119.914 0.109 0.000 2.343 35 V HA -0.297 3.823 4.120 0.000 0.000 0.247 35 V C 2.601 178.744 176.094 0.081 0.000 1.051 35 V CA 2.001 64.348 62.300 0.078 0.000 1.036 35 V CB -0.675 31.169 31.823 0.034 0.000 0.654 35 V HN 0.459 nan 8.190 nan 0.000 0.451 36 K N -0.510 119.892 120.400 0.004 0.000 2.057 36 K HA -0.178 4.142 4.320 0.000 0.000 0.207 36 K C 2.098 178.652 176.600 -0.077 0.000 1.049 36 K CA 1.392 57.634 56.287 -0.076 0.000 0.931 36 K CB -0.323 32.050 32.500 -0.212 0.000 0.714 36 K HN 0.264 nan 8.250 nan 0.000 0.440 37 L N 0.204 121.394 121.223 -0.054 0.000 2.072 37 L HA -0.144 4.196 4.340 0.000 0.000 0.205 37 L C 2.143 179.048 176.870 0.059 0.000 1.079 37 L CA 1.459 56.295 54.840 -0.006 0.000 0.752 37 L CB -0.562 41.575 42.059 0.130 0.000 0.906 37 L HN 0.127 nan 8.230 nan 0.000 0.436 38 Y N 0.671 120.976 120.300 0.008 0.000 2.128 38 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 38 Y C 2.678 178.573 175.900 -0.009 0.000 1.154 38 Y CA 2.356 60.461 58.100 0.008 0.000 1.149 38 Y CB -0.176 38.297 38.460 0.021 0.000 0.976 38 Y HN 0.450 nan 8.280 nan 0.000 0.505 39 E N 0.517 120.782 120.200 0.109 0.000 2.085 39 E HA -0.275 4.075 4.350 0.000 0.000 0.194 39 E C 1.345 177.904 176.600 -0.067 0.000 0.994 39 E CA 0.976 57.386 56.400 0.016 0.000 0.801 39 E CB -0.241 29.482 29.700 0.039 0.000 0.743 39 E HN 0.628 nan 8.360 nan 0.000 0.453 43 V N 1.042 120.908 119.914 -0.080 0.000 2.295 43 V HA -0.221 3.899 4.120 0.000 0.000 0.246 43 V C 2.524 178.600 176.094 -0.030 0.000 1.049 43 V CA 2.847 65.120 62.300 -0.044 0.000 1.024 43 V CB -0.703 31.097 31.823 -0.039 0.000 0.648 43 V HN 0.445 nan 8.190 nan 0.000 0.447 44 R N -0.358 120.116 120.500 -0.042 0.000 2.073 44 R HA -0.146 4.194 4.340 0.000 0.000 0.234 44 R C 2.401 178.711 176.300 0.015 0.000 1.134 44 R CA 1.490 57.577 56.100 -0.022 0.000 0.952 44 R CB -0.348 29.921 30.300 -0.052 0.000 0.850 44 R HN 0.526 nan 8.270 nan 0.000 0.433 45 E N 0.559 120.754 120.200 -0.009 0.000 2.058 45 E HA -0.203 4.147 4.350 0.000 0.000 0.194 45 E C 2.009 178.657 176.600 0.080 0.000 0.997 45 E CA 1.523 57.946 56.400 0.038 0.000 0.801 45 E CB -0.244 29.449 29.700 -0.012 0.000 0.746 45 E HN 0.352 nan 8.360 nan 0.000 0.450 46 A N 0.786 123.624 122.820 0.029 0.000 1.933 46 A HA -0.142 4.178 4.320 0.000 0.000 0.218 46 A C 2.453 180.054 177.584 0.029 0.000 1.175 46 A CA 2.009 54.060 52.037 0.023 0.000 0.628 46 A CB -0.793 18.209 19.000 0.003 0.000 0.814 46 A HN 0.231 nan 8.150 nan 0.000 0.444 47 T N -1.587 112.989 114.554 0.037 0.000 2.777 47 T HA -0.150 4.200 4.350 0.000 0.000 0.266 47 T C 1.797 176.532 174.700 0.058 0.000 1.040 47 T CA 1.611 63.730 62.100 0.032 0.000 1.141 47 T CB -0.415 68.470 68.868 0.028 0.000 0.868 47 T HN 0.593 nan 8.240 nan 0.000 0.444 48 Y N 2.059 122.344 120.300 -0.025 0.000 2.181 48 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 48 Y C 2.563 178.456 175.900 -0.011 0.000 1.146 48 Y CA 1.253 59.341 58.100 -0.020 0.000 1.164 48 Y CB -0.358 38.088 38.460 -0.023 0.000 0.982 48 Y HN 0.042 nan 8.280 nan 0.000 0.515 49 Q N 0.573 120.335 119.800 -0.063 0.000 2.124 49 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 49 Q C 2.227 178.142 176.000 -0.142 0.000 0.977 49 Q CA 1.863 57.577 55.803 -0.148 0.000 0.850 49 Q CB -0.438 28.285 28.738 -0.025 0.000 0.901 49 Q HN 0.679 nan 8.270 nan 0.000 0.429 50 E N 0.318 120.471 120.200 -0.077 0.000 2.072 50 E HA -0.116 4.234 4.350 0.000 0.000 0.191 50 E C 2.151 178.716 176.600 -0.058 0.000 0.985 50 E CA 0.480 56.851 56.400 -0.048 0.000 0.801 50 E CB 0.052 29.738 29.700 -0.024 0.000 0.750 50 E HN 0.281 nan 8.360 nan 0.000 0.452 51 L N 0.816 121.980 121.223 -0.098 0.000 2.093 51 L HA -0.185 4.155 4.340 0.000 0.000 0.208 51 L C 2.668 179.465 176.870 -0.121 0.000 1.085 51 L CA 0.589 55.372 54.840 -0.095 0.000 0.755 51 L CB -0.358 41.653 42.059 -0.079 0.000 0.904 51 L HN 0.265 nan 8.230 nan 0.000 0.435 52 L N 0.635 121.693 121.223 -0.276 0.000 2.012 52 L HA -0.269 4.071 4.340 0.000 0.000 0.210 52 L C 2.830 179.623 176.870 -0.128 0.000 1.073 52 L CA 2.052 56.721 54.840 -0.284 0.000 0.748 52 L CB -0.335 41.445 42.059 -0.466 0.000 0.891 52 L HN 0.429 nan 8.230 nan 0.000 0.431 53 K N -1.550 118.797 120.400 -0.089 0.000 2.186 53 K HA -0.233 4.087 4.320 0.000 0.000 0.202 53 K C 1.934 178.525 176.600 -0.014 0.000 1.052 53 K CA 1.255 57.513 56.287 -0.049 0.000 0.965 53 K CB -0.460 32.014 32.500 -0.044 0.000 0.746 53 K HN 0.290 nan 8.250 nan 0.000 0.457 54 H N 0.713 119.742 119.070 -0.068 0.000 2.422 54 H HA -0.052 4.504 4.556 0.000 0.000 0.298 54 H C 2.234 177.534 175.328 -0.046 0.000 1.098 54 H CA 1.805 57.823 56.048 -0.050 0.000 1.315 54 H CB 0.311 30.046 29.762 -0.046 0.000 1.382 54 H HN 0.291 nan 8.280 nan 0.000 0.523 55 Q N -0.560 119.282 119.800 0.069 0.000 1.916 55 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 55 Q C 1.324 177.308 176.000 -0.025 0.000 0.983 55 Q CA 1.605 57.422 55.803 0.023 0.000 0.846 55 Q CB -0.530 28.211 28.738 0.005 0.000 0.909 55 Q HN 0.538 nan 8.270 nan 0.000 0.427 56 W N 0.000 121.279 121.300 -0.035 0.000 0.000 56 W HA 0.000 4.660 4.660 0.000 0.000 0.000 56 W CA 0.000 57.321 57.345 -0.040 0.000 0.000 56 W CB 0.000 29.440 29.460 -0.034 0.000 0.000 56 W HN 0.000 nan 8.180 nan 0.000 0.000