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 3a7q_1_B DATA FIRST_RESID 47 DATA SEQUENCE cEKDQFQcRN ERcIPSVWRc DEDDDcLDHS DEDDc 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 47 c HA 0.000 nan 4.570 nan 0.000 0.325 47 c C 0.000 174.072 174.090 -0.029 0.000 1.270 47 c CA 0.000 56.306 56.329 -0.038 0.000 1.963 47 c CB 0.000 42.476 42.510 -0.056 0.000 2.134 48 E N 1.514 121.697 120.200 -0.028 0.000 2.318 48 E HA 0.458 4.807 4.350 -0.000 0.000 0.265 48 E C 0.437 177.027 176.600 -0.017 0.000 1.069 48 E CA -0.275 56.111 56.400 -0.024 0.000 0.893 48 E CB 0.839 30.521 29.700 -0.029 0.000 1.076 48 E HN 0.458 nan 8.360 nan 0.000 0.414 49 K N 0.983 121.375 120.400 -0.014 0.000 1.985 49 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 49 K C 0.919 177.517 176.600 -0.003 0.000 1.047 49 K CA 1.590 57.874 56.287 -0.006 0.000 0.932 49 K CB -0.168 32.328 32.500 -0.007 0.000 0.716 49 K HN 0.574 nan 8.250 nan 0.000 0.439 50 D N 0.913 121.302 120.400 -0.017 0.000 2.368 50 D HA -0.104 4.535 4.640 -0.000 0.000 0.250 50 D C -0.184 176.097 176.300 -0.032 0.000 1.142 50 D CA 0.347 54.331 54.000 -0.028 0.000 0.925 50 D CB -0.280 40.492 40.800 -0.047 0.000 0.896 50 D HN 0.239 nan 8.370 nan 0.000 0.525 51 Q N -0.632 119.165 119.800 -0.005 0.000 2.359 51 Q HA 0.509 4.849 4.340 -0.000 0.000 0.275 51 Q C -1.275 174.789 176.000 0.105 0.000 1.082 51 Q CA -1.110 54.703 55.803 0.017 0.000 0.849 51 Q CB 2.209 30.937 28.738 -0.016 0.000 1.377 51 Q HN 0.243 nan 8.270 nan 0.000 0.452 52 F N 0.908 120.843 119.950 -0.025 0.000 2.507 52 F HA 0.289 4.816 4.527 0.000 0.000 0.325 52 F C -0.795 175.011 175.800 0.009 0.000 1.116 52 F CA -0.657 57.342 58.000 -0.001 0.000 0.930 52 F CB 1.606 40.615 39.000 0.016 0.000 1.146 52 F HN 0.398 nan 8.300 nan 0.000 0.447 53 Q N 6.370 125.724 119.800 -0.744 0.000 2.314 53 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 53 Q C -0.727 174.627 176.000 -1.077 0.000 0.975 53 Q CA -0.625 54.775 55.803 -0.672 0.000 0.933 53 Q CB 0.587 29.119 28.738 -0.344 0.000 1.195 53 Q HN 0.919 nan 8.270 nan 0.000 0.426 54 c N 3.051 121.252 118.600 -0.664 0.000 2.639 54 c HA 0.189 4.759 4.570 -0.000 0.000 0.360 54 c C 1.675 175.643 174.090 -0.204 0.000 1.351 54 c CA -0.527 55.592 56.329 -0.350 0.000 2.408 54 c CB 0.111 42.576 42.510 -0.075 0.000 2.517 54 c HN 0.938 nan 8.230 nan 0.000 0.696 55 R N 0.627 121.075 120.500 -0.087 0.000 2.280 55 R HA -0.066 4.274 4.340 -0.000 0.000 0.207 55 R C 1.192 177.461 176.300 -0.053 0.000 1.043 55 R CA 0.826 56.891 56.100 -0.057 0.000 1.006 55 R CB -0.476 29.812 30.300 -0.019 0.000 0.885 55 R HN 0.698 nan 8.270 nan 0.000 0.467 56 N N 1.178 119.847 118.700 -0.052 0.000 2.519 56 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 56 N C -0.021 175.462 175.510 -0.046 0.000 1.062 56 N CA 0.763 53.789 53.050 -0.041 0.000 0.910 56 N CB 0.097 38.568 38.487 -0.028 0.000 0.958 56 N HN 0.231 nan 8.380 nan 0.000 0.445 57 E N -1.610 118.550 120.200 -0.067 0.000 4.129 57 E HA -0.288 4.062 4.350 -0.000 0.000 0.360 57 E C 0.249 176.806 176.600 -0.072 0.000 0.598 57 E CA 0.440 56.798 56.400 -0.070 0.000 1.308 57 E CB -0.787 28.884 29.700 -0.047 0.000 1.777 57 E HN 0.387 nan 8.360 nan 0.000 0.397 58 R N 0.960 121.425 120.500 -0.058 0.000 2.640 58 R HA 0.157 4.497 4.340 -0.000 0.000 0.270 58 R C -0.791 175.473 176.300 -0.061 0.000 1.024 58 R CA 0.589 56.667 56.100 -0.035 0.000 1.085 58 R CB 0.426 30.725 30.300 -0.001 0.000 0.963 58 R HN 0.119 nan 8.270 nan 0.000 0.426 59 c N 6.732 125.313 118.600 -0.031 0.000 2.351 59 c HA 0.556 5.126 4.570 -0.000 0.000 0.326 59 c C 0.104 174.215 174.090 0.034 0.000 1.272 59 c CA -0.707 55.602 56.329 -0.034 0.000 1.650 59 c CB 0.096 42.578 42.510 -0.046 0.000 2.257 59 c HN 0.816 nan 8.230 nan 0.000 0.505 60 I N 0.828 121.450 120.570 0.088 0.000 2.846 60 I HA 0.628 4.798 4.170 -0.000 0.000 0.307 60 I C -2.908 173.210 176.117 0.002 0.000 1.053 60 I CA -2.856 58.519 61.300 0.125 0.000 1.050 60 I CB 1.520 39.730 38.000 0.350 0.000 1.239 60 I HN 0.257 nan 8.210 nan 0.000 0.439 61 P HA 0.016 nan 4.420 nan 0.000 0.263 61 P C 0.619 177.818 177.300 -0.169 0.000 1.195 61 P CA 0.258 63.136 63.100 -0.369 0.000 0.762 61 P CB 0.907 32.079 31.700 -0.880 0.000 0.799 62 S N 2.745 118.416 115.700 -0.049 0.000 2.462 62 S HA -0.111 4.359 4.470 -0.000 0.000 0.243 62 S C 1.441 176.023 174.600 -0.029 0.000 1.003 62 S CA 1.078 59.290 58.200 0.021 0.000 0.970 62 S CB -0.563 62.656 63.200 0.033 0.000 0.762 62 S HN 0.238 nan 8.310 nan 0.000 0.510 63 V N -0.183 119.683 119.914 -0.080 0.000 3.217 63 V HA 0.038 4.158 4.120 -0.000 0.000 0.264 63 V C 1.435 177.623 176.094 0.156 0.000 1.135 63 V CA 0.594 62.883 62.300 -0.019 0.000 1.142 63 V CB -0.614 31.169 31.823 -0.068 0.000 0.754 63 V HN 0.643 nan 8.190 nan 0.000 0.484 64 W N 0.442 121.735 121.300 -0.012 0.000 3.197 64 W HA 0.315 4.975 4.660 -0.000 0.000 0.274 64 W C 1.329 177.811 176.519 -0.062 0.000 1.297 64 W CA -1.051 56.286 57.345 -0.014 0.000 1.662 64 W CB -0.315 29.157 29.460 0.021 0.000 1.106 64 W HN 0.132 nan 8.180 nan 0.000 0.663 65 R N 0.633 121.169 120.500 0.060 0.000 2.449 65 R HA 0.161 4.501 4.340 -0.000 0.000 0.296 65 R C 0.400 176.651 176.300 -0.083 0.000 1.047 65 R CA 0.556 56.557 56.100 -0.164 0.000 1.018 65 R CB 0.063 30.098 30.300 -0.442 0.000 0.962 65 R HN 0.104 nan 8.270 nan 0.000 0.428 66 c N 4.536 123.089 118.600 -0.079 0.000 4.484 66 c HA -0.084 4.486 4.570 -0.000 0.000 0.308 66 c C 0.059 174.141 174.090 -0.014 0.000 1.291 66 c CA 0.943 57.244 56.329 -0.047 0.000 2.078 66 c CB -2.050 40.426 42.510 -0.057 0.000 1.257 66 c HN 1.033 nan 8.230 nan 0.000 0.736 67 D N -1.218 119.180 120.400 -0.004 0.000 2.582 67 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 67 D C 0.602 176.887 176.300 -0.025 0.000 1.334 67 D CA 0.356 54.355 54.000 -0.001 0.000 0.805 67 D CB -0.204 40.613 40.800 0.028 0.000 1.087 67 D HN 0.680 nan 8.370 nan 0.000 0.499 68 E N -0.400 119.784 120.200 -0.026 0.000 3.170 68 E HA -0.155 4.195 4.350 -0.000 0.000 0.284 68 E C -0.950 175.623 176.600 -0.044 0.000 0.967 68 E CA 0.949 57.329 56.400 -0.033 0.000 0.919 68 E CB -1.049 28.633 29.700 -0.031 0.000 1.469 68 E HN 0.362 nan 8.360 nan 0.000 0.444 69 D N 0.476 120.843 120.400 -0.055 0.000 2.481 69 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 69 D C -0.732 175.546 176.300 -0.036 0.000 1.057 69 D CA -0.544 53.411 54.000 -0.076 0.000 0.848 69 D CB 1.423 42.125 40.800 -0.164 0.000 1.388 69 D HN -0.051 nan 8.370 nan 0.000 0.475 70 D N 1.101 121.496 120.400 -0.010 0.000 2.422 70 D HA 0.095 4.735 4.640 -0.000 0.000 0.227 70 D C 0.089 176.402 176.300 0.023 0.000 1.190 70 D CA 0.031 54.060 54.000 0.048 0.000 0.905 70 D CB 0.512 41.365 40.800 0.088 0.000 1.034 70 D HN 0.141 nan 8.370 nan 0.000 0.507 71 D N 2.249 122.683 120.400 0.055 0.000 2.355 71 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 71 D C 1.537 177.920 176.300 0.137 0.000 1.010 71 D CA 0.187 54.230 54.000 0.071 0.000 0.875 71 D CB 0.308 41.195 40.800 0.144 0.000 0.966 71 D HN 0.437 nan 8.370 nan 0.000 0.512 72 c N 0.222 118.913 118.600 0.152 0.000 2.450 72 c HA 0.079 4.649 4.570 -0.000 0.000 0.279 72 c C 1.932 176.056 174.090 0.056 0.000 1.335 72 c CA 0.201 56.606 56.329 0.126 0.000 1.749 72 c CB -0.461 42.140 42.510 0.151 0.000 1.963 72 c HN 0.464 nan 8.230 nan 0.000 0.501 73 L N -0.291 120.954 121.223 0.037 0.000 4.586 73 L HA -0.174 4.166 4.340 -0.000 0.000 0.401 73 L C 0.302 177.136 176.870 -0.060 0.000 0.854 73 L CA 1.256 56.097 54.840 0.002 0.000 1.918 73 L CB -1.468 40.594 42.059 0.005 0.000 1.631 73 L HN 0.480 nan 8.230 nan 0.000 0.579 74 D N -0.835 119.501 120.400 -0.107 0.000 2.571 74 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 74 D C 0.817 176.787 176.300 -0.549 0.000 1.267 74 D CA 0.397 54.210 54.000 -0.312 0.000 0.823 74 D CB -0.451 40.233 40.800 -0.194 0.000 1.056 74 D HN 0.645 nan 8.370 nan 0.000 0.494 75 H N -0.782 118.323 119.070 0.058 0.000 2.684 75 H HA -0.263 4.293 4.556 -0.000 0.000 0.309 75 H C 0.698 176.076 175.328 0.083 0.000 1.102 75 H CA 0.816 56.900 56.048 0.059 0.000 1.147 75 H CB -2.795 26.985 29.762 0.031 0.000 1.391 75 H HN 0.214 nan 8.280 nan 0.000 0.398 76 S N -0.955 114.847 115.700 0.171 0.000 2.522 76 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 76 S C 1.485 176.287 174.600 0.336 0.000 0.986 76 S CA 0.319 58.661 58.200 0.236 0.000 0.929 76 S CB 0.122 63.434 63.200 0.187 0.000 0.769 76 S HN 0.726 nan 8.310 nan 0.000 0.529 77 D N 0.850 121.425 120.400 0.292 0.000 2.349 77 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 77 D C 1.066 177.327 176.300 -0.065 0.000 1.029 77 D CA 0.411 54.443 54.000 0.054 0.000 0.879 77 D CB -0.081 40.820 40.800 0.169 0.000 0.906 77 D HN 0.414 nan 8.370 nan 0.000 0.528 78 E N 0.161 120.387 120.200 0.044 0.000 2.541 78 E HA 0.014 4.364 4.350 -0.000 0.000 0.219 78 E C 0.998 177.609 176.600 0.019 0.000 0.922 78 E CA -0.059 56.351 56.400 0.016 0.000 1.095 78 E CB 0.388 30.108 29.700 0.035 0.000 1.112 78 E HN 0.163 nan 8.360 nan 0.000 0.516 79 D N 1.586 122.026 120.400 0.068 0.000 2.123 79 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 79 D C 0.502 176.819 176.300 0.028 0.000 0.992 79 D CA 1.368 55.407 54.000 0.065 0.000 0.833 79 D CB 0.062 40.932 40.800 0.116 0.000 0.954 79 D HN 0.048 nan 8.370 nan 0.000 0.455 80 D N 0.195 120.605 120.400 0.017 0.000 2.472 80 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 80 D C -0.882 175.405 176.300 -0.021 0.000 1.088 80 D CA -0.440 53.562 54.000 0.004 0.000 0.882 80 D CB 0.060 40.870 40.800 0.018 0.000 1.037 80 D HN -0.045 nan 8.370 nan 0.000 0.520 81 c N 0.000 118.588 118.600 -0.020 0.000 0.000 81 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 81 c CA 0.000 56.313 56.329 -0.027 0.000 0.000 81 c CB 0.000 42.490 42.510 -0.032 0.000 0.000 81 c HN 0.000 nan 8.230 nan 0.000 0.000