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 1zda_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVAQSFNMQQ QRRFYEALHD PNLNEEQRNA KIKSIRDD 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 A HA 0.000 4.284 4.320 -0.059 0.000 0.244 1 A C 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 V N -1.766 118.137 119.914 -0.019 0.000 6.078 2 V HA -0.504 3.596 4.120 -0.033 0.000 0.301 2 V C -0.768 175.342 176.094 0.027 0.000 0.571 2 V CA 1.031 63.324 62.300 -0.012 0.000 0.625 2 V CB -2.092 29.718 31.823 -0.021 0.000 0.271 2 V HN 0.159 8.583 8.190 -0.036 -0.256 0.788 3 A N 1.401 124.265 122.820 0.074 0.000 2.304 3 A HA 0.261 4.623 4.320 0.071 0.000 0.301 3 A C -0.003 177.670 177.584 0.148 0.000 1.132 3 A CA -0.623 51.478 52.037 0.105 0.000 0.819 3 A CB 1.574 20.652 19.000 0.129 0.000 1.094 3 A HN -0.209 8.333 8.150 0.092 -0.337 0.492 4 Q N -0.981 118.888 119.800 0.115 0.000 2.466 4 Q HA -0.131 4.293 4.340 0.139 0.000 0.210 4 Q C -0.416 175.671 176.000 0.144 0.000 0.961 4 Q CA 1.594 57.470 55.803 0.122 0.000 0.953 4 Q CB -0.060 28.722 28.738 0.074 0.000 1.011 4 Q HN 0.246 8.567 8.270 0.084 0.000 0.516 5 S N 0.046 115.843 115.700 0.161 0.000 2.680 5 S HA 0.148 4.658 4.470 0.067 0.000 0.140 5 S C -1.526 173.132 174.600 0.098 0.000 1.357 5 S CA -0.594 57.661 58.200 0.092 0.000 1.201 5 S CB -0.194 63.026 63.200 0.033 0.000 1.547 5 S HN -0.698 7.623 8.310 0.178 0.095 0.411 6 F N 2.778 122.778 119.950 0.083 0.000 2.726 6 F HA 0.244 4.854 4.527 0.139 0.000 0.296 6 F C -1.715 174.201 175.800 0.194 0.000 1.250 6 F CA -1.720 56.368 58.000 0.147 0.000 1.434 6 F CB -1.621 37.477 39.000 0.164 0.000 1.043 6 F HN 0.396 8.996 8.300 0.500 0.000 0.508 7 N N -1.079 117.529 118.700 -0.155 0.000 2.631 7 N HA 0.109 4.878 4.740 -0.086 -0.080 0.255 7 N C 0.008 175.499 175.510 -0.032 0.000 1.037 7 N CA 0.638 53.597 53.050 -0.151 0.000 0.919 7 N CB 1.924 40.222 38.487 -0.315 0.000 1.708 7 N HN -0.209 7.969 8.380 -0.115 0.133 0.530 8 M N 0.307 119.883 119.600 -0.039 0.000 2.123 8 M HA -0.193 4.280 4.480 -0.012 0.000 0.263 8 M C 1.279 177.596 176.300 0.029 0.000 1.069 8 M CA 3.873 59.169 55.300 -0.008 0.000 1.133 8 M CB 0.669 33.259 32.600 -0.018 0.000 1.356 8 M HN -0.395 7.850 8.290 -0.074 0.000 0.415 9 Q N -2.711 117.119 119.800 0.050 0.000 2.008 9 Q HA -0.092 4.275 4.340 0.045 0.000 0.196 9 Q C 0.522 176.580 176.000 0.097 0.000 0.973 9 Q CA 1.438 57.280 55.803 0.066 0.000 0.826 9 Q CB 0.902 29.683 28.738 0.072 0.000 0.894 9 Q HN -0.364 7.933 8.270 0.046 0.000 0.439 10 Q N 0.161 120.060 119.800 0.166 0.000 2.361 10 Q HA -0.032 4.376 4.340 0.113 0.000 0.250 10 Q C -0.871 175.360 176.000 0.385 0.000 1.023 10 Q CA 0.156 56.093 55.803 0.224 0.000 0.915 10 Q CB -0.189 28.712 28.738 0.271 0.000 1.238 10 Q HN -0.410 7.971 8.270 0.185 0.000 0.451 11 Q N 2.088 122.069 119.800 0.301 0.000 2.439 11 Q HA 0.142 4.808 4.340 0.543 0.000 0.193 11 Q C 1.169 177.335 176.000 0.277 0.000 0.724 11 Q CA 1.326 57.331 55.803 0.337 0.000 0.919 11 Q CB 0.466 29.298 28.738 0.157 0.000 1.289 11 Q HN 0.007 8.381 8.270 0.172 0.000 0.440 12 R N 1.457 122.042 120.500 0.142 0.000 2.105 12 R HA -0.322 4.086 4.340 0.113 0.000 0.239 12 R C 1.844 178.236 176.300 0.153 0.000 1.135 12 R CA 2.510 58.679 56.100 0.116 0.000 0.967 12 R CB -0.425 29.896 30.300 0.035 0.000 0.861 12 R HN 0.511 8.841 8.270 0.100 0.000 0.442 13 R N -1.024 119.505 120.500 0.048 0.000 2.073 13 R HA -0.302 4.023 4.340 -0.025 0.000 0.234 13 R C 2.537 178.817 176.300 -0.033 0.000 1.134 13 R CA 4.017 60.075 56.100 -0.071 0.000 0.952 13 R CB -0.883 29.256 30.300 -0.267 0.000 0.850 13 R HN 0.311 8.584 8.270 0.030 0.014 0.433 14 F N -1.885 118.131 119.950 0.110 0.000 2.102 14 F HA -0.333 4.244 4.527 0.084 0.000 0.298 14 F C 1.962 177.837 175.800 0.125 0.000 1.105 14 F CA 4.053 62.118 58.000 0.108 0.000 1.239 14 F CB -0.806 38.261 39.000 0.111 0.000 0.991 14 F HN -0.239 8.100 8.300 0.064 0.000 0.474 15 Y N 0.632 121.070 120.300 0.231 0.000 2.114 15 Y HA -0.578 4.084 4.550 0.188 0.000 0.282 15 Y C 1.583 177.544 175.900 0.102 0.000 1.165 15 Y CA 3.635 61.805 58.100 0.116 0.000 1.148 15 Y CB 0.103 38.549 38.460 -0.024 0.000 0.972 15 Y HN 0.190 8.751 8.280 0.469 0.000 0.504 16 E N -0.497 119.769 120.200 0.111 0.000 2.051 16 E HA -0.360 3.952 4.350 -0.064 0.000 0.192 16 E C 1.554 178.150 176.600 -0.007 0.000 0.991 16 E CA 2.336 58.751 56.400 0.026 0.000 0.799 16 E CB -0.201 29.556 29.700 0.095 0.000 0.748 16 E HN -0.143 8.372 8.360 0.258 0.000 0.449 17 A N -2.086 120.753 122.820 0.031 0.000 1.933 17 A HA -0.192 4.137 4.320 0.014 0.000 0.218 17 A C 1.682 179.285 177.584 0.032 0.000 1.175 17 A CA 2.415 54.471 52.037 0.032 0.000 0.628 17 A CB 0.046 19.073 19.000 0.046 0.000 0.814 17 A HN -0.188 7.996 8.150 0.056 0.000 0.444 18 L N -1.449 119.808 121.223 0.057 0.000 2.027 18 L HA -0.239 4.112 4.340 0.018 0.000 0.206 18 L C 1.323 178.155 176.870 -0.063 0.000 1.074 18 L CA 2.226 57.083 54.840 0.029 0.000 0.745 18 L CB 0.404 42.523 42.059 0.099 0.000 0.898 18 L HN -0.269 8.017 8.230 0.092 0.000 0.433 19 H N -0.859 118.049 119.070 -0.271 0.000 2.966 19 H HA -0.003 4.432 4.556 -0.201 0.000 0.217 19 H C -1.202 174.028 175.328 -0.164 0.000 1.906 19 H CA 0.248 56.127 56.048 -0.282 0.000 1.351 19 H CB -1.514 27.911 29.762 -0.561 0.000 1.722 19 H HN -0.163 8.127 8.280 0.017 0.000 0.562 20 D N 0.754 121.132 120.400 -0.037 0.000 2.472 20 D HA 0.362 4.996 4.640 -0.010 0.000 0.248 20 D C -1.327 174.955 176.300 -0.029 0.000 1.271 20 D CA -2.950 51.038 54.000 -0.020 0.000 0.888 20 D CB 1.589 42.383 40.800 -0.009 0.000 1.337 20 D HN -0.384 7.872 8.370 -0.065 0.075 0.526 21 P HA -0.005 4.391 4.420 -0.041 0.000 0.221 21 P C 1.155 178.443 177.300 -0.020 0.000 1.150 21 P CA 1.124 64.204 63.100 -0.033 0.000 0.800 21 P CB 0.998 32.677 31.700 -0.034 0.000 0.787 22 N N -1.432 117.260 118.700 -0.013 0.000 2.061 22 N HA -0.308 4.428 4.740 -0.008 0.000 0.193 22 N C -0.012 175.493 175.510 -0.008 0.000 1.030 22 N CA 1.935 54.981 53.050 -0.008 0.000 0.856 22 N CB -0.041 38.444 38.487 -0.004 0.000 1.023 22 N HN -0.347 8.076 8.380 -0.012 -0.050 0.424 23 L N 1.476 122.694 121.223 -0.008 0.000 2.433 23 L HA 0.014 4.351 4.340 -0.005 0.000 0.275 23 L C -0.633 176.231 176.870 -0.009 0.000 1.128 23 L CA -0.134 54.702 54.840 -0.007 0.000 0.875 23 L CB -0.972 41.084 42.059 -0.004 0.000 1.171 23 L HN -0.753 7.661 8.230 -0.009 -0.189 0.463 24 N N 4.248 122.943 118.700 -0.008 0.000 2.371 24 N HA -0.178 4.554 4.740 -0.012 0.000 0.243 24 N C -0.191 175.315 175.510 -0.008 0.000 1.287 24 N CA -0.291 52.754 53.050 -0.009 0.000 0.911 24 N CB 0.823 39.306 38.487 -0.007 0.000 1.142 24 N HN 0.054 8.431 8.380 -0.006 0.000 0.451 25 E N 0.633 120.827 120.200 -0.009 0.000 1.999 25 E HA -0.202 4.144 4.350 -0.006 0.000 0.296 25 E C -1.485 175.114 176.600 -0.002 0.000 1.187 25 E CA 1.328 57.723 56.400 -0.007 0.000 1.229 25 E CB -1.328 28.365 29.700 -0.012 0.000 1.131 25 E HN 0.410 8.763 8.360 -0.012 0.000 0.478 26 E N 4.074 124.275 120.200 0.002 0.000 2.094 26 E HA -0.010 4.343 4.350 0.006 0.000 0.254 26 E C 0.887 177.491 176.600 0.007 0.000 1.086 26 E CA 1.260 57.663 56.400 0.004 0.000 1.741 26 E CB 0.655 30.356 29.700 0.002 0.000 3.572 26 E HN 0.275 8.652 8.360 0.002 -0.016 0.995 27 Q N 0.925 120.727 119.800 0.004 0.000 2.049 27 Q HA -0.222 4.121 4.340 0.006 0.000 0.198 27 Q C 2.168 178.173 176.000 0.009 0.000 0.971 27 Q CA 2.742 58.548 55.803 0.005 0.000 0.833 27 Q CB 0.084 28.823 28.738 0.001 0.000 0.896 27 Q HN -0.468 7.803 8.270 0.002 0.000 0.434 28 R N -0.463 120.042 120.500 0.007 0.000 2.096 28 R HA -0.461 3.887 4.340 0.013 0.000 0.240 28 R C 2.045 178.361 176.300 0.027 0.000 1.139 28 R CA 4.240 60.348 56.100 0.013 0.000 0.952 28 R CB -0.180 30.122 30.300 0.003 0.000 0.854 28 R HN 0.237 8.509 8.270 0.003 0.000 0.436 29 N N -1.398 117.317 118.700 0.024 0.000 2.120 29 N HA -0.242 4.525 4.740 0.045 0.000 0.188 29 N C 1.667 177.202 175.510 0.042 0.000 1.024 29 N CA 2.733 55.804 53.050 0.034 0.000 0.852 29 N CB -0.625 37.875 38.487 0.022 0.000 1.003 29 N HN -0.057 8.349 8.380 0.015 -0.017 0.424 30 A N -0.616 122.222 122.820 0.029 0.000 1.908 30 A HA -0.255 4.082 4.320 0.028 0.000 0.218 30 A C 1.466 179.069 177.584 0.032 0.000 1.181 30 A CA 2.724 54.777 52.037 0.026 0.000 0.627 30 A CB -0.437 18.572 19.000 0.014 0.000 0.818 30 A HN -0.216 7.761 8.150 0.021 0.185 0.445 31 K N -2.395 118.023 120.400 0.030 0.000 2.032 31 K HA -0.272 4.052 4.320 0.008 0.000 0.209 31 K C 2.324 178.961 176.600 0.061 0.000 1.048 31 K CA 2.854 59.156 56.287 0.025 0.000 0.927 31 K CB -0.005 32.504 32.500 0.015 0.000 0.712 31 K HN -0.576 7.611 8.250 0.026 0.078 0.441 32 I N -1.306 119.335 120.570 0.118 0.000 2.127 32 I HA -0.360 4.029 4.170 0.366 0.000 0.241 32 I C 2.260 178.525 176.117 0.246 0.000 1.075 32 I CA 2.710 64.159 61.300 0.247 0.000 1.334 32 I CB -0.703 37.424 38.000 0.212 0.000 1.040 32 I HN -0.373 7.893 8.210 0.093 0.000 0.405 33 K N -0.813 119.670 120.400 0.138 0.000 3.000 33 K HA -0.155 4.240 4.320 0.125 0.000 0.265 33 K C -0.931 175.708 176.600 0.065 0.000 1.260 33 K CA 0.932 57.279 56.287 0.101 0.000 1.209 33 K CB -1.504 31.033 32.500 0.062 0.000 1.484 33 K HN 0.012 8.324 8.250 0.104 0.000 0.283 34 S N -1.183 114.559 115.700 0.069 0.000 3.299 34 S HA 0.067 4.663 4.470 -0.001 -0.127 0.213 34 S C 0.003 174.595 174.600 -0.014 0.000 0.997 34 S CA 1.373 59.581 58.200 0.013 0.000 1.189 34 S CB 1.488 64.687 63.200 -0.001 0.000 1.106 34 S HN -0.027 8.270 8.310 0.129 0.090 0.403 35 I N 1.968 122.517 120.570 -0.036 0.000 2.194 35 I HA -0.374 3.683 4.170 -0.188 0.000 0.246 35 I C 0.965 177.061 176.117 -0.035 0.000 1.093 35 I CA 3.827 65.012 61.300 -0.192 0.000 1.355 35 I CB 0.381 38.035 38.000 -0.577 0.000 1.046 35 I HN -0.129 8.081 8.210 -0.001 0.000 0.413 36 R N -3.174 117.500 120.500 0.291 0.000 2.062 36 R HA -0.230 4.333 4.340 0.372 0.000 0.229 36 R C 0.644 176.848 176.300 -0.161 0.000 1.128 36 R CA 2.390 58.646 56.100 0.261 0.000 0.960 36 R CB 0.046 30.603 30.300 0.428 0.000 0.855 36 R HN -0.990 7.521 8.270 0.401 0.000 0.432 37 D N 0.618 120.980 120.400 -0.063 0.000 2.558 37 D HA 0.044 4.581 4.640 -0.171 0.000 0.221 37 D C -1.664 174.577 176.300 -0.098 0.000 1.143 37 D CA -0.251 53.688 54.000 -0.102 0.000 1.010 37 D CB -0.661 40.117 40.800 -0.037 0.000 1.068 37 D HN -0.089 8.327 8.370 0.033 -0.026 0.511 38 D N 0.000 120.314 120.400 -0.144 0.000 0.000 38 D HA 0.000 4.594 4.640 -0.077 0.000 0.000 38 D CA 0.000 53.938 54.000 -0.103 0.000 0.000 38 D CB 0.000 40.750 40.800 -0.083 0.000 0.000 38 D HN 0.000 8.197 8.370 -0.229 0.036 0.000