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 1oqd_1_Q DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNASVT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.085 174.090 -0.009 0.000 1.270 1 c CA 0.000 56.309 56.329 -0.034 0.000 1.963 1 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 2 S N -0.716 114.987 115.700 0.005 0.000 4.209 2 S HA 0.442 4.912 4.470 -0.000 0.000 0.225 2 S C -1.208 173.404 174.600 0.019 0.000 1.128 2 S CA 0.326 58.537 58.200 0.018 0.000 1.240 2 S CB -0.433 62.776 63.200 0.015 0.000 1.892 2 S HN 2.058 nan 8.310 nan 0.000 0.639 3 Q N 1.778 121.593 119.800 0.024 0.000 2.443 3 Q HA -0.249 4.091 4.340 -0.000 0.000 0.337 3 Q C -1.028 174.981 176.000 0.015 0.000 1.401 3 Q CA 1.173 56.993 55.803 0.029 0.000 0.943 3 Q CB -2.810 25.940 28.738 0.021 0.000 1.177 3 Q HN 0.723 nan 8.270 nan 0.000 0.394 4 N N -0.692 118.025 118.700 0.028 0.000 2.708 4 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 4 N C -0.403 175.025 175.510 -0.137 0.000 1.097 4 N CA 1.916 54.949 53.050 -0.027 0.000 0.710 4 N CB -0.494 38.001 38.487 0.013 0.000 1.032 4 N HN 0.860 nan 8.380 nan 0.000 0.551 5 E N -1.081 119.103 120.200 -0.025 0.000 2.808 5 E HA 0.684 5.034 4.350 -0.000 0.000 0.213 5 E C -0.425 176.279 176.600 0.173 0.000 0.784 5 E CA -0.835 55.577 56.400 0.019 0.000 1.154 5 E CB 1.004 30.694 29.700 -0.017 0.000 1.693 5 E HN 0.293 nan 8.360 nan 0.000 0.422 6 Y N -1.512 118.792 120.300 0.007 0.000 2.620 6 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 6 Y C -1.951 174.021 175.900 0.120 0.000 1.173 6 Y CA -1.333 56.798 58.100 0.051 0.000 1.076 6 Y CB 0.561 39.028 38.460 0.012 0.000 1.336 6 Y HN 0.377 nan 8.280 nan 0.000 0.459 7 F N 4.556 124.501 119.950 -0.009 0.000 2.390 7 F HA 0.337 4.864 4.527 -0.000 0.000 0.361 7 F C 0.027 175.806 175.800 -0.036 0.000 1.124 7 F CA -0.779 57.163 58.000 -0.097 0.000 1.149 7 F CB 0.373 39.365 39.000 -0.014 0.000 1.160 7 F HN 0.682 nan 8.300 nan 0.000 0.501 8 D N 3.911 123.900 120.400 -0.686 0.000 2.338 8 D HA 0.039 4.679 4.640 -0.000 0.000 0.255 8 D C 0.661 176.621 176.300 -0.567 0.000 1.237 8 D CA 0.291 54.038 54.000 -0.422 0.000 0.883 8 D CB 1.418 41.978 40.800 -0.400 0.000 1.087 8 D HN 0.584 nan 8.370 nan 0.000 0.485 9 S N 3.057 118.598 115.700 -0.265 0.000 2.481 9 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 9 S C 1.604 176.206 174.600 0.003 0.000 0.996 9 S CA -0.041 58.094 58.200 -0.107 0.000 0.942 9 S CB 0.128 63.346 63.200 0.031 0.000 0.768 9 S HN 0.521 nan 8.310 nan 0.000 0.520 10 L N 1.118 122.281 121.223 -0.100 0.000 2.131 10 L HA 0.215 4.555 4.340 -0.000 0.000 0.206 10 L C 1.487 178.182 176.870 -0.292 0.000 1.087 10 L CA 1.680 56.433 54.840 -0.144 0.000 0.767 10 L CB -0.253 41.754 42.059 -0.087 0.000 0.917 10 L HN 0.265 nan 8.230 nan 0.000 0.441 11 L N -2.084 118.974 121.223 -0.274 0.000 2.616 11 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 11 L C 0.176 176.902 176.870 -0.241 0.000 1.110 11 L CA -0.061 54.613 54.840 -0.277 0.000 0.884 11 L CB -0.410 41.532 42.059 -0.195 0.000 1.115 11 L HN 0.325 nan 8.230 nan 0.000 0.481 12 H N -0.413 118.449 119.070 -0.346 0.000 2.770 12 H HA -0.116 4.440 4.556 0.000 0.000 0.309 12 H C 0.220 175.441 175.328 -0.179 0.000 1.206 12 H CA -0.083 55.767 56.048 -0.331 0.000 1.147 12 H CB -0.998 28.756 29.762 -0.014 0.000 1.422 12 H HN 0.575 nan 8.280 nan 0.000 0.420 13 A N -0.451 122.181 122.820 -0.314 0.000 2.567 13 A HA 0.644 4.964 4.320 -0.000 0.000 0.289 13 A C -0.691 176.856 177.584 -0.062 0.000 1.177 13 A CA -0.241 51.797 52.037 0.002 0.000 0.694 13 A CB 1.420 20.394 19.000 -0.044 0.000 1.292 13 A HN 0.277 nan 8.150 nan 0.000 0.425 14 c N 1.412 120.028 118.600 0.028 0.000 2.295 14 c HA 0.702 5.272 4.570 -0.000 0.000 0.331 14 c C -0.337 173.634 174.090 -0.199 0.000 1.280 14 c CA -0.479 55.818 56.329 -0.054 0.000 1.746 14 c CB -0.696 41.835 42.510 0.036 0.000 2.328 14 c HN 0.484 nan 8.230 nan 0.000 0.521 15 I N 4.321 124.639 120.570 -0.420 0.000 2.509 15 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 15 I C -2.402 173.619 176.117 -0.159 0.000 1.020 15 I CA -2.961 58.131 61.300 -0.348 0.000 1.088 15 I CB 1.548 39.246 38.000 -0.503 0.000 1.267 15 I HN 0.245 nan 8.210 nan 0.000 0.430 16 P HA 0.089 nan 4.420 nan 0.000 0.261 16 P C 0.896 178.201 177.300 0.008 0.000 1.203 16 P CA 0.097 63.165 63.100 -0.054 0.000 0.767 16 P CB 0.366 32.032 31.700 -0.057 0.000 0.785 17 c N 2.758 121.319 118.600 -0.065 0.000 2.391 17 c HA -0.261 4.309 4.570 -0.000 0.000 0.276 17 c C 2.510 176.553 174.090 -0.079 0.000 1.191 17 c CA 1.231 57.521 56.329 -0.064 0.000 1.808 17 c CB -1.251 41.116 42.510 -0.238 0.000 2.095 17 c HN 0.688 nan 8.230 nan 0.000 0.478 18 Q N 0.051 119.761 119.800 -0.150 0.000 2.028 18 Q HA -0.285 4.055 4.340 -0.000 0.000 0.213 18 Q C 2.166 178.191 176.000 0.041 0.000 1.017 18 Q CA 1.952 57.767 55.803 0.021 0.000 0.875 18 Q CB -0.537 28.235 28.738 0.057 0.000 0.962 18 Q HN 0.665 nan 8.270 nan 0.000 0.413 19 L N 0.160 121.410 121.223 0.046 0.000 2.085 19 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 19 L C 2.652 179.542 176.870 0.032 0.000 1.080 19 L CA 1.391 56.264 54.840 0.054 0.000 0.776 19 L CB -0.635 41.475 42.059 0.085 0.000 0.891 19 L HN 0.272 nan 8.230 nan 0.000 0.437 20 R N -0.667 119.835 120.500 0.004 0.000 2.073 20 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 20 R C 2.250 178.526 176.300 -0.040 0.000 1.120 20 R CA 1.393 57.451 56.100 -0.070 0.000 0.967 20 R CB -1.422 28.735 30.300 -0.240 0.000 0.862 20 R HN 0.412 nan 8.270 nan 0.000 0.436 21 c N 1.166 119.759 118.600 -0.011 0.000 2.396 21 c HA -0.165 4.405 4.570 -0.000 0.000 0.288 21 c C 2.693 176.793 174.090 0.017 0.000 1.253 21 c CA 0.835 57.177 56.329 0.023 0.000 1.834 21 c CB -1.121 41.441 42.510 0.086 0.000 2.035 21 c HN 0.458 nan 8.230 nan 0.000 0.514 22 S N 0.543 116.251 115.700 0.012 0.000 2.557 22 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 22 S C 0.884 175.484 174.600 0.000 0.000 1.092 22 S CA 1.782 59.987 58.200 0.009 0.000 1.310 22 S CB -0.216 62.988 63.200 0.007 0.000 1.147 22 S HN 0.857 nan 8.310 nan 0.000 0.402 23 S N 0.299 115.994 115.700 -0.009 0.000 2.588 23 S HA 0.697 5.167 4.470 -0.000 0.000 0.275 23 S C -1.061 173.527 174.600 -0.020 0.000 1.130 23 S CA -1.050 57.143 58.200 -0.011 0.000 0.855 23 S CB 1.659 64.855 63.200 -0.007 0.000 1.116 23 S HN 0.580 nan 8.310 nan 0.000 0.472 24 N N -0.615 118.073 118.700 -0.019 0.000 5.666 24 N HA -0.138 4.602 4.740 -0.000 0.000 0.384 24 N C -0.825 174.667 175.510 -0.031 0.000 1.377 24 N CA 0.678 53.714 53.050 -0.022 0.000 2.414 24 N CB -1.377 37.096 38.487 -0.023 0.000 0.602 24 N HN 1.067 nan 8.380 nan 0.000 0.643 25 T N 1.886 116.422 114.554 -0.029 0.000 2.190 25 T HA -0.043 4.307 4.350 -0.000 0.000 0.175 25 T C -2.213 172.458 174.700 -0.049 0.000 1.091 25 T CA 0.033 62.113 62.100 -0.033 0.000 1.860 25 T CB -0.468 68.381 68.868 -0.032 0.000 0.973 25 T HN 0.241 nan 8.240 nan 0.000 0.415 26 P HA 0.167 nan 4.420 nan 0.000 0.257 26 P C -2.140 175.120 177.300 -0.066 0.000 1.269 26 P CA -1.069 62.004 63.100 -0.046 0.000 1.122 26 P CB -0.317 31.370 31.700 -0.022 0.000 1.285 27 P HA -0.097 nan 4.420 nan 0.000 0.263 27 P C 0.098 177.342 177.300 -0.094 0.000 1.175 27 P CA -0.021 62.986 63.100 -0.154 0.000 0.761 27 P CB 0.316 31.811 31.700 -0.342 0.000 0.794 28 L N 4.182 125.375 121.223 -0.050 0.000 2.506 28 L HA -0.014 4.326 4.340 -0.000 0.000 0.281 28 L C 0.827 177.703 176.870 0.010 0.000 1.228 28 L CA 1.502 56.337 54.840 -0.009 0.000 0.850 28 L CB -0.871 41.194 42.059 0.009 0.000 1.110 28 L HN 0.700 nan 8.230 nan 0.000 0.496 29 T N 1.377 115.948 114.554 0.028 0.000 4.712 29 T HA -0.219 4.131 4.350 -0.000 0.000 0.304 29 T C 0.832 175.561 174.700 0.048 0.000 1.250 29 T CA 0.990 63.119 62.100 0.048 0.000 2.371 29 T CB -1.794 67.114 68.868 0.067 0.000 1.829 29 T HN 0.781 nan 8.240 nan 0.000 0.953 30 c N -0.918 117.699 118.600 0.029 0.000 3.984 30 c HA 0.143 4.713 4.570 -0.000 0.000 0.569 30 c C 2.432 176.564 174.090 0.070 0.000 1.383 30 c CA 0.280 56.625 56.329 0.026 0.000 2.516 30 c CB -0.158 42.315 42.510 -0.063 0.000 3.723 30 c HN 0.668 nan 8.230 nan 0.000 0.541 31 Q N 1.437 121.260 119.800 0.039 0.000 1.928 31 Q HA -0.346 3.994 4.340 -0.000 0.000 0.223 31 Q C 2.045 178.088 176.000 0.072 0.000 1.042 31 Q CA 2.127 57.955 55.803 0.041 0.000 0.892 31 Q CB -0.322 28.431 28.738 0.025 0.000 1.001 31 Q HN 0.468 nan 8.270 nan 0.000 0.419 32 R N -0.098 120.444 120.500 0.071 0.000 2.189 32 R HA -0.246 4.094 4.340 -0.000 0.000 0.252 32 R C 1.983 178.334 176.300 0.085 0.000 1.134 32 R CA 2.137 58.277 56.100 0.066 0.000 0.954 32 R CB -1.355 28.987 30.300 0.069 0.000 0.890 32 R HN 0.439 nan 8.270 nan 0.000 0.443 33 Y N 0.246 120.551 120.300 0.009 0.000 2.114 33 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 33 Y C 2.396 178.300 175.900 0.007 0.000 1.165 33 Y CA 1.829 59.936 58.100 0.012 0.000 1.148 33 Y CB -0.294 38.178 38.460 0.021 0.000 0.972 33 Y HN 0.134 nan 8.280 nan 0.000 0.504 34 c N 0.438 119.155 118.600 0.196 0.000 2.410 34 c HA -0.178 4.392 4.570 -0.000 0.000 0.281 34 c C 2.318 176.428 174.090 0.033 0.000 1.318 34 c CA 1.050 57.445 56.329 0.109 0.000 1.776 34 c CB -1.307 41.247 42.510 0.073 0.000 1.942 34 c HN 0.589 nan 8.230 nan 0.000 0.508 35 N N 1.082 119.790 118.700 0.013 0.000 2.457 35 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 35 N C 1.651 177.129 175.510 -0.053 0.000 1.050 35 N CA 1.055 54.096 53.050 -0.015 0.000 0.906 35 N CB -0.129 38.353 38.487 -0.009 0.000 0.968 35 N HN 0.566 nan 8.380 nan 0.000 0.445 36 A N -0.025 122.729 122.820 -0.110 0.000 2.235 36 A HA 0.100 4.420 4.320 -0.000 0.000 0.208 36 A C 1.687 179.193 177.584 -0.131 0.000 1.172 36 A CA 0.514 52.445 52.037 -0.178 0.000 0.786 36 A CB 0.098 18.863 19.000 -0.391 0.000 0.804 36 A HN 0.061 nan 8.150 nan 0.000 0.479 37 S N -0.475 115.181 115.700 -0.072 0.000 2.568 37 S HA 0.283 4.753 4.470 -0.000 0.000 0.232 37 S C 0.192 174.780 174.600 -0.020 0.000 0.975 37 S CA 0.474 58.654 58.200 -0.032 0.000 0.949 37 S CB 0.277 63.482 63.200 0.008 0.000 0.829 37 S HN 0.794 nan 8.310 nan 0.000 0.479 38 V N -1.050 118.848 119.914 -0.027 0.000 3.727 38 V HA 0.414 4.534 4.120 -0.000 0.000 0.519 38 V C -0.371 175.709 176.094 -0.023 0.000 1.676 38 V CA -0.629 61.660 62.300 -0.018 0.000 2.301 38 V CB -0.289 31.528 31.823 -0.010 0.000 1.103 38 V HN 0.086 nan 8.190 nan 0.000 0.623 39 T N 0.000 114.536 114.554 -0.030 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 39 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658