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_L 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 0.000 174.082 174.090 -0.014 0.000 1.270 1 c CA 0.000 56.306 56.329 -0.039 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 2 S N -0.713 114.987 115.700 -0.000 0.000 4.209 2 S HA 0.434 4.904 4.470 -0.000 0.000 0.225 2 S C -1.191 173.415 174.600 0.010 0.000 1.128 2 S CA 0.322 58.529 58.200 0.012 0.000 1.240 2 S CB -0.463 62.743 63.200 0.010 0.000 1.892 2 S HN 2.068 nan 8.310 nan 0.000 0.639 3 Q N 1.799 121.607 119.800 0.014 0.000 2.443 3 Q HA -0.250 4.090 4.340 -0.000 0.000 0.337 3 Q C -1.030 174.968 176.000 -0.003 0.000 1.401 3 Q CA 1.178 56.991 55.803 0.016 0.000 0.943 3 Q CB -2.801 25.944 28.738 0.011 0.000 1.177 3 Q HN 0.722 nan 8.270 nan 0.000 0.394 4 N N -0.697 118.005 118.700 0.003 0.000 2.708 4 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 4 N C -0.405 174.996 175.510 -0.181 0.000 1.097 4 N CA 1.914 54.920 53.050 -0.073 0.000 0.710 4 N CB -0.498 37.958 38.487 -0.053 0.000 1.032 4 N HN 0.861 nan 8.380 nan 0.000 0.551 5 E N -1.093 119.079 120.200 -0.048 0.000 2.808 5 E HA 0.685 5.035 4.350 -0.000 0.000 0.213 5 E C -0.431 176.267 176.600 0.163 0.000 0.784 5 E CA -0.832 55.572 56.400 0.006 0.000 1.154 5 E CB 1.010 30.697 29.700 -0.020 0.000 1.693 5 E HN 0.292 nan 8.360 nan 0.000 0.422 6 Y N -1.511 118.788 120.300 -0.001 0.000 2.620 6 Y HA 0.441 4.990 4.550 -0.000 0.000 0.331 6 Y C -1.954 174.018 175.900 0.119 0.000 1.173 6 Y CA -1.328 56.800 58.100 0.045 0.000 1.076 6 Y CB 0.560 39.024 38.460 0.007 0.000 1.336 6 Y HN 0.376 nan 8.280 nan 0.000 0.459 7 F N 4.595 124.541 119.950 -0.007 0.000 2.375 7 F HA 0.332 4.859 4.527 -0.000 0.000 0.362 7 F C 0.045 175.823 175.800 -0.036 0.000 1.129 7 F CA -0.792 57.150 58.000 -0.097 0.000 1.154 7 F CB 0.336 39.327 39.000 -0.015 0.000 1.205 7 F HN 0.681 nan 8.300 nan 0.000 0.513 8 D N 3.881 123.865 120.400 -0.694 0.000 2.338 8 D HA 0.033 4.672 4.640 -0.000 0.000 0.255 8 D C 0.655 176.606 176.300 -0.582 0.000 1.237 8 D CA 0.295 54.035 54.000 -0.433 0.000 0.883 8 D CB 1.409 41.964 40.800 -0.408 0.000 1.087 8 D HN 0.579 nan 8.370 nan 0.000 0.485 9 S N 3.072 118.607 115.700 -0.276 0.000 2.481 9 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 9 S C 1.594 176.196 174.600 0.003 0.000 0.996 9 S CA -0.061 58.069 58.200 -0.117 0.000 0.942 9 S CB 0.133 63.347 63.200 0.023 0.000 0.768 9 S HN 0.521 nan 8.310 nan 0.000 0.520 10 L N 1.066 122.229 121.223 -0.100 0.000 2.131 10 L HA 0.228 4.568 4.340 -0.000 0.000 0.206 10 L C 1.460 178.159 176.870 -0.285 0.000 1.087 10 L CA 1.660 56.416 54.840 -0.140 0.000 0.767 10 L CB -0.230 41.778 42.059 -0.085 0.000 0.917 10 L HN 0.263 nan 8.230 nan 0.000 0.441 11 L N -2.079 118.981 121.223 -0.271 0.000 2.616 11 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 11 L C 0.161 176.888 176.870 -0.238 0.000 1.110 11 L CA -0.081 54.593 54.840 -0.276 0.000 0.884 11 L CB -0.407 41.536 42.059 -0.194 0.000 1.115 11 L HN 0.316 nan 8.230 nan 0.000 0.481 12 H N -0.386 118.477 119.070 -0.345 0.000 2.756 12 H HA -0.116 4.440 4.556 -0.000 0.000 0.315 12 H C 0.224 175.455 175.328 -0.161 0.000 1.210 12 H CA -0.081 55.773 56.048 -0.322 0.000 1.150 12 H CB -0.993 28.763 29.762 -0.010 0.000 1.463 12 H HN 0.577 nan 8.280 nan 0.000 0.427 13 A N -0.446 122.194 122.820 -0.299 0.000 2.567 13 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 13 A C -0.695 176.863 177.584 -0.043 0.000 1.177 13 A CA -0.241 51.807 52.037 0.019 0.000 0.694 13 A CB 1.411 20.389 19.000 -0.037 0.000 1.292 13 A HN 0.278 nan 8.150 nan 0.000 0.425 14 c N 1.416 120.037 118.600 0.036 0.000 2.295 14 c HA 0.701 5.271 4.570 -0.000 0.000 0.331 14 c C -0.332 173.641 174.090 -0.196 0.000 1.280 14 c CA -0.482 55.818 56.329 -0.049 0.000 1.746 14 c CB -0.710 41.821 42.510 0.035 0.000 2.328 14 c HN 0.483 nan 8.230 nan 0.000 0.521 15 I N 4.324 124.644 120.570 -0.418 0.000 2.509 15 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 15 I C -2.404 173.624 176.117 -0.148 0.000 1.020 15 I CA -2.963 58.131 61.300 -0.343 0.000 1.088 15 I CB 1.544 39.244 38.000 -0.500 0.000 1.267 15 I HN 0.243 nan 8.210 nan 0.000 0.430 16 P HA 0.093 nan 4.420 nan 0.000 0.261 16 P C 0.890 178.200 177.300 0.017 0.000 1.203 16 P CA 0.090 63.167 63.100 -0.038 0.000 0.767 16 P CB 0.375 32.056 31.700 -0.033 0.000 0.785 17 c N 2.751 121.299 118.600 -0.086 0.000 2.391 17 c HA -0.259 4.311 4.570 -0.000 0.000 0.276 17 c C 2.510 176.546 174.090 -0.089 0.000 1.191 17 c CA 1.220 57.479 56.329 -0.117 0.000 1.808 17 c CB -1.245 41.026 42.510 -0.397 0.000 2.095 17 c HN 0.688 nan 8.230 nan 0.000 0.478 18 Q N 0.053 119.781 119.800 -0.121 0.000 2.028 18 Q HA -0.284 4.056 4.340 -0.000 0.000 0.213 18 Q C 2.172 178.220 176.000 0.080 0.000 1.017 18 Q CA 1.941 57.805 55.803 0.102 0.000 0.875 18 Q CB -0.536 28.277 28.738 0.125 0.000 0.962 18 Q HN 0.664 nan 8.270 nan 0.000 0.413 19 L N 0.158 121.422 121.223 0.070 0.000 2.085 19 L HA -0.307 4.032 4.340 -0.000 0.000 0.218 19 L C 2.654 179.551 176.870 0.046 0.000 1.080 19 L CA 1.398 56.279 54.840 0.069 0.000 0.776 19 L CB -0.640 41.476 42.059 0.096 0.000 0.891 19 L HN 0.274 nan 8.230 nan 0.000 0.437 20 R N -0.678 119.832 120.500 0.017 0.000 2.062 20 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 20 R C 2.313 178.598 176.300 -0.024 0.000 1.128 20 R CA 1.465 57.531 56.100 -0.057 0.000 0.960 20 R CB -1.379 28.785 30.300 -0.227 0.000 0.855 20 R HN 0.421 nan 8.270 nan 0.000 0.432 21 c N 0.793 119.401 118.600 0.014 0.000 2.392 21 c HA -0.185 4.385 4.570 -0.000 0.000 0.276 21 c C 2.922 177.032 174.090 0.033 0.000 1.212 21 c CA 1.464 57.822 56.329 0.048 0.000 1.791 21 c CB -1.179 41.408 42.510 0.128 0.000 2.063 21 c HN 0.588 nan 8.230 nan 0.000 0.481 22 S N 0.582 116.302 115.700 0.034 0.000 2.422 22 S HA -0.287 4.182 4.470 -0.000 0.000 0.241 22 S C 1.424 176.033 174.600 0.014 0.000 1.076 22 S CA 2.960 61.176 58.200 0.026 0.000 1.066 22 S CB -0.123 63.092 63.200 0.024 0.000 0.890 22 S HN 1.119 nan 8.310 nan 0.000 0.465 23 S N -1.906 113.796 115.700 0.005 0.000 4.597 23 S HA 0.048 4.518 4.470 -0.000 0.000 0.049 23 S C -0.580 174.016 174.600 -0.008 0.000 0.858 23 S CA -0.303 57.897 58.200 -0.000 0.000 0.952 23 S CB -1.401 61.800 63.200 0.002 0.000 0.460 23 S HN 0.513 nan 8.310 nan 0.000 0.794 24 N N 3.433 122.123 118.700 -0.016 0.000 2.908 24 N HA 0.184 4.924 4.740 -0.000 0.000 0.316 24 N C -0.139 175.348 175.510 -0.038 0.000 1.619 24 N CA 0.538 53.572 53.050 -0.026 0.000 1.045 24 N CB 0.721 39.188 38.487 -0.032 0.000 1.357 24 N HN 0.686 nan 8.380 nan 0.000 0.501 25 T N -0.869 113.669 114.554 -0.028 0.000 2.538 25 T HA -0.164 4.186 4.350 -0.000 0.000 0.471 25 T C -2.237 172.432 174.700 -0.052 0.000 0.782 25 T CA -0.562 61.520 62.100 -0.030 0.000 3.645 25 T CB -1.648 67.206 68.868 -0.024 0.000 0.908 25 T HN 0.236 nan 8.240 nan 0.000 0.279 26 P HA 0.063 nan 4.420 nan 0.000 0.268 26 P C -1.358 175.874 177.300 -0.114 0.000 1.189 26 P CA -1.004 62.026 63.100 -0.117 0.000 0.771 26 P CB -0.094 31.555 31.700 -0.086 0.000 0.822 27 P HA -0.012 nan 4.420 nan 0.000 0.286 27 P C 0.009 177.270 177.300 -0.065 0.000 1.394 27 P CA 0.213 63.238 63.100 -0.125 0.000 0.763 27 P CB -0.019 31.568 31.700 -0.189 0.000 1.632 28 L N -4.430 116.770 121.223 -0.038 0.000 2.421 28 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 28 L C -0.050 176.827 176.870 0.012 0.000 1.036 28 L CA -0.709 54.130 54.840 -0.001 0.000 0.829 28 L CB 0.217 42.286 42.059 0.016 0.000 1.437 28 L HN 0.388 nan 8.230 nan 0.000 0.488 29 T N -1.691 112.883 114.554 0.034 0.000 4.107 29 T HA -0.215 4.135 4.350 -0.000 0.000 0.332 29 T C 0.633 175.364 174.700 0.052 0.000 0.795 29 T CA 1.101 63.231 62.100 0.051 0.000 1.900 29 T CB -1.952 66.954 68.868 0.064 0.000 1.940 29 T HN 0.798 nan 8.240 nan 0.000 0.832 30 c N -1.089 117.539 118.600 0.048 0.000 3.363 30 c HA 0.125 4.695 4.570 -0.000 0.000 0.539 30 c C 2.426 176.589 174.090 0.122 0.000 1.240 30 c CA 0.192 56.563 56.329 0.070 0.000 2.560 30 c CB -0.297 42.196 42.510 -0.028 0.000 3.458 30 c HN 0.613 nan 8.230 nan 0.000 0.472 31 Q N 1.372 121.207 119.800 0.059 0.000 2.248 31 Q HA -0.170 4.169 4.340 -0.000 0.000 0.208 31 Q C 2.078 178.115 176.000 0.062 0.000 0.984 31 Q CA 1.237 57.070 55.803 0.050 0.000 0.875 31 Q CB -0.111 28.640 28.738 0.021 0.000 0.910 31 Q HN 0.571 nan 8.270 nan 0.000 0.433 32 R N -0.115 120.431 120.500 0.077 0.000 2.073 32 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 32 R C 2.031 178.386 176.300 0.091 0.000 1.134 32 R CA 1.501 57.644 56.100 0.071 0.000 0.952 32 R CB -0.855 29.492 30.300 0.079 0.000 0.850 32 R HN 0.432 nan 8.270 nan 0.000 0.433 33 Y N 0.787 121.092 120.300 0.009 0.000 2.263 33 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 33 Y C 2.070 177.974 175.900 0.007 0.000 1.130 33 Y CA 1.088 59.196 58.100 0.012 0.000 1.179 33 Y CB -0.123 38.350 38.460 0.021 0.000 0.998 33 Y HN -0.023 nan 8.280 nan 0.000 0.532 34 c N 1.753 120.465 118.600 0.187 0.000 2.511 34 c HA 0.014 4.583 4.570 -0.000 0.000 0.277 34 c C 1.212 175.294 174.090 -0.013 0.000 1.451 34 c CA 0.432 56.815 56.329 0.089 0.000 1.735 34 c CB -1.840 40.732 42.510 0.103 0.000 1.704 34 c HN 0.498 nan 8.230 nan 0.000 0.571 35 N N -0.027 118.652 118.700 -0.036 0.000 2.541 35 N HA 0.350 5.090 4.740 -0.000 0.000 0.297 35 N C 0.525 175.979 175.510 -0.093 0.000 1.503 35 N CA 0.416 53.438 53.050 -0.046 0.000 0.919 35 N CB 0.936 39.415 38.487 -0.014 0.000 1.305 35 N HN 0.526 nan 8.380 nan 0.000 0.501 36 A N -0.688 122.020 122.820 -0.186 0.000 1.633 36 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 36 A C 1.078 178.503 177.584 -0.264 0.000 1.823 36 A CA 0.092 51.983 52.037 -0.243 0.000 1.343 36 A CB -0.354 18.426 19.000 -0.367 0.000 1.309 36 A HN 0.170 nan 8.150 nan 0.000 0.404 37 S N 0.222 115.706 115.700 -0.361 0.000 2.859 37 S HA 0.385 4.855 4.470 -0.000 0.000 0.245 37 S C 0.608 175.140 174.600 -0.113 0.000 1.008 37 S CA 0.676 58.734 58.200 -0.236 0.000 1.089 37 S CB 0.101 63.159 63.200 -0.238 0.000 0.798 37 S HN 0.451 nan 8.310 nan 0.000 0.477 38 V N -1.226 118.628 119.914 -0.099 0.000 3.154 38 V HA 0.064 4.183 4.120 -0.000 0.000 0.221 38 V C 1.200 177.264 176.094 -0.049 0.000 1.504 38 V CA 0.393 62.659 62.300 -0.057 0.000 1.243 38 V CB -0.504 31.292 31.823 -0.045 0.000 1.115 38 V HN 0.421 nan 8.190 nan 0.000 0.481 39 T N 0.000 114.519 114.554 -0.058 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.073 62.100 -0.044 0.000 1.349 39 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658