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 1xu2_1_T DATA FIRST_RESID 8 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcN 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.096 174.090 0.010 0.000 1.270 8 c CA 0.000 56.344 56.329 0.025 0.000 1.963 8 c CB 0.000 42.539 42.510 0.049 0.000 2.134 9 S N 0.179 115.881 115.700 0.003 0.000 2.655 9 S HA 0.336 4.806 4.470 -0.000 0.000 0.265 9 S C -0.298 174.299 174.600 -0.005 0.000 1.240 9 S CA -0.403 57.795 58.200 -0.003 0.000 0.986 9 S CB 0.432 63.627 63.200 -0.009 0.000 0.985 9 S HN 0.759 nan 8.310 nan 0.000 0.562 10 Q N 0.390 120.186 119.800 -0.006 0.000 2.361 10 Q HA 0.036 4.376 4.340 -0.000 0.000 0.276 10 Q C -0.458 175.517 176.000 -0.041 0.000 1.022 10 Q CA 0.381 56.180 55.803 -0.008 0.000 0.898 10 Q CB -0.202 28.540 28.738 0.006 0.000 1.246 10 Q HN 0.709 nan 8.270 nan 0.000 0.410 11 N N 1.872 120.533 118.700 -0.065 0.000 2.735 11 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 11 N C -1.547 173.854 175.510 -0.181 0.000 1.083 11 N CA 0.996 53.925 53.050 -0.202 0.000 0.703 11 N CB -0.571 37.718 38.487 -0.330 0.000 1.005 11 N HN 0.594 nan 8.380 nan 0.000 0.550 12 E N -0.396 119.770 120.200 -0.057 0.000 2.383 12 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 12 E C -1.131 175.529 176.600 0.099 0.000 0.918 12 E CA -1.022 55.377 56.400 -0.002 0.000 0.764 12 E CB 1.508 31.182 29.700 -0.044 0.000 1.252 12 E HN 0.265 nan 8.360 nan 0.000 0.449 13 Y N -0.890 119.395 120.300 -0.026 0.000 2.536 13 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 13 Y C -1.162 174.774 175.900 0.059 0.000 1.000 13 Y CA -1.697 56.415 58.100 0.020 0.000 1.051 13 Y CB 0.805 39.265 38.460 0.001 0.000 1.259 13 Y HN 0.496 nan 8.280 nan 0.000 0.468 14 F N 3.827 123.745 119.950 -0.054 0.000 2.466 14 F HA 0.215 4.742 4.527 -0.000 0.000 0.363 14 F C 0.173 175.906 175.800 -0.111 0.000 1.109 14 F CA -0.292 57.619 58.000 -0.147 0.000 1.161 14 F CB 0.172 39.130 39.000 -0.070 0.000 1.117 14 F HN 0.661 nan 8.300 nan 0.000 0.539 15 D N 4.100 124.021 120.400 -0.799 0.000 2.339 15 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 15 D C 0.598 176.564 176.300 -0.557 0.000 1.183 15 D CA 0.203 53.933 54.000 -0.451 0.000 0.859 15 D CB 1.556 42.079 40.800 -0.461 0.000 1.067 15 D HN 0.574 nan 8.370 nan 0.000 0.484 16 S N 2.934 118.515 115.700 -0.199 0.000 2.481 16 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 16 S C 1.594 176.185 174.600 -0.016 0.000 0.996 16 S CA -0.068 58.056 58.200 -0.128 0.000 0.942 16 S CB 0.138 63.362 63.200 0.040 0.000 0.768 16 S HN 0.517 nan 8.310 nan 0.000 0.520 17 L N 1.309 122.532 121.223 -0.001 0.000 2.068 17 L HA 0.202 4.542 4.340 -0.000 0.000 0.204 17 L C 1.573 178.485 176.870 0.070 0.000 1.076 17 L CA 1.760 56.633 54.840 0.055 0.000 0.753 17 L CB -0.386 41.690 42.059 0.029 0.000 0.910 17 L HN 0.264 nan 8.230 nan 0.000 0.439 18 L N -1.502 119.701 121.223 -0.033 0.000 2.558 18 L HA 0.061 4.401 4.340 -0.000 0.000 0.225 18 L C 0.183 177.039 176.870 -0.024 0.000 1.128 18 L CA -0.024 54.784 54.840 -0.054 0.000 0.868 18 L CB -0.646 41.343 42.059 -0.117 0.000 1.006 18 L HN 0.336 nan 8.230 nan 0.000 0.454 19 H N 0.213 119.097 119.070 -0.309 0.000 2.592 19 H HA -0.114 4.442 4.556 -0.000 0.000 0.323 19 H C 0.137 175.271 175.328 -0.323 0.000 1.117 19 H CA 0.172 56.037 56.048 -0.305 0.000 1.120 19 H CB -0.831 28.919 29.762 -0.020 0.000 1.561 19 H HN 0.556 nan 8.280 nan 0.000 0.409 20 A N 0.099 122.569 122.820 -0.584 0.000 2.583 20 A HA 0.415 4.735 4.320 -0.000 0.000 0.292 20 A C -0.397 176.943 177.584 -0.406 0.000 1.045 20 A CA -0.259 51.599 52.037 -0.298 0.000 0.672 20 A CB 1.008 19.918 19.000 -0.150 0.000 1.283 20 A HN 0.314 nan 8.150 nan 0.000 0.419 21 c N 0.938 119.436 118.600 -0.170 0.000 2.585 21 c HA 0.604 5.174 4.570 -0.000 0.000 0.406 21 c C 0.261 174.196 174.090 -0.258 0.000 1.312 21 c CA 0.434 56.651 56.329 -0.187 0.000 1.924 21 c CB -1.403 41.080 42.510 -0.045 0.000 2.578 21 c HN 0.526 nan 8.230 nan 0.000 0.580 22 I N 5.152 125.481 120.570 -0.403 0.000 2.582 22 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 22 I C -2.289 173.730 176.117 -0.163 0.000 1.066 22 I CA -1.793 59.317 61.300 -0.317 0.000 1.053 22 I CB 2.138 39.877 38.000 -0.435 0.000 1.241 22 I HN 0.379 nan 8.210 nan 0.000 0.421 23 P HA 0.042 nan 4.420 nan 0.000 0.268 23 P C 0.363 177.684 177.300 0.034 0.000 1.205 23 P CA -0.164 62.914 63.100 -0.035 0.000 0.771 23 P CB 0.536 32.217 31.700 -0.031 0.000 0.858 24 c N 1.110 119.662 118.600 -0.079 0.000 2.432 24 c HA -0.098 4.472 4.570 -0.000 0.000 0.282 24 c C 2.573 176.692 174.090 0.048 0.000 1.388 24 c CA 0.594 56.884 56.329 -0.066 0.000 1.777 24 c CB -1.285 41.011 42.510 -0.357 0.000 1.882 24 c HN 0.607 nan 8.230 nan 0.000 0.520 25 Q N 0.548 120.393 119.800 0.076 0.000 2.152 25 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 25 Q C 2.043 178.110 176.000 0.110 0.000 0.985 25 Q CA 1.331 57.234 55.803 0.168 0.000 0.863 25 Q CB -0.405 28.415 28.738 0.136 0.000 0.904 25 Q HN 0.686 nan 8.270 nan 0.000 0.422 26 L N 0.147 121.425 121.223 0.091 0.000 2.551 26 L HA -0.075 4.265 4.340 -0.000 0.000 0.228 26 L C 1.566 178.483 176.870 0.077 0.000 1.153 26 L CA 0.529 55.418 54.840 0.081 0.000 0.851 26 L CB -0.035 42.074 42.059 0.083 0.000 0.959 26 L HN 0.025 nan 8.230 nan 0.000 0.451 27 R N -1.614 118.928 120.500 0.069 0.000 2.508 27 R HA 0.171 4.511 4.340 -0.000 0.000 0.300 27 R C 1.352 177.658 176.300 0.010 0.000 0.970 27 R CA 0.061 56.167 56.100 0.010 0.000 1.102 27 R CB -0.269 29.972 30.300 -0.099 0.000 1.246 27 R HN 0.248 nan 8.270 nan 0.000 0.539 28 c N 1.162 119.792 118.600 0.051 0.000 2.522 28 c HA 0.003 4.573 4.570 -0.000 0.000 0.271 28 c C 2.447 176.552 174.090 0.025 0.000 1.425 28 c CA 1.002 57.361 56.329 0.050 0.000 1.751 28 c CB -0.836 41.724 42.510 0.083 0.000 1.775 28 c HN 0.488 nan 8.230 nan 0.000 0.557 29 S N -0.186 115.526 115.700 0.021 0.000 2.478 29 S HA 0.028 4.498 4.470 -0.000 0.000 0.222 29 S C 0.757 175.360 174.600 0.004 0.000 1.008 29 S CA 0.168 58.375 58.200 0.012 0.000 0.928 29 S CB -0.285 62.924 63.200 0.015 0.000 0.781 29 S HN 0.451 nan 8.310 nan 0.000 0.518 30 S N 3.177 118.876 115.700 -0.002 0.000 2.568 30 S HA 0.201 4.671 4.470 -0.000 0.000 0.282 30 S C 1.042 175.634 174.600 -0.013 0.000 1.338 30 S CA -0.536 57.658 58.200 -0.011 0.000 1.045 30 S CB 0.419 63.603 63.200 -0.028 0.000 0.873 30 S HN 0.427 nan 8.310 nan 0.000 0.516 31 N N 1.832 120.525 118.700 -0.012 0.000 2.043 31 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 31 N C 0.224 175.724 175.510 -0.017 0.000 1.037 31 N CA 1.229 54.272 53.050 -0.011 0.000 0.851 31 N CB -0.162 38.320 38.487 -0.009 0.000 1.027 31 N HN 0.537 nan 8.380 nan 0.000 0.422 32 T N 3.189 117.728 114.554 -0.024 0.000 2.977 32 T HA 0.384 4.734 4.350 -0.000 0.000 0.346 32 T C -2.501 172.166 174.700 -0.056 0.000 1.140 32 T CA -1.291 60.789 62.100 -0.032 0.000 1.040 32 T CB 2.209 71.060 68.868 -0.027 0.000 1.046 32 T HN 0.001 nan 8.240 nan 0.000 0.494 33 P HA 0.354 nan 4.420 nan 0.000 0.272 33 P C -2.482 174.732 177.300 -0.142 0.000 1.240 33 P CA -1.378 61.654 63.100 -0.113 0.000 0.791 33 P CB -0.367 31.288 31.700 -0.075 0.000 0.978 34 P HA 0.137 nan 4.420 nan 0.000 0.271 34 P C 0.844 178.074 177.300 -0.116 0.000 1.233 34 P CA -0.160 62.811 63.100 -0.214 0.000 0.789 34 P CB 0.441 31.895 31.700 -0.409 0.000 0.951 35 L N 0.475 121.662 121.223 -0.060 0.000 2.093 35 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 35 L C 2.100 178.965 176.870 -0.007 0.000 1.085 35 L CA 1.916 56.742 54.840 -0.024 0.000 0.755 35 L CB -0.918 41.136 42.059 -0.008 0.000 0.904 35 L HN 0.503 nan 8.230 nan 0.000 0.435 36 T N -4.802 109.752 114.554 0.001 0.000 3.051 36 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 36 T C 1.670 176.382 174.700 0.021 0.000 1.127 36 T CA 0.685 62.799 62.100 0.024 0.000 1.107 36 T CB -0.630 68.269 68.868 0.052 0.000 0.898 36 T HN 0.323 nan 8.240 nan 0.000 0.517 37 c N 0.709 119.302 118.600 -0.012 0.000 2.735 37 c HA 0.322 4.892 4.570 -0.000 0.000 0.271 37 c C 3.475 177.603 174.090 0.063 0.000 1.281 37 c CA 0.385 56.714 56.329 -0.001 0.000 1.719 37 c CB -0.911 41.538 42.510 -0.101 0.000 2.024 37 c HN 0.774 nan 8.230 nan 0.000 0.566 38 Q N 0.720 120.538 119.800 0.031 0.000 2.167 38 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 38 Q C 2.241 178.274 176.000 0.054 0.000 0.970 38 Q CA 2.179 58.002 55.803 0.033 0.000 0.855 38 Q CB -0.840 27.902 28.738 0.007 0.000 0.911 38 Q HN 0.754 nan 8.270 nan 0.000 0.438 39 R N -0.577 119.963 120.500 0.067 0.000 2.115 39 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 39 R C 2.094 178.447 176.300 0.089 0.000 1.111 39 R CA 1.676 57.813 56.100 0.063 0.000 0.976 39 R CB -1.422 28.913 30.300 0.058 0.000 0.870 39 R HN 0.891 nan 8.270 nan 0.000 0.445 40 Y N -0.163 120.138 120.300 0.001 0.000 2.200 40 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 40 Y C 2.118 178.019 175.900 0.002 0.000 1.137 40 Y CA 1.188 59.292 58.100 0.005 0.000 1.163 40 Y CB -0.430 38.038 38.460 0.013 0.000 0.988 40 Y HN 0.251 nan 8.280 nan 0.000 0.518 41 c N 2.040 120.700 118.600 0.099 0.000 2.526 41 c HA 0.116 4.686 4.570 -0.000 0.000 0.286 41 c C 1.458 175.507 174.090 -0.068 0.000 1.416 41 c CA 0.582 56.910 56.329 -0.002 0.000 1.671 41 c CB -3.014 39.548 42.510 0.087 0.000 1.650 41 c HN 0.653 nan 8.230 nan 0.000 0.590 42 N N 0.000 118.649 118.700 -0.085 0.000 0.000 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 42 N CA 0.000 53.008 53.050 -0.071 0.000 0.000 42 N CB 0.000 38.456 38.487 -0.052 0.000 0.000 42 N HN 0.000 nan 8.380 nan 0.000 0.000