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_S DATA FIRST_RESID 6 DATA SEQUENCE GQcSQNEYFD SLLHAcIPcQ LRcSSNTPPL TcQRYcN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.772 174.900 -0.214 0.000 0.946 6 G CA 0.000 44.739 45.100 -0.601 0.000 0.502 7 Q N 0.410 120.100 119.800 -0.183 0.000 2.337 7 Q HA 0.770 5.110 4.340 0.000 0.000 0.270 7 Q C -0.467 175.523 176.000 -0.017 0.000 1.043 7 Q CA -0.328 55.440 55.803 -0.058 0.000 0.794 7 Q CB 1.743 30.448 28.738 -0.055 0.000 1.281 7 Q HN 0.253 nan 8.270 nan 0.000 0.446 8 c N 0.568 119.177 118.600 0.014 0.000 3.119 8 c HA 0.819 5.389 4.570 0.000 0.000 0.359 8 c C -0.029 174.064 174.090 0.004 0.000 1.486 8 c CA -0.656 55.686 56.329 0.021 0.000 1.556 8 c CB 1.745 44.277 42.510 0.036 0.000 2.063 8 c HN 0.993 nan 8.230 nan 0.000 0.454 9 S N 0.187 115.884 115.700 -0.005 0.000 2.614 9 S HA 0.284 4.754 4.470 0.000 0.000 0.265 9 S C -0.480 174.110 174.600 -0.017 0.000 1.303 9 S CA -0.317 57.877 58.200 -0.011 0.000 1.000 9 S CB 0.227 63.417 63.200 -0.015 0.000 0.935 9 S HN 0.739 nan 8.310 nan 0.000 0.551 10 Q N 0.699 120.490 119.800 -0.015 0.000 2.349 10 Q HA 0.037 4.377 4.340 0.000 0.000 0.287 10 Q C -0.194 175.769 176.000 -0.062 0.000 1.044 10 Q CA 0.670 56.463 55.803 -0.018 0.000 0.918 10 Q CB -0.178 28.560 28.738 0.001 0.000 1.242 10 Q HN 0.883 nan 8.270 nan 0.000 0.405 11 N N 1.415 120.058 118.700 -0.094 0.000 2.754 11 N HA -0.209 4.531 4.740 0.000 0.000 0.248 11 N C -1.425 173.945 175.510 -0.233 0.000 1.093 11 N CA 0.746 53.633 53.050 -0.272 0.000 0.699 11 N CB -0.614 37.610 38.487 -0.439 0.000 1.016 11 N HN 0.562 nan 8.380 nan 0.000 0.552 12 E N -0.413 119.735 120.200 -0.087 0.000 2.416 12 E HA 0.544 4.894 4.350 0.000 0.000 0.273 12 E C -1.063 175.589 176.600 0.087 0.000 0.935 12 E CA -1.039 55.344 56.400 -0.028 0.000 0.784 12 E CB 1.506 31.166 29.700 -0.065 0.000 1.301 12 E HN 0.264 nan 8.360 nan 0.000 0.454 13 Y N -1.182 119.100 120.300 -0.030 0.000 2.570 13 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 13 Y C -1.249 174.678 175.900 0.045 0.000 1.014 13 Y CA -1.654 56.454 58.100 0.012 0.000 1.063 13 Y CB 0.773 39.229 38.460 -0.007 0.000 1.272 13 Y HN 0.468 nan 8.280 nan 0.000 0.477 14 F N 3.756 123.666 119.950 -0.066 0.000 2.413 14 F HA 0.250 4.777 4.527 0.000 0.000 0.359 14 F C 0.102 175.837 175.800 -0.108 0.000 1.122 14 F CA -0.517 57.390 58.000 -0.155 0.000 1.160 14 F CB 0.209 39.164 39.000 -0.075 0.000 1.146 14 F HN 0.673 nan 8.300 nan 0.000 0.514 15 D N 4.095 123.981 120.400 -0.857 0.000 2.336 15 D HA 0.037 4.677 4.640 0.000 0.000 0.249 15 D C 0.600 176.511 176.300 -0.649 0.000 1.213 15 D CA 0.231 53.933 54.000 -0.497 0.000 0.870 15 D CB 1.449 41.951 40.800 -0.497 0.000 1.076 15 D HN 0.572 nan 8.370 nan 0.000 0.483 16 S N 2.976 118.481 115.700 -0.326 0.000 2.515 16 S HA -0.109 4.361 4.470 0.000 0.000 0.231 16 S C 1.601 176.026 174.600 -0.292 0.000 0.987 16 S CA -0.044 57.941 58.200 -0.358 0.000 0.936 16 S CB 0.143 63.280 63.200 -0.106 0.000 0.766 16 S HN 0.549 nan 8.310 nan 0.000 0.528 17 L N 1.105 122.242 121.223 -0.144 0.000 2.068 17 L HA 0.220 4.560 4.340 0.000 0.000 0.204 17 L C 1.538 178.420 176.870 0.020 0.000 1.076 17 L CA 1.718 56.543 54.840 -0.024 0.000 0.753 17 L CB -0.286 41.769 42.059 -0.007 0.000 0.910 17 L HN 0.242 nan 8.230 nan 0.000 0.439 18 L N -1.294 119.874 121.223 -0.091 0.000 2.567 18 L HA 0.093 4.433 4.340 0.000 0.000 0.225 18 L C 0.256 177.103 176.870 -0.039 0.000 1.119 18 L CA -0.077 54.725 54.840 -0.064 0.000 0.871 18 L CB -0.597 41.385 42.059 -0.128 0.000 1.036 18 L HN 0.315 nan 8.230 nan 0.000 0.459 19 H N 0.078 118.964 119.070 -0.307 0.000 2.604 19 H HA -0.140 4.416 4.556 0.000 0.000 0.321 19 H C 0.188 175.324 175.328 -0.320 0.000 1.132 19 H CA 0.406 56.273 56.048 -0.302 0.000 1.129 19 H CB -0.928 28.855 29.762 0.035 0.000 1.526 19 H HN 0.536 nan 8.280 nan 0.000 0.415 20 A N -0.115 122.328 122.820 -0.628 0.000 2.606 20 A HA 0.481 4.801 4.320 0.000 0.000 0.293 20 A C -0.253 177.066 177.584 -0.443 0.000 1.082 20 A CA -0.292 51.562 52.037 -0.304 0.000 0.685 20 A CB 1.337 20.241 19.000 -0.160 0.000 1.284 20 A HN 0.316 nan 8.150 nan 0.000 0.408 21 c N 0.983 119.496 118.600 -0.145 0.000 2.576 21 c HA 0.599 5.169 4.570 0.000 0.000 0.401 21 c C 0.140 174.073 174.090 -0.260 0.000 1.314 21 c CA 0.329 56.559 56.329 -0.165 0.000 1.855 21 c CB -1.544 40.957 42.510 -0.014 0.000 2.537 21 c HN 0.528 nan 8.230 nan 0.000 0.578 22 I N 5.366 125.681 120.570 -0.425 0.000 2.582 22 I HA 0.375 4.545 4.170 0.000 0.000 0.292 22 I C -2.292 173.703 176.117 -0.203 0.000 1.066 22 I CA -1.864 59.230 61.300 -0.343 0.000 1.053 22 I CB 1.944 39.667 38.000 -0.462 0.000 1.241 22 I HN 0.369 nan 8.210 nan 0.000 0.421 23 P HA 0.010 nan 4.420 nan 0.000 0.264 23 P C 0.541 177.871 177.300 0.050 0.000 1.193 23 P CA 0.010 63.081 63.100 -0.048 0.000 0.763 23 P CB 0.435 32.112 31.700 -0.037 0.000 0.810 24 c N 1.984 120.575 118.600 -0.015 0.000 2.411 24 c HA -0.145 4.425 4.570 0.000 0.000 0.279 24 c C 2.656 176.801 174.090 0.091 0.000 1.288 24 c CA 0.849 57.197 56.329 0.032 0.000 1.764 24 c CB -1.317 41.083 42.510 -0.185 0.000 1.974 24 c HN 0.651 nan 8.230 nan 0.000 0.498 25 Q N 0.505 120.349 119.800 0.072 0.000 2.152 25 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 25 Q C 2.040 178.116 176.000 0.126 0.000 0.985 25 Q CA 1.629 57.552 55.803 0.199 0.000 0.863 25 Q CB -0.354 28.486 28.738 0.169 0.000 0.904 25 Q HN 0.673 nan 8.270 nan 0.000 0.422 26 L N 0.217 121.499 121.223 0.098 0.000 2.275 26 L HA -0.091 4.249 4.340 0.000 0.000 0.215 26 L C 2.013 178.930 176.870 0.080 0.000 1.119 26 L CA 0.696 55.586 54.840 0.083 0.000 0.790 26 L CB -0.182 41.925 42.059 0.080 0.000 0.919 26 L HN 0.085 nan 8.230 nan 0.000 0.443 27 R N -1.414 119.135 120.500 0.082 0.000 2.393 27 R HA 0.122 4.462 4.340 0.000 0.000 0.244 27 R C 1.718 178.026 176.300 0.014 0.000 0.920 27 R CA 0.124 56.235 56.100 0.020 0.000 1.076 27 R CB -0.429 29.822 30.300 -0.082 0.000 1.119 27 R HN 0.328 nan 8.270 nan 0.000 0.524 28 c N 0.740 119.371 118.600 0.052 0.000 2.464 28 c HA -0.031 4.539 4.570 0.000 0.000 0.278 28 c C 2.642 176.744 174.090 0.021 0.000 1.375 28 c CA 1.149 57.504 56.329 0.044 0.000 1.761 28 c CB -0.627 41.927 42.510 0.073 0.000 1.944 28 c HN 0.511 nan 8.230 nan 0.000 0.509 29 S N 1.303 117.016 115.700 0.022 0.000 2.453 29 S HA -0.055 4.415 4.470 0.000 0.000 0.231 29 S C 1.012 175.615 174.600 0.004 0.000 1.005 29 S CA 0.779 58.986 58.200 0.012 0.000 0.949 29 S CB -0.627 62.583 63.200 0.015 0.000 0.774 29 S HN 0.686 nan 8.310 nan 0.000 0.510 30 S N 1.308 117.008 115.700 0.000 0.000 2.584 30 S HA 0.235 4.705 4.470 0.000 0.000 0.270 30 S C 0.974 175.565 174.600 -0.015 0.000 1.346 30 S CA -0.555 57.639 58.200 -0.009 0.000 1.018 30 S CB 0.307 63.495 63.200 -0.019 0.000 0.899 30 S HN 0.375 nan 8.310 nan 0.000 0.542 31 N N 1.146 119.836 118.700 -0.016 0.000 2.039 31 N HA -0.059 4.681 4.740 0.000 0.000 0.193 31 N C -0.065 175.432 175.510 -0.022 0.000 1.044 31 N CA 1.424 54.465 53.050 -0.016 0.000 0.847 31 N CB -0.313 38.166 38.487 -0.013 0.000 1.030 31 N HN 0.693 nan 8.380 nan 0.000 0.422 32 T N 3.580 118.116 114.554 -0.030 0.000 2.963 32 T HA 0.378 4.728 4.350 0.000 0.000 0.343 32 T C -2.411 172.252 174.700 -0.061 0.000 1.146 32 T CA -1.203 60.874 62.100 -0.037 0.000 1.016 32 T CB 2.013 70.861 68.868 -0.032 0.000 1.046 32 T HN 0.068 nan 8.240 nan 0.000 0.496 33 P HA 0.280 nan 4.420 nan 0.000 0.271 33 P C -2.544 174.665 177.300 -0.152 0.000 1.244 33 P CA -1.361 61.669 63.100 -0.116 0.000 0.793 33 P CB -0.431 31.223 31.700 -0.077 0.000 0.984 34 P HA 0.015 nan 4.420 nan 0.000 0.269 34 P C 0.937 178.160 177.300 -0.128 0.000 1.209 34 P CA -0.207 62.745 63.100 -0.247 0.000 0.776 34 P CB 0.285 31.691 31.700 -0.491 0.000 0.876 35 L N 3.317 124.498 121.223 -0.071 0.000 2.051 35 L HA -0.254 4.086 4.340 0.000 0.000 0.214 35 L C 2.087 178.948 176.870 -0.014 0.000 1.076 35 L CA 2.834 57.655 54.840 -0.031 0.000 0.758 35 L CB -1.543 40.508 42.059 -0.013 0.000 0.890 35 L HN 0.520 nan 8.230 nan 0.000 0.433 36 T N -5.427 109.124 114.554 -0.006 0.000 2.951 36 T HA -0.147 4.203 4.350 0.000 0.000 0.268 36 T C 1.899 176.618 174.700 0.031 0.000 1.073 36 T CA 1.072 63.187 62.100 0.025 0.000 1.134 36 T CB -1.258 67.644 68.868 0.056 0.000 0.884 36 T HN 0.403 nan 8.240 nan 0.000 0.479 37 c N 1.288 119.885 118.600 -0.005 0.000 2.481 37 c HA 0.139 4.709 4.570 0.000 0.000 0.275 37 c C 2.926 177.055 174.090 0.065 0.000 1.419 37 c CA -0.230 56.116 56.329 0.028 0.000 1.773 37 c CB -1.024 41.451 42.510 -0.057 0.000 1.862 37 c HN 0.528 nan 8.230 nan 0.000 0.530 38 Q N 0.951 120.765 119.800 0.022 0.000 2.152 38 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 38 Q C 2.723 178.745 176.000 0.037 0.000 0.985 38 Q CA 2.390 58.205 55.803 0.019 0.000 0.863 38 Q CB -0.229 28.509 28.738 0.000 0.000 0.904 38 Q HN 0.832 nan 8.270 nan 0.000 0.422 39 R N -0.149 120.384 120.500 0.056 0.000 2.090 39 R HA -0.157 4.183 4.340 0.000 0.000 0.228 39 R C 1.836 178.181 176.300 0.077 0.000 1.110 39 R CA 1.517 57.650 56.100 0.055 0.000 0.973 39 R CB -1.519 28.815 30.300 0.058 0.000 0.869 39 R HN 0.446 nan 8.270 nan 0.000 0.440 40 Y N 0.096 120.397 120.300 0.002 0.000 2.163 40 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 40 Y C 2.507 178.408 175.900 0.002 0.000 1.136 40 Y CA 1.458 59.562 58.100 0.007 0.000 1.147 40 Y CB -0.512 37.958 38.460 0.017 0.000 0.987 40 Y HN 0.287 nan 8.280 nan 0.000 0.509 41 c N 1.262 119.893 118.600 0.052 0.000 2.432 41 c HA -0.050 4.520 4.570 0.000 0.000 0.282 41 c C 1.029 175.064 174.090 -0.092 0.000 1.388 41 c CA 0.372 56.678 56.329 -0.038 0.000 1.777 41 c CB -1.599 40.935 42.510 0.041 0.000 1.882 41 c HN 0.462 nan 8.230 nan 0.000 0.520 42 N N 0.000 118.658 118.700 -0.069 0.000 1.763 42 N HA 0.000 4.740 4.740 0.000 0.000 0.220 42 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 42 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 42 N HN 0.000 nan 8.380 nan 0.000 0.667