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 2awb_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 1.273 121.670 120.400 -0.005 0.000 2.374 2 K HA 0.616 4.936 4.320 0.000 0.000 0.196 2 K C 0.074 176.673 176.600 -0.003 0.000 1.023 2 K CA 0.551 56.837 56.287 -0.003 0.000 1.103 2 K CB 0.206 32.705 32.500 -0.001 0.000 0.848 2 K HN 0.329 nan 8.250 nan 0.000 0.528 3 V N 0.335 120.246 119.914 -0.004 0.000 3.899 3 V HA -0.394 3.726 4.120 0.000 0.000 0.553 3 V C 1.119 177.212 176.094 -0.003 0.000 0.722 3 V CA 1.474 63.772 62.300 -0.004 0.000 2.125 3 V CB -0.526 31.295 31.823 -0.004 0.000 2.498 3 V HN 0.517 nan 8.190 nan 0.000 0.525 4 R N -0.953 119.546 120.500 -0.002 0.000 2.756 4 R HA 0.553 4.893 4.340 0.000 0.000 0.170 4 R C 1.569 177.868 176.300 -0.002 0.000 0.800 4 R CA 0.946 57.045 56.100 -0.002 0.000 1.052 4 R CB 0.306 30.605 30.300 -0.002 0.000 1.437 4 R HN 0.994 nan 8.270 nan 0.000 0.607 5 A N 0.015 122.834 122.820 -0.002 0.000 2.712 5 A HA 0.348 4.668 4.320 0.000 0.000 0.211 5 A C 0.151 177.734 177.584 -0.002 0.000 1.877 5 A CA 0.737 52.773 52.037 -0.002 0.000 0.686 5 A CB -0.179 18.820 19.000 -0.002 0.000 1.308 5 A HN 0.190 nan 8.150 nan 0.000 0.498 6 S N -1.446 114.253 115.700 -0.002 0.000 2.550 6 S HA 0.364 4.834 4.470 0.000 0.000 0.274 6 S C -0.592 174.006 174.600 -0.002 0.000 1.110 6 S CA 0.016 58.215 58.200 -0.002 0.000 1.013 6 S CB 1.193 64.392 63.200 -0.001 0.000 1.152 6 S HN 1.455 nan 8.310 nan 0.000 0.450 7 V N 2.305 122.217 119.914 -0.003 0.000 3.170 7 V HA 0.564 4.684 4.120 0.000 0.000 0.354 7 V C 0.418 176.510 176.094 -0.003 0.000 1.350 7 V CA 0.160 62.458 62.300 -0.004 0.000 1.244 7 V CB -1.648 30.172 31.823 -0.005 0.000 1.222 7 V HN 0.992 nan 8.190 nan 0.000 0.478 8 K N 1.143 121.542 120.400 -0.002 0.000 4.789 8 K HA -0.239 4.081 4.320 0.000 0.000 0.215 8 K C 0.947 177.547 176.600 -0.000 0.000 1.488 8 K CA 1.348 57.634 56.287 -0.001 0.000 0.622 8 K CB -1.412 31.087 32.500 -0.001 0.000 0.708 8 K HN 0.493 nan 8.250 nan 0.000 0.620 9 K N 0.317 120.717 120.400 0.000 0.000 2.706 9 K HA 0.182 4.502 4.320 0.000 0.000 0.179 9 K C 0.272 176.873 176.600 0.002 0.000 1.768 9 K CA 0.505 56.793 56.287 0.001 0.000 1.281 9 K CB 0.118 32.619 32.500 0.003 0.000 1.819 9 K HN 0.406 nan 8.250 nan 0.000 0.602 10 L N 1.574 122.798 121.223 0.002 0.000 3.533 10 L HA -0.388 3.952 4.340 0.000 0.000 0.330 10 L C 0.698 177.571 176.870 0.006 0.000 1.150 10 L CA 1.857 56.699 54.840 0.003 0.000 1.275 10 L CB -1.746 40.313 42.059 0.000 0.000 1.288 10 L HN 0.741 nan 8.230 nan 0.000 0.535 11 C N -3.550 115.755 119.300 0.007 0.000 0.168 11 C HA -0.181 4.279 4.460 0.000 0.000 0.017 11 C C 1.563 176.560 174.990 0.010 0.000 0.171 11 C CA 0.209 59.234 59.018 0.012 0.000 0.499 11 C CB -1.045 26.705 27.740 0.017 0.000 3.212 11 C HN 0.890 nan 8.230 nan 0.000 1.118 12 R N 0.777 121.284 120.500 0.012 0.000 2.125 12 R HA 0.085 4.425 4.340 0.000 0.000 0.195 12 R C 1.494 177.800 176.300 0.010 0.000 1.138 12 R CA 1.294 57.400 56.100 0.010 0.000 1.123 12 R CB -0.877 29.428 30.300 0.009 0.000 1.049 12 R HN 0.897 nan 8.270 nan 0.000 0.503 13 N N 0.751 119.459 118.700 0.012 0.000 2.575 13 N HA 0.024 4.764 4.740 0.000 0.000 0.192 13 N C 0.167 175.685 175.510 0.013 0.000 1.200 13 N CA -0.252 52.805 53.050 0.011 0.000 0.897 13 N CB -0.153 38.341 38.487 0.011 0.000 0.990 13 N HN 0.034 nan 8.380 nan 0.000 0.449 14 C N 2.039 121.347 119.300 0.014 0.000 2.796 14 C HA -0.022 4.438 4.460 0.000 0.000 0.394 14 C C 1.151 176.148 174.990 0.010 0.000 1.276 14 C CA -0.522 58.505 59.018 0.014 0.000 2.038 14 C CB 0.017 27.764 27.740 0.011 0.000 2.709 14 C HN 0.461 nan 8.230 nan 0.000 0.709 15 K N 1.262 121.668 120.400 0.010 0.000 2.455 15 K HA 0.013 4.333 4.320 0.000 0.000 0.269 15 K C 1.015 177.618 176.600 0.006 0.000 0.972 15 K CA -0.112 56.180 56.287 0.008 0.000 0.938 15 K CB 0.249 32.754 32.500 0.007 0.000 0.931 15 K HN 0.642 nan 8.250 nan 0.000 0.507 16 I N 1.922 122.495 120.570 0.005 0.000 3.102 16 I HA -0.228 3.942 4.170 0.000 0.000 0.278 16 I C 0.772 176.891 176.117 0.004 0.000 1.316 16 I CA 0.814 62.117 61.300 0.004 0.000 1.425 16 I CB 0.026 38.028 38.000 0.003 0.000 1.073 16 I HN 0.576 nan 8.210 nan 0.000 0.503 17 V N 0.152 120.068 119.914 0.004 0.000 2.666 17 V HA -0.339 3.781 4.120 0.000 0.000 0.147 17 V C 0.677 176.773 176.094 0.003 0.000 0.450 17 V CA 1.681 63.983 62.300 0.003 0.000 1.232 17 V CB -1.285 30.540 31.823 0.003 0.000 1.437 17 V HN 0.537 nan 8.190 nan 0.000 1.056 18 K N 0.437 120.838 120.400 0.003 0.000 2.110 18 K HA 0.757 5.077 4.320 0.000 0.000 0.263 18 K C 0.413 177.014 176.600 0.002 0.000 0.975 18 K CA -0.137 56.151 56.287 0.002 0.000 0.895 18 K CB 1.656 34.157 32.500 0.002 0.000 1.060 18 K HN 0.592 nan 8.250 nan 0.000 0.448 19 R N 1.250 121.751 120.500 0.002 0.000 4.811 19 R HA -0.079 4.261 4.340 0.000 0.000 0.237 19 R C -1.076 175.225 176.300 0.002 0.000 0.883 19 R CA -0.342 55.759 56.100 0.002 0.000 0.604 19 R CB -0.619 29.682 30.300 0.002 0.000 2.066 19 R HN 0.545 nan 8.270 nan 0.000 0.366 20 D N 1.015 121.416 120.400 0.002 0.000 3.168 20 D HA 0.313 4.953 4.640 0.000 0.000 0.255 20 D C -0.194 176.106 176.300 0.001 0.000 1.314 20 D CA 1.076 55.077 54.000 0.001 0.000 0.900 20 D CB 0.654 41.455 40.800 0.001 0.000 1.072 20 D HN 0.814 nan 8.370 nan 0.000 0.487 21 G N 0.375 109.175 108.800 0.001 0.000 2.462 21 G HA2 -0.165 3.795 3.960 0.000 0.000 0.283 21 G HA3 -0.165 3.795 3.960 0.000 0.000 0.283 21 G C -0.217 174.683 174.900 0.001 0.000 1.043 21 G CA -0.468 44.633 45.100 0.001 0.000 1.300 21 G HN 0.324 nan 8.290 nan 0.000 0.518 22 V N 2.906 122.821 119.914 0.002 0.000 2.357 22 V HA 0.459 4.579 4.120 0.000 0.000 0.281 22 V C 1.296 177.392 176.094 0.002 0.000 1.015 22 V CA -0.154 62.147 62.300 0.002 0.000 0.827 22 V CB 0.668 32.493 31.823 0.002 0.000 1.018 22 V HN 0.611 nan 8.190 nan 0.000 0.432 23 I N 2.507 123.078 120.570 0.001 0.000 3.233 23 I HA 0.344 4.514 4.170 0.000 0.000 0.228 23 I C 0.689 176.807 176.117 0.001 0.000 1.039 23 I CA -0.299 61.002 61.300 0.001 0.000 1.455 23 I CB -0.617 37.383 38.000 0.000 0.000 1.311 23 I HN 0.497 nan 8.210 nan 0.000 0.437 24 R N 1.270 121.770 120.500 -0.000 0.000 2.039 24 R HA -0.066 4.274 4.340 0.000 0.000 0.308 24 R C -0.381 175.919 176.300 -0.001 0.000 1.157 24 R CA 0.685 56.784 56.100 -0.001 0.000 1.130 24 R CB -2.006 28.294 30.300 -0.001 0.000 3.108 24 R HN 0.470 nan 8.270 nan 0.000 0.505 25 V N 4.482 124.394 119.914 -0.003 0.000 2.872 25 V HA 0.290 4.410 4.120 0.000 0.000 0.307 25 V C 1.199 177.291 176.094 -0.003 0.000 1.072 25 V CA 1.157 63.456 62.300 -0.002 0.000 1.148 25 V CB 0.865 32.685 31.823 -0.005 0.000 0.954 25 V HN 0.794 nan 8.190 nan 0.000 0.490 26 I N 3.917 124.490 120.570 0.005 0.000 3.176 26 I HA 0.158 4.328 4.170 0.000 0.000 0.264 26 I C -0.029 176.108 176.117 0.033 0.000 1.010 26 I CA 0.862 62.169 61.300 0.012 0.000 1.576 26 I CB 0.077 38.087 38.000 0.017 0.000 2.061 26 I HN 0.954 nan 8.210 nan 0.000 0.334 27 C N 2.423 121.743 119.300 0.033 0.000 3.878 27 C HA -0.037 4.423 4.460 0.000 0.000 0.341 27 C C 0.748 175.764 174.990 0.045 0.000 0.910 27 C CA 0.285 59.325 59.018 0.037 0.000 3.038 27 C CB -2.416 25.351 27.740 0.045 0.000 1.289 27 C HN 0.771 nan 8.230 nan 0.000 0.578 28 S N 2.595 118.314 115.700 0.031 0.000 2.658 28 S HA 0.484 4.954 4.470 0.000 0.000 0.249 28 S C 1.283 175.895 174.600 0.020 0.000 1.363 28 S CA 1.127 59.344 58.200 0.028 0.000 0.964 28 S CB 0.673 63.883 63.200 0.018 0.000 0.973 28 S HN 2.661 nan 8.310 nan 0.000 0.588 29 A N 0.518 123.344 122.820 0.011 0.000 2.846 29 A HA -0.127 4.193 4.320 0.000 0.000 0.287 29 A C -0.011 177.567 177.584 -0.010 0.000 1.469 29 A CA 1.269 53.306 52.037 -0.001 0.000 0.757 29 A CB -2.189 16.811 19.000 0.000 0.000 1.033 29 A HN 0.644 nan 8.150 nan 0.000 0.516 30 E N -1.326 118.868 120.200 -0.010 0.000 3.132 30 E HA 0.456 4.806 4.350 0.000 0.000 0.241 30 E C -1.561 175.008 176.600 -0.052 0.000 1.196 30 E CA -1.710 54.660 56.400 -0.050 0.000 0.869 30 E CB 0.740 30.460 29.700 0.033 0.000 1.387 30 E HN 0.206 nan 8.360 nan 0.000 0.393 31 P HA -0.352 nan 4.420 nan 0.000 0.227 31 P C 1.012 178.295 177.300 -0.028 0.000 1.154 31 P CA 1.490 64.565 63.100 -0.041 0.000 0.879 31 P CB 0.463 32.132 31.700 -0.051 0.000 0.779 32 K N -2.156 118.213 120.400 -0.051 0.000 2.309 32 K HA 0.015 4.335 4.320 0.000 0.000 0.210 32 K C 0.363 177.032 176.600 0.115 0.000 1.114 32 K CA 0.327 56.622 56.287 0.013 0.000 0.912 32 K CB -0.415 32.082 32.500 -0.005 0.000 1.198 32 K HN 0.073 nan 8.250 nan 0.000 0.471 33 H N 2.883 121.953 119.070 -0.000 0.000 3.125 33 H HA -0.006 4.550 4.556 -0.000 0.000 0.310 33 H C -0.201 175.127 175.328 -0.000 0.000 0.980 33 H CA 0.794 56.843 56.048 -0.000 0.000 1.422 33 H CB 0.041 29.803 29.762 -0.000 0.000 1.432 33 H HN 0.107 nan 8.280 nan 0.000 0.577 34 K N 2.077 122.543 120.400 0.111 0.000 2.800 34 K HA 0.124 4.444 4.320 0.000 0.000 0.275 34 K C -1.181 175.436 176.600 0.028 0.000 1.294 34 K CA -0.891 55.431 56.287 0.060 0.000 1.014 34 K CB 0.754 33.282 32.500 0.047 0.000 1.380 34 K HN 0.242 nan 8.250 nan 0.000 0.543 35 Q N 3.134 122.943 119.800 0.015 0.000 2.349 35 Q HA 0.361 4.701 4.340 0.000 0.000 0.254 35 Q C -0.240 175.762 176.000 0.004 0.000 0.980 35 Q CA -0.171 55.631 55.803 -0.001 0.000 0.924 35 Q CB 1.193 29.921 28.738 -0.017 0.000 1.209 35 Q HN 0.778 nan 8.270 nan 0.000 0.445 36 R N -0.151 120.351 120.500 0.004 0.000 3.034 36 R HA 0.244 4.584 4.340 0.000 0.000 0.264 36 R C -0.866 175.436 176.300 0.003 0.000 1.030 36 R CA -1.086 55.016 56.100 0.004 0.000 0.903 36 R CB 0.097 30.401 30.300 0.008 0.000 1.414 36 R HN 0.450 nan 8.270 nan 0.000 0.429 37 Q N 0.655 120.457 119.800 0.003 0.000 2.333 37 Q HA 0.450 4.790 4.340 0.000 0.000 0.299 37 Q C -0.391 175.611 176.000 0.003 0.000 1.067 37 Q CA 0.464 56.268 55.803 0.002 0.000 0.943 37 Q CB 0.670 29.409 28.738 0.002 0.000 1.233 37 Q HN 0.770 nan 8.270 nan 0.000 0.401 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000