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 1la4_16_A DATA FIRST_RESID 1 DATA SEQUENCE TcRYLFGGcK TTADccKHLA cRSDGKYcAW DGTF 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 T HA 0.000 4.362 4.350 0.019 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.112 62.100 0.021 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 c N 0.410 118.980 118.600 -0.051 0.000 2.857 2 c HA 0.261 4.792 4.570 -0.064 0.000 0.397 2 c C -1.273 172.732 174.090 -0.141 0.000 1.558 2 c CA -2.204 54.059 56.329 -0.110 0.000 1.694 2 c CB 2.312 44.717 42.510 -0.175 0.000 2.120 2 c HN -0.009 8.189 8.230 -0.053 0.000 0.475 3 R N 0.230 120.636 120.500 -0.158 0.000 2.664 3 R HA 0.434 4.831 4.340 0.096 0.000 0.286 3 R C -1.134 175.053 176.300 -0.188 0.000 0.967 3 R CA -1.215 54.850 56.100 -0.058 0.000 0.933 3 R CB 3.044 33.354 30.300 0.018 0.000 1.146 3 R HN 0.214 8.345 8.270 -0.143 0.053 0.468 4 Y N 0.506 120.843 120.300 0.062 0.000 2.684 4 Y HA -0.027 4.606 4.550 0.137 0.000 0.373 4 Y C 0.319 176.163 175.900 -0.094 0.000 1.291 4 Y CA -0.544 57.593 58.100 0.062 0.000 1.472 4 Y CB 0.698 39.224 38.460 0.110 0.000 1.618 4 Y HN 0.163 8.769 8.280 0.543 0.000 0.674 5 L N -1.614 119.562 121.223 -0.078 0.000 2.640 5 L HA -0.491 3.426 4.340 -0.852 -0.088 0.300 5 L C 0.248 177.056 176.870 -0.104 0.000 1.259 5 L CA 2.073 56.651 54.840 -0.438 0.000 0.879 5 L CB 0.066 41.925 42.059 -0.333 0.000 1.125 5 L HN 0.045 8.306 8.230 0.052 0.000 0.507 6 F N -3.720 116.220 119.950 -0.017 0.000 3.081 6 F HA -0.410 4.333 4.527 0.361 0.000 0.270 6 F C -0.234 175.626 175.800 0.100 0.000 0.934 6 F CA 0.973 59.026 58.000 0.089 0.000 0.907 6 F CB -2.357 36.573 39.000 -0.118 0.000 0.920 6 F HN 0.351 7.970 8.300 -1.134 0.000 0.667 7 G N -2.187 106.713 108.800 0.168 0.000 2.298 7 G HA2 -0.178 3.882 3.960 0.166 0.000 0.263 7 G HA3 -0.178 3.892 3.960 0.118 -0.039 0.263 7 G C -0.039 174.942 174.900 0.135 0.000 1.229 7 G CA 0.002 45.190 45.100 0.148 0.000 0.976 7 G HN -0.326 7.955 8.290 0.066 0.049 0.459 8 G N 2.928 111.806 108.800 0.129 0.000 2.148 8 G HA2 -0.256 3.914 3.960 0.132 0.000 0.275 8 G HA3 -0.256 3.756 3.960 0.087 0.000 0.275 8 G C -0.598 174.344 174.900 0.070 0.000 0.979 8 G CA 0.156 45.319 45.100 0.105 0.000 1.154 8 G HN 0.061 8.428 8.290 0.128 0.000 0.377 9 c N 0.885 119.519 118.600 0.056 0.000 2.779 9 c HA 0.334 4.913 4.570 0.016 0.000 0.314 9 c C -1.704 172.387 174.090 0.002 0.000 1.231 9 c CA -2.821 53.517 56.329 0.015 0.000 1.652 9 c CB 2.722 45.224 42.510 -0.012 0.000 2.198 9 c HN -0.289 7.888 8.230 0.079 0.100 0.483 10 K N 0.226 120.621 120.400 -0.007 0.000 2.373 10 K HA 0.127 4.441 4.320 -0.009 0.000 0.200 10 K C -0.905 175.680 176.600 -0.025 0.000 1.054 10 K CA 0.667 56.947 56.287 -0.011 0.000 1.065 10 K CB 0.875 33.374 32.500 -0.003 0.000 0.886 10 K HN 0.568 8.814 8.250 -0.008 0.000 0.546 11 T N -5.317 109.218 114.554 -0.032 0.000 2.821 11 T HA 0.235 4.560 4.350 -0.042 0.000 0.306 11 T C 1.049 175.718 174.700 -0.051 0.000 1.313 11 T CA -1.776 60.300 62.100 -0.039 0.000 1.012 11 T CB 2.684 71.535 68.868 -0.028 0.000 1.298 11 T HN -0.631 7.546 8.240 -0.030 0.045 0.502 12 T N 1.951 116.473 114.554 -0.053 0.000 2.777 12 T HA -0.225 4.184 4.350 -0.074 -0.103 0.266 12 T C 1.675 176.346 174.700 -0.047 0.000 1.040 12 T CA 3.374 65.439 62.100 -0.058 0.000 1.141 12 T CB -0.131 68.707 68.868 -0.051 0.000 0.868 12 T HN 0.217 8.429 8.240 -0.048 0.000 0.444 13 A N -1.870 120.926 122.820 -0.039 0.000 2.216 13 A HA -0.113 4.183 4.320 -0.040 0.000 0.214 13 A C 0.412 177.973 177.584 -0.038 0.000 1.160 13 A CA 1.457 53.472 52.037 -0.037 0.000 0.725 13 A CB -0.873 18.109 19.000 -0.031 0.000 0.784 13 A HN -0.167 7.961 8.150 -0.037 0.000 0.472 14 D N -2.577 117.801 120.400 -0.037 0.000 2.349 14 D HA 0.049 4.672 4.640 -0.028 0.000 0.224 14 D C -0.478 175.797 176.300 -0.042 0.000 1.029 14 D CA 1.334 55.315 54.000 -0.032 0.000 0.879 14 D CB 0.463 41.249 40.800 -0.024 0.000 0.906 14 D HN -0.521 7.619 8.370 -0.039 0.206 0.528 15 c N -3.594 114.974 118.600 -0.053 0.000 2.547 15 c HA 0.156 4.743 4.570 -0.077 -0.064 0.411 15 c C 0.290 174.323 174.090 -0.094 0.000 1.424 15 c CA -1.191 55.095 56.329 -0.071 0.000 1.848 15 c CB 1.873 44.350 42.510 -0.055 0.000 2.062 15 c HN -0.691 7.429 8.230 -0.050 0.080 0.504 16 c N 1.070 119.592 118.600 -0.130 0.000 2.769 16 c HA -0.063 4.409 4.570 -0.163 0.000 0.296 16 c C 1.525 175.564 174.090 -0.086 0.000 1.538 16 c CA 0.532 56.773 56.329 -0.146 0.000 2.178 16 c CB 0.454 42.829 42.510 -0.226 0.000 2.077 16 c HN 0.177 8.326 8.230 -0.135 0.000 0.648 17 K N 2.079 122.400 120.400 -0.132 0.000 3.165 17 K HA -0.041 4.172 4.320 -0.178 0.000 0.270 17 K C -1.165 175.168 176.600 -0.445 0.000 1.111 17 K CA 1.413 57.548 56.287 -0.253 0.000 1.216 17 K CB -2.349 29.967 32.500 -0.306 0.000 1.229 17 K HN 0.453 8.627 8.250 -0.128 0.000 0.435 18 H N -3.877 115.220 119.070 0.044 0.000 2.707 18 H HA 0.041 4.631 4.556 0.055 0.000 0.180 18 H C -1.837 173.629 175.328 0.231 0.000 0.931 18 H CA 0.840 56.951 56.048 0.106 0.000 0.818 18 H CB 3.328 33.131 29.762 0.068 0.000 0.876 18 H HN -0.185 8.024 8.280 0.062 0.108 0.533 19 L N -0.506 120.916 121.223 0.332 0.000 2.418 19 L HA 0.014 4.633 4.340 0.239 -0.136 0.265 19 L C -1.061 175.834 176.870 0.042 0.000 1.143 19 L CA -0.152 54.794 54.840 0.177 0.000 0.809 19 L CB 1.083 43.172 42.059 0.051 0.000 1.124 19 L HN -0.332 8.061 8.230 0.271 0.000 0.456 20 A N 0.878 123.682 122.820 -0.027 0.000 2.323 20 A HA 0.262 4.553 4.320 -0.047 0.000 0.305 20 A C -0.843 176.643 177.584 -0.163 0.000 1.275 20 A CA -1.754 50.242 52.037 -0.068 0.000 0.804 20 A CB 1.223 20.199 19.000 -0.041 0.000 1.152 20 A HN 0.366 8.369 8.150 -0.056 0.114 0.487 21 c N 6.217 124.725 118.600 -0.152 0.000 2.551 21 c HA -0.283 4.256 4.570 -0.253 -0.121 0.400 21 c C -0.417 173.496 174.090 -0.296 0.000 1.460 21 c CA 0.465 56.665 56.329 -0.215 0.000 1.447 21 c CB -1.545 40.890 42.510 -0.125 0.000 2.401 21 c HN 0.484 8.652 8.230 -0.104 0.000 0.623 22 R N 7.757 127.923 120.500 -0.556 0.000 2.298 22 R HA 0.103 4.257 4.340 -0.310 0.000 0.310 22 R C 0.907 176.988 176.300 -0.365 0.000 1.068 22 R CA -0.502 55.285 56.100 -0.521 0.000 0.957 22 R CB 0.979 30.732 30.300 -0.911 0.000 1.003 22 R HN 0.654 8.335 8.270 -0.814 0.101 0.454 23 S N 3.001 118.593 115.700 -0.180 0.000 2.442 23 S HA -0.297 4.123 4.470 -0.083 0.000 0.236 23 S C -0.316 174.260 174.600 -0.039 0.000 1.007 23 S CA 3.010 61.156 58.200 -0.089 0.000 0.965 23 S CB 0.162 63.330 63.200 -0.054 0.000 0.773 23 S HN 0.466 8.685 8.310 -0.152 0.000 0.504 24 D N -0.791 119.592 120.400 -0.028 0.000 2.600 24 D HA -0.007 4.673 4.640 0.067 0.000 0.226 24 D C 0.321 176.753 176.300 0.219 0.000 1.119 24 D CA 0.289 54.340 54.000 0.086 0.000 1.051 24 D CB -2.082 38.787 40.800 0.115 0.000 1.106 24 D HN -0.298 7.975 8.370 -0.086 0.045 0.491 25 G N 0.634 109.538 108.800 0.174 0.000 2.205 25 G HA2 -0.322 3.740 3.960 0.171 0.000 0.180 25 G HA3 -0.322 3.905 3.960 0.446 0.000 0.180 25 G C -0.420 174.632 174.900 0.252 0.000 1.004 25 G CA -0.307 44.958 45.100 0.274 0.000 0.670 25 G HN -0.019 8.284 8.290 0.094 0.044 0.496 26 K N -2.635 117.823 120.400 0.097 0.000 3.419 26 K HA -0.474 3.865 4.320 -0.048 -0.049 0.272 26 K C -1.781 174.884 176.600 0.108 0.000 0.973 26 K CA 1.108 57.415 56.287 0.033 0.000 0.749 26 K CB -2.335 30.197 32.500 0.054 0.000 1.403 26 K HN -0.344 7.754 8.250 0.034 0.172 0.456 27 Y N -6.979 113.344 120.300 0.039 0.000 2.457 27 Y HA 0.587 5.326 4.550 0.049 -0.160 0.343 27 Y C -1.241 174.631 175.900 -0.047 0.000 0.994 27 Y CA -3.483 54.647 58.100 0.049 0.000 1.031 27 Y CB 2.228 40.798 38.460 0.184 0.000 1.246 27 Y HN -0.467 7.552 8.280 -0.434 0.000 0.449 28 c N 5.050 123.652 118.600 0.004 0.000 2.514 28 c HA 0.003 4.574 4.570 -0.222 -0.134 0.392 28 c C -1.456 172.493 174.090 -0.233 0.000 1.294 28 c CA 1.016 57.260 56.329 -0.142 0.000 1.957 28 c CB -1.622 40.839 42.510 -0.082 0.000 2.541 28 c HN 0.335 8.681 8.230 0.092 -0.061 0.569 29 A N 3.967 126.607 122.820 -0.300 0.000 2.429 29 A HA 0.410 4.225 4.320 -0.842 0.000 0.289 29 A C -1.581 175.838 177.584 -0.275 0.000 1.043 29 A CA -0.680 51.058 52.037 -0.499 0.000 0.722 29 A CB 2.390 21.188 19.000 -0.338 0.000 1.243 29 A HN -0.143 7.793 8.150 -0.250 0.063 0.415 30 W N 2.819 124.076 121.300 -0.071 0.000 2.129 30 W HA 0.389 5.174 4.660 -0.005 -0.129 0.349 30 W C -0.676 175.833 176.519 -0.015 0.000 1.279 30 W CA -2.755 54.579 57.345 -0.018 0.000 1.306 30 W CB 0.296 29.762 29.460 0.009 0.000 1.140 30 W HN 0.012 7.567 8.180 -1.042 0.000 0.613 31 D N -0.977 119.645 120.400 0.370 0.000 2.280 31 D HA -0.020 4.747 4.640 0.213 0.000 0.243 31 D C 0.267 176.707 176.300 0.233 0.000 1.129 31 D CA -0.025 54.122 54.000 0.244 0.000 0.848 31 D CB 0.346 41.230 40.800 0.140 0.000 1.107 31 D HN -0.033 8.530 8.370 0.322 0.000 0.471 32 G N 1.910 110.854 108.800 0.241 0.000 2.220 32 G HA2 -0.171 3.855 3.960 0.110 0.000 0.221 32 G HA3 -0.171 3.823 3.960 0.058 0.000 0.221 32 G C -1.739 173.298 174.900 0.228 0.000 2.189 32 G CA -0.475 44.716 45.100 0.151 0.000 1.153 32 G HN 0.209 8.648 8.290 0.249 0.000 0.621 33 T N -0.514 114.175 114.554 0.225 0.000 2.865 33 T HA 0.625 5.146 4.350 0.286 0.000 0.294 33 T C -1.072 173.808 174.700 0.300 0.000 1.119 33 T CA -1.112 61.144 62.100 0.261 0.000 1.007 33 T CB 2.477 71.484 68.868 0.231 0.000 1.225 33 T HN -0.477 7.877 8.240 0.191 0.000 0.515 34 F N 0.000 120.001 119.950 0.084 0.000 2.286 34 F HA 0.000 4.558 4.527 0.051 0.000 0.279 34 F CA 0.000 58.034 58.000 0.057 0.000 1.383 34 F CB 0.000 39.027 39.000 0.045 0.000 1.145 34 F HN 0.000 8.485 8.300 0.308 0.000 0.574