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 2e3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASFSS QWVTPNDSLc AAHcIARRYR GGYcNGKRVc VcR 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 A HA 0.000 4.380 4.320 0.100 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.105 52.037 0.114 0.000 0.836 1 A CB 0.000 19.134 19.000 0.224 0.000 0.831 2 T N 1.864 116.405 114.554 -0.021 0.000 2.908 2 T HA 0.015 4.350 4.350 -0.026 0.000 0.301 2 T C 1.031 175.652 174.700 -0.130 0.000 1.019 2 T CA 1.613 63.681 62.100 -0.054 0.000 1.152 2 T CB 0.197 69.044 68.868 -0.034 0.000 0.966 2 T HN 0.245 8.498 8.240 0.021 0.000 0.540 3 c N 6.138 124.689 118.600 -0.081 0.000 5.885 3 c HA -0.451 4.094 4.570 -0.041 0.000 0.328 3 c C 0.231 174.272 174.090 -0.081 0.000 2.433 3 c CA 2.436 58.716 56.329 -0.081 0.000 2.197 3 c CB -1.113 41.333 42.510 -0.106 0.000 3.236 3 c HN 0.673 8.876 8.230 -0.046 0.000 0.260 4 D N 3.907 124.194 120.400 -0.189 0.000 2.801 4 D HA 0.028 4.676 4.640 0.014 0.000 0.232 4 D C -1.123 175.206 176.300 0.047 0.000 1.128 4 D CA 0.275 54.214 54.000 -0.101 0.000 1.003 4 D CB -0.567 40.012 40.800 -0.369 0.000 1.110 4 D HN -0.017 8.077 8.370 -0.333 0.077 0.477 5 L N 2.149 123.406 121.223 0.056 0.000 2.322 5 L HA 0.251 4.644 4.340 0.089 0.000 0.279 5 L C -0.288 176.624 176.870 0.070 0.000 1.036 5 L CA -0.693 54.188 54.840 0.068 0.000 0.807 5 L CB 2.075 44.154 42.059 0.032 0.000 1.226 5 L HN -0.544 7.633 8.230 0.034 0.073 0.433 6 A N 4.729 127.584 122.820 0.058 0.000 5.585 6 A HA -0.350 3.973 4.320 0.004 0.000 0.295 6 A C -0.262 177.283 177.584 -0.066 0.000 1.985 6 A CA 1.242 53.281 52.037 0.004 0.000 0.716 6 A CB -1.140 17.855 19.000 -0.010 0.000 1.237 6 A HN 0.057 8.249 8.150 0.072 0.000 0.371 7 S N 3.621 119.244 115.700 -0.128 0.000 2.686 7 S HA 0.102 4.269 4.470 -0.504 0.000 0.324 7 S C -0.845 173.635 174.600 -0.200 0.000 1.172 7 S CA 0.329 58.361 58.200 -0.281 0.000 1.127 7 S CB -1.370 61.715 63.200 -0.193 0.000 1.338 7 S HN -0.078 8.182 8.310 -0.083 0.000 0.547 8 F N 3.916 123.881 119.950 0.026 0.000 2.607 8 F HA -0.041 4.494 4.527 0.013 0.000 0.374 8 F C 0.311 176.124 175.800 0.021 0.000 1.104 8 F CA -0.098 57.916 58.000 0.023 0.000 1.296 8 F CB 0.343 39.366 39.000 0.037 0.000 1.085 8 F HN -0.590 7.218 8.300 -0.820 0.000 0.584 9 S N 0.113 115.956 115.700 0.239 0.000 2.565 9 S HA -0.029 4.559 4.470 0.197 0.000 0.207 9 S C -0.564 174.108 174.600 0.119 0.000 0.769 9 S CA -0.171 58.126 58.200 0.161 0.000 0.945 9 S CB -0.550 62.702 63.200 0.088 0.000 1.653 9 S HN -0.007 8.428 8.310 0.208 0.000 0.509 10 S N 3.179 118.954 115.700 0.125 0.000 2.546 10 S HA -0.077 4.450 4.470 0.095 0.000 0.290 10 S C 0.768 175.447 174.600 0.131 0.000 1.290 10 S CA 1.022 59.289 58.200 0.111 0.000 1.069 10 S CB 0.537 63.800 63.200 0.106 0.000 0.846 10 S HN -0.205 8.193 8.310 0.148 0.000 0.495 11 Q N 5.098 124.980 119.800 0.137 0.000 2.945 11 Q HA 0.007 4.431 4.340 0.140 0.000 0.323 11 Q C -1.152 175.035 176.000 0.313 0.000 1.188 11 Q CA 0.006 55.906 55.803 0.161 0.000 0.929 11 Q CB -1.087 27.713 28.738 0.104 0.000 1.531 11 Q HN 0.606 8.942 8.270 0.110 0.000 0.444 12 W N 0.014 121.314 121.300 -0.001 0.000 2.882 12 W HA 0.135 4.791 4.660 -0.006 0.000 0.435 12 W C -1.674 174.839 176.519 -0.009 0.000 0.998 12 W CA -0.601 56.740 57.345 -0.007 0.000 1.293 12 W CB 2.034 31.486 29.460 -0.013 0.000 1.425 12 W HN -0.163 8.062 8.180 0.240 0.098 0.633 13 V N 0.396 119.908 119.914 -0.670 0.000 2.572 13 V HA 0.091 3.956 4.120 -0.425 0.000 0.291 13 V C -0.125 175.851 176.094 -0.196 0.000 1.039 13 V CA 0.230 62.221 62.300 -0.516 0.000 1.055 13 V CB 0.447 31.859 31.823 -0.686 0.000 0.969 13 V HN 0.062 7.253 8.190 -1.665 0.000 0.482 14 T N 2.704 117.174 114.554 -0.141 0.000 2.928 14 T HA 0.103 4.417 4.350 -0.059 0.000 0.305 14 T C -0.512 174.146 174.700 -0.070 0.000 1.035 14 T CA -2.335 59.713 62.100 -0.087 0.000 1.145 14 T CB 0.054 68.866 68.868 -0.092 0.000 0.963 14 T HN 0.014 8.157 8.240 -0.162 0.000 0.545 15 P HA -0.132 4.294 4.420 0.010 0.000 0.216 15 P C -0.942 176.409 177.300 0.086 0.000 1.153 15 P CA 1.388 64.504 63.100 0.027 0.000 0.848 15 P CB 0.257 31.952 31.700 -0.009 0.000 0.787 16 N N -6.737 111.991 118.700 0.047 0.000 2.700 16 N HA -0.378 4.334 4.740 -0.045 0.000 0.265 16 N C 0.270 175.787 175.510 0.011 0.000 0.975 16 N CA 0.401 53.447 53.050 -0.007 0.000 0.800 16 N CB -1.136 37.322 38.487 -0.049 0.000 0.908 16 N HN -0.028 8.354 8.380 0.003 0.000 0.551 17 D N -2.607 117.810 120.400 0.028 0.000 2.203 17 D HA -0.410 4.315 4.640 0.040 -0.062 0.199 17 D C 1.439 177.688 176.300 -0.085 0.000 0.997 17 D CA 3.023 56.983 54.000 -0.067 0.000 0.863 17 D CB -0.619 39.929 40.800 -0.420 0.000 0.928 17 D HN 0.553 8.993 8.370 0.117 0.000 0.458 18 S N -0.925 114.712 115.700 -0.105 0.000 2.420 18 S HA -0.213 4.208 4.470 -0.082 0.000 0.237 18 S C 0.881 175.458 174.600 -0.037 0.000 1.023 18 S CA 2.660 60.815 58.200 -0.075 0.000 0.991 18 S CB -0.187 62.968 63.200 -0.075 0.000 0.792 18 S HN 0.136 8.345 8.310 -0.129 0.024 0.488 19 L N -1.891 119.317 121.223 -0.025 0.000 2.641 19 L HA 0.210 4.550 4.340 0.001 0.000 0.207 19 L C 1.371 178.255 176.870 0.023 0.000 1.049 19 L CA 1.171 56.007 54.840 -0.007 0.000 0.866 19 L CB 0.853 42.895 42.059 -0.027 0.000 1.264 19 L HN -0.099 7.953 8.230 -0.031 0.160 0.483 20 c N 0.495 119.107 118.600 0.019 0.000 2.432 20 c HA -0.429 4.171 4.570 0.050 0.000 0.277 20 c C 1.744 175.883 174.090 0.082 0.000 1.249 20 c CA 3.785 60.142 56.329 0.047 0.000 1.725 20 c CB -1.628 40.902 42.510 0.033 0.000 2.028 20 c HN 0.620 8.893 8.230 0.003 -0.042 0.477 21 A N 0.084 122.940 122.820 0.059 0.000 1.930 21 A HA -0.274 4.158 4.320 0.071 -0.070 0.217 21 A C 1.621 179.241 177.584 0.060 0.000 1.175 21 A CA 2.776 54.848 52.037 0.058 0.000 0.627 21 A CB -0.750 18.265 19.000 0.026 0.000 0.815 21 A HN -0.672 7.394 8.150 0.040 0.108 0.443 22 A N -1.265 121.586 122.820 0.051 0.000 1.908 22 A HA -0.429 3.912 4.320 0.034 0.000 0.218 22 A C 1.417 179.058 177.584 0.095 0.000 1.181 22 A CA 3.108 55.178 52.037 0.054 0.000 0.627 22 A CB -0.890 18.134 19.000 0.039 0.000 0.818 22 A HN -0.424 7.736 8.150 0.036 0.012 0.445 23 H N -1.062 118.021 119.070 0.022 0.000 2.389 23 H HA -0.228 4.347 4.556 0.031 0.000 0.299 23 H C 2.192 177.566 175.328 0.077 0.000 1.081 23 H CA 3.574 59.643 56.048 0.035 0.000 1.345 23 H CB 0.011 29.784 29.762 0.019 0.000 1.393 23 H HN -0.451 7.938 8.280 0.192 0.006 0.520 24 c N -1.333 117.310 118.600 0.073 0.000 2.429 24 c HA -0.296 4.349 4.570 0.125 0.000 0.277 24 c C 2.393 176.575 174.090 0.154 0.000 1.262 24 c CA 3.920 60.320 56.329 0.118 0.000 1.733 24 c CB -1.864 40.709 42.510 0.105 0.000 2.010 24 c HN -0.444 7.762 8.230 0.128 0.101 0.483 25 I N -0.302 120.314 120.570 0.075 0.000 2.335 25 I HA -0.399 4.059 4.170 0.045 -0.261 0.251 25 I C 2.411 178.519 176.117 -0.015 0.000 1.129 25 I CA 3.901 65.221 61.300 0.034 0.000 1.402 25 I CB -0.398 37.615 38.000 0.022 0.000 1.069 25 I HN 0.148 8.322 8.210 0.069 0.077 0.424 26 A N -1.975 120.820 122.820 -0.041 0.000 2.019 26 A HA -0.221 4.071 4.320 -0.047 0.000 0.219 26 A C 0.713 178.237 177.584 -0.100 0.000 1.164 26 A CA 1.964 53.955 52.037 -0.076 0.000 0.644 26 A CB -0.481 18.452 19.000 -0.111 0.000 0.805 26 A HN 0.163 8.160 8.150 -0.038 0.130 0.449 27 R N -1.835 118.607 120.500 -0.096 0.000 2.791 27 R HA 0.134 4.388 4.340 -0.144 0.000 0.357 27 R C -0.508 175.553 176.300 -0.399 0.000 1.173 27 R CA -0.933 55.077 56.100 -0.150 0.000 1.060 27 R CB -0.194 30.110 30.300 0.006 0.000 1.406 27 R HN -0.555 7.536 8.270 -0.043 0.153 0.580 28 R N -5.730 114.613 120.500 -0.261 0.000 3.770 28 R HA -0.446 3.799 4.340 -0.158 0.000 0.305 28 R C -0.898 175.198 176.300 -0.340 0.000 1.184 28 R CA 1.394 57.326 56.100 -0.281 0.000 0.823 28 R CB -3.181 26.939 30.300 -0.300 0.000 1.285 28 R HN -0.418 7.681 8.270 -0.153 0.079 0.499 29 Y N -4.381 115.900 120.300 -0.032 0.000 2.453 29 Y HA 0.090 4.633 4.550 -0.011 0.000 0.326 29 Y C 0.608 176.503 175.900 -0.009 0.000 1.186 29 Y CA -0.798 57.291 58.100 -0.017 0.000 1.200 29 Y CB 1.265 39.715 38.460 -0.017 0.000 1.247 29 Y HN -0.323 7.827 8.280 -0.030 0.112 0.482 30 R N 1.259 121.868 120.500 0.181 0.000 2.057 30 R HA -0.164 4.218 4.340 0.071 0.000 0.229 30 R C -0.145 176.212 176.300 0.095 0.000 1.136 30 R CA 0.938 57.100 56.100 0.102 0.000 0.952 30 R CB 0.370 30.721 30.300 0.085 0.000 0.848 30 R HN -0.065 8.217 8.270 0.224 0.123 0.430 31 G N -7.014 101.850 108.800 0.107 0.000 2.308 31 G HA2 -0.055 3.955 3.960 0.084 0.000 0.288 31 G HA3 -0.055 3.950 3.960 0.075 0.000 0.288 31 G C -0.877 174.076 174.900 0.088 0.000 1.722 31 G CA -0.848 44.304 45.100 0.087 0.000 0.924 31 G HN -0.868 7.388 8.290 0.122 0.107 0.732 32 G N 2.919 111.764 108.800 0.075 0.000 2.679 32 G HA2 -0.169 3.967 3.960 0.033 0.000 0.214 32 G HA3 -0.169 3.820 3.960 0.047 0.000 0.214 32 G C -0.889 174.102 174.900 0.152 0.000 1.315 32 G CA 0.305 45.446 45.100 0.069 0.000 0.836 32 G HN -0.190 8.140 8.290 0.068 0.000 0.580 33 Y N -0.558 119.736 120.300 -0.010 0.000 3.168 33 Y HA -0.428 4.245 4.550 -0.029 -0.139 0.207 33 Y C -1.635 174.265 175.900 -0.000 0.000 1.280 33 Y CA 0.190 58.282 58.100 -0.013 0.000 1.235 33 Y CB -2.658 35.797 38.460 -0.009 0.000 1.370 33 Y HN -0.510 7.873 8.280 0.172 0.000 0.537 34 c N -0.337 118.236 118.600 -0.045 0.000 1.217 34 c HA -0.428 4.175 4.570 -0.013 -0.041 0.190 34 c C -0.823 173.226 174.090 -0.067 0.000 0.580 34 c CA 0.048 56.330 56.329 -0.079 0.000 3.041 34 c CB -0.697 41.717 42.510 -0.160 0.000 2.244 34 c HN -0.251 7.989 8.230 0.026 0.006 0.545 35 N N 8.792 127.482 118.700 -0.017 0.000 2.383 35 N HA 0.017 4.751 4.740 -0.009 0.000 0.288 35 N C 1.391 176.890 175.510 -0.018 0.000 1.320 35 N CA 0.193 53.236 53.050 -0.011 0.000 0.941 35 N CB 1.010 39.498 38.487 0.000 0.000 1.078 35 N HN 0.339 8.610 8.380 0.006 0.113 0.509 36 G N -1.580 107.214 108.800 -0.010 0.000 2.418 36 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.217 36 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.217 36 G C 0.361 175.252 174.900 -0.017 0.000 1.158 36 G CA 1.702 46.795 45.100 -0.013 0.000 0.771 36 G HN 0.366 8.653 8.290 -0.005 0.000 0.545 37 K N -0.381 120.010 120.400 -0.015 0.000 2.005 37 K HA -0.069 4.232 4.320 -0.032 0.000 0.214 37 K C -0.371 176.220 176.600 -0.015 0.000 1.030 37 K CA 1.229 57.501 56.287 -0.025 0.000 0.955 37 K CB 0.268 32.747 32.500 -0.035 0.000 0.767 37 K HN 0.006 8.251 8.250 -0.009 0.000 0.446 38 R N -6.052 114.459 120.500 0.018 0.000 2.393 38 R HA 0.023 4.401 4.340 0.063 0.000 0.197 38 R C -1.723 174.723 176.300 0.244 0.000 0.593 38 R CA -0.273 55.882 56.100 0.092 0.000 0.811 38 R CB -0.404 29.933 30.300 0.062 0.000 1.409 38 R HN -0.299 7.985 8.270 0.024 0.000 0.507 39 V N -0.036 119.981 119.914 0.171 0.000 2.547 39 V HA 0.172 4.478 4.120 0.311 0.000 0.299 39 V C -0.365 175.779 176.094 0.084 0.000 1.040 39 V CA -1.964 60.457 62.300 0.201 0.000 0.913 39 V CB 2.530 34.464 31.823 0.185 0.000 0.992 39 V HN -0.551 7.694 8.190 0.092 0.000 0.449 40 c N 7.293 125.925 118.600 0.052 0.000 3.093 40 c HA 0.062 4.720 4.570 0.023 -0.074 0.515 40 c C 0.432 174.523 174.090 0.002 0.000 1.253 40 c CA -1.696 54.646 56.329 0.021 0.000 1.476 40 c CB -2.987 39.528 42.510 0.009 0.000 1.873 40 c HN 0.610 8.871 8.230 0.051 0.000 0.632 41 V N 4.135 124.045 119.914 -0.006 0.000 2.585 41 V HA -0.186 3.899 4.120 -0.058 0.000 0.296 41 V C -0.472 175.555 176.094 -0.112 0.000 1.035 41 V CA 1.181 63.449 62.300 -0.054 0.000 1.084 41 V CB 1.045 32.842 31.823 -0.044 0.000 0.953 41 V HN -0.299 7.800 8.190 0.012 0.099 0.483 42 c N 6.446 124.906 118.600 -0.233 0.000 2.632 42 c HA -0.023 4.431 4.570 -0.194 0.000 0.415 42 c C -0.442 173.348 174.090 -0.501 0.000 1.332 42 c CA 0.961 57.050 56.329 -0.401 0.000 1.874 42 c CB -1.432 40.668 42.510 -0.683 0.000 2.596 42 c HN 0.400 8.491 8.230 -0.231 0.000 0.590 43 R N 0.000 120.393 120.500 -0.179 0.000 2.786 43 R HA 0.000 4.417 4.340 0.128 0.000 0.208 43 R CA 0.000 56.126 56.100 0.043 0.000 0.921 43 R CB 0.000 30.311 30.300 0.018 0.000 0.687 43 R HN 0.000 8.228 8.270 -0.071 0.000 0.535