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 1bl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEAVKFLTNE TREREVFDRL GMIYTVGYSV C 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 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 1 S C 0.000 174.568 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 E N 2.451 122.638 120.200 -0.022 0.000 2.110 2 E HA -0.280 4.082 4.350 0.020 0.000 0.193 2 E C 1.471 178.030 176.600 -0.068 0.000 0.988 2 E CA 2.835 59.243 56.400 0.012 0.000 0.804 2 E CB -0.708 29.036 29.700 0.074 0.000 0.745 2 E HN 0.580 8.936 8.360 -0.006 0.000 0.458 3 A N 0.018 122.757 122.820 -0.135 0.000 1.908 3 A HA -0.175 3.844 4.320 -0.502 0.000 0.218 3 A C 2.111 179.263 177.584 -0.721 0.000 1.181 3 A CA 2.623 54.418 52.037 -0.403 0.000 0.627 3 A CB -0.814 18.098 19.000 -0.146 0.000 0.818 3 A HN 0.251 8.364 8.150 -0.062 0.000 0.445 4 V N -1.679 118.007 119.914 -0.379 0.000 2.427 4 V HA -0.461 3.472 4.120 -0.312 0.000 0.248 4 V C 1.662 177.576 176.094 -0.300 0.000 1.051 4 V CA 3.327 65.447 62.300 -0.300 0.000 1.048 4 V CB -0.291 31.437 31.823 -0.158 0.000 0.666 4 V HN -0.390 7.654 8.190 -0.244 0.000 0.456 5 K N 0.020 120.272 120.400 -0.247 0.000 2.009 5 K HA -0.284 3.991 4.320 -0.075 0.000 0.210 5 K C 2.549 179.115 176.600 -0.055 0.000 1.049 5 K CA 3.224 59.445 56.287 -0.109 0.000 0.929 5 K CB -0.058 32.428 32.500 -0.024 0.000 0.714 5 K HN -0.544 7.566 8.250 -0.235 0.000 0.440 6 F N -3.474 116.479 119.950 0.006 0.000 2.216 6 F HA -0.104 4.553 4.527 0.007 -0.126 0.300 6 F C 1.718 177.524 175.800 0.010 0.000 1.085 6 F CA 1.675 59.679 58.000 0.007 0.000 1.326 6 F CB -1.095 37.909 39.000 0.008 0.000 1.027 6 F HN -0.883 7.277 8.300 -0.233 0.000 0.497 7 L N -0.165 120.971 121.223 -0.144 0.000 2.056 7 L HA -0.327 4.065 4.340 0.085 0.000 0.207 7 L C 2.376 179.236 176.870 -0.017 0.000 1.078 7 L CA 2.308 57.120 54.840 -0.046 0.000 0.749 7 L CB -0.319 41.649 42.059 -0.151 0.000 0.901 7 L HN -0.727 7.145 8.230 -0.598 0.000 0.433 8 T N -3.612 110.914 114.554 -0.047 0.000 2.867 8 T HA -0.320 4.023 4.350 -0.012 0.000 0.268 8 T C 1.723 176.430 174.700 0.012 0.000 1.057 8 T CA 3.004 65.093 62.100 -0.018 0.000 1.136 8 T CB -0.161 68.688 68.868 -0.032 0.000 0.874 8 T HN -0.119 8.061 8.240 -0.101 0.000 0.466 9 N N 1.531 120.251 118.700 0.033 0.000 2.062 9 N HA -0.161 4.599 4.740 0.034 0.000 0.191 9 N C 0.421 175.961 175.510 0.050 0.000 1.042 9 N CA 2.692 55.770 53.050 0.047 0.000 0.845 9 N CB 0.383 38.912 38.487 0.069 0.000 1.024 9 N HN -0.586 7.815 8.380 0.035 0.000 0.424 10 E N -0.766 119.476 120.200 0.070 0.000 2.070 10 E HA 0.257 4.635 4.350 0.048 0.000 0.261 10 E C -0.584 176.053 176.600 0.062 0.000 0.926 10 E CA -1.528 54.910 56.400 0.064 0.000 0.760 10 E CB -0.272 29.473 29.700 0.074 0.000 1.133 10 E HN -0.583 7.834 8.360 0.095 0.000 0.420 11 T N 4.357 118.937 114.554 0.044 0.000 3.766 11 T HA 0.220 4.682 4.350 0.045 -0.084 0.327 11 T C -0.031 174.697 174.700 0.047 0.000 1.595 11 T CA -0.845 61.280 62.100 0.041 0.000 1.204 11 T CB -0.504 68.381 68.868 0.028 0.000 1.245 11 T HN 0.423 8.685 8.240 0.037 0.000 0.875 12 R N 2.745 123.280 120.500 0.058 0.000 2.123 12 R HA 0.263 4.629 4.340 0.043 0.000 0.209 12 R C 1.397 177.745 176.300 0.080 0.000 1.078 12 R CA 1.154 57.287 56.100 0.056 0.000 1.028 12 R CB 0.772 31.102 30.300 0.050 0.000 0.939 12 R HN -0.640 7.615 8.270 0.067 0.055 0.463 13 E N -0.260 120.007 120.200 0.112 0.000 2.086 13 E HA -0.381 4.108 4.350 0.231 0.000 0.200 13 E C 1.674 178.410 176.600 0.227 0.000 1.012 13 E CA 2.824 59.337 56.400 0.189 0.000 0.812 13 E CB -1.792 28.009 29.700 0.169 0.000 0.743 13 E HN 0.494 8.913 8.360 0.100 0.000 0.453 14 R N -0.895 119.685 120.500 0.133 0.000 2.120 14 R HA -0.286 4.140 4.340 0.142 0.000 0.234 14 R C 2.387 178.750 176.300 0.105 0.000 1.123 14 R CA 2.529 58.698 56.100 0.114 0.000 0.975 14 R CB -1.165 29.170 30.300 0.059 0.000 0.866 14 R HN 0.249 8.576 8.270 0.096 0.000 0.446 15 E N -0.523 119.721 120.200 0.075 0.000 2.072 15 E HA -0.195 4.177 4.350 0.037 0.000 0.190 15 E C 2.583 179.195 176.600 0.020 0.000 0.982 15 E CA 2.581 59.005 56.400 0.041 0.000 0.803 15 E CB -0.255 29.460 29.700 0.024 0.000 0.755 15 E HN -0.560 7.845 8.360 0.074 0.000 0.453 16 V N -2.004 117.914 119.914 0.007 0.000 2.358 16 V HA -0.292 3.766 4.120 -0.103 0.000 0.246 16 V C 0.759 176.743 176.094 -0.182 0.000 1.047 16 V CA 3.028 65.268 62.300 -0.100 0.000 1.035 16 V CB -0.585 31.150 31.823 -0.147 0.000 0.658 16 V HN -0.353 7.864 8.190 0.044 0.000 0.452 17 F N -3.075 116.869 119.950 -0.010 0.000 2.407 17 F HA -0.224 4.294 4.527 -0.015 0.000 0.299 17 F C 1.405 177.199 175.800 -0.010 0.000 1.097 17 F CA 2.884 60.880 58.000 -0.006 0.000 1.422 17 F CB -0.134 38.874 39.000 0.013 0.000 1.067 17 F HN -0.668 7.754 8.300 0.204 0.000 0.539 18 D N -0.891 119.581 120.400 0.120 0.000 2.123 18 D HA -0.206 4.477 4.640 0.072 0.000 0.196 18 D C 0.685 176.989 176.300 0.007 0.000 0.992 18 D CA 2.504 56.539 54.000 0.057 0.000 0.833 18 D CB 0.419 41.244 40.800 0.041 0.000 0.954 18 D HN -0.663 7.649 8.370 0.116 0.127 0.455 19 R N 0.072 120.548 120.500 -0.039 0.000 2.608 19 R HA 0.045 4.345 4.340 -0.066 0.000 0.277 19 R C 0.726 176.929 176.300 -0.161 0.000 1.341 19 R CA -1.066 54.982 56.100 -0.087 0.000 1.199 19 R CB -1.360 28.882 30.300 -0.096 0.000 1.156 19 R HN -0.673 7.574 8.270 -0.039 0.000 0.558 20 L N 1.335 122.473 121.223 -0.141 0.000 2.141 20 L HA -0.117 4.089 4.340 -0.224 0.000 0.209 20 L C 1.467 177.927 176.870 -0.682 0.000 1.094 20 L CA 2.386 57.083 54.840 -0.239 0.000 0.763 20 L CB -0.424 41.636 42.059 0.002 0.000 0.908 20 L HN -0.779 7.407 8.230 -0.072 0.000 0.437 21 G N -0.570 107.950 108.800 -0.467 0.000 2.459 21 G HA2 -0.337 3.245 3.960 -0.630 0.000 0.217 21 G HA3 -0.337 3.474 3.960 -0.247 0.000 0.217 21 G C 0.445 175.074 174.900 -0.451 0.000 1.183 21 G CA 1.712 46.520 45.100 -0.486 0.000 0.776 21 G HN 0.185 8.322 8.290 -0.254 0.000 0.552 22 M N 0.859 120.274 119.600 -0.308 0.000 3.561 22 M HA 0.017 4.382 4.480 -0.192 0.000 0.230 22 M C -1.656 174.476 176.300 -0.280 0.000 1.387 22 M CA 0.370 55.531 55.300 -0.230 0.000 1.570 22 M CB -0.896 31.615 32.600 -0.149 0.000 1.057 22 M HN -0.235 7.895 8.290 -0.265 0.000 0.607 23 I N -1.519 118.844 120.570 -0.345 0.000 3.540 23 I HA 0.026 4.021 4.170 -0.292 0.000 0.266 23 I C -0.524 175.482 176.117 -0.184 0.000 1.045 23 I CA 1.326 62.409 61.300 -0.361 0.000 1.433 23 I CB 2.286 39.907 38.000 -0.633 0.000 2.017 23 I HN -0.523 7.402 8.210 -0.380 0.057 0.356 24 Y N -0.374 119.877 120.300 -0.080 0.000 2.352 24 Y HA -0.121 4.449 4.550 0.032 0.000 0.292 24 Y C 1.559 177.478 175.900 0.031 0.000 1.136 24 Y CA 1.567 59.668 58.100 0.002 0.000 1.227 24 Y CB -1.449 37.021 38.460 0.018 0.000 0.991 24 Y HN -0.488 7.490 8.280 -0.503 0.000 0.545 25 T N 2.919 117.575 114.554 0.170 0.000 2.777 25 T HA -0.302 4.193 4.350 0.242 0.000 0.266 25 T C 1.951 176.723 174.700 0.121 0.000 1.040 25 T CA 4.557 66.751 62.100 0.155 0.000 1.141 25 T CB -0.524 68.379 68.868 0.058 0.000 0.868 25 T HN -0.645 7.535 8.240 -0.100 0.000 0.444 26 V N 1.152 121.090 119.914 0.040 0.000 2.261 26 V HA -0.408 3.728 4.120 0.028 0.000 0.246 26 V C 2.116 178.245 176.094 0.058 0.000 1.047 26 V CA 3.596 65.910 62.300 0.025 0.000 1.015 26 V CB -0.947 30.858 31.823 -0.030 0.000 0.642 26 V HN -0.332 7.848 8.190 -0.017 0.000 0.446 27 G N -1.172 107.675 108.800 0.078 0.000 2.446 27 G HA2 -0.313 3.688 3.960 0.067 0.000 0.217 27 G HA3 -0.313 3.721 3.960 0.122 0.000 0.217 27 G C 0.821 175.801 174.900 0.134 0.000 1.168 27 G CA 1.959 47.120 45.100 0.102 0.000 0.771 27 G HN -0.466 7.861 8.290 0.061 0.000 0.551 28 Y N 1.327 121.663 120.300 0.060 0.000 2.207 28 Y HA -0.283 4.293 4.550 0.042 0.000 0.287 28 Y C 2.259 178.179 175.900 0.033 0.000 1.156 28 Y CA 2.138 60.268 58.100 0.049 0.000 1.182 28 Y CB 0.393 38.891 38.460 0.064 0.000 0.979 28 Y HN -0.366 8.096 8.280 0.303 0.000 0.521 29 S N -1.467 114.273 115.700 0.067 0.000 2.359 29 S HA -0.182 4.259 4.470 -0.049 0.000 0.224 29 S C 0.411 174.977 174.600 -0.056 0.000 1.035 29 S CA 2.686 60.879 58.200 -0.011 0.000 1.018 29 S CB 0.424 63.648 63.200 0.040 0.000 0.876 29 S HN -0.464 7.945 8.310 0.165 0.000 0.448 30 V N -0.383 119.514 119.914 -0.028 0.000 2.276 30 V HA 0.132 4.229 4.120 -0.039 0.000 0.249 30 V C -1.028 175.038 176.094 -0.048 0.000 1.160 30 V CA -0.865 61.416 62.300 -0.032 0.000 1.042 30 V CB -2.219 29.599 31.823 -0.009 0.000 1.224 30 V HN -0.685 7.507 8.190 0.003 0.000 0.496 31 C N 0.000 119.250 119.300 -0.084 0.000 2.653 31 C HA 0.000 4.428 4.460 -0.054 0.000 0.325 31 C CA 0.000 58.964 59.018 -0.090 0.000 1.963 31 C CB 0.000 27.640 27.740 -0.166 0.000 2.134 31 C HN 0.000 8.175 8.230 -0.091 0.000 0.568