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 3oi5_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.862 176.870 -0.013 0.000 1.165 9 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 10 L N 2.503 123.717 121.223 -0.015 0.000 2.357 10 L HA 0.697 5.037 4.340 0.000 0.000 0.273 10 L C -0.678 176.183 176.870 -0.014 0.000 1.080 10 L CA -0.757 54.071 54.840 -0.019 0.000 0.803 10 L CB 1.478 43.522 42.059 -0.025 0.000 1.174 10 L HN 0.502 nan 8.230 nan 0.000 0.443 11 L N 0.673 121.887 121.223 -0.014 0.000 2.251 11 L HA 0.654 4.994 4.340 0.000 0.000 0.244 11 L C -0.079 176.798 176.870 0.010 0.000 1.095 11 L CA -0.456 54.385 54.840 0.003 0.000 0.910 11 L CB 2.299 44.361 42.059 0.005 0.000 1.516 11 L HN 0.839 nan 8.230 nan 0.000 0.429 12 E N -0.664 119.574 120.200 0.063 0.000 2.421 12 E HA 0.533 4.883 4.350 0.000 0.000 0.265 12 E C -1.610 175.092 176.600 0.170 0.000 0.990 12 E CA -0.562 55.913 56.400 0.126 0.000 0.874 12 E CB 2.122 31.959 29.700 0.228 0.000 1.646 12 E HN 0.436 nan 8.360 nan 0.000 0.451 13 C N 0.979 120.419 119.300 0.234 0.000 2.478 13 C HA 0.446 4.906 4.460 0.000 0.000 0.334 13 C C 0.050 175.204 174.990 0.273 0.000 1.106 13 C CA -0.575 58.567 59.018 0.208 0.000 1.363 13 C CB 0.744 28.529 27.740 0.074 0.000 1.941 13 C HN 0.621 nan 8.230 nan 0.000 0.436 14 T N 1.369 115.966 114.554 0.072 0.000 2.817 14 T HA 0.108 4.458 4.350 0.000 0.000 0.293 14 T C 0.939 175.551 174.700 -0.147 0.000 0.964 14 T CA 0.181 62.165 62.100 -0.194 0.000 1.085 14 T CB 0.470 69.154 68.868 -0.306 0.000 0.921 14 T HN 0.839 nan 8.240 nan 0.000 0.502 15 E N 3.707 123.731 120.200 -0.294 0.000 2.413 15 E HA -0.042 4.308 4.350 0.000 0.000 0.204 15 E C 0.404 176.811 176.600 -0.322 0.000 1.275 15 E CA -0.238 55.798 56.400 -0.606 0.000 1.090 15 E CB -1.479 28.032 29.700 -0.315 0.000 1.145 15 E HN 0.953 nan 8.360 nan 0.000 0.472 16 C N 0.564 119.731 119.300 -0.221 0.000 1.693 16 C HA -0.181 4.279 4.460 0.000 0.000 0.183 16 C C 0.656 175.589 174.990 -0.095 0.000 0.987 16 C CA 0.290 59.234 59.018 -0.124 0.000 3.272 16 C CB -1.234 26.450 27.740 -0.094 0.000 1.886 16 C HN 0.724 nan 8.230 nan 0.000 0.195 17 K N 0.502 120.860 120.400 -0.070 0.000 3.510 17 K HA -0.162 4.158 4.320 0.000 0.000 0.280 17 K C 0.665 177.233 176.600 -0.054 0.000 1.307 17 K CA 1.917 58.173 56.287 -0.051 0.000 0.955 17 K CB -0.928 31.546 32.500 -0.044 0.000 1.363 17 K HN 1.079 nan 8.250 nan 0.000 0.492 18 R N -0.619 119.835 120.500 -0.075 0.000 3.619 18 R HA 0.395 4.735 4.340 0.000 0.000 0.259 18 R C 1.182 177.421 176.300 -0.100 0.000 1.069 18 R CA -0.594 55.465 56.100 -0.068 0.000 0.900 18 R CB 0.296 30.562 30.300 -0.057 0.000 1.600 18 R HN 0.016 nan 8.270 nan 0.000 0.410 19 R N 1.359 121.806 120.500 -0.088 0.000 1.654 19 R HA 0.203 4.543 4.340 0.000 0.000 0.124 19 R C 0.478 176.611 176.300 -0.277 0.000 1.833 19 R CA 0.070 56.105 56.100 -0.110 0.000 1.809 19 R CB -1.154 29.149 30.300 0.006 0.000 1.113 19 R HN 0.738 nan 8.270 nan 0.000 0.531 20 N N -0.826 117.812 118.700 -0.104 0.000 5.757 20 N HA -0.301 4.439 4.740 0.000 0.000 0.379 20 N C -1.502 173.844 175.510 -0.273 0.000 0.970 20 N CA 1.374 54.409 53.050 -0.026 0.000 2.434 20 N CB -0.041 38.509 38.487 0.104 0.000 0.613 20 N HN 0.458 nan 8.380 nan 0.000 0.691 21 Y N -2.048 118.369 120.300 0.194 0.000 2.713 21 Y HA 0.540 5.090 4.550 0.000 0.000 0.335 21 Y C 0.400 176.385 175.900 0.142 0.000 1.222 21 Y CA -0.004 58.189 58.100 0.156 0.000 1.061 21 Y CB 1.222 39.731 38.460 0.081 0.000 1.314 21 Y HN 0.669 nan 8.280 nan 0.000 0.453 22 A N -0.234 122.713 122.820 0.211 0.000 1.780 22 A HA 0.464 4.784 4.320 0.000 0.000 0.208 22 A C 0.309 177.845 177.584 -0.081 0.000 1.761 22 A CA 0.654 52.650 52.037 -0.068 0.000 1.183 22 A CB -0.350 18.317 19.000 -0.554 0.000 1.162 22 A HN 1.531 nan 8.150 nan 0.000 0.472 23 T N -0.933 113.603 114.554 -0.030 0.000 0.561 23 T HA 0.031 4.381 4.350 0.000 0.000 0.771 23 T C -0.636 174.019 174.700 -0.075 0.000 0.992 23 T CA 1.096 63.173 62.100 -0.038 0.000 4.065 23 T CB -1.012 67.835 68.868 -0.036 0.000 2.296 23 T HN 0.800 nan 8.240 nan 0.000 0.396 24 E N 2.455 122.620 120.200 -0.058 0.000 1.958 24 E HA 0.689 5.039 4.350 0.000 0.000 0.166 24 E C -0.859 175.716 176.600 -0.042 0.000 1.340 24 E CA -0.617 55.745 56.400 -0.064 0.000 0.910 24 E CB 0.986 30.640 29.700 -0.077 0.000 2.030 24 E HN 1.045 nan 8.360 nan 0.000 0.534 25 K N 0.812 121.190 120.400 -0.037 0.000 2.582 25 K HA 0.530 4.850 4.320 0.000 0.000 0.259 25 K C -0.760 175.828 176.600 -0.020 0.000 0.973 25 K CA -0.799 55.472 56.287 -0.025 0.000 0.880 25 K CB 1.106 33.591 32.500 -0.025 0.000 1.310 25 K HN 0.121 nan 8.250 nan 0.000 0.443 26 N N 1.613 120.305 118.700 -0.013 0.000 2.448 26 N HA 0.321 5.061 4.740 0.000 0.000 0.274 26 N C -0.290 175.215 175.510 -0.008 0.000 1.239 26 N CA -0.722 52.323 53.050 -0.009 0.000 0.982 26 N CB 0.559 39.044 38.487 -0.003 0.000 1.199 26 N HN 0.480 nan 8.380 nan 0.000 0.576 27 K N 0.966 121.362 120.400 -0.006 0.000 3.010 27 K HA 0.245 4.565 4.320 0.000 0.000 0.211 27 K C 0.676 177.274 176.600 -0.003 0.000 1.146 27 K CA -0.376 55.908 56.287 -0.005 0.000 1.070 27 K CB 0.601 33.098 32.500 -0.005 0.000 0.908 27 K HN 0.522 nan 8.250 nan 0.000 0.463 28 R N 0.779 121.278 120.500 -0.002 0.000 2.567 28 R HA -0.401 3.939 4.340 0.000 0.000 0.270 28 R C 1.266 177.566 176.300 0.001 0.000 0.885 28 R CA 2.586 58.686 56.100 0.000 0.000 0.264 28 R CB -0.815 29.485 30.300 -0.000 0.000 0.580 28 R HN 0.346 nan 8.270 nan 0.000 0.235 29 N N 0.168 118.868 118.700 -0.000 0.000 2.006 29 N HA -0.136 4.604 4.740 0.000 0.000 0.187 29 N C 0.243 175.753 175.510 0.000 0.000 1.090 29 N CA 1.856 54.906 53.050 0.000 0.000 0.915 29 N CB -1.034 37.453 38.487 -0.001 0.000 1.053 29 N HN 0.678 nan 8.380 nan 0.000 0.505 30 T N 0.752 115.305 114.554 -0.001 0.000 2.591 30 T HA -0.020 4.330 4.350 0.000 0.000 0.245 30 T C -2.509 172.191 174.700 0.000 0.000 1.031 30 T CA -1.053 61.047 62.100 -0.001 0.000 1.187 30 T CB -0.533 68.334 68.868 -0.002 0.000 1.014 30 T HN 0.128 nan 8.240 nan 0.000 0.488 31 P HA -0.117 nan 4.420 nan 0.000 0.258 31 P C -0.227 177.074 177.300 0.003 0.000 1.102 31 P CA 0.841 63.943 63.100 0.002 0.000 0.757 31 P CB 0.025 31.727 31.700 0.003 0.000 0.681 32 N N 2.757 121.459 118.700 0.004 0.000 2.708 32 N HA 0.630 5.370 4.740 0.000 0.000 0.257 32 N C -1.604 173.910 175.510 0.007 0.000 1.373 32 N CA -0.524 52.529 53.050 0.005 0.000 0.843 32 N CB 1.366 39.855 38.487 0.004 0.000 1.503 32 N HN 0.111 nan 8.380 nan 0.000 0.504 33 K N 1.005 121.410 120.400 0.009 0.000 10.724 33 K HA -0.024 4.296 4.320 0.000 0.000 1.180 33 K C -0.665 175.943 176.600 0.013 0.000 1.836 33 K CA -0.310 55.983 56.287 0.011 0.000 0.720 33 K CB -0.805 31.701 32.500 0.009 0.000 1.294 33 K HN 0.800 nan 8.250 nan 0.000 0.450 34 L N -0.155 121.077 121.223 0.015 0.000 3.858 34 L HA -0.259 4.081 4.340 0.000 0.000 0.425 34 L C 0.487 177.369 176.870 0.021 0.000 1.177 34 L CA 1.200 56.051 54.840 0.018 0.000 0.943 34 L CB -0.776 41.292 42.059 0.015 0.000 1.861 34 L HN 0.649 nan 8.230 nan 0.000 0.985 35 E N 1.923 122.136 120.200 0.022 0.000 1.939 35 E HA 0.335 4.685 4.350 0.000 0.000 0.259 35 E C -0.188 176.432 176.600 0.033 0.000 1.259 35 E CA -0.087 56.326 56.400 0.022 0.000 0.971 35 E CB 0.096 29.806 29.700 0.017 0.000 1.055 35 E HN 0.422 nan 8.360 nan 0.000 0.420 36 L N 1.462 122.707 121.223 0.038 0.000 2.354 36 L HA 0.886 5.226 4.340 0.000 0.000 0.264 36 L C -0.525 176.382 176.870 0.061 0.000 1.008 36 L CA -1.344 53.531 54.840 0.057 0.000 0.819 36 L CB 2.040 44.132 42.059 0.056 0.000 1.339 36 L HN 0.206 nan 8.230 nan 0.000 0.420 37 R N 0.839 121.395 120.500 0.093 0.000 2.752 37 R HA 0.484 4.824 4.340 0.000 0.000 0.271 37 R C -1.667 174.738 176.300 0.176 0.000 1.026 37 R CA -0.830 55.328 56.100 0.097 0.000 0.901 37 R CB 1.923 32.257 30.300 0.056 0.000 1.243 37 R HN 0.765 nan 8.270 nan 0.000 0.463 38 K N 1.356 121.869 120.400 0.188 0.000 2.183 38 K HA 0.460 4.780 4.320 0.000 0.000 0.274 38 K C -1.645 175.203 176.600 0.413 0.000 1.009 38 K CA -0.413 56.039 56.287 0.275 0.000 0.888 38 K CB 0.870 33.472 32.500 0.170 0.000 1.078 38 K HN 0.536 nan 8.250 nan 0.000 0.459 39 Y N 2.569 123.090 120.300 0.368 0.000 2.609 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 39 Y C -1.563 174.365 175.900 0.048 0.000 1.129 39 Y CA -1.414 56.757 58.100 0.118 0.000 1.040 39 Y CB 1.109 39.413 38.460 -0.260 0.000 1.310 39 Y HN 0.732 nan 8.280 nan 0.000 0.460 40 C N 8.630 127.309 119.300 -1.036 0.000 2.369 40 C HA 0.742 5.202 4.460 0.000 0.000 0.358 40 C C -2.099 172.434 174.990 -0.762 0.000 1.274 40 C CA -1.524 56.917 59.018 -0.961 0.000 1.935 40 C CB 0.200 27.381 27.740 -0.933 0.000 2.431 40 C HN 0.761 nan 8.230 nan 0.000 0.545 41 P HA 0.279 nan 4.420 nan 0.000 0.332 41 P C 0.465 177.890 177.300 0.208 0.000 1.348 41 P CA 0.185 63.289 63.100 0.008 0.000 0.840 41 P CB 0.815 32.592 31.700 0.128 0.000 2.049 42 W N -1.750 119.515 121.300 -0.058 0.000 2.974 42 W HA 0.208 4.868 4.660 0.000 0.000 0.250 42 W C 0.039 176.537 176.519 -0.034 0.000 1.074 42 W CA -0.188 57.130 57.345 -0.046 0.000 1.410 42 W CB 0.616 30.064 29.460 -0.021 0.000 0.846 42 W HN -0.041 nan 8.180 nan 0.000 0.680 43 C N 3.820 123.199 119.300 0.131 0.000 2.669 43 C HA 0.190 4.650 4.460 0.000 0.000 0.380 43 C C 1.130 176.110 174.990 -0.016 0.000 1.145 43 C CA 0.841 59.865 59.018 0.011 0.000 1.349 43 C CB -2.217 25.531 27.740 0.013 0.000 1.941 43 C HN 0.512 nan 8.230 nan 0.000 0.559 44 R N 1.446 121.902 120.500 -0.073 0.000 3.993 44 R HA -0.167 4.173 4.340 0.000 0.000 0.314 44 R C -0.478 175.813 176.300 -0.015 0.000 0.247 44 R CA 1.556 57.618 56.100 -0.064 0.000 1.056 44 R CB -0.485 29.794 30.300 -0.036 0.000 0.989 44 R HN 0.605 nan 8.270 nan 0.000 0.564 45 K N 0.123 120.540 120.400 0.029 0.000 2.598 45 K HA 0.208 4.528 4.320 0.000 0.000 0.271 45 K C -1.549 175.152 176.600 0.167 0.000 0.947 45 K CA -0.393 55.939 56.287 0.076 0.000 0.854 45 K CB 1.249 33.809 32.500 0.099 0.000 1.401 45 K HN 0.715 nan 8.250 nan 0.000 0.415 46 H N 0.082 119.164 119.070 0.021 0.000 3.001 46 H HA 0.215 4.771 4.556 0.000 0.000 0.334 46 H C 0.015 175.353 175.328 0.017 0.000 1.034 46 H CA 0.465 56.528 56.048 0.026 0.000 1.420 46 H CB 0.101 29.898 29.762 0.059 0.000 1.405 46 H HN 0.472 nan 8.280 nan 0.000 0.593 47 T N 2.613 117.157 114.554 -0.016 0.000 3.166 47 T HA 0.108 4.458 4.350 0.000 0.000 0.182 47 T C 1.731 176.508 174.700 0.129 0.000 0.810 47 T CA 0.931 63.069 62.100 0.062 0.000 1.441 47 T CB -0.378 68.484 68.868 -0.011 0.000 2.201 47 T HN 0.475 nan 8.240 nan 0.000 0.414 48 V N 0.105 120.032 119.914 0.022 0.000 2.465 48 V HA 0.365 4.485 4.120 0.000 0.000 0.230 48 V C -0.558 175.685 176.094 0.248 0.000 1.084 48 V CA 1.124 63.500 62.300 0.126 0.000 1.092 48 V CB -0.641 31.218 31.823 0.061 0.000 0.730 48 V HN 0.868 nan 8.190 nan 0.000 0.491 49 H N 0.053 119.174 119.070 0.085 0.000 6.218 49 H HA 0.104 4.660 4.556 0.000 0.000 0.868 49 H C -0.461 174.898 175.328 0.052 0.000 1.930 49 H CA 0.191 56.289 56.048 0.083 0.000 1.376 49 H CB -0.430 29.430 29.762 0.164 0.000 4.566 49 H HN 0.620 nan 8.280 nan 0.000 0.681 50 R N 2.219 122.791 120.500 0.120 0.000 2.810 50 R HA 0.258 4.598 4.340 0.000 0.000 0.245 50 R C 1.212 177.565 176.300 0.087 0.000 1.168 50 R CA -0.592 55.557 56.100 0.082 0.000 1.096 50 R CB 0.888 31.214 30.300 0.044 0.000 1.259 50 R HN 0.742 nan 8.270 nan 0.000 0.518 51 E N 0.748 120.987 120.200 0.066 0.000 3.744 51 E HA -0.051 4.299 4.350 0.000 0.000 0.519 51 E C -0.196 176.457 176.600 0.089 0.000 0.605 51 E CA 0.167 56.606 56.400 0.064 0.000 3.302 51 E CB -0.557 29.169 29.700 0.043 0.000 1.647 51 E HN 0.193 nan 8.360 nan 0.000 0.425 52 V N -0.598 119.361 119.914 0.075 0.000 3.478 52 V HA 0.153 4.273 4.120 0.000 0.000 0.490 52 V C -0.096 176.065 176.094 0.113 0.000 0.682 52 V CA 1.263 63.618 62.300 0.093 0.000 2.029 52 V CB -2.531 29.361 31.823 0.114 0.000 2.466 52 V HN 1.215 nan 8.190 nan 0.000 0.504 53 K N 0.000 120.440 120.400 0.067 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543