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 3oi3_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 2.448 123.662 121.223 -0.015 0.000 2.357 10 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 10 L C -0.647 176.214 176.870 -0.015 0.000 1.080 10 L CA -0.731 54.098 54.840 -0.019 0.000 0.803 10 L CB 1.424 43.468 42.059 -0.025 0.000 1.174 10 L HN 0.513 nan 8.230 nan 0.000 0.443 11 L N 0.784 121.999 121.223 -0.014 0.000 2.251 11 L HA 0.658 4.998 4.340 -0.000 0.000 0.244 11 L C -0.087 176.789 176.870 0.011 0.000 1.095 11 L CA -0.459 54.383 54.840 0.003 0.000 0.910 11 L CB 2.318 44.380 42.059 0.005 0.000 1.516 11 L HN 0.835 nan 8.230 nan 0.000 0.429 12 E N -0.705 119.533 120.200 0.063 0.000 2.421 12 E HA 0.510 4.860 4.350 -0.000 0.000 0.265 12 E C -1.634 175.069 176.600 0.172 0.000 0.990 12 E CA -0.556 55.917 56.400 0.123 0.000 0.874 12 E CB 2.116 31.949 29.700 0.220 0.000 1.646 12 E HN 0.420 nan 8.360 nan 0.000 0.451 13 C N 1.025 120.468 119.300 0.238 0.000 2.478 13 C HA 0.460 4.920 4.460 -0.000 0.000 0.334 13 C C 0.084 175.241 174.990 0.278 0.000 1.106 13 C CA -0.502 58.646 59.018 0.216 0.000 1.363 13 C CB 0.797 28.593 27.740 0.093 0.000 1.941 13 C HN 0.610 nan 8.230 nan 0.000 0.436 14 T N 1.237 115.836 114.554 0.074 0.000 2.856 14 T HA 0.119 4.469 4.350 -0.000 0.000 0.292 14 T C 0.937 175.537 174.700 -0.168 0.000 0.980 14 T CA 0.128 62.106 62.100 -0.203 0.000 1.091 14 T CB 0.548 69.237 68.868 -0.298 0.000 0.936 14 T HN 0.842 nan 8.240 nan 0.000 0.503 15 E N 3.354 123.363 120.200 -0.320 0.000 2.381 15 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 15 E C 0.369 176.779 176.600 -0.317 0.000 1.204 15 E CA -0.212 55.840 56.400 -0.579 0.000 0.998 15 E CB -1.426 28.086 29.700 -0.314 0.000 1.080 15 E HN 0.944 nan 8.360 nan 0.000 0.481 16 C N 0.571 119.739 119.300 -0.221 0.000 1.693 16 C HA -0.179 4.281 4.460 -0.000 0.000 0.183 16 C C 0.616 175.549 174.990 -0.095 0.000 0.987 16 C CA 0.286 59.229 59.018 -0.125 0.000 3.272 16 C CB -1.357 26.326 27.740 -0.096 0.000 1.886 16 C HN 0.708 nan 8.230 nan 0.000 0.195 17 K N 0.457 120.814 120.400 -0.071 0.000 3.464 17 K HA -0.165 4.155 4.320 -0.000 0.000 0.286 17 K C 0.676 177.243 176.600 -0.055 0.000 1.352 17 K CA 1.913 58.169 56.287 -0.052 0.000 0.928 17 K CB -0.925 31.548 32.500 -0.044 0.000 1.424 17 K HN 1.087 nan 8.250 nan 0.000 0.484 18 R N -0.649 119.804 120.500 -0.078 0.000 3.619 18 R HA 0.390 4.730 4.340 -0.000 0.000 0.259 18 R C 1.183 177.420 176.300 -0.105 0.000 1.069 18 R CA -0.573 55.484 56.100 -0.072 0.000 0.900 18 R CB 0.270 30.534 30.300 -0.061 0.000 1.600 18 R HN 0.021 nan 8.270 nan 0.000 0.410 19 R N 1.349 121.793 120.500 -0.095 0.000 1.654 19 R HA 0.215 4.555 4.340 -0.000 0.000 0.124 19 R C 0.460 176.585 176.300 -0.290 0.000 1.833 19 R CA 0.073 56.102 56.100 -0.117 0.000 1.809 19 R CB -1.127 29.174 30.300 0.001 0.000 1.113 19 R HN 0.735 nan 8.270 nan 0.000 0.531 20 N N -0.881 117.749 118.700 -0.116 0.000 5.757 20 N HA -0.300 4.440 4.740 -0.000 0.000 0.379 20 N C -1.523 173.822 175.510 -0.274 0.000 0.970 20 N CA 1.360 54.389 53.050 -0.035 0.000 2.434 20 N CB -0.054 38.489 38.487 0.093 0.000 0.613 20 N HN 0.463 nan 8.380 nan 0.000 0.691 21 Y N -2.053 118.365 120.300 0.197 0.000 2.702 21 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 21 Y C 0.384 176.377 175.900 0.154 0.000 1.203 21 Y CA -0.024 58.174 58.100 0.163 0.000 1.072 21 Y CB 1.218 39.729 38.460 0.085 0.000 1.327 21 Y HN 0.672 nan 8.280 nan 0.000 0.456 22 A N -0.146 122.806 122.820 0.221 0.000 1.780 22 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 22 A C 0.337 177.877 177.584 -0.075 0.000 1.761 22 A CA 0.652 52.656 52.037 -0.055 0.000 1.183 22 A CB -0.348 18.329 19.000 -0.538 0.000 1.162 22 A HN 1.540 nan 8.150 nan 0.000 0.472 23 T N -0.888 113.650 114.554 -0.027 0.000 0.561 23 T HA 0.026 4.376 4.350 -0.000 0.000 0.771 23 T C -0.624 174.031 174.700 -0.075 0.000 0.992 23 T CA 1.116 63.193 62.100 -0.037 0.000 4.065 23 T CB -0.983 67.865 68.868 -0.034 0.000 2.296 23 T HN 0.795 nan 8.240 nan 0.000 0.396 24 E N 2.477 122.642 120.200 -0.058 0.000 2.049 24 E HA 0.694 5.044 4.350 -0.000 0.000 0.196 24 E C -0.840 175.735 176.600 -0.042 0.000 1.255 24 E CA -0.624 55.737 56.400 -0.065 0.000 0.906 24 E CB 0.997 30.650 29.700 -0.079 0.000 1.970 24 E HN 1.045 nan 8.360 nan 0.000 0.509 25 K N 0.773 121.151 120.400 -0.038 0.000 2.575 25 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 25 K C -0.796 175.792 176.600 -0.021 0.000 0.953 25 K CA -0.813 55.459 56.287 -0.026 0.000 0.840 25 K CB 1.141 33.626 32.500 -0.025 0.000 1.303 25 K HN 0.119 nan 8.250 nan 0.000 0.438 26 N N 1.579 120.271 118.700 -0.014 0.000 2.491 26 N HA 0.317 5.057 4.740 -0.000 0.000 0.279 26 N C -0.359 175.146 175.510 -0.008 0.000 1.236 26 N CA -0.759 52.285 53.050 -0.009 0.000 0.982 26 N CB 0.629 39.114 38.487 -0.004 0.000 1.194 26 N HN 0.478 nan 8.380 nan 0.000 0.582 27 K N 1.063 121.460 120.400 -0.006 0.000 3.010 27 K HA 0.242 4.562 4.320 -0.000 0.000 0.211 27 K C 0.707 177.305 176.600 -0.003 0.000 1.146 27 K CA -0.375 55.909 56.287 -0.005 0.000 1.070 27 K CB 0.529 33.026 32.500 -0.005 0.000 0.908 27 K HN 0.527 nan 8.250 nan 0.000 0.463 28 R N 0.775 121.274 120.500 -0.002 0.000 2.567 28 R HA -0.399 3.941 4.340 -0.000 0.000 0.270 28 R C 1.249 177.550 176.300 0.001 0.000 0.885 28 R CA 2.579 58.679 56.100 0.000 0.000 0.264 28 R CB -0.814 29.486 30.300 -0.000 0.000 0.580 28 R HN 0.362 nan 8.270 nan 0.000 0.235 29 N N 0.174 118.874 118.700 -0.000 0.000 2.003 29 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 29 N C 0.209 175.719 175.510 0.000 0.000 1.102 29 N CA 1.828 54.878 53.050 -0.000 0.000 0.912 29 N CB -1.033 37.454 38.487 -0.001 0.000 1.051 29 N HN 0.677 nan 8.380 nan 0.000 0.454 30 T N 0.718 115.271 114.554 -0.001 0.000 2.591 30 T HA -0.035 4.315 4.350 -0.000 0.000 0.245 30 T C -2.510 172.190 174.700 -0.000 0.000 1.031 30 T CA -1.030 61.069 62.100 -0.001 0.000 1.187 30 T CB -0.585 68.282 68.868 -0.002 0.000 1.014 30 T HN 0.130 nan 8.240 nan 0.000 0.488 31 P HA -0.111 nan 4.420 nan 0.000 0.259 31 P C -0.199 177.103 177.300 0.002 0.000 1.111 31 P CA 0.838 63.939 63.100 0.002 0.000 0.758 31 P CB 0.047 31.749 31.700 0.003 0.000 0.693 32 N N 2.740 121.442 118.700 0.003 0.000 2.708 32 N HA 0.619 5.359 4.740 -0.000 0.000 0.257 32 N C -1.629 173.884 175.510 0.007 0.000 1.373 32 N CA -0.522 52.531 53.050 0.005 0.000 0.843 32 N CB 1.358 39.848 38.487 0.003 0.000 1.503 32 N HN 0.114 nan 8.380 nan 0.000 0.504 33 K N 1.032 121.438 120.400 0.009 0.000 10.724 33 K HA -0.025 4.295 4.320 -0.000 0.000 1.180 33 K C -0.695 175.912 176.600 0.013 0.000 1.836 33 K CA -0.310 55.984 56.287 0.011 0.000 0.720 33 K CB -0.806 31.700 32.500 0.009 0.000 1.294 33 K HN 0.806 nan 8.250 nan 0.000 0.450 34 L N -0.121 121.111 121.223 0.015 0.000 3.781 34 L HA -0.257 4.083 4.340 -0.000 0.000 0.426 34 L C 0.465 177.347 176.870 0.021 0.000 1.197 34 L CA 1.172 56.023 54.840 0.018 0.000 0.907 34 L CB -0.768 41.300 42.059 0.015 0.000 1.812 34 L HN 0.645 nan 8.230 nan 0.000 0.956 35 E N 1.935 122.148 120.200 0.022 0.000 1.881 35 E HA 0.353 4.703 4.350 -0.000 0.000 0.264 35 E C -0.204 176.415 176.600 0.033 0.000 1.243 35 E CA -0.141 56.273 56.400 0.022 0.000 0.965 35 E CB 0.127 29.837 29.700 0.017 0.000 1.055 35 E HN 0.421 nan 8.360 nan 0.000 0.412 36 L N 1.471 122.717 121.223 0.038 0.000 2.370 36 L HA 0.883 5.223 4.340 -0.000 0.000 0.266 36 L C -0.532 176.375 176.870 0.062 0.000 1.002 36 L CA -1.315 53.560 54.840 0.058 0.000 0.818 36 L CB 2.036 44.129 42.059 0.057 0.000 1.325 36 L HN 0.202 nan 8.230 nan 0.000 0.418 37 R N 0.959 121.514 120.500 0.093 0.000 2.752 37 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 37 R C -1.665 174.739 176.300 0.174 0.000 1.026 37 R CA -0.835 55.323 56.100 0.096 0.000 0.901 37 R CB 1.952 32.283 30.300 0.052 0.000 1.243 37 R HN 0.769 nan 8.270 nan 0.000 0.463 38 K N 1.292 121.804 120.400 0.187 0.000 2.185 38 K HA 0.483 4.803 4.320 -0.000 0.000 0.269 38 K C -1.696 175.143 176.600 0.398 0.000 0.987 38 K CA -0.458 55.994 56.287 0.275 0.000 0.865 38 K CB 0.949 33.555 32.500 0.177 0.000 1.090 38 K HN 0.541 nan 8.250 nan 0.000 0.450 39 Y N 2.497 123.004 120.300 0.345 0.000 2.592 39 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 39 Y C -1.596 174.306 175.900 0.004 0.000 1.136 39 Y CA -1.372 56.774 58.100 0.077 0.000 1.042 39 Y CB 1.088 39.365 38.460 -0.305 0.000 1.325 39 Y HN 0.737 nan 8.280 nan 0.000 0.457 40 C N 8.728 127.412 119.300 -1.026 0.000 2.369 40 C HA 0.735 5.195 4.460 -0.000 0.000 0.358 40 C C -2.052 172.494 174.990 -0.740 0.000 1.274 40 C CA -1.462 56.987 59.018 -0.948 0.000 1.935 40 C CB 0.162 27.361 27.740 -0.901 0.000 2.431 40 C HN 0.763 nan 8.230 nan 0.000 0.545 41 P HA 0.279 nan 4.420 nan 0.000 0.340 41 P C 0.444 177.878 177.300 0.223 0.000 1.327 41 P CA 0.151 63.258 63.100 0.013 0.000 0.823 41 P CB 0.830 32.602 31.700 0.121 0.000 1.953 42 W N -1.731 119.534 121.300 -0.058 0.000 2.974 42 W HA 0.204 4.864 4.660 -0.000 0.000 0.250 42 W C 0.060 176.559 176.519 -0.034 0.000 1.074 42 W CA -0.182 57.136 57.345 -0.045 0.000 1.410 42 W CB 0.606 30.053 29.460 -0.020 0.000 0.846 42 W HN -0.039 nan 8.180 nan 0.000 0.680 43 C N 3.864 123.242 119.300 0.130 0.000 2.669 43 C HA 0.188 4.648 4.460 -0.000 0.000 0.380 43 C C 1.105 176.085 174.990 -0.017 0.000 1.145 43 C CA 0.867 59.891 59.018 0.009 0.000 1.349 43 C CB -2.299 25.448 27.740 0.012 0.000 1.941 43 C HN 0.511 nan 8.230 nan 0.000 0.559 44 R N 1.336 121.792 120.500 -0.073 0.000 4.025 44 R HA -0.159 4.181 4.340 -0.000 0.000 0.279 44 R C -0.503 175.789 176.300 -0.014 0.000 0.251 44 R CA 1.519 57.581 56.100 -0.063 0.000 0.968 44 R CB -0.509 29.770 30.300 -0.035 0.000 0.994 44 R HN 0.588 nan 8.270 nan 0.000 0.562 45 K N 0.198 120.617 120.400 0.032 0.000 2.598 45 K HA 0.210 4.530 4.320 -0.000 0.000 0.271 45 K C -1.541 175.167 176.600 0.178 0.000 0.947 45 K CA -0.400 55.939 56.287 0.085 0.000 0.854 45 K CB 1.285 33.848 32.500 0.104 0.000 1.401 45 K HN 0.712 nan 8.250 nan 0.000 0.415 46 H N 0.152 119.235 119.070 0.022 0.000 3.001 46 H HA 0.219 4.775 4.556 -0.000 0.000 0.334 46 H C -0.005 175.334 175.328 0.019 0.000 1.034 46 H CA 0.451 56.516 56.048 0.028 0.000 1.420 46 H CB 0.112 29.910 29.762 0.061 0.000 1.405 46 H HN 0.471 nan 8.280 nan 0.000 0.593 47 T N 2.636 117.193 114.554 0.006 0.000 2.818 47 T HA 0.111 4.461 4.350 -0.000 0.000 0.177 47 T C 1.741 176.528 174.700 0.144 0.000 0.760 47 T CA 0.865 63.009 62.100 0.075 0.000 1.490 47 T CB -0.387 68.479 68.868 -0.004 0.000 2.555 47 T HN 0.469 nan 8.240 nan 0.000 0.410 48 V N 0.198 120.134 119.914 0.038 0.000 2.365 48 V HA 0.333 4.453 4.120 -0.000 0.000 0.232 48 V C -0.502 175.758 176.094 0.276 0.000 1.065 48 V CA 1.208 63.592 62.300 0.139 0.000 1.054 48 V CB -0.713 31.151 31.823 0.068 0.000 0.685 48 V HN 0.873 nan 8.190 nan 0.000 0.480 49 H N -0.012 119.109 119.070 0.085 0.000 5.610 49 H HA 0.100 4.656 4.556 -0.000 0.000 0.721 49 H C -0.444 174.915 175.328 0.053 0.000 1.623 49 H CA 0.230 56.328 56.048 0.084 0.000 1.265 49 H CB -0.432 29.429 29.762 0.164 0.000 3.661 49 H HN 0.615 nan 8.280 nan 0.000 0.587 50 R N 2.192 122.766 120.500 0.124 0.000 2.893 50 R HA 0.261 4.601 4.340 -0.000 0.000 0.245 50 R C 1.189 177.542 176.300 0.087 0.000 1.192 50 R CA -0.589 55.561 56.100 0.083 0.000 1.077 50 R CB 0.937 31.264 30.300 0.045 0.000 1.253 50 R HN 0.748 nan 8.270 nan 0.000 0.505 51 E N 0.757 120.996 120.200 0.065 0.000 3.744 51 E HA -0.049 4.301 4.350 -0.000 0.000 0.519 51 E C -0.203 176.450 176.600 0.088 0.000 0.605 51 E CA 0.180 56.618 56.400 0.064 0.000 3.302 51 E CB -0.567 29.159 29.700 0.043 0.000 1.647 51 E HN 0.197 nan 8.360 nan 0.000 0.425 52 V N -0.725 119.233 119.914 0.074 0.000 3.478 52 V HA 0.164 4.284 4.120 -0.000 0.000 0.490 52 V C -0.102 176.058 176.094 0.111 0.000 0.682 52 V CA 1.251 63.606 62.300 0.092 0.000 2.029 52 V CB -2.504 29.387 31.823 0.114 0.000 2.466 52 V HN 1.227 nan 8.190 nan 0.000 0.504 53 K N 0.000 120.439 120.400 0.066 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