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 3d5b_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 0.000 176.854 176.870 -0.028 0.000 1.165 9 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 9 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 10 L N 4.972 126.176 121.223 -0.032 0.000 2.265 10 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 10 L C -0.356 176.484 176.870 -0.050 0.000 1.058 10 L CA -0.078 54.738 54.840 -0.039 0.000 0.809 10 L CB 1.256 43.291 42.059 -0.041 0.000 1.179 10 L HN 0.446 nan 8.230 nan 0.000 0.429 11 L N 5.021 126.212 121.223 -0.053 0.000 2.325 11 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 11 L C -0.124 176.698 176.870 -0.079 0.000 1.023 11 L CA -0.352 54.451 54.840 -0.061 0.000 0.811 11 L CB 1.937 43.965 42.059 -0.052 0.000 1.249 11 L HN 0.640 nan 8.230 nan 0.000 0.431 12 E N 3.418 123.561 120.200 -0.094 0.000 2.241 12 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 12 E C -1.539 175.015 176.600 -0.076 0.000 0.882 12 E CA -0.541 55.786 56.400 -0.121 0.000 0.769 12 E CB 1.336 30.901 29.700 -0.225 0.000 1.185 12 E HN 0.404 nan 8.360 nan 0.000 0.415 13 C N 2.886 122.171 119.300 -0.027 0.000 2.255 13 C HA 0.489 4.949 4.460 -0.000 0.000 0.326 13 C C 0.917 176.045 174.990 0.231 0.000 1.258 13 C CA -0.128 58.919 59.018 0.050 0.000 1.676 13 C CB 0.711 28.427 27.740 -0.041 0.000 2.314 13 C HN 0.830 nan 8.230 nan 0.000 0.509 14 T N 1.846 116.538 114.554 0.229 0.000 2.814 14 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 14 T C -0.252 174.443 174.700 -0.008 0.000 0.998 14 T CA -0.117 62.145 62.100 0.270 0.000 0.935 14 T CB 0.905 69.919 68.868 0.243 0.000 1.167 14 T HN 0.845 nan 8.240 nan 0.000 0.545 15 E N -0.873 119.221 120.200 -0.177 0.000 2.299 15 E HA 0.461 4.811 4.350 -0.000 0.000 0.260 15 E C -1.181 175.271 176.600 -0.247 0.000 0.944 15 E CA -0.916 55.188 56.400 -0.494 0.000 0.815 15 E CB 1.433 30.898 29.700 -0.391 0.000 1.252 15 E HN 0.647 nan 8.360 nan 0.000 0.418 16 C N 3.451 122.612 119.300 -0.232 0.000 2.325 16 C HA 0.304 4.764 4.460 -0.000 0.000 0.347 16 C C 0.266 175.213 174.990 -0.071 0.000 1.263 16 C CA -0.439 58.516 59.018 -0.106 0.000 1.806 16 C CB -0.195 27.503 27.740 -0.069 0.000 2.405 16 C HN 0.796 nan 8.230 nan 0.000 0.537 17 K N 1.660 122.030 120.400 -0.049 0.000 3.209 17 K HA -0.167 4.153 4.320 -0.000 0.000 0.289 17 K C 0.248 176.823 176.600 -0.040 0.000 1.191 17 K CA 1.114 57.380 56.287 -0.035 0.000 0.851 17 K CB -0.899 31.587 32.500 -0.024 0.000 1.242 17 K HN 0.885 nan 8.250 nan 0.000 0.480 18 R N -0.827 119.637 120.500 -0.059 0.000 3.270 18 R HA 0.447 4.787 4.340 -0.000 0.000 0.252 18 R C -0.129 176.116 176.300 -0.092 0.000 1.331 18 R CA -0.650 55.413 56.100 -0.062 0.000 1.028 18 R CB 0.823 31.091 30.300 -0.054 0.000 1.450 18 R HN 0.153 nan 8.270 nan 0.000 0.471 19 R N 0.693 121.120 120.500 -0.122 0.000 2.583 19 R HA 0.330 4.670 4.340 -0.000 0.000 0.282 19 R C -0.916 175.185 176.300 -0.332 0.000 1.288 19 R CA -0.506 55.464 56.100 -0.218 0.000 1.415 19 R CB 0.219 30.425 30.300 -0.156 0.000 1.331 19 R HN 0.336 nan 8.270 nan 0.000 0.719 20 N N 1.087 119.617 118.700 -0.283 0.000 2.319 20 N HA 0.357 5.097 4.740 -0.000 0.000 0.305 20 N C -1.194 174.212 175.510 -0.173 0.000 1.103 20 N CA -0.243 52.684 53.050 -0.205 0.000 0.815 20 N CB 1.786 40.300 38.487 0.044 0.000 1.288 20 N HN 0.188 nan 8.380 nan 0.000 0.493 21 Y N -0.026 120.339 120.300 0.108 0.000 2.650 21 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 21 Y C 0.216 176.166 175.900 0.082 0.000 1.082 21 Y CA -1.168 56.983 58.100 0.085 0.000 1.171 21 Y CB 2.071 40.554 38.460 0.038 0.000 1.326 21 Y HN 0.625 nan 8.280 nan 0.000 0.513 22 A N 0.253 123.194 122.820 0.201 0.000 2.594 22 A HA 0.551 4.871 4.320 -0.000 0.000 0.295 22 A C -0.886 176.668 177.584 -0.050 0.000 1.071 22 A CA -0.811 51.230 52.037 0.005 0.000 0.685 22 A CB 0.887 19.701 19.000 -0.310 0.000 1.285 22 A HN 0.640 nan 8.150 nan 0.000 0.405 23 T N 0.033 114.551 114.554 -0.059 0.000 2.832 23 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 23 T C -0.306 174.340 174.700 -0.090 0.000 0.968 23 T CA -0.187 61.879 62.100 -0.057 0.000 1.107 23 T CB 0.922 69.773 68.868 -0.028 0.000 0.916 23 T HN 0.612 nan 8.240 nan 0.000 0.517 24 E N 1.359 121.512 120.200 -0.078 0.000 2.454 24 E HA 0.472 4.822 4.350 -0.000 0.000 0.279 24 E C -1.294 175.273 176.600 -0.055 0.000 1.029 24 E CA -0.887 55.467 56.400 -0.077 0.000 0.831 24 E CB 2.610 32.254 29.700 -0.093 0.000 1.405 24 E HN 0.748 nan 8.360 nan 0.000 0.463 25 K N 2.070 122.442 120.400 -0.046 0.000 2.731 25 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 25 K C -0.926 175.656 176.600 -0.030 0.000 1.032 25 K CA -0.430 55.836 56.287 -0.035 0.000 0.983 25 K CB 0.865 33.348 32.500 -0.028 0.000 1.248 25 K HN 0.370 nan 8.250 nan 0.000 0.484 26 N N 1.851 120.534 118.700 -0.030 0.000 2.364 26 N HA 0.261 5.001 4.740 -0.000 0.000 0.264 26 N C -1.101 174.398 175.510 -0.019 0.000 1.263 26 N CA -0.066 52.970 53.050 -0.024 0.000 0.959 26 N CB 0.728 39.200 38.487 -0.024 0.000 1.204 26 N HN 0.316 nan 8.380 nan 0.000 0.550 27 K N 1.561 121.952 120.400 -0.015 0.000 2.307 27 K HA 0.224 4.544 4.320 -0.000 0.000 0.263 27 K C 0.494 177.087 176.600 -0.011 0.000 0.973 27 K CA -0.551 55.729 56.287 -0.012 0.000 0.846 27 K CB 1.707 34.202 32.500 -0.009 0.000 1.100 27 K HN 0.521 nan 8.250 nan 0.000 0.438 28 R N 2.976 123.469 120.500 -0.011 0.000 2.205 28 R HA -0.200 4.140 4.340 -0.000 0.000 0.221 28 R C 1.436 177.731 176.300 -0.009 0.000 1.101 28 R CA 2.608 58.701 56.100 -0.011 0.000 0.869 28 R CB -0.537 29.756 30.300 -0.010 0.000 0.815 28 R HN 0.845 nan 8.270 nan 0.000 0.434 29 N N -1.609 117.087 118.700 -0.007 0.000 2.387 29 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 29 N C -0.614 174.893 175.510 -0.005 0.000 1.022 29 N CA 0.518 53.565 53.050 -0.006 0.000 0.883 29 N CB 0.194 38.678 38.487 -0.005 0.000 1.019 29 N HN 0.304 nan 8.380 nan 0.000 0.435 30 T N 3.086 117.637 114.554 -0.005 0.000 2.872 30 T HA -0.023 4.327 4.350 -0.000 0.000 0.292 30 T C -2.441 172.257 174.700 -0.004 0.000 1.036 30 T CA -0.632 61.466 62.100 -0.004 0.000 1.136 30 T CB 0.432 69.297 68.868 -0.005 0.000 1.052 30 T HN 0.170 nan 8.240 nan 0.000 0.512 31 P HA 0.002 nan 4.420 nan 0.000 0.148 31 P C -0.462 176.837 177.300 -0.001 0.000 0.993 31 P CA 0.670 63.769 63.100 -0.001 0.000 1.195 31 P CB -0.353 31.347 31.700 -0.000 0.000 1.599 32 N N 2.067 120.766 118.700 -0.003 0.000 2.697 32 N HA 0.119 4.859 4.740 -0.000 0.000 0.271 32 N C 0.315 175.823 175.510 -0.005 0.000 1.149 32 N CA -0.473 52.575 53.050 -0.004 0.000 0.939 32 N CB 1.312 39.795 38.487 -0.006 0.000 1.534 32 N HN -0.146 nan 8.380 nan 0.000 0.556 33 K N 0.209 120.607 120.400 -0.003 0.000 2.410 33 K HA 0.363 4.683 4.320 -0.000 0.000 0.204 33 K C 0.475 177.073 176.600 -0.003 0.000 1.268 33 K CA 0.696 56.981 56.287 -0.004 0.000 0.896 33 K CB 0.482 32.981 32.500 -0.002 0.000 1.401 33 K HN 0.482 nan 8.250 nan 0.000 0.479 34 L N 0.446 121.668 121.223 -0.000 0.000 2.319 34 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 34 L C -0.680 176.192 176.870 0.003 0.000 1.011 34 L CA -0.647 54.194 54.840 0.002 0.000 0.818 34 L CB 1.298 43.361 42.059 0.006 0.000 1.316 34 L HN -0.058 nan 8.230 nan 0.000 0.432 35 E N 1.876 122.080 120.200 0.005 0.000 2.255 35 E HA 0.401 4.751 4.350 -0.000 0.000 0.245 35 E C -0.220 176.394 176.600 0.022 0.000 0.909 35 E CA -0.347 56.057 56.400 0.007 0.000 0.747 35 E CB 0.548 30.244 29.700 -0.006 0.000 1.215 35 E HN 0.705 nan 8.360 nan 0.000 0.424 36 L N 1.265 122.505 121.223 0.028 0.000 2.912 36 L HA 0.620 4.960 4.340 -0.000 0.000 0.240 36 L C 0.031 176.936 176.870 0.058 0.000 1.262 36 L CA -0.863 54.003 54.840 0.043 0.000 1.058 36 L CB 0.174 42.255 42.059 0.036 0.000 1.383 36 L HN 0.053 nan 8.230 nan 0.000 0.512 37 R N 2.221 122.753 120.500 0.054 0.000 2.316 37 R HA 0.239 4.579 4.340 -0.000 0.000 0.314 37 R C 0.241 176.605 176.300 0.106 0.000 1.069 37 R CA -0.051 56.087 56.100 0.064 0.000 0.959 37 R CB 0.598 30.918 30.300 0.035 0.000 0.987 37 R HN 0.270 nan 8.270 nan 0.000 0.446 38 K N 1.964 122.444 120.400 0.133 0.000 2.344 38 K HA -0.048 4.272 4.320 -0.000 0.000 0.260 38 K C -0.634 176.081 176.600 0.192 0.000 0.988 38 K CA 0.459 56.857 56.287 0.184 0.000 0.909 38 K CB 0.333 32.947 32.500 0.191 0.000 0.968 38 K HN 0.435 nan 8.250 nan 0.000 0.505 39 Y N -0.171 120.065 120.300 -0.106 0.000 3.129 39 Y HA 0.405 4.955 4.550 -0.000 0.000 0.266 39 Y C -1.482 174.045 175.900 -0.622 0.000 2.052 39 Y CA -1.217 56.640 58.100 -0.405 0.000 1.035 39 Y CB 1.184 39.151 38.460 -0.821 0.000 2.140 39 Y HN 0.658 nan 8.280 nan 0.000 0.420 40 C N 4.285 123.090 119.300 -0.825 0.000 2.817 40 C HA 0.682 5.142 4.460 -0.000 0.000 0.385 40 C C -2.919 171.935 174.990 -0.227 0.000 1.050 40 C CA -1.122 57.534 59.018 -0.604 0.000 1.245 40 C CB 0.238 27.525 27.740 -0.755 0.000 1.706 40 C HN 0.522 nan 8.230 nan 0.000 0.488 41 P HA 0.314 nan 4.420 nan 0.000 0.302 41 P C 0.395 177.854 177.300 0.265 0.000 1.307 41 P CA -0.327 62.890 63.100 0.196 0.000 0.754 41 P CB 0.671 32.489 31.700 0.196 0.000 1.298 42 W N -0.662 120.643 121.300 0.007 0.000 2.640 42 W HA 0.103 4.763 4.660 -0.000 0.000 0.271 42 W C -0.378 176.142 176.519 0.001 0.000 1.218 42 W CA -0.080 57.263 57.345 -0.004 0.000 1.382 42 W CB 0.225 29.684 29.460 -0.002 0.000 1.067 42 W HN 0.038 nan 8.180 nan 0.000 0.590 43 C N 3.490 122.833 119.300 0.072 0.000 2.576 43 C HA 0.332 4.792 4.460 -0.000 0.000 0.401 43 C C 0.642 175.609 174.990 -0.038 0.000 1.314 43 C CA -0.021 58.971 59.018 -0.043 0.000 1.855 43 C CB -0.718 27.023 27.740 0.003 0.000 2.537 43 C HN 0.441 nan 8.230 nan 0.000 0.578 44 R N 1.605 122.052 120.500 -0.089 0.000 3.819 44 R HA -0.153 4.187 4.340 -0.000 0.000 0.488 44 R C -0.815 175.467 176.300 -0.030 0.000 0.241 44 R CA 0.866 56.933 56.100 -0.055 0.000 1.530 44 R CB -0.359 29.933 30.300 -0.014 0.000 1.019 44 R HN 0.693 nan 8.270 nan 0.000 0.557 45 K N 1.104 121.518 120.400 0.023 0.000 2.588 45 K HA 0.296 4.616 4.320 -0.000 0.000 0.250 45 K C -1.402 175.302 176.600 0.174 0.000 0.972 45 K CA -0.448 55.888 56.287 0.081 0.000 0.821 45 K CB 1.516 34.055 32.500 0.066 0.000 1.249 45 K HN 0.713 nan 8.250 nan 0.000 0.442 46 H N 0.387 119.481 119.070 0.041 0.000 3.420 46 H HA -0.122 4.434 4.556 -0.000 0.000 0.334 46 H C -0.681 174.703 175.328 0.093 0.000 0.989 46 H CA 1.428 57.510 56.048 0.057 0.000 1.032 46 H CB -0.399 29.379 29.762 0.026 0.000 1.535 46 H HN 0.769 nan 8.280 nan 0.000 0.362 47 T N -0.981 113.683 114.554 0.183 0.000 2.900 47 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 47 T C 0.720 175.582 174.700 0.269 0.000 1.044 47 T CA -0.493 61.714 62.100 0.177 0.000 0.995 47 T CB 2.511 71.440 68.868 0.102 0.000 1.072 47 T HN 0.463 nan 8.240 nan 0.000 0.473 48 V N 0.412 120.440 119.914 0.189 0.000 2.901 48 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 48 V C -0.594 175.630 176.094 0.216 0.000 1.084 48 V CA -0.155 62.270 62.300 0.210 0.000 1.184 48 V CB -0.581 31.311 31.823 0.115 0.000 0.941 48 V HN 1.007 nan 8.190 nan 0.000 0.493 49 H N 3.117 122.226 119.070 0.065 0.000 2.800 49 H HA 0.596 5.152 4.556 -0.000 0.000 0.322 49 H C 0.027 175.367 175.328 0.020 0.000 0.979 49 H CA -0.544 55.531 56.048 0.046 0.000 1.277 49 H CB 0.885 30.667 29.762 0.033 0.000 1.484 49 H HN 0.629 nan 8.280 nan 0.000 0.512 50 R N 1.637 122.174 120.500 0.062 0.000 2.615 50 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 50 R C 1.423 177.750 176.300 0.045 0.000 1.081 50 R CA -0.194 55.932 56.100 0.044 0.000 1.154 50 R CB 0.895 31.207 30.300 0.020 0.000 1.063 50 R HN 0.840 nan 8.270 nan 0.000 0.519 51 E N 1.458 121.672 120.200 0.025 0.000 1.995 51 E HA -0.154 4.196 4.350 -0.000 0.000 0.207 51 E C -0.021 176.584 176.600 0.008 0.000 1.016 51 E CA 1.701 58.106 56.400 0.008 0.000 0.865 51 E CB -0.017 29.681 29.700 -0.003 0.000 0.797 51 E HN 0.279 nan 8.360 nan 0.000 0.491 52 V N 0.000 119.916 119.914 0.004 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.302 62.300 0.004 0.000 0.000 52 V CB 0.000 31.844 31.823 0.034 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000