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 3kiw_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 5 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 6 R N 0.847 121.346 120.500 -0.002 0.000 2.568 6 R HA 0.495 4.835 4.340 0.000 0.000 0.288 6 R C 0.264 176.564 176.300 -0.000 0.000 1.077 6 R CA 0.792 56.891 56.100 -0.001 0.000 1.102 6 R CB 0.012 30.311 30.300 -0.001 0.000 1.278 6 R HN 0.549 nan 8.270 nan 0.000 0.560 7 I N -1.833 118.737 120.570 0.000 0.000 4.967 7 I HA 0.156 4.326 4.170 0.000 0.000 0.361 7 I C 0.789 176.907 176.117 0.001 0.000 1.230 7 I CA 0.327 61.628 61.300 0.001 0.000 1.420 7 I CB 0.717 38.718 38.000 0.001 0.000 1.716 7 I HN -0.181 nan 8.210 nan 0.000 0.578 8 K N 1.654 122.055 120.400 0.001 0.000 2.358 8 K HA 0.295 4.615 4.320 0.000 0.000 0.197 8 K C 0.242 176.843 176.600 0.000 0.000 1.025 8 K CA -0.154 56.133 56.287 0.001 0.000 1.104 8 K CB -0.041 32.459 32.500 -0.000 0.000 0.855 8 K HN 0.234 nan 8.250 nan 0.000 0.531 9 L N 1.969 123.192 121.223 0.000 0.000 4.111 9 L HA -0.160 4.180 4.340 0.000 0.000 0.508 9 L C -0.409 176.461 176.870 -0.000 0.000 1.131 9 L CA 1.147 55.987 54.840 -0.000 0.000 0.614 9 L CB -1.476 40.585 42.059 0.002 0.000 0.820 9 L HN 0.230 nan 8.230 nan 0.000 0.967 10 L N 4.125 125.346 121.223 -0.003 0.000 2.395 10 L HA 0.723 5.063 4.340 0.000 0.000 0.269 10 L C 0.367 177.236 176.870 -0.001 0.000 1.133 10 L CA -0.996 53.841 54.840 -0.005 0.000 0.812 10 L CB 1.106 43.159 42.059 -0.011 0.000 1.125 10 L HN 0.809 nan 8.230 nan 0.000 0.452 11 L N -0.083 121.142 121.223 0.002 0.000 2.309 11 L HA 0.750 5.090 4.340 0.000 0.000 0.240 11 L C -0.765 176.121 176.870 0.027 0.000 1.136 11 L CA -0.712 54.138 54.840 0.016 0.000 0.985 11 L CB 1.411 43.484 42.059 0.023 0.000 1.572 11 L HN 0.824 nan 8.230 nan 0.000 0.426 12 E N -0.769 119.472 120.200 0.068 0.000 2.456 12 E HA 0.679 5.029 4.350 0.000 0.000 0.276 12 E C -1.641 175.044 176.600 0.140 0.000 0.981 12 E CA -0.640 55.836 56.400 0.128 0.000 0.814 12 E CB 2.361 32.204 29.700 0.237 0.000 1.382 12 E HN 0.644 nan 8.360 nan 0.000 0.459 13 C N 0.820 120.216 119.300 0.160 0.000 2.431 13 C HA 0.574 5.034 4.460 0.000 0.000 0.321 13 C C -0.190 174.829 174.990 0.049 0.000 1.202 13 C CA -0.655 58.427 59.018 0.107 0.000 1.398 13 C CB 1.211 29.000 27.740 0.081 0.000 2.047 13 C HN 0.605 nan 8.230 nan 0.000 0.465 14 T N 2.742 117.210 114.554 -0.144 0.000 2.809 14 T HA 0.259 4.609 4.350 0.000 0.000 0.296 14 T C -0.126 174.295 174.700 -0.465 0.000 1.015 14 T CA -0.091 61.752 62.100 -0.428 0.000 0.954 14 T CB 0.310 68.776 68.868 -0.669 0.000 0.950 14 T HN 0.878 nan 8.240 nan 0.000 0.450 15 E N 4.304 124.048 120.200 -0.761 0.000 2.481 15 E HA -0.008 4.342 4.350 0.000 0.000 0.263 15 E C 0.167 176.543 176.600 -0.373 0.000 0.992 15 E CA -0.207 55.675 56.400 -0.864 0.000 0.938 15 E CB 0.336 29.655 29.700 -0.635 0.000 0.933 15 E HN 0.676 nan 8.360 nan 0.000 0.453 16 C N 3.081 122.242 119.300 -0.231 0.000 2.912 16 C HA -0.015 4.445 4.460 0.000 0.000 0.285 16 C C 0.624 175.542 174.990 -0.121 0.000 1.422 16 C CA 0.591 59.528 59.018 -0.137 0.000 2.039 16 C CB -0.554 27.142 27.740 -0.074 0.000 2.177 16 C HN 1.056 nan 8.230 nan 0.000 0.703 17 K N -0.457 119.894 120.400 -0.081 0.000 3.192 17 K HA -0.150 4.170 4.320 0.000 0.000 0.278 17 K C 0.090 176.641 176.600 -0.082 0.000 1.164 17 K CA 0.648 56.897 56.287 -0.064 0.000 0.816 17 K CB -1.604 30.865 32.500 -0.053 0.000 1.256 17 K HN 0.719 nan 8.250 nan 0.000 0.497 18 R N -0.260 120.179 120.500 -0.102 0.000 2.731 18 R HA -0.219 4.121 4.340 0.000 0.000 0.366 18 R C 0.364 176.576 176.300 -0.146 0.000 0.928 18 R CA 1.662 57.688 56.100 -0.123 0.000 1.075 18 R CB -0.050 30.207 30.300 -0.072 0.000 0.874 18 R HN 0.458 nan 8.270 nan 0.000 0.399 19 R N 0.074 120.456 120.500 -0.197 0.000 3.646 19 R HA -0.224 4.116 4.340 0.000 0.000 0.562 19 R C -0.486 175.678 176.300 -0.227 0.000 0.241 19 R CA 1.333 57.328 56.100 -0.175 0.000 1.740 19 R CB -0.845 29.471 30.300 0.027 0.000 0.962 19 R HN 1.025 nan 8.270 nan 0.000 0.584 20 N N -1.490 117.236 118.700 0.043 0.000 4.004 20 N HA -0.226 4.514 4.740 0.000 0.000 0.308 20 N C -0.980 174.562 175.510 0.053 0.000 2.168 20 N CA 1.454 54.586 53.050 0.137 0.000 2.861 20 N CB -0.433 38.091 38.487 0.062 0.000 0.389 20 N HN 0.415 nan 8.380 nan 0.000 0.708 21 Y N 0.421 120.750 120.300 0.047 0.000 3.175 21 Y HA 0.791 5.341 4.550 -0.000 0.000 0.313 21 Y C 1.113 177.051 175.900 0.062 0.000 1.525 21 Y CA 0.166 58.295 58.100 0.048 0.000 0.992 21 Y CB 0.144 38.616 38.460 0.020 0.000 1.347 21 Y HN 0.581 nan 8.280 nan 0.000 0.691 22 A N -1.224 121.734 122.820 0.229 0.000 2.004 22 A HA 0.345 4.665 4.320 0.000 0.000 0.175 22 A C 0.133 177.718 177.584 0.001 0.000 1.902 22 A CA 0.523 52.591 52.037 0.052 0.000 1.457 22 A CB -0.845 18.105 19.000 -0.084 0.000 1.593 22 A HN 1.367 nan 8.150 nan 0.000 0.363 23 T N -0.600 113.976 114.554 0.036 0.000 0.559 23 T HA -0.034 4.316 4.350 0.000 0.000 0.772 23 T C -0.641 174.040 174.700 -0.032 0.000 0.992 23 T CA 1.194 63.294 62.100 0.000 0.000 4.066 23 T CB -1.002 67.855 68.868 -0.018 0.000 2.296 23 T HN 0.751 nan 8.240 nan 0.000 0.396 24 E N 1.806 121.993 120.200 -0.022 0.000 2.437 24 E HA 0.634 4.984 4.350 0.000 0.000 0.253 24 E C -0.565 176.026 176.600 -0.015 0.000 0.905 24 E CA -1.033 55.349 56.400 -0.029 0.000 0.871 24 E CB 1.736 31.412 29.700 -0.041 0.000 1.649 24 E HN 0.805 nan 8.360 nan 0.000 0.422 25 K N 1.746 122.138 120.400 -0.013 0.000 2.535 25 K HA 0.262 4.582 4.320 0.000 0.000 0.253 25 K C -0.117 176.481 176.600 -0.002 0.000 0.953 25 K CA -0.357 55.926 56.287 -0.006 0.000 0.863 25 K CB 0.986 33.483 32.500 -0.006 0.000 1.111 25 K HN 0.355 nan 8.250 nan 0.000 0.431 26 N N 2.436 121.137 118.700 0.001 0.000 2.241 26 N HA 0.192 4.932 4.740 0.000 0.000 0.255 26 N C -0.510 175.003 175.510 0.004 0.000 1.265 26 N CA 0.358 53.410 53.050 0.004 0.000 0.906 26 N CB 0.472 38.963 38.487 0.007 0.000 1.187 26 N HN 0.563 nan 8.380 nan 0.000 0.409 27 K N 0.236 120.639 120.400 0.005 0.000 2.299 27 K HA 0.005 4.325 4.320 0.000 0.000 0.148 27 K C 0.401 177.004 176.600 0.005 0.000 1.759 27 K CA 0.017 56.306 56.287 0.004 0.000 0.545 27 K CB -1.081 31.421 32.500 0.004 0.000 1.715 27 K HN 0.595 nan 8.250 nan 0.000 0.364 28 R N 0.093 120.596 120.500 0.005 0.000 2.307 28 R HA -0.405 3.935 4.340 0.000 0.000 0.186 28 R C 1.495 177.798 176.300 0.006 0.000 1.049 28 R CA 3.027 59.130 56.100 0.006 0.000 0.295 28 R CB -1.380 28.923 30.300 0.005 0.000 0.655 28 R HN 0.634 nan 8.270 nan 0.000 0.236 29 N N 0.165 118.868 118.700 0.005 0.000 2.109 29 N HA -0.094 4.646 4.740 0.000 0.000 0.188 29 N C 0.780 176.293 175.510 0.005 0.000 1.034 29 N CA 1.443 54.496 53.050 0.004 0.000 0.846 29 N CB -0.701 37.788 38.487 0.004 0.000 1.010 29 N HN 0.233 nan 8.380 nan 0.000 0.425 30 T N 1.697 116.254 114.554 0.004 0.000 2.906 30 T HA -0.003 4.347 4.350 0.000 0.000 0.329 30 T C -2.362 172.341 174.700 0.005 0.000 1.091 30 T CA -0.808 61.295 62.100 0.004 0.000 1.127 30 T CB -0.037 68.833 68.868 0.004 0.000 1.035 30 T HN 0.105 nan 8.240 nan 0.000 0.547 31 P HA -0.106 nan 4.420 nan 0.000 0.067 31 P C -0.915 176.389 177.300 0.008 0.000 0.625 31 P CA 0.898 64.002 63.100 0.006 0.000 1.069 31 P CB -0.478 31.226 31.700 0.006 0.000 1.688 32 N N 1.390 120.094 118.700 0.008 0.000 2.697 32 N HA 0.048 4.788 4.740 0.000 0.000 0.271 32 N C 0.332 175.848 175.510 0.009 0.000 1.149 32 N CA -0.568 52.487 53.050 0.009 0.000 0.939 32 N CB 1.701 40.194 38.487 0.009 0.000 1.534 32 N HN 0.123 nan 8.380 nan 0.000 0.556 33 K N 2.233 122.639 120.400 0.010 0.000 2.159 33 K HA 0.362 4.682 4.320 0.000 0.000 0.210 33 K C -0.323 176.284 176.600 0.012 0.000 1.026 33 K CA 0.380 56.673 56.287 0.010 0.000 0.959 33 K CB 0.744 33.250 32.500 0.010 0.000 0.890 33 K HN 0.389 nan 8.250 nan 0.000 0.459 34 L N 2.587 123.818 121.223 0.014 0.000 2.568 34 L HA 0.262 4.602 4.340 0.000 0.000 0.262 34 L C -1.404 175.478 176.870 0.020 0.000 0.980 34 L CA -0.709 54.141 54.840 0.017 0.000 0.882 34 L CB 1.735 43.803 42.059 0.015 0.000 1.198 34 L HN 0.272 nan 8.230 nan 0.000 0.425 35 E N 3.401 123.614 120.200 0.022 0.000 2.459 35 E HA 0.270 4.620 4.350 0.000 0.000 0.264 35 E C -1.305 175.316 176.600 0.035 0.000 1.055 35 E CA 0.594 57.011 56.400 0.027 0.000 0.957 35 E CB 0.751 30.466 29.700 0.025 0.000 0.952 35 E HN 0.434 nan 8.360 nan 0.000 0.448 36 L N 4.021 125.270 121.223 0.044 0.000 2.973 36 L HA 0.330 4.670 4.340 0.000 0.000 0.254 36 L C -1.583 175.329 176.870 0.071 0.000 0.947 36 L CA -0.012 54.864 54.840 0.059 0.000 1.064 36 L CB 0.516 42.602 42.059 0.045 0.000 1.534 36 L HN 0.803 nan 8.230 nan 0.000 0.504 37 R N 2.606 123.168 120.500 0.104 0.000 2.739 37 R HA 0.556 4.896 4.340 0.000 0.000 0.271 37 R C -1.205 175.192 176.300 0.162 0.000 1.010 37 R CA -1.165 55.003 56.100 0.114 0.000 0.897 37 R CB 1.792 32.163 30.300 0.117 0.000 1.236 37 R HN 0.390 nan 8.270 nan 0.000 0.466 38 K N 1.473 121.927 120.400 0.090 0.000 2.416 38 K HA 0.173 4.493 4.320 0.000 0.000 0.283 38 K C -1.375 175.169 176.600 -0.094 0.000 1.037 38 K CA 0.453 56.753 56.287 0.021 0.000 0.995 38 K CB 0.328 32.773 32.500 -0.091 0.000 0.938 38 K HN 0.465 nan 8.250 nan 0.000 0.475 39 Y N 0.796 120.952 120.300 -0.240 0.000 2.840 39 Y HA 0.377 4.927 4.550 0.000 0.000 0.324 39 Y C -0.998 174.998 175.900 0.161 0.000 1.378 39 Y CA -0.896 57.034 58.100 -0.282 0.000 1.077 39 Y CB 1.528 39.523 38.460 -0.775 0.000 1.361 39 Y HN 0.606 nan 8.280 nan 0.000 0.459 40 C N 4.892 124.419 119.300 0.379 0.000 2.396 40 C HA 0.761 5.221 4.460 0.000 0.000 0.321 40 C C -2.788 172.389 174.990 0.311 0.000 1.233 40 C CA -1.796 57.392 59.018 0.284 0.000 1.440 40 C CB 0.424 28.137 27.740 -0.046 0.000 2.110 40 C HN 0.492 nan 8.230 nan 0.000 0.473 41 P HA 0.200 nan 4.420 nan 0.000 0.285 41 P C 0.326 177.823 177.300 0.330 0.000 1.269 41 P CA -0.535 62.744 63.100 0.299 0.000 0.844 41 P CB 0.909 32.737 31.700 0.213 0.000 1.094 42 W N 1.709 123.047 121.300 0.065 0.000 2.982 42 W HA 0.066 4.726 4.660 0.000 0.000 0.239 42 W C -0.847 175.685 176.519 0.022 0.000 1.303 42 W CA -0.444 56.923 57.345 0.037 0.000 1.448 42 W CB 0.250 29.733 29.460 0.038 0.000 1.133 42 W HN 0.103 nan 8.180 nan 0.000 0.698 43 C N 2.410 121.795 119.300 0.141 0.000 2.437 43 C HA 0.562 5.022 4.460 0.000 0.000 0.307 43 C C -0.006 174.988 174.990 0.007 0.000 1.093 43 C CA -0.731 58.283 59.018 -0.007 0.000 1.463 43 C CB -0.363 27.380 27.740 0.005 0.000 1.926 43 C HN 0.538 nan 8.230 nan 0.000 0.420 44 R N 1.132 121.612 120.500 -0.033 0.000 4.192 44 R HA -0.088 4.252 4.340 0.000 0.000 0.226 44 R C -0.512 175.784 176.300 -0.006 0.000 0.241 44 R CA -0.116 55.972 56.100 -0.019 0.000 0.826 44 R CB -0.636 29.663 30.300 -0.001 0.000 1.130 44 R HN 0.597 nan 8.270 nan 0.000 0.493 45 K N 0.608 121.005 120.400 -0.006 0.000 2.502 45 K HA 0.397 4.717 4.320 0.000 0.000 0.252 45 K C 0.104 176.699 176.600 -0.007 0.000 1.043 45 K CA -0.971 55.289 56.287 -0.045 0.000 0.999 45 K CB 0.159 32.654 32.500 -0.009 0.000 1.343 45 K HN 0.295 nan 8.250 nan 0.000 0.513 46 H N 0.092 119.208 119.070 0.076 0.000 2.830 46 H HA 0.035 4.591 4.556 0.000 0.000 0.382 46 H C 0.376 175.780 175.328 0.127 0.000 1.423 46 H CA 0.851 56.956 56.048 0.094 0.000 1.464 46 H CB 1.029 30.809 29.762 0.031 0.000 1.495 46 H HN 0.525 nan 8.280 nan 0.000 0.617 47 T N -1.763 113.002 114.554 0.351 0.000 2.648 47 T HA 0.201 4.551 4.350 0.000 0.000 0.300 47 T C 0.963 175.881 174.700 0.364 0.000 1.751 47 T CA -0.013 62.247 62.100 0.268 0.000 0.959 47 T CB -0.258 68.716 68.868 0.177 0.000 1.888 47 T HN 0.326 nan 8.240 nan 0.000 0.480 48 V N 0.363 120.417 119.914 0.234 0.000 2.293 48 V HA 0.219 4.339 4.120 0.000 0.000 0.216 48 V C 0.466 176.818 176.094 0.430 0.000 0.956 48 V CA 1.695 64.128 62.300 0.222 0.000 1.011 48 V CB -1.862 30.011 31.823 0.083 0.000 0.661 48 V HN 1.401 nan 8.190 nan 0.000 0.489 49 H N -0.145 118.948 119.070 0.038 0.000 5.265 49 H HA 0.184 4.740 4.556 -0.000 0.000 0.650 49 H C -0.190 175.142 175.328 0.007 0.000 1.487 49 H CA 0.425 56.484 56.048 0.019 0.000 1.259 49 H CB -0.607 29.190 29.762 0.057 0.000 3.184 49 H HN 1.065 nan 8.280 nan 0.000 0.545 50 R N 2.381 122.910 120.500 0.049 0.000 2.670 50 R HA 0.576 4.916 4.340 0.000 0.000 0.289 50 R C -0.348 175.971 176.300 0.031 0.000 0.965 50 R CA -1.123 54.999 56.100 0.036 0.000 0.899 50 R CB 2.211 32.515 30.300 0.007 0.000 1.173 50 R HN 0.552 nan 8.270 nan 0.000 0.456 51 E N 2.258 122.481 120.200 0.038 0.000 2.437 51 E HA 0.179 4.529 4.350 0.000 0.000 0.263 51 E C -0.988 175.639 176.600 0.045 0.000 1.030 51 E CA -0.091 56.335 56.400 0.042 0.000 0.934 51 E CB 0.893 30.613 29.700 0.033 0.000 0.943 51 E HN 0.446 nan 8.360 nan 0.000 0.444 52 V N 2.827 122.782 119.914 0.069 0.000 3.249 52 V HA 0.196 4.316 4.120 0.000 0.000 0.268 52 V C -0.995 175.167 176.094 0.113 0.000 1.840 52 V CA -0.023 62.326 62.300 0.081 0.000 1.002 52 V CB 1.415 33.285 31.823 0.078 0.000 1.310 52 V HN 1.104 nan 8.190 nan 0.000 0.473 53 K N 0.559 121.020 120.400 0.101 0.000 1.850 53 K HA -0.228 4.092 4.320 0.000 0.000 0.415 53 K C 0.033 176.653 176.600 0.034 0.000 1.767 53 K CA 1.936 58.268 56.287 0.076 0.000 0.759 53 K CB -1.537 31.025 32.500 0.103 0.000 1.141 53 K HN 1.909 nan 8.250 nan 0.000 0.757 54 I N 0.000 120.571 120.570 0.001 0.000 0.000 54 I HA 0.000 4.170 4.170 0.000 0.000 0.000 54 I CA 0.000 61.294 61.300 -0.011 0.000 0.000 54 I CB 0.000 37.979 38.000 -0.035 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000