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 2rfk_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRIRKcPKcG RYTLKEVcPV cGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.855 175.800 0.091 0.000 0.967 3 F CA 0.000 58.076 58.000 0.127 0.000 1.383 3 F CB 0.000 39.160 39.000 0.267 0.000 1.145 4 R N 0.142 120.794 120.500 0.254 0.000 2.435 4 R HA 0.422 4.762 4.340 0.000 0.000 0.221 4 R C -0.017 176.369 176.300 0.143 0.000 0.885 4 R CA 0.225 56.409 56.100 0.140 0.000 1.018 4 R CB 1.080 31.420 30.300 0.066 0.000 1.259 4 R HN 0.439 nan 8.270 nan 0.000 0.597 5 I N 2.842 123.527 120.570 0.193 0.000 2.474 5 I HA 0.181 4.351 4.170 0.000 0.000 0.287 5 I C 0.281 176.519 176.117 0.202 0.000 1.048 5 I CA 0.007 61.424 61.300 0.194 0.000 1.383 5 I CB 0.645 38.768 38.000 0.206 0.000 1.412 5 I HN -0.127 nan 8.210 nan 0.000 0.531 6 R N 4.953 125.572 120.500 0.197 0.000 2.836 6 R HA 0.678 5.019 4.340 0.000 0.000 0.269 6 R C -1.142 175.181 176.300 0.039 0.000 1.010 6 R CA -1.177 54.986 56.100 0.104 0.000 0.930 6 R CB 2.574 32.912 30.300 0.064 0.000 1.218 6 R HN 0.464 nan 8.270 nan 0.000 0.473 7 K N 0.581 120.935 120.400 -0.077 0.000 2.535 7 K HA 0.313 4.633 4.320 0.000 0.000 0.251 7 K C -1.167 175.354 176.600 -0.131 0.000 0.942 7 K CA -0.636 55.525 56.287 -0.209 0.000 0.798 7 K CB 2.316 34.600 32.500 -0.359 0.000 1.267 7 K HN 0.537 nan 8.250 nan 0.000 0.434 8 c N 4.310 122.841 118.600 -0.116 0.000 2.590 8 c HA 0.015 4.585 4.570 0.000 0.000 0.411 8 c C -1.003 173.031 174.090 -0.093 0.000 1.420 8 c CA -1.120 55.162 56.329 -0.079 0.000 1.643 8 c CB -0.303 42.170 42.510 -0.062 0.000 2.528 8 c HN 0.656 nan 8.230 nan 0.000 0.606 9 P HA -0.112 nan 4.420 nan 0.000 0.213 9 P C 1.344 178.613 177.300 -0.053 0.000 1.170 9 P CA 1.507 64.568 63.100 -0.064 0.000 0.889 9 P CB -0.026 31.646 31.700 -0.045 0.000 0.782 10 K N -0.256 120.121 120.400 -0.039 0.000 2.147 10 K HA -0.133 4.187 4.320 0.000 0.000 0.205 10 K C 2.044 178.624 176.600 -0.034 0.000 1.049 10 K CA 1.973 58.242 56.287 -0.030 0.000 0.936 10 K CB -1.332 31.156 32.500 -0.020 0.000 0.722 10 K HN 0.302 nan 8.250 nan 0.000 0.446 11 c N -1.510 117.065 118.600 -0.043 0.000 3.188 11 c HA 0.565 5.135 4.570 0.000 0.000 0.315 11 c C 1.849 175.905 174.090 -0.057 0.000 1.285 11 c CA 0.097 56.402 56.329 -0.039 0.000 1.729 11 c CB -0.087 42.407 42.510 -0.028 0.000 2.257 11 c HN 0.715 nan 8.230 nan 0.000 0.645 12 G N 1.357 110.100 108.800 -0.094 0.000 2.267 12 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 12 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 12 G C 0.437 175.216 174.900 -0.202 0.000 0.998 12 G CA 0.516 45.527 45.100 -0.148 0.000 0.620 12 G HN 0.933 nan 8.290 nan 0.000 0.529 13 R N -0.075 120.358 120.500 -0.111 0.000 2.756 13 R HA 0.399 4.740 4.340 0.000 0.000 0.264 13 R C -0.176 176.057 176.300 -0.112 0.000 1.026 13 R CA -0.015 56.053 56.100 -0.052 0.000 1.121 13 R CB 0.060 30.360 30.300 0.001 0.000 0.999 13 R HN 0.287 nan 8.270 nan 0.000 0.449 14 Y N 0.352 120.659 120.300 0.012 0.000 2.453 14 Y HA 0.372 4.922 4.550 0.000 0.000 0.326 14 Y C 0.785 176.695 175.900 0.016 0.000 1.186 14 Y CA 0.225 58.334 58.100 0.016 0.000 1.200 14 Y CB 2.228 40.700 38.460 0.020 0.000 1.247 14 Y HN 0.672 nan 8.280 nan 0.000 0.482 15 T N 0.535 115.213 114.554 0.206 0.000 2.686 15 T HA 0.300 4.650 4.350 0.000 0.000 0.308 15 T C -0.571 174.190 174.700 0.102 0.000 1.667 15 T CA -0.578 61.591 62.100 0.115 0.000 0.987 15 T CB 0.409 69.317 68.868 0.067 0.000 1.652 15 T HN 0.586 nan 8.240 nan 0.000 0.496 16 L N 0.467 121.731 121.223 0.069 0.000 2.575 16 L HA 0.419 4.759 4.340 0.000 0.000 0.228 16 L C 1.155 178.052 176.870 0.046 0.000 1.075 16 L CA -0.165 54.710 54.840 0.059 0.000 0.867 16 L CB 0.016 42.102 42.059 0.045 0.000 1.097 16 L HN 0.401 nan 8.230 nan 0.000 0.485 17 K N 0.810 121.233 120.400 0.038 0.000 2.219 17 K HA 0.055 4.375 4.320 0.000 0.000 0.258 17 K C 0.457 177.072 176.600 0.025 0.000 1.008 17 K CA -0.142 56.162 56.287 0.028 0.000 0.928 17 K CB 0.855 33.369 32.500 0.023 0.000 0.983 17 K HN 0.040 nan 8.250 nan 0.000 0.484 18 E N 0.352 120.564 120.200 0.019 0.000 2.447 18 E HA 0.012 4.362 4.350 0.000 0.000 0.195 18 E C -0.107 176.497 176.600 0.007 0.000 1.028 18 E CA 0.232 56.640 56.400 0.013 0.000 0.876 18 E CB 0.539 30.246 29.700 0.012 0.000 0.885 18 E HN 0.234 nan 8.360 nan 0.000 0.500 19 V N 0.902 120.821 119.914 0.008 0.000 2.667 19 V HA 0.179 4.299 4.120 0.000 0.000 0.308 19 V C 0.225 176.322 176.094 0.005 0.000 1.048 19 V CA -1.060 61.243 62.300 0.005 0.000 0.928 19 V CB 1.734 33.560 31.823 0.005 0.000 1.004 19 V HN 0.101 nan 8.190 nan 0.000 0.444 20 c N 6.336 124.937 118.600 0.000 0.000 2.619 20 c HA 0.210 4.781 4.570 0.000 0.000 0.389 20 c C -0.175 173.918 174.090 0.004 0.000 1.314 20 c CA -0.580 55.749 56.329 0.000 0.000 1.678 20 c CB -0.240 42.266 42.510 -0.007 0.000 2.398 20 c HN 0.792 nan 8.230 nan 0.000 0.582 21 P HA -0.146 nan 4.420 nan 0.000 0.219 21 P C 0.222 177.526 177.300 0.007 0.000 1.159 21 P CA 1.642 64.748 63.100 0.010 0.000 0.944 21 P CB 0.024 31.733 31.700 0.015 0.000 0.792 22 V N -1.011 118.907 119.914 0.007 0.000 2.380 22 V HA 0.408 4.528 4.120 0.000 0.000 0.268 22 V C -0.037 176.058 176.094 0.002 0.000 1.008 22 V CA -0.415 61.887 62.300 0.005 0.000 0.823 22 V CB 1.050 32.876 31.823 0.006 0.000 1.053 22 V HN 0.380 nan 8.190 nan 0.000 0.446 23 c N 1.905 120.505 118.600 -0.000 0.000 3.165 23 c HA 0.639 5.209 4.570 0.000 0.000 0.345 23 c C 1.568 175.655 174.090 -0.005 0.000 1.367 23 c CA 0.301 56.627 56.329 -0.004 0.000 1.205 23 c CB 1.285 43.791 42.510 -0.008 0.000 1.447 23 c HN 0.779 nan 8.230 nan 0.000 0.451 24 G N 0.743 109.539 108.800 -0.007 0.000 2.629 24 G HA2 0.210 4.170 3.960 0.000 0.000 0.213 24 G HA3 0.210 4.170 3.960 0.000 0.000 0.213 24 G C 0.500 175.396 174.900 -0.007 0.000 1.425 24 G CA 0.487 45.584 45.100 -0.006 0.000 0.929 24 G HN 0.926 nan 8.290 nan 0.000 0.527 25 E N -0.131 120.063 120.200 -0.010 0.000 3.638 25 E HA 0.243 4.593 4.350 0.000 0.000 0.289 25 E C -0.238 176.355 176.600 -0.010 0.000 1.464 25 E CA -0.453 55.941 56.400 -0.009 0.000 1.396 25 E CB 0.386 30.079 29.700 -0.011 0.000 1.303 25 E HN 0.074 nan 8.360 nan 0.000 0.785 26 K N 1.193 121.586 120.400 -0.011 0.000 2.172 26 K HA 0.113 4.433 4.320 0.000 0.000 0.276 26 K C -0.376 176.214 176.600 -0.017 0.000 1.013 26 K CA -0.230 56.051 56.287 -0.010 0.000 0.913 26 K CB 0.984 33.479 32.500 -0.007 0.000 1.055 26 K HN 0.493 nan 8.250 nan 0.000 0.461 27 T N 0.834 115.379 114.554 -0.014 0.000 2.899 27 T HA 0.275 4.625 4.350 0.000 0.000 0.295 27 T C -0.107 174.577 174.700 -0.026 0.000 1.033 27 T CA -0.447 61.640 62.100 -0.022 0.000 1.084 27 T CB 1.040 69.902 68.868 -0.009 0.000 0.979 27 T HN 0.465 nan 8.240 nan 0.000 0.532 28 K N 1.107 121.482 120.400 -0.041 0.000 2.267 28 K HA 0.583 4.903 4.320 0.000 0.000 0.246 28 K C -0.724 175.846 176.600 -0.049 0.000 0.954 28 K CA -1.014 55.242 56.287 -0.051 0.000 0.824 28 K CB 2.077 34.537 32.500 -0.067 0.000 1.167 28 K HN 0.513 nan 8.250 nan 0.000 0.431 29 V N 3.225 123.098 119.914 -0.069 0.000 2.557 29 V HA -0.102 4.018 4.120 0.000 0.000 0.301 29 V C 1.299 177.332 176.094 -0.101 0.000 1.026 29 V CA 0.621 62.873 62.300 -0.080 0.000 1.137 29 V CB 0.553 32.258 31.823 -0.197 0.000 0.917 29 V HN 1.039 nan 8.190 nan 0.000 0.484 30 A N 4.798 127.631 122.820 0.023 0.000 1.877 30 A HA -0.105 4.215 4.320 0.000 0.000 0.216 30 A C 1.261 178.883 177.584 0.063 0.000 1.186 30 A CA 1.109 53.202 52.037 0.093 0.000 0.620 30 A CB -0.644 18.548 19.000 0.321 0.000 0.822 30 A HN 1.043 nan 8.150 nan 0.000 0.443 31 H N 0.778 119.889 119.070 0.068 0.000 2.928 31 H HA 0.308 4.865 4.556 0.000 0.000 0.338 31 H C -2.650 172.642 175.328 -0.061 0.000 1.047 31 H CA -1.326 54.723 56.048 0.001 0.000 1.435 31 H CB -0.012 29.716 29.762 -0.057 0.000 1.428 31 H HN 0.131 nan 8.280 nan 0.000 0.590 32 P HA 0.181 nan 4.420 nan 0.000 0.274 32 P C -2.428 174.889 177.300 0.029 0.000 1.237 32 P CA -1.439 61.651 63.100 -0.017 0.000 0.793 32 P CB 0.063 31.782 31.700 0.031 0.000 0.977 33 P HA 0.159 nan 4.420 nan 0.000 0.270 33 P C -0.298 177.053 177.300 0.084 0.000 1.223 33 P CA -0.096 63.007 63.100 0.005 0.000 0.785 33 P CB 0.734 32.419 31.700 -0.025 0.000 0.923 34 R N 0.623 121.172 120.500 0.081 0.000 2.539 34 R HA 0.455 4.795 4.340 0.000 0.000 0.275 34 R C -0.153 176.237 176.300 0.151 0.000 1.077 34 R CA -0.216 55.944 56.100 0.101 0.000 1.097 34 R CB 0.210 30.541 30.300 0.053 0.000 1.018 34 R HN 0.434 nan 8.270 nan 0.000 0.483 35 F N 0.338 120.296 119.950 0.013 0.000 2.495 35 F HA 0.366 4.893 4.527 0.000 0.000 0.327 35 F C -0.313 175.498 175.800 0.017 0.000 1.103 35 F CA -0.415 57.596 58.000 0.017 0.000 0.949 35 F CB 2.034 41.042 39.000 0.014 0.000 1.142 35 F HN 0.393 nan 8.300 nan 0.000 0.457 36 S N 6.503 121.932 115.700 -0.450 0.000 2.472 36 S HA 0.465 4.935 4.470 0.000 0.000 0.303 36 S C -1.839 172.544 174.600 -0.362 0.000 1.099 36 S CA -1.893 56.160 58.200 -0.244 0.000 1.077 36 S CB 1.570 64.656 63.200 -0.190 0.000 1.031 36 S HN 0.518 nan 8.310 nan 0.000 0.487 37 P HA -0.075 nan 4.420 nan 0.000 0.218 37 P C 0.856 178.163 177.300 0.011 0.000 1.149 37 P CA 1.020 64.206 63.100 0.142 0.000 0.817 37 P CB 0.192 31.966 31.700 0.124 0.000 0.785 38 E N 0.066 120.224 120.200 -0.070 0.000 2.130 38 E HA -0.170 4.180 4.350 0.000 0.000 0.196 38 E C 0.599 177.110 176.600 -0.149 0.000 0.998 38 E CA 1.097 57.439 56.400 -0.096 0.000 0.806 38 E CB -1.250 28.380 29.700 -0.117 0.000 0.738 38 E HN 0.156 nan 8.360 nan 0.000 0.459 39 D N -1.162 119.068 120.400 -0.283 0.000 2.810 39 D HA -0.155 4.485 4.640 0.000 0.000 0.224 39 D C -1.870 174.302 176.300 -0.213 0.000 1.222 39 D CA 0.419 54.208 54.000 -0.351 0.000 0.698 39 D CB -0.260 40.355 40.800 -0.307 0.000 0.961 39 D HN 0.152 nan 8.370 nan 0.000 0.403 40 P HA -0.121 nan 4.420 nan 0.000 0.221 40 P C 0.642 177.626 177.300 -0.527 0.000 1.145 40 P CA 1.245 64.071 63.100 -0.457 0.000 0.795 40 P CB -0.004 31.276 31.700 -0.700 0.000 0.775 41 Y N -2.709 117.571 120.300 -0.033 0.000 2.557 41 Y HA 0.340 4.890 4.550 0.001 0.000 0.247 41 Y C 2.338 178.283 175.900 0.074 0.000 1.164 41 Y CA -0.217 57.901 58.100 0.030 0.000 1.218 41 Y CB -0.253 38.222 38.460 0.025 0.000 1.210 41 Y HN -0.112 nan 8.280 nan 0.000 0.529 42 G N 0.589 109.464 108.800 0.125 0.000 2.469 42 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 42 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 42 G C 1.438 176.418 174.900 0.134 0.000 1.150 42 G CA 1.430 46.598 45.100 0.115 0.000 0.763 42 G HN 0.296 nan 8.290 nan 0.000 0.561 43 E N -0.049 120.230 120.200 0.131 0.000 2.068 43 E HA -0.261 4.089 4.350 0.000 0.000 0.207 43 E C 2.043 178.757 176.600 0.189 0.000 1.032 43 E CA 1.589 58.070 56.400 0.135 0.000 0.839 43 E CB -0.654 29.118 29.700 0.119 0.000 0.758 43 E HN 0.508 nan 8.360 nan 0.000 0.457 44 Y N 1.014 121.390 120.300 0.126 0.000 2.097 44 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 44 Y C 2.478 178.471 175.900 0.154 0.000 1.152 44 Y CA 2.463 60.645 58.100 0.137 0.000 1.136 44 Y CB -0.501 38.042 38.460 0.139 0.000 0.975 44 Y HN -0.026 nan 8.280 nan 0.000 0.498 45 R N 0.054 120.558 120.500 0.007 0.000 2.096 45 R HA -0.230 4.110 4.340 0.000 0.000 0.240 45 R C 2.511 178.800 176.300 -0.018 0.000 1.139 45 R CA 2.075 58.112 56.100 -0.104 0.000 0.952 45 R CB -0.265 30.043 30.300 0.013 0.000 0.854 45 R HN 0.360 nan 8.270 nan 0.000 0.436 46 R N -0.412 120.108 120.500 0.034 0.000 2.115 46 R HA -0.087 4.253 4.340 0.000 0.000 0.230 46 R C 2.425 178.747 176.300 0.037 0.000 1.111 46 R CA 1.191 57.321 56.100 0.050 0.000 0.976 46 R CB -0.144 30.189 30.300 0.056 0.000 0.870 46 R HN 0.184 nan 8.270 nan 0.000 0.445 47 R N 0.140 120.651 120.500 0.018 0.000 2.080 47 R HA -0.214 4.126 4.340 0.000 0.000 0.236 47 R C 2.089 178.374 176.300 -0.026 0.000 1.137 47 R CA 1.782 57.884 56.100 0.002 0.000 0.943 47 R CB -0.450 29.868 30.300 0.029 0.000 0.846 47 R HN 0.382 nan 8.270 nan 0.000 0.431 48 W N 1.986 123.116 121.300 -0.284 0.000 2.302 48 W HA -0.280 4.381 4.660 0.000 0.000 0.320 48 W C 1.463 177.897 176.519 -0.141 0.000 1.241 48 W CA 1.816 59.005 57.345 -0.261 0.000 1.264 48 W CB -0.341 28.878 29.460 -0.402 0.000 1.154 48 W HN 0.117 nan 8.180 nan 0.000 0.483 49 K N -0.134 120.408 120.400 0.238 0.000 2.025 49 K HA -0.172 4.148 4.320 0.000 0.000 0.207 49 K C 2.293 178.911 176.600 0.030 0.000 1.049 49 K CA 1.480 57.880 56.287 0.188 0.000 0.933 49 K CB -0.353 32.236 32.500 0.149 0.000 0.714 49 K HN 0.028 nan 8.250 nan 0.000 0.438 50 R N 1.089 121.592 120.500 0.004 0.000 2.112 50 R HA -0.197 4.143 4.340 0.000 0.000 0.242 50 R C 2.188 178.446 176.300 -0.070 0.000 1.137 50 R CA 1.881 57.966 56.100 -0.024 0.000 0.944 50 R CB -0.194 30.093 30.300 -0.020 0.000 0.857 50 R HN 0.297 nan 8.270 nan 0.000 0.435 51 E N -0.200 119.919 120.200 -0.135 0.000 2.097 51 E HA -0.205 4.146 4.350 0.000 0.000 0.196 51 E C 1.999 178.478 176.600 -0.202 0.000 1.000 51 E CA 1.514 57.793 56.400 -0.202 0.000 0.804 51 E CB -0.081 29.414 29.700 -0.343 0.000 0.740 51 E HN 0.176 nan 8.360 nan 0.000 0.454 52 V N 0.984 120.769 119.914 -0.214 0.000 2.667 52 V HA -0.145 3.975 4.120 0.000 0.000 0.252 52 V C 1.254 177.310 176.094 -0.064 0.000 1.065 52 V CA 1.116 63.327 62.300 -0.148 0.000 1.083 52 V CB -0.176 31.607 31.823 -0.066 0.000 0.692 52 V HN 0.201 nan 8.190 nan 0.000 0.468 53 L N -1.430 119.766 121.223 -0.045 0.000 2.678 53 L HA 0.730 5.070 4.340 0.000 0.000 0.250 53 L C 0.670 177.524 176.870 -0.027 0.000 1.455 53 L CA -0.298 54.528 54.840 -0.023 0.000 0.823 53 L CB 0.066 42.125 42.059 -0.001 0.000 1.107 53 L HN 0.001 nan 8.230 nan 0.000 0.514 54 G N 1.354 110.131 108.800 -0.039 0.000 2.130 54 G HA2 -0.197 3.764 3.960 0.000 0.000 0.234 54 G HA3 -0.197 3.764 3.960 0.000 0.000 0.234 54 G C -0.085 174.800 174.900 -0.025 0.000 0.562 54 G CA 1.032 46.111 45.100 -0.034 0.000 1.039 54 G HN 0.596 nan 8.290 nan 0.000 0.378 55 I N 0.000 120.554 120.570 -0.027 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.290 61.300 -0.017 0.000 0.000 55 I CB 0.000 37.994 38.000 -0.010 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000