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 2z4k_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.751 176.117 -0.610 0.000 1.063 3 I CA 0.000 60.771 61.300 -0.881 0.000 1.566 3 I CB 0.000 37.694 38.000 -0.509 0.000 1.214 4 K N 3.332 123.398 120.400 -0.556 0.000 2.130 4 K HA 0.813 5.133 4.320 0.000 0.000 0.268 4 K C -0.607 175.865 176.600 -0.212 0.000 0.983 4 K CA -0.838 55.285 56.287 -0.272 0.000 0.893 4 K CB 2.683 35.091 32.500 -0.153 0.000 1.066 4 K HN 0.113 nan 8.250 nan 0.000 0.450 5 V N 3.364 123.216 119.914 -0.104 0.000 2.555 5 V HA 0.254 4.374 4.120 0.000 0.000 0.283 5 V C 0.315 176.416 176.094 0.013 0.000 1.020 5 V CA -0.639 61.647 62.300 -0.023 0.000 0.883 5 V CB 1.097 32.915 31.823 -0.008 0.000 1.030 5 V HN 0.849 nan 8.190 nan 0.000 0.448 6 R N 2.121 122.643 120.500 0.036 0.000 2.167 6 R HA 0.226 4.566 4.340 0.000 0.000 0.195 6 R C -0.097 176.251 176.300 0.080 0.000 1.027 6 R CA 0.282 56.404 56.100 0.037 0.000 1.114 6 R CB 0.440 30.752 30.300 0.020 0.000 1.075 6 R HN 0.741 nan 8.270 nan 0.000 0.538 7 E N 2.552 122.832 120.200 0.133 0.000 2.755 7 E HA -0.253 4.097 4.350 0.000 0.000 0.164 7 E C -0.856 175.842 176.600 0.164 0.000 1.934 7 E CA 0.589 57.149 56.400 0.266 0.000 0.658 7 E CB -1.253 28.742 29.700 0.491 0.000 1.053 7 E HN 0.383 nan 8.360 nan 0.000 0.334 8 N N 2.019 120.775 118.700 0.093 0.000 2.305 8 N HA 0.041 4.781 4.740 0.000 0.000 0.232 8 N C -0.327 175.081 175.510 -0.171 0.000 1.274 8 N CA 1.192 54.224 53.050 -0.029 0.000 0.870 8 N CB 0.494 38.988 38.487 0.011 0.000 1.105 8 N HN 0.529 nan 8.380 nan 0.000 0.436 9 E N -0.407 119.634 120.200 -0.266 0.000 7.553 9 E HA -0.118 4.232 4.350 0.000 0.000 0.436 9 E C -2.728 173.301 176.600 -0.952 0.000 0.418 9 E CA -0.186 55.984 56.400 -0.383 0.000 0.779 9 E CB -0.517 29.103 29.700 -0.134 0.000 0.959 9 E HN 0.470 nan 8.360 nan 0.000 0.263 10 P HA 0.312 nan 4.420 nan 0.000 0.268 10 P C -0.468 176.531 177.300 -0.502 0.000 1.204 10 P CA 0.169 62.933 63.100 -0.560 0.000 0.768 10 P CB -0.126 31.437 31.700 -0.229 0.000 0.842 11 F N -0.352 119.601 119.950 0.004 0.000 3.572 11 F HA 0.142 4.669 4.527 0.000 0.000 0.375 11 F C -0.602 175.202 175.800 0.006 0.000 1.152 11 F CA -1.757 56.247 58.000 0.005 0.000 1.445 11 F CB -1.228 37.776 39.000 0.007 0.000 1.917 11 F HN 0.020 nan 8.300 nan 0.000 0.797 12 D N 2.662 123.189 120.400 0.212 0.000 2.709 12 D HA 0.103 4.743 4.640 0.000 0.000 0.231 12 D C -0.080 176.298 176.300 0.130 0.000 1.107 12 D CA 0.804 54.888 54.000 0.141 0.000 1.329 12 D CB 0.840 41.688 40.800 0.079 0.000 1.138 12 D HN 0.417 nan 8.370 nan 0.000 0.475 13 V N 0.461 120.477 119.914 0.171 0.000 2.577 13 V HA 0.489 4.609 4.120 0.000 0.000 0.303 13 V C 0.870 177.015 176.094 0.085 0.000 1.042 13 V CA -0.500 61.848 62.300 0.080 0.000 0.872 13 V CB 1.767 33.579 31.823 -0.019 0.000 0.998 13 V HN 0.277 nan 8.190 nan 0.000 0.423 14 A N 6.075 128.928 122.820 0.054 0.000 1.873 14 A HA 0.089 4.409 4.320 0.000 0.000 0.215 14 A C 1.499 179.116 177.584 0.054 0.000 1.186 14 A CA 1.393 53.462 52.037 0.054 0.000 0.616 14 A CB -0.373 18.651 19.000 0.040 0.000 0.823 14 A HN 1.449 nan 8.150 nan 0.000 0.442 15 L N -2.130 119.116 121.223 0.039 0.000 4.040 15 L HA -0.220 4.120 4.340 0.000 0.000 0.410 15 L C 1.367 178.289 176.870 0.086 0.000 1.187 15 L CA 1.158 56.028 54.840 0.050 0.000 0.956 15 L CB -1.674 40.419 42.059 0.057 0.000 2.022 15 L HN 0.597 nan 8.230 nan 0.000 0.897 16 R N 0.308 120.849 120.500 0.068 0.000 2.193 16 R HA -0.057 4.283 4.340 0.000 0.000 0.229 16 R C 1.976 178.339 176.300 0.106 0.000 1.110 16 R CA 1.186 57.332 56.100 0.077 0.000 0.988 16 R CB -0.030 30.300 30.300 0.050 0.000 0.871 16 R HN 0.374 nan 8.270 nan 0.000 0.458 17 R N -0.589 119.960 120.500 0.083 0.000 2.244 17 R HA -0.221 4.119 4.340 0.000 0.000 0.252 17 R C 1.820 178.178 176.300 0.097 0.000 1.177 17 R CA 1.257 57.395 56.100 0.063 0.000 1.004 17 R CB -0.887 29.427 30.300 0.024 0.000 0.873 17 R HN 0.277 nan 8.270 nan 0.000 0.469 18 F N 2.038 121.987 119.950 -0.002 0.000 2.046 18 F HA -0.209 4.318 4.527 0.000 0.000 0.297 18 F C 2.051 177.851 175.800 0.000 0.000 1.123 18 F CA 1.623 59.623 58.000 -0.001 0.000 1.199 18 F CB -0.311 38.691 39.000 0.003 0.000 0.972 18 F HN -0.111 nan 8.300 nan 0.000 0.474 19 K N -0.236 120.390 120.400 0.377 0.000 2.113 19 K HA -0.211 4.109 4.320 0.000 0.000 0.208 19 K C 1.403 178.090 176.600 0.144 0.000 1.047 19 K CA 1.780 58.201 56.287 0.223 0.000 0.928 19 K CB -0.277 32.288 32.500 0.109 0.000 0.716 19 K HN 0.136 nan 8.250 nan 0.000 0.446 20 R N 0.531 121.092 120.500 0.103 0.000 2.541 20 R HA 0.034 4.374 4.340 0.000 0.000 0.245 20 R C 0.742 177.054 176.300 0.019 0.000 1.154 20 R CA 0.448 56.578 56.100 0.050 0.000 1.179 20 R CB -0.007 30.314 30.300 0.034 0.000 1.189 20 R HN 0.180 nan 8.270 nan 0.000 0.526 21 S N -3.251 112.460 115.700 0.018 0.000 2.993 21 S HA 0.140 4.611 4.470 0.000 0.000 0.257 21 S C 0.860 175.445 174.600 -0.026 0.000 0.997 21 S CA -0.026 58.147 58.200 -0.046 0.000 1.191 21 S CB -0.398 62.709 63.200 -0.154 0.000 1.143 21 S HN 0.374 nan 8.310 nan 0.000 0.655 22 C N -1.095 118.228 119.300 0.039 0.000 3.409 22 C HA 0.455 4.915 4.460 0.000 0.000 0.297 22 C C 0.724 175.753 174.990 0.065 0.000 2.229 22 C CA -0.013 59.038 59.018 0.056 0.000 1.497 22 C CB -0.467 27.336 27.740 0.105 0.000 1.699 22 C HN 0.305 nan 8.230 nan 0.000 0.615 23 E N 1.614 121.871 120.200 0.094 0.000 4.145 23 E HA 0.403 4.753 4.350 0.000 0.000 0.483 23 E C 0.370 177.003 176.600 0.055 0.000 0.739 23 E CA -0.104 56.336 56.400 0.067 0.000 2.968 23 E CB -0.240 29.499 29.700 0.065 0.000 2.129 23 E HN 0.508 nan 8.360 nan 0.000 0.614 24 K N -1.105 119.322 120.400 0.045 0.000 1.792 24 K HA -0.237 4.083 4.320 0.000 0.000 0.412 24 K C 0.318 176.936 176.600 0.030 0.000 1.788 24 K CA 1.074 57.383 56.287 0.037 0.000 0.707 24 K CB -1.502 31.024 32.500 0.044 0.000 1.113 24 K HN 0.547 nan 8.250 nan 0.000 0.728 25 A N -0.300 122.537 122.820 0.027 0.000 2.339 25 A HA 0.381 4.701 4.320 0.000 0.000 0.272 25 A C 1.732 179.330 177.584 0.023 0.000 1.182 25 A CA 2.482 54.534 52.037 0.024 0.000 0.819 25 A CB -0.929 18.084 19.000 0.021 0.000 1.115 25 A HN 1.784 nan 8.150 nan 0.000 0.512 26 G N -2.313 106.500 108.800 0.022 0.000 4.148 26 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 26 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 26 G C 1.152 176.064 174.900 0.021 0.000 1.373 26 G CA 1.162 46.273 45.100 0.018 0.000 0.940 26 G HN 1.411 nan 8.290 nan 0.000 0.610 27 V N 1.254 121.181 119.914 0.022 0.000 2.649 27 V HA 0.275 4.395 4.120 0.000 0.000 0.248 27 V C 2.583 178.695 176.094 0.029 0.000 1.054 27 V CA 2.079 64.393 62.300 0.023 0.000 1.073 27 V CB 0.319 32.155 31.823 0.023 0.000 0.699 27 V HN 0.467 nan 8.190 nan 0.000 0.463 28 L N 0.021 121.261 121.223 0.028 0.000 2.084 28 L HA 0.083 4.423 4.340 0.000 0.000 0.202 28 L C 2.501 179.388 176.870 0.029 0.000 1.074 28 L CA 1.462 56.318 54.840 0.026 0.000 0.757 28 L CB -0.412 41.660 42.059 0.022 0.000 0.918 28 L HN 0.273 nan 8.230 nan 0.000 0.444 29 A N -0.668 122.169 122.820 0.029 0.000 2.076 29 A HA -0.267 4.053 4.320 0.000 0.000 0.220 29 A C 2.142 179.756 177.584 0.049 0.000 1.160 29 A CA 1.879 53.935 52.037 0.032 0.000 0.653 29 A CB -0.544 18.474 19.000 0.029 0.000 0.801 29 A HN 0.633 nan 8.150 nan 0.000 0.455 30 E N -0.353 119.884 120.200 0.061 0.000 2.076 30 E HA -0.061 4.289 4.350 0.000 0.000 0.190 30 E C 1.153 177.820 176.600 0.113 0.000 0.979 30 E CA 1.252 57.716 56.400 0.107 0.000 0.807 30 E CB 0.089 29.838 29.700 0.081 0.000 0.761 30 E HN 0.345 nan 8.360 nan 0.000 0.454 31 V N 1.435 121.389 119.914 0.066 0.000 3.649 31 V HA 0.057 4.177 4.120 0.000 0.000 0.275 31 V C 2.105 178.212 176.094 0.021 0.000 1.281 31 V CA 0.344 62.673 62.300 0.047 0.000 1.143 31 V CB -0.312 31.534 31.823 0.039 0.000 0.892 31 V HN 0.206 nan 8.190 nan 0.000 0.441 32 R N 0.839 121.350 120.500 0.018 0.000 2.096 32 R HA -0.123 4.217 4.340 0.000 0.000 0.229 32 R C 1.980 178.273 176.300 -0.013 0.000 1.134 32 R CA 1.541 57.643 56.100 0.004 0.000 0.917 32 R CB 0.003 30.306 30.300 0.005 0.000 0.832 32 R HN 0.387 nan 8.270 nan 0.000 0.430 33 R N 0.137 120.617 120.500 -0.033 0.000 2.568 33 R HA 0.058 4.398 4.340 0.000 0.000 0.206 33 R C 0.461 176.706 176.300 -0.093 0.000 1.178 33 R CA -0.222 55.841 56.100 -0.061 0.000 1.040 33 R CB 0.108 30.360 30.300 -0.081 0.000 1.562 33 R HN 0.235 nan 8.270 nan 0.000 0.512 34 R N 0.481 120.900 120.500 -0.135 0.000 3.151 34 R HA -0.003 4.337 4.340 0.000 0.000 0.283 34 R C 0.808 176.926 176.300 -0.305 0.000 1.140 34 R CA 0.028 56.030 56.100 -0.163 0.000 1.162 34 R CB 0.008 30.211 30.300 -0.161 0.000 1.121 34 R HN 0.435 nan 8.270 nan 0.000 0.552 35 E N -1.550 118.406 120.200 -0.406 0.000 3.400 35 E HA 0.254 4.604 4.350 0.000 0.000 0.416 35 E C 0.527 176.518 176.600 -1.015 0.000 0.439 35 E CA -0.178 55.872 56.400 -0.583 0.000 2.569 35 E CB 0.180 29.483 29.700 -0.661 0.000 2.190 35 E HN 0.540 nan 8.360 nan 0.000 0.497 36 F N -3.043 116.362 119.950 -0.909 0.000 2.072 36 F HA 0.084 4.611 4.527 0.000 0.000 0.284 36 F C 0.522 176.045 175.800 -0.461 0.000 0.941 36 F CA -0.077 57.608 58.000 -0.524 0.000 1.151 36 F CB 0.346 39.196 39.000 -0.248 0.000 1.308 36 F HN 0.436 nan 8.300 nan 0.000 0.677 37 Y N 0.097 120.523 120.300 0.209 0.000 2.818 37 Y HA -0.495 4.055 4.550 0.000 0.000 0.487 37 Y C 1.759 177.716 175.900 0.094 0.000 1.146 37 Y CA 1.712 59.878 58.100 0.110 0.000 2.839 37 Y CB -1.272 37.227 38.460 0.066 0.000 0.893 37 Y HN 0.328 nan 8.280 nan 0.000 0.545 38 E N -0.248 120.091 120.200 0.232 0.000 2.576 38 E HA 0.196 4.546 4.350 0.000 0.000 0.214 38 E C 1.094 177.766 176.600 0.120 0.000 0.859 38 E CA 0.531 57.019 56.400 0.147 0.000 1.399 38 E CB -0.211 29.568 29.700 0.133 0.000 1.374 38 E HN 0.303 nan 8.360 nan 0.000 0.718 39 K N 1.650 122.156 120.400 0.176 0.000 2.211 39 K HA -0.044 4.276 4.320 0.000 0.000 0.204 39 K C -0.847 175.797 176.600 0.073 0.000 1.047 39 K CA 1.769 58.175 56.287 0.198 0.000 0.935 39 K CB -0.639 32.111 32.500 0.416 0.000 0.728 39 K HN 0.340 nan 8.250 nan 0.000 0.452 40 P HA -0.138 nan 4.420 nan 0.000 0.215 40 P C 1.192 178.435 177.300 -0.095 0.000 1.157 40 P CA 1.610 64.588 63.100 -0.204 0.000 0.856 40 P CB -0.226 31.305 31.700 -0.281 0.000 0.786 41 T N -3.121 111.410 114.554 -0.039 0.000 3.093 41 T HA -0.083 4.268 4.350 0.000 0.000 0.270 41 T C 1.353 176.045 174.700 -0.012 0.000 1.170 41 T CA 1.879 63.968 62.100 -0.019 0.000 1.072 41 T CB -1.254 67.617 68.868 0.005 0.000 0.863 41 T HN 0.355 nan 8.240 nan 0.000 0.562 42 T N -1.464 113.084 114.554 -0.011 0.000 3.413 42 T HA 0.260 4.610 4.350 0.000 0.000 0.187 42 T C 1.481 176.175 174.700 -0.010 0.000 0.961 42 T CA 0.356 62.456 62.100 -0.001 0.000 1.085 42 T CB -0.346 68.533 68.868 0.019 0.000 1.345 42 T HN 0.137 nan 8.240 nan 0.000 0.326 43 E N 1.424 121.626 120.200 0.003 0.000 2.253 43 E HA -0.177 4.173 4.350 0.000 0.000 0.202 43 E C 2.136 178.714 176.600 -0.037 0.000 1.014 43 E CA 1.483 57.884 56.400 0.003 0.000 0.823 43 E CB -0.119 29.609 29.700 0.046 0.000 0.736 43 E HN 0.415 nan 8.360 nan 0.000 0.478 44 R N -0.623 119.830 120.500 -0.078 0.000 2.128 44 R HA 0.240 4.580 4.340 0.000 0.000 0.211 44 R C 1.785 178.045 176.300 -0.066 0.000 1.067 44 R CA 0.865 56.905 56.100 -0.101 0.000 1.010 44 R CB 0.090 30.287 30.300 -0.172 0.000 0.922 44 R HN -0.023 nan 8.270 nan 0.000 0.457 45 K N 0.272 120.641 120.400 -0.052 0.000 2.525 45 K HA 0.071 4.391 4.320 0.000 0.000 0.192 45 K C 1.135 177.721 176.600 -0.024 0.000 1.029 45 K CA 0.419 56.684 56.287 -0.035 0.000 1.029 45 K CB 0.251 32.735 32.500 -0.028 0.000 0.814 45 K HN 0.052 nan 8.250 nan 0.000 0.503 46 R N -0.595 119.892 120.500 -0.022 0.000 2.300 46 R HA 0.134 4.474 4.340 0.000 0.000 0.199 46 R C 1.885 178.176 176.300 -0.014 0.000 0.920 46 R CA 0.272 56.364 56.100 -0.013 0.000 1.046 46 R CB 0.279 30.575 30.300 -0.006 0.000 0.984 46 R HN 0.064 nan 8.270 nan 0.000 0.493 47 A N 2.206 125.013 122.820 -0.021 0.000 1.930 47 A HA -0.220 4.101 4.320 0.000 0.000 0.217 47 A C 2.005 179.578 177.584 -0.018 0.000 1.175 47 A CA 1.601 53.625 52.037 -0.021 0.000 0.627 47 A CB -0.171 18.812 19.000 -0.029 0.000 0.815 47 A HN 0.255 nan 8.150 nan 0.000 0.443 48 K N 0.226 120.615 120.400 -0.018 0.000 2.211 48 K HA 0.195 4.515 4.320 0.000 0.000 0.203 48 K C 1.688 178.281 176.600 -0.012 0.000 1.050 48 K CA 1.486 57.764 56.287 -0.015 0.000 0.945 48 K CB -0.623 31.868 32.500 -0.016 0.000 0.732 48 K HN 0.218 nan 8.250 nan 0.000 0.451 49 A N 1.122 123.936 122.820 -0.010 0.000 1.978 49 A HA -0.193 4.127 4.320 0.000 0.000 0.220 49 A C 2.320 179.900 177.584 -0.007 0.000 1.170 49 A CA 2.059 54.092 52.037 -0.007 0.000 0.636 49 A CB -0.760 18.237 19.000 -0.006 0.000 0.810 49 A HN 0.625 nan 8.150 nan 0.000 0.448 50 S N -1.300 114.396 115.700 -0.008 0.000 2.475 50 S HA 0.376 4.846 4.470 0.000 0.000 0.224 50 S C 2.009 176.604 174.600 -0.008 0.000 1.042 50 S CA 0.857 59.053 58.200 -0.007 0.000 0.935 50 S CB -0.406 62.790 63.200 -0.007 0.000 0.801 50 S HN 0.848 nan 8.310 nan 0.000 0.509 51 A N 1.609 124.422 122.820 -0.010 0.000 2.131 51 A HA 0.063 4.383 4.320 0.000 0.000 0.220 51 A C 2.247 179.825 177.584 -0.010 0.000 1.158 51 A CA 1.286 53.316 52.037 -0.011 0.000 0.665 51 A CB -1.155 17.837 19.000 -0.014 0.000 0.795 51 A HN 0.637 nan 8.150 nan 0.000 0.460 52 V N -1.325 118.584 119.914 -0.009 0.000 2.469 52 V HA -0.076 4.044 4.120 0.000 0.000 0.251 52 V C 0.968 177.058 176.094 -0.007 0.000 1.064 52 V CA 2.456 64.752 62.300 -0.008 0.000 1.066 52 V CB -0.399 31.421 31.823 -0.006 0.000 0.667 52 V HN 0.623 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.396 120.400 -0.007 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543