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 2k1o_1_A DATA FIRST_RESID 21 DATA SEQUENCE KRNFSVTFYL SKEEHDVLRR LADEEVESVN SFVKRHILKT IIYKKGTNQD DATA SEQUENCE SSIN 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 21 K HA 0.000 4.346 4.320 0.043 0.000 0.191 21 K C 0.000 176.628 176.600 0.046 0.000 0.988 21 K CA 0.000 56.309 56.287 0.037 0.000 0.838 21 K CB 0.000 32.519 32.500 0.032 0.000 1.064 22 R N 0.625 121.169 120.500 0.074 0.000 2.836 22 R HA 0.501 4.869 4.340 0.047 0.000 0.269 22 R C -1.453 174.932 176.300 0.141 0.000 1.010 22 R CA -1.181 54.974 56.100 0.091 0.000 0.930 22 R CB 2.192 32.566 30.300 0.124 0.000 1.218 22 R HN 0.461 8.781 8.270 0.084 0.000 0.473 23 N N 0.487 119.263 118.700 0.127 0.000 2.284 23 N HA 0.262 5.156 4.740 0.258 0.000 0.289 23 N C -1.633 173.969 175.510 0.153 0.000 1.179 23 N CA -0.457 52.700 53.050 0.178 0.000 0.774 23 N CB 1.834 40.373 38.487 0.086 0.000 1.548 23 N HN 0.118 8.522 8.380 0.040 0.000 0.473 24 F N 1.760 121.719 119.950 0.014 0.000 2.366 24 F HA 0.216 4.754 4.527 0.017 0.000 0.366 24 F C 0.162 175.976 175.800 0.023 0.000 1.096 24 F CA -0.746 57.265 58.000 0.018 0.000 1.060 24 F CB 0.800 39.811 39.000 0.018 0.000 1.282 24 F HN 0.188 8.718 8.300 0.384 0.000 0.450 25 S N 4.940 120.687 115.700 0.078 0.000 2.600 25 S HA 0.120 4.634 4.470 0.073 0.000 0.265 25 S C -0.588 174.071 174.600 0.098 0.000 1.325 25 S CA -0.271 57.968 58.200 0.065 0.000 1.002 25 S CB 0.730 63.937 63.200 0.012 0.000 0.921 25 S HN 0.200 8.493 8.310 -0.028 0.000 0.554 26 V N 3.115 123.084 119.914 0.092 0.000 2.686 26 V HA 0.146 4.360 4.120 0.156 0.000 0.306 26 V C -1.543 174.599 176.094 0.079 0.000 1.065 26 V CA 0.670 63.053 62.300 0.139 0.000 0.894 26 V CB 2.261 34.204 31.823 0.200 0.000 1.004 26 V HN 0.331 8.558 8.190 0.062 0.000 0.424 27 T N 5.876 120.500 114.554 0.117 0.000 3.172 27 T HA 0.328 4.534 4.350 -0.239 0.000 0.320 27 T C -1.175 173.584 174.700 0.099 0.000 1.085 27 T CA -0.081 61.997 62.100 -0.037 0.000 1.052 27 T CB 0.529 69.377 68.868 -0.033 0.000 1.107 27 T HN -0.243 8.124 8.240 0.212 0.000 0.458 28 F N 4.254 124.190 119.950 -0.023 0.000 2.985 28 F HA 0.308 4.889 4.527 0.091 0.000 0.322 28 F C -2.403 173.370 175.800 -0.045 0.000 1.187 28 F CA -0.833 57.184 58.000 0.029 0.000 0.910 28 F CB 0.726 39.763 39.000 0.061 0.000 1.411 28 F HN -0.138 7.746 8.300 -0.692 0.000 0.492 29 Y N -0.535 119.957 120.300 0.320 0.000 2.536 29 Y HA 0.284 4.898 4.550 0.107 0.000 0.347 29 Y C -0.914 175.144 175.900 0.264 0.000 1.000 29 Y CA -0.156 58.059 58.100 0.193 0.000 1.051 29 Y CB 1.784 40.308 38.460 0.108 0.000 1.259 29 Y HN -0.080 8.566 8.280 0.609 0.000 0.468 30 L N 1.094 122.564 121.223 0.412 0.000 2.397 30 L HA 0.351 4.849 4.340 0.262 0.000 0.251 30 L C -0.852 176.152 176.870 0.224 0.000 1.064 30 L CA -1.175 53.844 54.840 0.300 0.000 0.859 30 L CB 2.886 45.138 42.059 0.320 0.000 1.468 30 L HN -0.102 8.389 8.230 0.436 0.000 0.411 31 S N 1.202 117.000 115.700 0.163 0.000 2.614 31 S HA 0.165 4.692 4.470 0.095 0.000 0.265 31 S C 0.824 175.493 174.600 0.114 0.000 1.303 31 S CA -0.441 57.827 58.200 0.113 0.000 1.000 31 S CB 0.996 64.246 63.200 0.083 0.000 0.935 31 S HN 0.015 8.421 8.310 0.161 0.000 0.551 32 K N 3.741 124.186 120.400 0.075 0.000 2.020 32 K HA -0.388 3.963 4.320 0.053 0.000 0.212 32 K C 2.107 178.756 176.600 0.081 0.000 1.050 32 K CA 3.865 60.189 56.287 0.062 0.000 0.929 32 K CB -0.269 32.252 32.500 0.034 0.000 0.714 32 K HN 0.678 8.962 8.250 0.058 0.000 0.443 33 E N -1.895 118.344 120.200 0.064 0.000 2.106 33 E HA -0.241 4.136 4.350 0.045 0.000 0.192 33 E C 2.289 178.927 176.600 0.063 0.000 0.984 33 E CA 3.295 59.727 56.400 0.053 0.000 0.806 33 E CB -0.998 28.724 29.700 0.038 0.000 0.750 33 E HN 0.352 8.745 8.360 0.055 0.000 0.458 34 E N -0.293 119.956 120.200 0.082 0.000 2.051 34 E HA -0.276 4.108 4.350 0.056 0.000 0.192 34 E C 2.028 178.685 176.600 0.096 0.000 0.991 34 E CA 2.759 59.210 56.400 0.084 0.000 0.799 34 E CB -0.802 28.961 29.700 0.104 0.000 0.748 34 E HN 0.236 8.648 8.360 0.086 0.000 0.449 35 H N -0.781 118.312 119.070 0.038 0.000 2.387 35 H HA -0.268 4.306 4.556 0.029 0.000 0.299 35 H C 2.353 177.675 175.328 -0.009 0.000 1.090 35 H CA 3.949 60.010 56.048 0.021 0.000 1.332 35 H CB 0.293 30.069 29.762 0.023 0.000 1.386 35 H HN -0.047 8.376 8.280 0.238 0.000 0.516 36 D N -0.446 120.029 120.400 0.126 0.000 2.144 36 D HA -0.231 4.438 4.640 0.049 0.000 0.200 36 D C 2.524 178.810 176.300 -0.024 0.000 0.978 36 D CA 3.575 57.602 54.000 0.045 0.000 0.833 36 D CB -0.324 40.501 40.800 0.042 0.000 0.961 36 D HN -0.082 8.377 8.370 0.148 0.000 0.470 37 V N 1.278 121.180 119.914 -0.020 0.000 2.295 37 V HA -0.452 3.639 4.120 -0.049 0.000 0.246 37 V C 1.683 177.712 176.094 -0.108 0.000 1.049 37 V CA 4.378 66.651 62.300 -0.045 0.000 1.024 37 V CB -0.082 31.734 31.823 -0.011 0.000 0.648 37 V HN 0.054 8.252 8.190 0.012 0.000 0.447 38 L N -1.877 119.273 121.223 -0.123 0.000 2.046 38 L HA -0.473 3.782 4.340 -0.142 0.000 0.208 38 L C 2.056 178.687 176.870 -0.398 0.000 1.077 38 L CA 3.329 58.049 54.840 -0.200 0.000 0.747 38 L CB -0.836 41.133 42.059 -0.150 0.000 0.896 38 L HN -0.108 8.073 8.230 -0.082 0.000 0.432 39 R N -1.038 119.289 120.500 -0.288 0.000 2.083 39 R HA -0.511 3.667 4.340 -0.270 0.000 0.237 39 R C 1.950 178.096 176.300 -0.257 0.000 1.137 39 R CA 3.995 59.952 56.100 -0.239 0.000 0.951 39 R CB -0.176 30.070 30.300 -0.090 0.000 0.851 39 R HN 0.418 8.444 8.270 -0.224 0.110 0.434 40 R N -0.770 119.608 120.500 -0.205 0.000 2.070 40 R HA -0.270 3.983 4.340 -0.144 0.000 0.233 40 R C 2.481 178.627 176.300 -0.257 0.000 1.137 40 R CA 3.408 59.402 56.100 -0.176 0.000 0.945 40 R CB -0.123 30.113 30.300 -0.107 0.000 0.845 40 R HN -0.109 8.064 8.270 -0.161 0.000 0.430 41 L N -2.894 118.119 121.223 -0.349 0.000 2.083 41 L HA -0.351 3.868 4.340 -0.202 0.000 0.209 41 L C 1.070 177.440 176.870 -0.833 0.000 1.083 41 L CA 2.448 57.036 54.840 -0.420 0.000 0.752 41 L CB -0.218 41.687 42.059 -0.258 0.000 0.899 41 L HN -0.135 7.910 8.230 -0.308 0.000 0.433 42 A N -1.960 120.057 122.820 -1.339 0.000 1.845 42 A HA -0.398 3.252 4.320 -1.117 0.000 0.215 42 A C 1.130 178.499 177.584 -0.359 0.000 1.195 42 A CA 2.754 54.176 52.037 -1.025 0.000 0.616 42 A CB 0.027 18.562 19.000 -0.776 0.000 0.832 42 A HN 0.010 7.423 8.150 -1.228 0.000 0.443 43 D N -1.825 118.413 120.400 -0.270 0.000 2.221 43 D HA -0.303 4.275 4.640 -0.103 0.000 0.204 43 D C 2.164 178.406 176.300 -0.097 0.000 0.982 43 D CA 2.791 56.708 54.000 -0.138 0.000 0.857 43 D CB 0.089 40.820 40.800 -0.116 0.000 0.934 43 D HN -0.085 8.093 8.370 -0.320 0.000 0.475 44 E N -2.582 117.552 120.200 -0.111 0.000 2.267 44 E HA -0.230 4.093 4.350 -0.045 0.000 0.197 44 E C 0.962 177.550 176.600 -0.021 0.000 0.998 44 E CA 1.928 58.294 56.400 -0.057 0.000 0.830 44 E CB 0.262 29.929 29.700 -0.055 0.000 0.751 44 E HN -0.356 7.882 8.360 -0.169 0.020 0.491 45 E N -4.640 115.554 120.200 -0.011 0.000 2.783 45 E HA 0.127 4.492 4.350 0.025 0.000 0.205 45 E C -0.049 176.574 176.600 0.039 0.000 0.955 45 E CA 0.440 56.859 56.400 0.032 0.000 1.594 45 E CB 4.112 33.859 29.700 0.080 0.000 1.686 45 E HN -0.037 8.136 8.360 -0.046 0.159 0.902 46 V N -2.734 117.205 119.914 0.041 0.000 2.595 46 V HA 0.297 4.441 4.120 0.040 0.000 0.269 46 V C -0.987 175.118 176.094 0.019 0.000 0.982 46 V CA -0.765 61.569 62.300 0.056 0.000 0.873 46 V CB 1.045 32.939 31.823 0.119 0.000 1.051 46 V HN 0.211 8.314 8.190 0.018 0.097 0.466 47 E N 4.802 124.996 120.200 -0.009 0.000 3.079 47 E HA -0.164 4.144 4.350 -0.070 0.000 0.267 47 E C -0.534 176.058 176.600 -0.014 0.000 1.509 47 E CA 0.389 56.769 56.400 -0.032 0.000 1.630 47 E CB -1.868 27.815 29.700 -0.028 0.000 1.373 47 E HN 0.443 8.802 8.360 -0.003 0.000 0.439 48 S N 1.065 116.769 115.700 0.006 0.000 2.496 48 S HA 0.244 4.721 4.470 0.011 0.000 0.221 48 S C -0.044 174.589 174.600 0.055 0.000 1.260 48 S CA -2.016 56.200 58.200 0.027 0.000 1.181 48 S CB 0.844 64.068 63.200 0.039 0.000 1.136 48 S HN 0.014 8.216 8.310 0.015 0.116 0.467 49 V N 7.376 127.299 119.914 0.015 0.000 2.332 49 V HA -0.467 3.673 4.120 0.032 0.000 0.248 49 V C 1.163 177.306 176.094 0.082 0.000 1.055 49 V CA 3.661 65.970 62.300 0.016 0.000 1.038 49 V CB -0.043 31.718 31.823 -0.103 0.000 0.651 49 V HN 0.575 8.760 8.190 -0.008 0.000 0.450 50 N N -2.031 116.690 118.700 0.036 0.000 2.084 50 N HA -0.380 4.361 4.740 0.001 0.000 0.190 50 N C 1.930 177.473 175.510 0.055 0.000 1.030 50 N CA 3.275 56.339 53.050 0.023 0.000 0.849 50 N CB -1.108 37.375 38.487 -0.007 0.000 1.012 50 N HN 0.289 8.681 8.380 0.021 0.000 0.423 51 S N 1.010 116.753 115.700 0.072 0.000 2.368 51 S HA -0.286 4.214 4.470 0.050 0.000 0.224 51 S C 2.026 176.685 174.600 0.099 0.000 1.029 51 S CA 2.672 60.916 58.200 0.074 0.000 0.988 51 S CB 0.023 63.266 63.200 0.071 0.000 0.838 51 S HN -0.769 7.581 8.310 0.067 0.000 0.462 52 F N 3.088 123.038 119.950 0.001 0.000 2.095 52 F HA -0.348 4.193 4.527 0.024 0.000 0.298 52 F C 0.959 176.780 175.800 0.034 0.000 1.104 52 F CA 3.755 61.760 58.000 0.008 0.000 1.232 52 F CB 0.097 39.081 39.000 -0.026 0.000 0.987 52 F HN 0.211 8.670 8.300 0.266 0.000 0.475 53 V N 0.079 119.998 119.914 0.009 0.000 2.343 53 V HA -0.600 3.406 4.120 -0.190 0.000 0.247 53 V C 1.628 177.716 176.094 -0.009 0.000 1.051 53 V CA 4.970 67.248 62.300 -0.038 0.000 1.036 53 V CB -0.506 31.373 31.823 0.093 0.000 0.654 53 V HN 0.391 8.600 8.190 0.208 0.106 0.451 54 K N -0.708 119.701 120.400 0.014 0.000 2.032 54 K HA -0.385 3.963 4.320 0.047 0.000 0.209 54 K C 2.164 178.754 176.600 -0.017 0.000 1.048 54 K CA 3.298 59.598 56.287 0.021 0.000 0.927 54 K CB -0.313 32.206 32.500 0.031 0.000 0.712 54 K HN -0.190 8.078 8.250 0.030 0.000 0.441 55 R N -1.576 118.889 120.500 -0.058 0.000 2.083 55 R HA -0.391 3.925 4.340 -0.040 0.000 0.237 55 R C 2.026 178.246 176.300 -0.133 0.000 1.137 55 R CA 3.605 59.655 56.100 -0.084 0.000 0.951 55 R CB -0.156 30.091 30.300 -0.087 0.000 0.851 55 R HN -0.053 8.185 8.270 -0.053 0.000 0.434 56 H N 0.228 119.078 119.070 -0.367 0.000 2.319 56 H HA -0.240 4.113 4.556 -0.339 0.000 0.299 56 H C 2.640 177.860 175.328 -0.180 0.000 1.092 56 H CA 3.954 59.787 56.048 -0.359 0.000 1.302 56 H CB 0.036 29.471 29.762 -0.544 0.000 1.373 56 H HN 0.100 8.091 8.280 -0.302 0.107 0.497 57 I N -0.083 120.457 120.570 -0.051 0.000 2.142 57 I HA -0.433 3.677 4.170 -0.100 0.000 0.240 57 I C 2.090 178.155 176.117 -0.086 0.000 1.078 57 I CA 4.144 65.410 61.300 -0.057 0.000 1.343 57 I CB -0.015 38.006 38.000 0.035 0.000 1.046 57 I HN 0.183 8.417 8.210 0.040 0.000 0.405 58 L N -0.477 120.712 121.223 -0.055 0.000 1.971 58 L HA -0.464 3.861 4.340 -0.025 0.000 0.215 58 L C 1.427 178.272 176.870 -0.043 0.000 1.072 58 L CA 3.794 58.613 54.840 -0.034 0.000 0.758 58 L CB -0.528 41.525 42.059 -0.011 0.000 0.889 58 L HN -0.125 8.081 8.230 -0.040 0.000 0.433 59 K N -2.733 117.623 120.400 -0.073 0.000 2.097 59 K HA -0.263 4.248 4.320 0.035 -0.171 0.206 59 K C 1.537 178.058 176.600 -0.132 0.000 1.049 59 K CA 2.653 58.894 56.287 -0.077 0.000 0.933 59 K CB -0.019 32.395 32.500 -0.144 0.000 0.717 59 K HN 0.136 8.331 8.250 -0.091 0.000 0.442 60 T N -4.025 110.399 114.554 -0.217 0.000 2.951 60 T HA -0.178 4.055 4.350 -0.196 0.000 0.268 60 T C 1.460 176.086 174.700 -0.123 0.000 1.073 60 T CA 2.403 64.373 62.100 -0.218 0.000 1.134 60 T CB 0.221 68.879 68.868 -0.350 0.000 0.884 60 T HN -0.331 7.746 8.240 -0.272 0.000 0.479 61 I N 0.328 120.843 120.570 -0.091 0.000 2.277 61 I HA -0.178 3.961 4.170 -0.051 0.000 0.243 61 I C 0.377 176.480 176.117 -0.023 0.000 1.094 61 I CA 2.651 63.920 61.300 -0.051 0.000 1.393 61 I CB 1.192 39.167 38.000 -0.041 0.000 1.078 61 I HN -0.459 7.690 8.210 -0.103 0.000 0.417 62 I N -4.983 115.586 120.570 -0.000 0.000 2.984 62 I HA 0.098 4.293 4.170 0.040 0.000 0.303 62 I C -2.717 173.475 176.117 0.124 0.000 1.381 62 I CA -0.716 60.607 61.300 0.039 0.000 0.988 62 I CB 3.869 41.877 38.000 0.013 0.000 1.307 62 I HN -0.183 8.024 8.210 -0.007 0.000 0.460 63 Y N 3.207 123.483 120.300 -0.041 0.000 2.504 63 Y HA 0.164 4.692 4.550 -0.037 0.000 0.344 63 Y C -0.716 175.168 175.900 -0.027 0.000 1.023 63 Y CA -0.696 57.383 58.100 -0.036 0.000 1.020 63 Y CB 2.045 40.483 38.460 -0.037 0.000 1.282 63 Y HN 0.128 8.487 8.280 0.130 0.000 0.454 64 K N 2.284 122.330 120.400 -0.590 0.000 3.071 64 K HA -0.372 3.700 4.320 -0.413 0.000 0.262 64 K C -1.134 175.348 176.600 -0.196 0.000 0.977 64 K CA 0.789 56.809 56.287 -0.445 0.000 0.721 64 K CB -1.451 30.739 32.500 -0.518 0.000 1.293 64 K HN 0.244 8.045 8.250 -0.748 0.000 0.475 65 K N -2.031 118.294 120.400 -0.125 0.000 2.286 65 K HA -0.113 4.171 4.320 -0.059 0.000 0.256 65 K C 0.625 177.185 176.600 -0.066 0.000 0.999 65 K CA 0.609 56.854 56.287 -0.070 0.000 0.908 65 K CB 0.606 33.080 32.500 -0.044 0.000 0.981 65 K HN -0.614 7.549 8.250 -0.125 0.012 0.500 66 G N -0.667 108.104 108.800 -0.049 0.000 3.228 66 G HA2 -0.062 3.870 3.960 -0.046 0.000 0.245 66 G HA3 -0.062 3.875 3.960 -0.038 0.000 0.245 66 G C 0.238 175.118 174.900 -0.034 0.000 1.051 66 G CA -0.036 45.039 45.100 -0.042 0.000 0.809 66 G HN 0.214 8.479 8.290 -0.042 0.000 0.531 67 T N -0.906 113.628 114.554 -0.032 0.000 2.777 67 T HA -0.105 4.229 4.350 -0.027 0.000 0.266 67 T C 0.062 174.746 174.700 -0.027 0.000 1.040 67 T CA 1.271 63.354 62.100 -0.029 0.000 1.141 67 T CB 0.304 69.154 68.868 -0.030 0.000 0.868 67 T HN -0.233 7.986 8.240 -0.034 0.000 0.444 68 N N -1.018 117.665 118.700 -0.028 0.000 3.046 68 N HA 0.079 4.805 4.740 -0.024 0.000 0.243 68 N C -2.529 172.964 175.510 -0.027 0.000 1.452 68 N CA -0.602 52.433 53.050 -0.025 0.000 0.882 68 N CB 1.173 39.648 38.487 -0.021 0.000 1.425 68 N HN -0.509 7.852 8.380 -0.031 0.000 0.517 69 Q N -2.002 117.784 119.800 -0.023 0.000 2.590 69 Q HA 0.322 4.647 4.340 -0.025 0.000 0.295 69 Q C -2.282 173.709 176.000 -0.015 0.000 0.973 69 Q CA -0.585 55.204 55.803 -0.024 0.000 0.768 69 Q CB 1.892 30.611 28.738 -0.032 0.000 1.479 69 Q HN 0.125 8.383 8.270 -0.020 0.000 0.419 70 D N -0.748 119.644 120.400 -0.012 0.000 2.664 70 D HA 0.329 4.965 4.640 -0.006 0.000 0.292 70 D C -1.489 174.809 176.300 -0.005 0.000 1.214 70 D CA -0.837 53.160 54.000 -0.006 0.000 0.932 70 D CB 2.433 43.233 40.800 -0.001 0.000 1.420 70 D HN 0.700 9.061 8.370 -0.016 0.000 0.471 71 S N -0.925 114.775 115.700 -0.001 0.000 2.911 71 S HA 0.200 4.671 4.470 0.001 0.000 0.261 71 S C -1.143 173.460 174.600 0.005 0.000 1.021 71 S CA -0.098 58.103 58.200 0.001 0.000 1.222 71 S CB 1.698 64.897 63.200 -0.001 0.000 1.171 71 S HN 0.050 8.361 8.310 0.001 0.000 0.669 72 S N 1.185 116.889 115.700 0.007 0.000 2.720 72 S HA 0.508 4.984 4.470 0.010 0.000 0.287 72 S C -1.652 172.955 174.600 0.012 0.000 1.168 72 S CA -0.550 57.655 58.200 0.009 0.000 0.832 72 S CB 1.351 64.556 63.200 0.008 0.000 1.166 72 S HN -0.251 8.351 8.310 0.006 -0.288 0.493 73 I N -0.793 119.785 120.570 0.013 0.000 3.095 73 I HA 0.410 4.589 4.170 0.016 0.000 0.310 73 I C -0.828 175.298 176.117 0.014 0.000 1.196 73 I CA -1.243 60.066 61.300 0.015 0.000 0.985 73 I CB 2.142 40.153 38.000 0.018 0.000 1.250 73 I HN 0.442 8.659 8.210 0.012 0.000 0.446 74 N N 0.000 118.709 118.700 0.015 0.000 1.763 74 N HA 0.000 4.748 4.740 0.013 0.000 0.220 74 N CA 0.000 53.058 53.050 0.014 0.000 0.885 74 N CB 0.000 38.496 38.487 0.015 0.000 1.341 74 N HN 0.000 8.390 8.380 0.017 0.000 0.667