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 1unz_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQIEDKLEEI LSKLYHIENE LARSKKLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 Q N 0.948 120.750 119.800 0.003 0.000 2.084 4 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 4 Q C 1.720 177.722 176.000 0.004 0.000 0.978 4 Q CA 2.160 57.965 55.803 0.003 0.000 0.844 4 Q CB -0.075 28.665 28.738 0.002 0.000 0.898 4 Q HN 0.514 nan 8.270 nan 0.000 0.426 5 I N 0.724 121.296 120.570 0.004 0.000 2.179 5 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 5 I C 2.644 178.764 176.117 0.006 0.000 1.088 5 I CA 1.273 62.575 61.300 0.004 0.000 1.357 5 I CB -0.451 37.551 38.000 0.003 0.000 1.051 5 I HN 0.361 nan 8.210 nan 0.000 0.409 6 E N 1.154 121.358 120.200 0.006 0.000 2.106 6 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 6 E C 1.566 178.172 176.600 0.011 0.000 0.984 6 E CA 1.502 57.907 56.400 0.009 0.000 0.806 6 E CB -0.049 29.656 29.700 0.009 0.000 0.750 6 E HN 0.424 nan 8.360 nan 0.000 0.458 7 D N 0.548 120.954 120.400 0.009 0.000 2.123 7 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 7 D C 1.842 178.148 176.300 0.011 0.000 0.992 7 D CA 0.954 54.960 54.000 0.010 0.000 0.833 7 D CB -0.051 40.753 40.800 0.007 0.000 0.954 7 D HN 0.038 nan 8.370 nan 0.000 0.455 8 K N 0.447 120.852 120.400 0.009 0.000 2.103 8 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 8 K C 2.337 178.943 176.600 0.010 0.000 1.052 8 K CA 0.108 56.400 56.287 0.008 0.000 0.945 8 K CB -0.549 31.954 32.500 0.005 0.000 0.722 8 K HN 0.244 nan 8.250 nan 0.000 0.443 9 L N 1.121 122.351 121.223 0.010 0.000 2.042 9 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 9 L C 2.194 179.076 176.870 0.021 0.000 1.076 9 L CA 1.465 56.312 54.840 0.012 0.000 0.749 9 L CB -0.514 41.551 42.059 0.010 0.000 0.893 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 E N 0.073 120.289 120.200 0.027 0.000 2.077 10 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 10 E C 2.005 178.634 176.600 0.048 0.000 0.989 10 E CA 1.383 57.808 56.400 0.041 0.000 0.800 10 E CB -0.127 29.593 29.700 0.034 0.000 0.746 10 E HN 0.538 nan 8.360 nan 0.000 0.452 11 E N 1.222 121.442 120.200 0.032 0.000 2.038 11 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 11 E C 2.209 178.829 176.600 0.033 0.000 1.000 11 E CA 1.054 57.472 56.400 0.030 0.000 0.803 11 E CB -0.157 29.553 29.700 0.016 0.000 0.750 11 E HN 0.175 nan 8.360 nan 0.000 0.448 12 I N 0.635 121.218 120.570 0.023 0.000 2.145 12 I HA -0.305 3.864 4.170 -0.000 0.000 0.244 12 I C 2.520 178.648 176.117 0.018 0.000 1.075 12 I CA 0.904 62.213 61.300 0.016 0.000 1.332 12 I CB -0.265 37.738 38.000 0.005 0.000 1.033 12 I HN 0.299 nan 8.210 nan 0.000 0.410 13 L N -0.444 120.797 121.223 0.029 0.000 2.156 13 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 13 L C 2.497 179.435 176.870 0.113 0.000 1.095 13 L CA 1.654 56.501 54.840 0.012 0.000 0.770 13 L CB -0.524 41.552 42.059 0.029 0.000 0.914 13 L HN 0.092 nan 8.230 nan 0.000 0.439 14 S N -0.937 114.868 115.700 0.176 0.000 2.368 14 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 14 S C 2.017 176.731 174.600 0.190 0.000 1.029 14 S CA 0.873 59.215 58.200 0.236 0.000 0.988 14 S CB -0.160 63.112 63.200 0.121 0.000 0.838 14 S HN 0.334 nan 8.310 nan 0.000 0.462 15 K N 1.509 121.973 120.400 0.107 0.000 2.103 15 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 15 K C 1.877 178.546 176.600 0.114 0.000 1.048 15 K CA 1.067 57.416 56.287 0.103 0.000 0.930 15 K CB -0.911 31.622 32.500 0.055 0.000 0.716 15 K HN 0.408 nan 8.250 nan 0.000 0.444 16 L N -0.946 120.303 121.223 0.043 0.000 2.156 16 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 16 L C 2.064 178.912 176.870 -0.038 0.000 1.095 16 L CA 0.860 55.678 54.840 -0.037 0.000 0.770 16 L CB -0.409 41.567 42.059 -0.139 0.000 0.914 16 L HN 0.071 nan 8.230 nan 0.000 0.439 17 Y N -1.065 119.264 120.300 0.048 0.000 2.181 17 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 17 Y C 2.808 178.750 175.900 0.070 0.000 1.146 17 Y CA 1.587 59.715 58.100 0.047 0.000 1.164 17 Y CB -0.696 37.791 38.460 0.046 0.000 0.982 17 Y HN 0.227 nan 8.280 nan 0.000 0.515 18 H N -0.104 119.066 119.070 0.167 0.000 2.421 18 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 18 H C 2.029 177.391 175.328 0.056 0.000 1.087 18 H CA 1.701 57.801 56.048 0.088 0.000 1.330 18 H CB -0.113 29.686 29.762 0.061 0.000 1.388 18 H HN 0.338 nan 8.280 nan 0.000 0.526 19 I N 0.718 121.311 120.570 0.038 0.000 2.315 19 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 19 I C 2.460 178.542 176.117 -0.058 0.000 1.117 19 I CA 0.703 61.978 61.300 -0.043 0.000 1.404 19 I CB -0.108 37.895 38.000 0.006 0.000 1.071 19 I HN 0.197 nan 8.210 nan 0.000 0.419 20 E N 0.990 121.183 120.200 -0.012 0.000 2.051 20 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 20 E C 1.880 178.471 176.600 -0.015 0.000 0.991 20 E CA 1.149 57.549 56.400 -0.000 0.000 0.799 20 E CB -0.516 29.217 29.700 0.055 0.000 0.748 20 E HN 0.484 nan 8.360 nan 0.000 0.449 21 N N 1.287 119.974 118.700 -0.022 0.000 2.061 21 N HA -0.185 4.554 4.740 -0.000 0.000 0.193 21 N C 1.749 177.195 175.510 -0.106 0.000 1.030 21 N CA 1.211 54.226 53.050 -0.059 0.000 0.856 21 N CB -0.390 38.060 38.487 -0.063 0.000 1.023 21 N HN 0.373 nan 8.380 nan 0.000 0.424 22 E N 0.485 120.569 120.200 -0.193 0.000 2.085 22 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 22 E C 2.080 178.631 176.600 -0.082 0.000 0.994 22 E CA 0.707 57.011 56.400 -0.160 0.000 0.801 22 E CB -0.165 29.422 29.700 -0.189 0.000 0.743 22 E HN 0.315 nan 8.360 nan 0.000 0.453 23 L N 0.426 121.610 121.223 -0.065 0.000 2.141 23 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 23 L C 2.558 179.413 176.870 -0.026 0.000 1.094 23 L CA 0.744 55.562 54.840 -0.037 0.000 0.763 23 L CB -0.426 41.616 42.059 -0.028 0.000 0.908 23 L HN 0.148 nan 8.230 nan 0.000 0.437 24 A N 0.174 122.980 122.820 -0.023 0.000 1.877 24 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 24 A C 2.383 179.958 177.584 -0.015 0.000 1.186 24 A CA 1.483 53.512 52.037 -0.013 0.000 0.620 24 A CB -0.471 18.525 19.000 -0.006 0.000 0.822 24 A HN 0.263 nan 8.150 nan 0.000 0.443 25 R N 0.232 120.719 120.500 -0.023 0.000 2.097 25 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 25 R C 2.740 179.031 176.300 -0.016 0.000 1.135 25 R CA 2.202 58.291 56.100 -0.020 0.000 0.934 25 R CB -0.452 29.831 30.300 -0.028 0.000 0.846 25 R HN 0.740 nan 8.270 nan 0.000 0.431 26 S N 0.698 116.386 115.700 -0.020 0.000 2.374 26 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 26 S C 1.926 176.520 174.600 -0.011 0.000 1.037 26 S CA 1.582 59.773 58.200 -0.015 0.000 1.024 26 S CB -0.314 62.877 63.200 -0.016 0.000 0.861 26 S HN 0.305 nan 8.310 nan 0.000 0.456 27 K N 1.538 121.931 120.400 -0.011 0.000 2.032 27 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 27 K C 2.401 178.997 176.600 -0.006 0.000 1.048 27 K CA 1.697 57.979 56.287 -0.008 0.000 0.927 27 K CB -0.240 32.255 32.500 -0.007 0.000 0.712 27 K HN 0.445 nan 8.250 nan 0.000 0.441 28 K N 0.322 120.718 120.400 -0.006 0.000 2.002 28 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 28 K C 2.142 178.740 176.600 -0.004 0.000 1.048 28 K CA 1.427 57.711 56.287 -0.004 0.000 0.930 28 K CB -0.272 32.225 32.500 -0.004 0.000 0.714 28 K HN 0.068 nan 8.250 nan 0.000 0.438 29 L N 1.706 122.926 121.223 -0.005 0.000 2.034 29 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 29 L C 0.873 177.741 176.870 -0.003 0.000 1.077 29 L CA 1.570 56.408 54.840 -0.004 0.000 0.769 29 L CB -0.583 41.473 42.059 -0.004 0.000 0.890 29 L HN 0.172 nan 8.230 nan 0.000 0.435 30 L N 0.000 121.221 121.223 -0.004 0.000 2.949 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 30 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 30 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502