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 3g9r_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKWASLWNWF NITNWLWYIK IEELKSKIKR IENEIKRIKK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.366 176.300 0.110 0.000 2.045 3 D CA 0.000 54.077 54.000 0.128 0.000 0.868 3 D CB 0.000 40.845 40.800 0.075 0.000 0.688 4 K N 0.325 120.786 120.400 0.103 0.000 2.074 4 K HA -0.147 4.091 4.320 -0.136 0.000 0.209 4 K C 1.891 178.555 176.600 0.105 0.000 1.048 4 K CA 1.866 58.201 56.287 0.080 0.000 0.926 4 K CB -0.107 32.437 32.500 0.073 0.000 0.713 4 K HN 0.187 nan 8.250 nan 0.000 0.444 5 W N 1.007 122.291 121.300 -0.026 0.000 2.335 5 W HA -0.225 4.379 4.660 -0.093 0.000 0.311 5 W C 1.979 178.504 176.519 0.011 0.000 1.213 5 W CA 2.096 59.414 57.345 -0.044 0.000 1.274 5 W CB -0.452 28.970 29.460 -0.062 0.000 1.148 5 W HN 0.061 nan 8.180 nan 0.000 0.498 6 A N -0.347 122.449 122.820 -0.040 0.000 1.930 6 A HA -0.086 4.152 4.320 -0.136 0.000 0.215 6 A C 2.044 179.555 177.584 -0.122 0.000 1.176 6 A CA 1.826 53.720 52.037 -0.239 0.000 0.632 6 A CB -1.080 17.915 19.000 -0.009 0.000 0.819 6 A HN 0.247 nan 8.150 nan 0.000 0.445 7 S N -0.273 115.402 115.700 -0.041 0.000 2.368 7 S HA -0.119 4.269 4.470 -0.136 0.000 0.225 7 S C 1.829 176.429 174.600 -0.001 0.000 1.030 7 S CA 1.421 59.613 58.200 -0.013 0.000 0.999 7 S CB -0.354 62.841 63.200 -0.007 0.000 0.844 7 S HN 0.416 nan 8.310 nan 0.000 0.459 8 L N 1.226 122.405 121.223 -0.073 0.000 2.056 8 L HA 0.080 4.339 4.340 -0.136 0.000 0.207 8 L C 1.914 178.603 176.870 -0.302 0.000 1.078 8 L CA 1.507 56.250 54.840 -0.162 0.000 0.749 8 L CB -0.864 41.029 42.059 -0.278 0.000 0.901 8 L HN 0.541 nan 8.230 nan 0.000 0.433 9 W N 0.088 121.033 121.300 -0.591 0.000 2.338 9 W HA -0.337 4.336 4.660 0.021 0.000 0.304 9 W C 2.276 178.680 176.519 -0.191 0.000 1.212 9 W CA 1.450 58.489 57.345 -0.511 0.000 1.264 9 W CB -0.112 28.889 29.460 -0.766 0.000 1.142 9 W HN 0.356 nan 8.180 nan 0.000 0.512 10 N N 0.274 118.872 118.700 -0.169 0.000 2.120 10 N HA -0.264 4.394 4.740 -0.136 0.000 0.188 10 N C 1.784 177.277 175.510 -0.028 0.000 1.024 10 N CA 2.149 55.088 53.050 -0.185 0.000 0.852 10 N CB -1.251 37.197 38.487 -0.066 0.000 1.003 10 N HN 0.350 nan 8.380 nan 0.000 0.424 11 W N -0.102 121.158 121.300 -0.067 0.000 2.358 11 W HA -0.213 4.514 4.660 0.112 0.000 0.303 11 W C 1.051 177.679 176.519 0.183 0.000 1.208 11 W CA 0.712 58.091 57.345 0.056 0.000 1.274 11 W CB -0.320 29.206 29.460 0.110 0.000 1.138 11 W HN 0.056 nan 8.180 nan 0.000 0.515 12 F N 1.411 121.300 119.950 -0.101 0.000 2.134 12 F HA -0.241 4.095 4.527 -0.317 0.000 0.299 12 F C 2.316 177.919 175.800 -0.329 0.000 1.097 12 F CA 1.387 59.282 58.000 -0.175 0.000 1.264 12 F CB -1.425 37.566 39.000 -0.015 0.000 1.001 12 F HN -0.075 nan 8.300 nan 0.000 0.479 13 N N 0.305 118.831 118.700 -0.290 0.000 2.171 13 N HA -0.104 4.554 4.740 -0.136 0.000 0.184 13 N C 2.207 177.585 175.510 -0.221 0.000 1.021 13 N CA 0.946 53.781 53.050 -0.359 0.000 0.854 13 N CB -0.413 37.741 38.487 -0.555 0.000 0.994 13 N HN 0.250 nan 8.380 nan 0.000 0.426 14 I N 1.138 121.541 120.570 -0.278 0.000 2.118 14 I HA -0.296 3.792 4.170 -0.136 0.000 0.241 14 I C 1.984 177.971 176.117 -0.218 0.000 1.070 14 I CA 1.240 62.376 61.300 -0.273 0.000 1.327 14 I CB -0.520 37.246 38.000 -0.390 0.000 1.034 14 I HN 0.134 nan 8.210 nan 0.000 0.405 15 T N 0.122 114.417 114.554 -0.432 0.000 2.684 15 T HA -0.214 4.054 4.350 -0.136 0.000 0.267 15 T C 1.707 176.434 174.700 0.046 0.000 1.036 15 T CA 1.905 63.834 62.100 -0.285 0.000 1.148 15 T CB -0.449 68.201 68.868 -0.364 0.000 0.863 15 T HN 0.283 nan 8.240 nan 0.000 0.436 16 N N -0.182 118.554 118.700 0.060 0.000 2.188 16 N HA -0.086 4.572 4.740 -0.136 0.000 0.184 16 N C 1.407 177.048 175.510 0.218 0.000 1.018 16 N CA 0.962 54.111 53.050 0.165 0.000 0.858 16 N CB -0.337 38.175 38.487 0.040 0.000 0.989 16 N HN 0.558 nan 8.380 nan 0.000 0.426 17 W N 0.933 122.209 121.300 -0.039 0.000 2.338 17 W HA -0.063 4.483 4.660 -0.189 0.000 0.304 17 W C 1.638 178.171 176.519 0.024 0.000 1.212 17 W CA 1.265 58.600 57.345 -0.015 0.000 1.264 17 W CB -0.403 29.002 29.460 -0.092 0.000 1.142 17 W HN 0.062 nan 8.180 nan 0.000 0.512 18 L N -1.125 120.121 121.223 0.038 0.000 2.093 18 L HA -0.178 4.080 4.340 -0.136 0.000 0.208 18 L C 2.229 178.928 176.870 -0.285 0.000 1.085 18 L CA 1.551 56.242 54.840 -0.249 0.000 0.755 18 L CB -1.005 40.931 42.059 -0.204 0.000 0.904 18 L HN 0.058 nan 8.230 nan 0.000 0.435 19 W N -1.207 120.029 121.300 -0.105 0.000 2.381 19 W HA -0.227 4.308 4.660 -0.209 0.000 0.301 19 W C 2.642 179.098 176.519 -0.106 0.000 1.205 19 W CA 0.954 58.242 57.345 -0.094 0.000 1.285 19 W CB -0.382 29.041 29.460 -0.062 0.000 1.133 19 W HN 0.063 nan 8.180 nan 0.000 0.521 20 Y N 0.660 120.974 120.300 0.023 0.000 2.114 20 Y HA -0.255 4.209 4.550 -0.143 0.000 0.284 20 Y C 2.146 177.955 175.900 -0.151 0.000 1.143 20 Y CA 1.950 60.018 58.100 -0.053 0.000 1.135 20 Y CB -0.764 37.645 38.460 -0.085 0.000 0.980 20 Y HN -0.136 nan 8.280 nan 0.000 0.499 21 I N 0.315 120.718 120.570 -0.278 0.000 2.226 21 I HA -0.304 3.784 4.170 -0.136 0.000 0.245 21 I C 2.559 178.487 176.117 -0.313 0.000 1.100 21 I CA 1.792 62.861 61.300 -0.385 0.000 1.374 21 I CB -0.432 37.238 38.000 -0.550 0.000 1.057 21 I HN 0.208 nan 8.210 nan 0.000 0.413 22 K N 1.607 121.849 120.400 -0.262 0.000 2.025 22 K HA -0.154 4.084 4.320 -0.136 0.000 0.207 22 K C 2.108 178.621 176.600 -0.145 0.000 1.049 22 K CA 1.509 57.674 56.287 -0.203 0.000 0.933 22 K CB -0.055 32.303 32.500 -0.236 0.000 0.714 22 K HN 0.203 nan 8.250 nan 0.000 0.438 23 I N 1.332 121.834 120.570 -0.112 0.000 2.353 23 I HA -0.190 3.899 4.170 -0.136 0.000 0.248 23 I C 2.263 178.268 176.117 -0.186 0.000 1.119 23 I CA 0.871 62.115 61.300 -0.094 0.000 1.417 23 I CB -0.096 37.892 38.000 -0.020 0.000 1.078 23 I HN 0.197 nan 8.210 nan 0.000 0.421 24 E N 0.530 120.534 120.200 -0.327 0.000 2.110 24 E HA -0.267 4.001 4.350 -0.136 0.000 0.193 24 E C 1.969 178.449 176.600 -0.201 0.000 0.988 24 E CA 1.096 57.298 56.400 -0.329 0.000 0.804 24 E CB -0.154 29.262 29.700 -0.473 0.000 0.745 24 E HN 0.557 nan 8.360 nan 0.000 0.458 25 E N 0.747 120.837 120.200 -0.183 0.000 2.047 25 E HA -0.139 4.129 4.350 -0.136 0.000 0.191 25 E C 2.384 178.925 176.600 -0.099 0.000 0.987 25 E CA 0.468 56.790 56.400 -0.131 0.000 0.799 25 E CB -0.038 29.585 29.700 -0.129 0.000 0.752 25 E HN 0.142 nan 8.360 nan 0.000 0.449 26 L N 0.842 122.010 121.223 -0.092 0.000 2.013 26 L HA -0.262 3.996 4.340 -0.136 0.000 0.212 26 L C 2.665 179.500 176.870 -0.060 0.000 1.073 26 L CA 1.614 56.416 54.840 -0.064 0.000 0.753 26 L CB -0.322 41.709 42.059 -0.046 0.000 0.890 26 L HN 0.130 nan 8.230 nan 0.000 0.432 27 K N -0.983 119.373 120.400 -0.073 0.000 2.103 27 K HA -0.204 4.034 4.320 -0.136 0.000 0.207 27 K C 2.347 178.912 176.600 -0.058 0.000 1.048 27 K CA 1.672 57.921 56.287 -0.064 0.000 0.930 27 K CB -0.204 32.248 32.500 -0.079 0.000 0.716 27 K HN 0.236 nan 8.250 nan 0.000 0.444 28 S N 1.095 116.754 115.700 -0.068 0.000 2.357 28 S HA -0.108 4.281 4.470 -0.136 0.000 0.221 28 S C 1.750 176.324 174.600 -0.044 0.000 1.031 28 S CA 1.136 59.302 58.200 -0.056 0.000 0.982 28 S CB 0.058 63.219 63.200 -0.065 0.000 0.853 28 S HN 0.183 nan 8.310 nan 0.000 0.458 29 K N 0.538 120.911 120.400 -0.046 0.000 2.063 29 K HA -0.035 4.203 4.320 -0.136 0.000 0.208 29 K C 2.044 178.626 176.600 -0.031 0.000 1.048 29 K CA 1.729 57.994 56.287 -0.037 0.000 0.928 29 K CB -0.412 32.065 32.500 -0.039 0.000 0.713 29 K HN 0.432 nan 8.250 nan 0.000 0.442 30 I N 1.191 121.742 120.570 -0.032 0.000 2.208 30 I HA -0.297 3.791 4.170 -0.136 0.000 0.245 30 I C 2.450 178.553 176.117 -0.023 0.000 1.097 30 I CA 1.095 62.380 61.300 -0.026 0.000 1.363 30 I CB -0.140 37.845 38.000 -0.026 0.000 1.051 30 I HN 0.075 nan 8.210 nan 0.000 0.413 31 K N 1.239 121.624 120.400 -0.026 0.000 2.057 31 K HA -0.176 4.063 4.320 -0.136 0.000 0.207 31 K C 2.084 178.672 176.600 -0.020 0.000 1.049 31 K CA 1.520 57.794 56.287 -0.022 0.000 0.931 31 K CB -0.131 32.355 32.500 -0.025 0.000 0.714 31 K HN -0.055 nan 8.250 nan 0.000 0.440 32 R N 0.512 120.999 120.500 -0.021 0.000 2.083 32 R HA 0.020 4.278 4.340 -0.136 0.000 0.237 32 R C 2.270 178.561 176.300 -0.016 0.000 1.137 32 R CA 1.686 57.775 56.100 -0.019 0.000 0.951 32 R CB -0.752 29.536 30.300 -0.020 0.000 0.851 32 R HN 0.310 nan 8.270 nan 0.000 0.434 33 I N 0.451 121.011 120.570 -0.017 0.000 2.208 33 I HA -0.292 3.796 4.170 -0.136 0.000 0.245 33 I C 1.908 178.017 176.117 -0.013 0.000 1.097 33 I CA 1.538 62.829 61.300 -0.015 0.000 1.363 33 I CB -0.320 37.671 38.000 -0.015 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.413 34 E N 0.614 120.806 120.200 -0.013 0.000 2.106 34 E HA -0.176 4.092 4.350 -0.136 0.000 0.192 34 E C 1.895 178.489 176.600 -0.010 0.000 0.984 34 E CA 0.922 57.315 56.400 -0.012 0.000 0.806 34 E CB -0.080 29.612 29.700 -0.012 0.000 0.750 34 E HN 0.455 nan 8.360 nan 0.000 0.458 35 N N 0.947 119.640 118.700 -0.011 0.000 2.166 35 N HA -0.180 4.479 4.740 -0.136 0.000 0.186 35 N C 1.766 177.271 175.510 -0.009 0.000 1.019 35 N CA 1.027 54.071 53.050 -0.010 0.000 0.856 35 N CB -0.174 38.307 38.487 -0.010 0.000 0.993 35 N HN 0.132 nan 8.380 nan 0.000 0.426 36 E N 1.044 121.238 120.200 -0.010 0.000 2.072 36 E HA 0.009 4.277 4.350 -0.136 0.000 0.191 36 E C 1.931 178.527 176.600 -0.008 0.000 0.985 36 E CA 0.782 57.177 56.400 -0.009 0.000 0.801 36 E CB -0.280 29.414 29.700 -0.010 0.000 0.750 36 E HN 0.338 nan 8.360 nan 0.000 0.452 37 I N 0.302 120.867 120.570 -0.008 0.000 2.226 37 I HA -0.268 3.821 4.170 -0.136 0.000 0.245 37 I C 2.265 178.379 176.117 -0.007 0.000 1.100 37 I CA 1.275 62.571 61.300 -0.007 0.000 1.374 37 I CB -0.200 37.795 38.000 -0.007 0.000 1.057 37 I HN 0.053 nan 8.210 nan 0.000 0.413 38 K N 0.262 120.658 120.400 -0.007 0.000 2.103 38 K HA -0.206 4.032 4.320 -0.136 0.000 0.207 38 K C 2.284 178.881 176.600 -0.005 0.000 1.048 38 K CA 1.199 57.483 56.287 -0.006 0.000 0.930 38 K CB -0.198 32.298 32.500 -0.006 0.000 0.716 38 K HN 0.205 nan 8.250 nan 0.000 0.444 39 R N 0.894 121.391 120.500 -0.006 0.000 2.073 39 R HA -0.137 4.121 4.340 -0.136 0.000 0.234 39 R C 2.024 178.321 176.300 -0.005 0.000 1.134 39 R CA 1.314 57.410 56.100 -0.005 0.000 0.952 39 R CB -0.164 30.132 30.300 -0.006 0.000 0.850 39 R HN 0.055 nan 8.270 nan 0.000 0.433 40 I N 1.912 122.479 120.570 -0.005 0.000 2.145 40 I HA -0.305 3.783 4.170 -0.136 0.000 0.244 40 I C 1.841 177.955 176.117 -0.004 0.000 1.075 40 I CA 1.755 63.052 61.300 -0.005 0.000 1.332 40 I CB -0.848 37.148 38.000 -0.005 0.000 1.033 40 I HN 0.210 nan 8.210 nan 0.000 0.410 41 K N 0.151 120.548 120.400 -0.004 0.000 2.487 41 K HA -0.056 4.182 4.320 -0.136 0.000 0.192 41 K C 1.078 177.676 176.600 -0.004 0.000 1.027 41 K CA -0.046 56.238 56.287 -0.004 0.000 1.054 41 K CB 0.119 32.616 32.500 -0.004 0.000 0.824 41 K HN 0.220 nan 8.250 nan 0.000 0.510 42 K N 0.000 120.398 120.400 -0.004 0.000 2.780 42 K HA 0.000 4.238 4.320 -0.136 0.000 0.191 42 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 42 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 42 K HN 0.000 nan 8.250 nan 0.000 0.543