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_F DATA FIRST_RESID 2 DATA SEQUENCE LDKWASLWNW FNITNWLWYI KIEELKSKIK RIENEIKRIK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.070 42.059 0.018 0.000 0.961 3 D N 1.143 121.556 120.400 0.021 0.000 2.454 3 D HA 0.224 4.847 4.640 -0.030 0.000 0.225 3 D C 0.827 177.112 176.300 -0.024 0.000 1.081 3 D CA -0.043 53.979 54.000 0.038 0.000 0.864 3 D CB 1.472 42.352 40.800 0.132 0.000 1.040 3 D HN -0.069 nan 8.370 nan 0.000 0.517 4 K N 2.072 122.339 120.400 -0.221 0.000 2.280 4 K HA -0.090 4.212 4.320 -0.030 0.000 0.202 4 K C 1.184 177.630 176.600 -0.257 0.000 1.047 4 K CA 1.186 57.287 56.287 -0.310 0.000 0.942 4 K CB 0.099 32.314 32.500 -0.475 0.000 0.739 4 K HN 0.563 nan 8.250 nan 0.000 0.457 5 W N 0.328 121.668 121.300 0.066 0.000 2.381 5 W HA -0.117 4.526 4.660 -0.029 0.000 0.301 5 W C 2.353 178.996 176.519 0.207 0.000 1.205 5 W CA 0.551 57.955 57.345 0.099 0.000 1.285 5 W CB -0.219 29.308 29.460 0.112 0.000 1.133 5 W HN 0.055 nan 8.180 nan 0.000 0.521 6 A N 0.165 123.234 122.820 0.416 0.000 1.930 6 A HA -0.170 4.132 4.320 -0.030 0.000 0.217 6 A C 1.985 179.756 177.584 0.311 0.000 1.175 6 A CA 2.010 54.263 52.037 0.360 0.000 0.627 6 A CB -0.993 18.144 19.000 0.228 0.000 0.815 6 A HN 0.190 nan 8.150 nan 0.000 0.443 7 S N -0.021 115.800 115.700 0.202 0.000 2.382 7 S HA -0.067 4.385 4.470 -0.030 0.000 0.228 7 S C 1.806 176.534 174.600 0.215 0.000 1.027 7 S CA 1.309 59.607 58.200 0.164 0.000 0.991 7 S CB -0.401 62.837 63.200 0.063 0.000 0.823 7 S HN 0.499 nan 8.310 nan 0.000 0.469 8 L N -0.744 120.584 121.223 0.175 0.000 2.093 8 L HA -0.046 4.276 4.340 -0.030 0.000 0.208 8 L C 2.283 179.332 176.870 0.297 0.000 1.085 8 L CA 1.101 56.028 54.840 0.145 0.000 0.755 8 L CB -0.298 41.772 42.059 0.020 0.000 0.904 8 L HN 0.401 nan 8.230 nan 0.000 0.435 9 W N 0.617 122.090 121.300 0.288 0.000 2.338 9 W HA -0.225 4.432 4.660 -0.004 0.000 0.304 9 W C 2.520 179.228 176.519 0.316 0.000 1.212 9 W CA 0.944 58.486 57.345 0.328 0.000 1.264 9 W CB -0.084 29.520 29.460 0.240 0.000 1.142 9 W HN 0.219 nan 8.180 nan 0.000 0.512 10 N N -1.080 117.932 118.700 0.520 0.000 2.142 10 N HA -0.211 4.512 4.740 -0.030 0.000 0.186 10 N C 1.241 176.967 175.510 0.360 0.000 1.023 10 N CA 1.612 54.876 53.050 0.357 0.000 0.852 10 N CB -1.300 37.341 38.487 0.257 0.000 0.998 10 N HN 0.347 nan 8.380 nan 0.000 0.424 11 W N 0.854 122.282 121.300 0.213 0.000 2.388 11 W HA -0.097 4.543 4.660 -0.034 0.000 0.294 11 W C 2.022 178.689 176.519 0.247 0.000 1.212 11 W CA 0.550 58.004 57.345 0.182 0.000 1.271 11 W CB -0.348 29.198 29.460 0.142 0.000 1.126 11 W HN -0.026 nan 8.180 nan 0.000 0.535 12 F N 1.862 122.145 119.950 0.554 0.000 2.206 12 F HA -0.133 4.370 4.527 -0.039 0.000 0.298 12 F C 1.984 177.939 175.800 0.258 0.000 1.090 12 F CA 1.900 60.150 58.000 0.418 0.000 1.323 12 F CB -0.986 38.167 39.000 0.255 0.000 1.028 12 F HN -0.215 nan 8.300 nan 0.000 0.492 13 N N 1.132 119.913 118.700 0.135 0.000 2.058 13 N HA -0.161 4.562 4.740 -0.030 0.000 0.191 13 N C 2.078 177.572 175.510 -0.028 0.000 1.037 13 N CA 2.081 55.126 53.050 -0.009 0.000 0.848 13 N CB -0.536 38.018 38.487 0.111 0.000 1.021 13 N HN 0.364 nan 8.380 nan 0.000 0.422 14 I N 0.660 121.226 120.570 -0.006 0.000 2.179 14 I HA -0.239 3.913 4.170 -0.030 0.000 0.242 14 I C 2.023 178.092 176.117 -0.080 0.000 1.088 14 I CA 1.048 62.348 61.300 -0.001 0.000 1.357 14 I CB -0.662 37.310 38.000 -0.046 0.000 1.051 14 I HN 0.101 nan 8.210 nan 0.000 0.409 15 T N 0.515 114.893 114.554 -0.294 0.000 2.607 15 T HA -0.269 4.063 4.350 -0.030 0.000 0.267 15 T C 1.746 176.418 174.700 -0.047 0.000 1.049 15 T CA 2.211 64.095 62.100 -0.359 0.000 1.162 15 T CB -0.571 67.890 68.868 -0.678 0.000 0.863 15 T HN 0.286 nan 8.240 nan 0.000 0.424 16 N N 0.168 118.878 118.700 0.015 0.000 2.137 16 N HA -0.123 4.599 4.740 -0.030 0.000 0.190 16 N C 1.492 177.142 175.510 0.232 0.000 1.017 16 N CA 1.345 54.469 53.050 0.123 0.000 0.859 16 N CB -0.296 38.110 38.487 -0.135 0.000 1.002 16 N HN 0.659 nan 8.380 nan 0.000 0.428 17 W N 0.450 121.725 121.300 -0.041 0.000 2.436 17 W HA -0.062 4.584 4.660 -0.023 0.000 0.284 17 W C 1.051 177.596 176.519 0.043 0.000 1.225 17 W CA 0.509 57.854 57.345 0.001 0.000 1.271 17 W CB -0.085 29.336 29.460 -0.065 0.000 1.114 17 W HN 0.096 nan 8.180 nan 0.000 0.559 18 L N -0.738 120.407 121.223 -0.130 0.000 2.072 18 L HA -0.132 4.190 4.340 -0.030 0.000 0.205 18 L C 2.346 179.032 176.870 -0.306 0.000 1.079 18 L CA 1.479 56.105 54.840 -0.357 0.000 0.752 18 L CB -1.206 40.620 42.059 -0.387 0.000 0.906 18 L HN -0.058 nan 8.230 nan 0.000 0.436 19 W N -0.486 120.765 121.300 -0.082 0.000 2.318 19 W HA -0.322 4.316 4.660 -0.035 0.000 0.313 19 W C 2.719 179.208 176.519 -0.050 0.000 1.221 19 W CA 1.461 58.775 57.345 -0.052 0.000 1.266 19 W CB -0.648 28.809 29.460 -0.004 0.000 1.150 19 W HN 0.104 nan 8.180 nan 0.000 0.496 20 Y N 0.975 121.330 120.300 0.092 0.000 2.114 20 Y HA -0.341 4.201 4.550 -0.013 0.000 0.282 20 Y C 2.134 177.954 175.900 -0.132 0.000 1.165 20 Y CA 1.998 60.099 58.100 0.002 0.000 1.148 20 Y CB -0.655 37.822 38.460 0.028 0.000 0.972 20 Y HN -0.168 nan 8.280 nan 0.000 0.504 21 I N 0.685 121.074 120.570 -0.302 0.000 2.226 21 I HA -0.279 3.874 4.170 -0.030 0.000 0.245 21 I C 2.207 178.145 176.117 -0.298 0.000 1.100 21 I CA 1.624 62.664 61.300 -0.433 0.000 1.374 21 I CB -1.256 36.442 38.000 -0.504 0.000 1.057 21 I HN 0.326 nan 8.210 nan 0.000 0.413 22 K N 0.356 120.643 120.400 -0.189 0.000 2.025 22 K HA -0.090 4.213 4.320 -0.030 0.000 0.207 22 K C 2.024 178.592 176.600 -0.053 0.000 1.049 22 K CA 1.039 57.269 56.287 -0.096 0.000 0.933 22 K CB -0.023 32.465 32.500 -0.020 0.000 0.714 22 K HN 0.135 nan 8.250 nan 0.000 0.438 23 I N 1.888 122.443 120.570 -0.025 0.000 2.394 23 I HA -0.182 3.971 4.170 -0.030 0.000 0.251 23 I C 2.086 178.113 176.117 -0.149 0.000 1.136 23 I CA 1.361 62.634 61.300 -0.046 0.000 1.425 23 I CB -1.003 36.990 38.000 -0.011 0.000 1.079 23 I HN 0.173 nan 8.210 nan 0.000 0.425 24 E N 0.644 120.667 120.200 -0.297 0.000 2.077 24 E HA -0.256 4.076 4.350 -0.030 0.000 0.193 24 E C 2.039 178.530 176.600 -0.181 0.000 0.989 24 E CA 1.088 57.302 56.400 -0.310 0.000 0.800 24 E CB -0.159 29.255 29.700 -0.478 0.000 0.746 24 E HN 0.592 nan 8.360 nan 0.000 0.452 25 E N 0.651 120.756 120.200 -0.160 0.000 2.072 25 E HA -0.136 4.196 4.350 -0.030 0.000 0.191 25 E C 2.319 178.875 176.600 -0.073 0.000 0.985 25 E CA 0.486 56.823 56.400 -0.106 0.000 0.801 25 E CB 0.022 29.663 29.700 -0.099 0.000 0.750 25 E HN 0.158 nan 8.360 nan 0.000 0.452 26 L N 0.640 121.826 121.223 -0.062 0.000 2.017 26 L HA -0.213 4.109 4.340 -0.030 0.000 0.208 26 L C 2.596 179.441 176.870 -0.040 0.000 1.073 26 L CA 1.526 56.344 54.840 -0.037 0.000 0.745 26 L CB -0.513 41.534 42.059 -0.019 0.000 0.894 26 L HN 0.131 nan 8.230 nan 0.000 0.432 27 K N -0.278 120.089 120.400 -0.054 0.000 2.063 27 K HA -0.139 4.163 4.320 -0.030 0.000 0.208 27 K C 2.262 178.837 176.600 -0.041 0.000 1.048 27 K CA 1.646 57.906 56.287 -0.046 0.000 0.928 27 K CB -0.181 32.285 32.500 -0.056 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.442 28 S N 1.155 116.826 115.700 -0.049 0.000 2.368 28 S HA -0.112 4.340 4.470 -0.030 0.000 0.224 28 S C 1.779 176.361 174.600 -0.030 0.000 1.029 28 S CA 1.225 59.402 58.200 -0.040 0.000 0.988 28 S CB -0.059 63.113 63.200 -0.047 0.000 0.838 28 S HN 0.256 nan 8.310 nan 0.000 0.462 29 K N 0.823 121.204 120.400 -0.031 0.000 2.057 29 K HA 0.014 4.316 4.320 -0.030 0.000 0.207 29 K C 1.936 178.524 176.600 -0.019 0.000 1.049 29 K CA 1.210 57.482 56.287 -0.024 0.000 0.931 29 K CB -0.275 32.211 32.500 -0.023 0.000 0.714 29 K HN 0.301 nan 8.250 nan 0.000 0.440 30 I N 0.830 121.388 120.570 -0.019 0.000 2.226 30 I HA -0.284 3.868 4.170 -0.030 0.000 0.245 30 I C 2.333 178.442 176.117 -0.013 0.000 1.100 30 I CA 1.063 62.354 61.300 -0.015 0.000 1.374 30 I CB -0.084 37.907 38.000 -0.015 0.000 1.057 30 I HN 0.077 nan 8.210 nan 0.000 0.413 31 K N 1.422 121.813 120.400 -0.015 0.000 2.057 31 K HA -0.196 4.106 4.320 -0.030 0.000 0.206 31 K C 2.200 178.794 176.600 -0.011 0.000 1.050 31 K CA 1.421 57.701 56.287 -0.012 0.000 0.935 31 K CB -0.247 32.245 32.500 -0.014 0.000 0.715 31 K HN 0.074 nan 8.250 nan 0.000 0.439 32 R N 0.144 120.636 120.500 -0.013 0.000 2.081 32 R HA -0.053 4.270 4.340 -0.030 0.000 0.235 32 R C 2.118 178.412 176.300 -0.009 0.000 1.131 32 R CA 1.689 57.782 56.100 -0.011 0.000 0.960 32 R CB -0.329 29.963 30.300 -0.013 0.000 0.856 32 R HN 0.266 nan 8.270 nan 0.000 0.436 33 I N 0.966 121.530 120.570 -0.009 0.000 2.142 33 I HA -0.273 3.879 4.170 -0.030 0.000 0.240 33 I C 2.152 178.265 176.117 -0.006 0.000 1.078 33 I CA 1.723 63.018 61.300 -0.008 0.000 1.343 33 I CB -0.295 37.701 38.000 -0.008 0.000 1.046 33 I HN 0.295 nan 8.210 nan 0.000 0.405 34 E N 0.685 120.881 120.200 -0.006 0.000 2.070 34 E HA -0.262 4.071 4.350 -0.030 0.000 0.197 34 E C 1.930 178.528 176.600 -0.004 0.000 1.004 34 E CA 1.552 57.949 56.400 -0.005 0.000 0.805 34 E CB -0.302 29.395 29.700 -0.005 0.000 0.744 34 E HN 0.444 nan 8.360 nan 0.000 0.451 35 N N 0.710 119.407 118.700 -0.005 0.000 2.104 35 N HA -0.192 4.530 4.740 -0.030 0.000 0.190 35 N C 1.778 177.286 175.510 -0.004 0.000 1.024 35 N CA 1.251 54.298 53.050 -0.004 0.000 0.853 35 N CB -0.270 38.214 38.487 -0.005 0.000 1.008 35 N HN 0.153 nan 8.380 nan 0.000 0.424 36 E N 0.979 121.176 120.200 -0.004 0.000 2.051 36 E HA -0.047 4.285 4.350 -0.030 0.000 0.192 36 E C 1.937 178.535 176.600 -0.003 0.000 0.991 36 E CA 0.966 57.364 56.400 -0.004 0.000 0.799 36 E CB -0.364 29.333 29.700 -0.005 0.000 0.748 36 E HN 0.367 nan 8.360 nan 0.000 0.449 37 I N 0.186 120.754 120.570 -0.003 0.000 2.208 37 I HA -0.291 3.862 4.170 -0.030 0.000 0.245 37 I C 2.225 178.340 176.117 -0.002 0.000 1.097 37 I CA 1.236 62.534 61.300 -0.003 0.000 1.363 37 I CB -0.268 37.730 38.000 -0.003 0.000 1.051 37 I HN 0.052 nan 8.210 nan 0.000 0.413 38 K N 0.657 121.056 120.400 -0.002 0.000 2.044 38 K HA -0.219 4.083 4.320 -0.030 0.000 0.210 38 K C 2.190 178.789 176.600 -0.002 0.000 1.049 38 K CA 1.522 57.807 56.287 -0.002 0.000 0.927 38 K CB -0.355 32.144 32.500 -0.002 0.000 0.713 38 K HN 0.142 nan 8.250 nan 0.000 0.443 39 R N 0.168 120.667 120.500 -0.002 0.000 2.096 39 R HA -0.050 4.272 4.340 -0.030 0.000 0.235 39 R C 2.165 178.464 176.300 -0.002 0.000 1.127 39 R CA 1.458 57.557 56.100 -0.002 0.000 0.968 39 R CB -0.226 30.073 30.300 -0.002 0.000 0.861 39 R HN 0.193 nan 8.270 nan 0.000 0.440 40 I N 0.460 121.029 120.570 -0.002 0.000 2.353 40 I HA -0.231 3.921 4.170 -0.030 0.000 0.248 40 I C 1.853 177.969 176.117 -0.001 0.000 1.119 40 I CA 1.341 62.640 61.300 -0.002 0.000 1.417 40 I CB 0.002 38.001 38.000 -0.002 0.000 1.078 40 I HN 0.091 nan 8.210 nan 0.000 0.421 41 K N 1.054 121.453 120.400 -0.001 0.000 2.365 41 K HA -0.043 4.259 4.320 -0.030 0.000 0.197 41 K C 0.776 177.376 176.600 -0.001 0.000 1.042 41 K CA 0.289 56.575 56.287 -0.001 0.000 0.987 41 K CB 0.018 32.518 32.500 -0.001 0.000 0.779 41 K HN 0.369 nan 8.250 nan 0.000 0.484 42 K N 0.000 120.400 120.400 -0.001 0.000 0.000 42 K HA 0.000 4.302 4.320 -0.030 0.000 0.000 42 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 42 K CB 0.000 32.500 32.500 -0.001 0.000 0.000 42 K HN 0.000 nan 8.250 nan 0.000 0.000