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_C 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 0.000 176.344 176.300 0.073 0.000 2.045 3 D CA 0.000 54.057 54.000 0.096 0.000 0.868 3 D CB 0.000 40.837 40.800 0.061 0.000 0.688 4 K N 0.563 120.960 120.400 -0.006 0.000 2.097 4 K HA -0.069 4.357 4.320 0.176 0.000 0.205 4 K C 2.053 178.550 176.600 -0.171 0.000 1.050 4 K CA 1.412 57.607 56.287 -0.154 0.000 0.938 4 K CB -0.596 31.709 32.500 -0.324 0.000 0.718 4 K HN 0.279 nan 8.250 nan 0.000 0.442 5 W N 1.293 122.610 121.300 0.028 0.000 2.381 5 W HA 0.027 4.784 4.660 0.161 0.000 0.301 5 W C 2.663 179.239 176.519 0.096 0.000 1.205 5 W CA 0.777 58.143 57.345 0.034 0.000 1.285 5 W CB -0.203 29.252 29.460 -0.008 0.000 1.133 5 W HN 0.236 nan 8.180 nan 0.000 0.521 6 A N -0.517 122.497 122.820 0.324 0.000 1.930 6 A HA -0.204 4.222 4.320 0.176 0.000 0.217 6 A C 1.990 179.760 177.584 0.310 0.000 1.175 6 A CA 1.979 54.199 52.037 0.305 0.000 0.627 6 A CB -1.134 17.995 19.000 0.216 0.000 0.815 6 A HN 0.187 nan 8.150 nan 0.000 0.443 7 S N -0.950 114.881 115.700 0.217 0.000 2.402 7 S HA -0.099 4.476 4.470 0.176 0.000 0.229 7 S C 1.859 176.613 174.600 0.258 0.000 1.021 7 S CA 1.374 59.695 58.200 0.202 0.000 0.974 7 S CB -0.377 62.892 63.200 0.116 0.000 0.800 7 S HN 0.445 nan 8.310 nan 0.000 0.484 8 L N 1.445 122.808 121.223 0.235 0.000 2.072 8 L HA 0.138 4.583 4.340 0.176 0.000 0.205 8 L C 1.992 179.114 176.870 0.419 0.000 1.079 8 L CA 1.774 56.762 54.840 0.246 0.000 0.752 8 L CB -1.067 41.079 42.059 0.144 0.000 0.906 8 L HN 0.634 nan 8.230 nan 0.000 0.436 9 W N 0.516 121.943 121.300 0.211 0.000 2.317 9 W HA -0.372 4.362 4.660 0.124 0.000 0.318 9 W C 2.259 178.936 176.519 0.264 0.000 1.227 9 W CA 1.807 59.279 57.345 0.212 0.000 1.269 9 W CB -0.304 29.248 29.460 0.153 0.000 1.155 9 W HN 0.470 nan 8.180 nan 0.000 0.484 10 N N 0.242 119.063 118.700 0.201 0.000 2.084 10 N HA -0.284 4.562 4.740 0.176 0.000 0.190 10 N C 1.918 177.479 175.510 0.085 0.000 1.030 10 N CA 2.396 55.455 53.050 0.014 0.000 0.849 10 N CB -1.327 37.229 38.487 0.116 0.000 1.012 10 N HN 0.311 nan 8.380 nan 0.000 0.423 11 W N 0.261 121.593 121.300 0.054 0.000 2.363 11 W HA -0.169 4.587 4.660 0.159 0.000 0.296 11 W C 1.523 178.064 176.519 0.037 0.000 1.212 11 W CA 0.695 58.067 57.345 0.046 0.000 1.260 11 W CB -0.777 28.725 29.460 0.071 0.000 1.131 11 W HN 0.157 nan 8.180 nan 0.000 0.530 12 F N 2.221 122.303 119.950 0.219 0.000 2.163 12 F HA -0.192 4.375 4.527 0.067 0.000 0.297 12 F C 2.165 177.907 175.800 -0.097 0.000 1.094 12 F CA 2.062 60.113 58.000 0.084 0.000 1.290 12 F CB -0.862 38.205 39.000 0.110 0.000 1.017 12 F HN -0.259 nan 8.300 nan 0.000 0.483 13 N N 0.892 119.503 118.700 -0.148 0.000 2.120 13 N HA -0.175 4.671 4.740 0.176 0.000 0.188 13 N C 2.051 177.446 175.510 -0.191 0.000 1.024 13 N CA 1.900 54.767 53.050 -0.305 0.000 0.852 13 N CB -0.537 37.634 38.487 -0.526 0.000 1.003 13 N HN 0.348 nan 8.380 nan 0.000 0.424 14 I N 0.721 121.186 120.570 -0.175 0.000 2.179 14 I HA -0.241 4.034 4.170 0.176 0.000 0.242 14 I C 2.044 178.108 176.117 -0.088 0.000 1.088 14 I CA 1.099 62.331 61.300 -0.114 0.000 1.357 14 I CB -0.458 37.416 38.000 -0.210 0.000 1.051 14 I HN 0.097 nan 8.210 nan 0.000 0.409 15 T N 0.429 114.839 114.554 -0.240 0.000 2.737 15 T HA -0.131 4.324 4.350 0.176 0.000 0.265 15 T C 1.769 176.351 174.700 -0.197 0.000 1.038 15 T CA 1.296 63.244 62.100 -0.252 0.000 1.144 15 T CB -0.339 68.263 68.868 -0.444 0.000 0.866 15 T HN 0.323 nan 8.240 nan 0.000 0.434 16 N N 0.334 118.830 118.700 -0.341 0.000 2.149 16 N HA -0.128 4.717 4.740 0.176 0.000 0.188 16 N C 1.708 177.273 175.510 0.091 0.000 1.019 16 N CA 1.086 54.001 53.050 -0.224 0.000 0.857 16 N CB -0.243 37.997 38.487 -0.412 0.000 0.997 16 N HN 0.597 nan 8.380 nan 0.000 0.426 17 W N 2.190 123.453 121.300 -0.062 0.000 2.355 17 W HA -0.118 4.640 4.660 0.164 0.000 0.309 17 W C 1.708 178.313 176.519 0.143 0.000 1.206 17 W CA 0.713 58.081 57.345 0.039 0.000 1.284 17 W CB -0.331 29.108 29.460 -0.035 0.000 1.145 17 W HN 0.013 nan 8.180 nan 0.000 0.502 18 L N -0.542 120.702 121.223 0.035 0.000 2.083 18 L HA -0.244 4.201 4.340 0.176 0.000 0.209 18 L C 2.651 179.508 176.870 -0.021 0.000 1.083 18 L CA 1.538 56.339 54.840 -0.064 0.000 0.752 18 L CB -1.113 41.014 42.059 0.113 0.000 0.899 18 L HN 0.124 nan 8.230 nan 0.000 0.433 19 W N -0.536 120.664 121.300 -0.168 0.000 2.355 19 W HA -0.291 4.493 4.660 0.207 0.000 0.309 19 W C 2.707 179.124 176.519 -0.171 0.000 1.206 19 W CA 1.263 58.524 57.345 -0.141 0.000 1.284 19 W CB -0.476 28.928 29.460 -0.094 0.000 1.145 19 W HN 0.179 nan 8.180 nan 0.000 0.502 20 Y N 1.159 121.430 120.300 -0.048 0.000 2.102 20 Y HA -0.323 4.331 4.550 0.174 0.000 0.280 20 Y C 2.254 177.969 175.900 -0.307 0.000 1.178 20 Y CA 2.224 60.222 58.100 -0.170 0.000 1.146 20 Y CB -0.969 37.378 38.460 -0.188 0.000 0.968 20 Y HN -0.160 nan 8.280 nan 0.000 0.504 21 I N -0.038 120.155 120.570 -0.627 0.000 2.208 21 I HA -0.335 3.940 4.170 0.176 0.000 0.245 21 I C 2.396 178.234 176.117 -0.465 0.000 1.097 21 I CA 1.485 62.401 61.300 -0.639 0.000 1.363 21 I CB -0.384 37.268 38.000 -0.580 0.000 1.051 21 I HN 0.177 nan 8.210 nan 0.000 0.413 22 K N 0.346 120.520 120.400 -0.377 0.000 2.062 22 K HA -0.036 4.390 4.320 0.176 0.000 0.205 22 K C 2.093 178.522 176.600 -0.285 0.000 1.051 22 K CA 1.113 57.210 56.287 -0.317 0.000 0.941 22 K CB -0.265 32.022 32.500 -0.355 0.000 0.719 22 K HN 0.235 nan 8.250 nan 0.000 0.440 23 I N 1.992 122.398 120.570 -0.273 0.000 2.361 23 I HA -0.201 4.075 4.170 0.176 0.000 0.251 23 I C 1.988 177.954 176.117 -0.250 0.000 1.133 23 I CA 1.300 62.472 61.300 -0.214 0.000 1.413 23 I CB -0.645 37.276 38.000 -0.131 0.000 1.073 23 I HN 0.176 nan 8.210 nan 0.000 0.424 24 E N 0.231 120.196 120.200 -0.391 0.000 2.208 24 E HA -0.224 4.232 4.350 0.176 0.000 0.193 24 E C 1.960 178.421 176.600 -0.231 0.000 0.988 24 E CA 0.673 56.861 56.400 -0.354 0.000 0.828 24 E CB -0.087 29.295 29.700 -0.530 0.000 0.763 24 E HN 0.601 nan 8.360 nan 0.000 0.478 25 E N 0.785 120.847 120.200 -0.231 0.000 2.106 25 E HA -0.130 4.326 4.350 0.176 0.000 0.192 25 E C 2.152 178.672 176.600 -0.135 0.000 0.984 25 E CA 0.497 56.794 56.400 -0.170 0.000 0.806 25 E CB -0.004 29.588 29.700 -0.180 0.000 0.750 25 E HN 0.184 nan 8.360 nan 0.000 0.458 26 L N 0.436 121.576 121.223 -0.139 0.000 2.056 26 L HA -0.133 4.312 4.340 0.176 0.000 0.207 26 L C 2.750 179.569 176.870 -0.086 0.000 1.078 26 L CA 1.248 56.025 54.840 -0.105 0.000 0.749 26 L CB -0.430 41.568 42.059 -0.101 0.000 0.901 26 L HN 0.080 nan 8.230 nan 0.000 0.433 27 K N 0.428 120.772 120.400 -0.093 0.000 2.057 27 K HA -0.114 4.312 4.320 0.176 0.000 0.207 27 K C 2.201 178.764 176.600 -0.062 0.000 1.049 27 K CA 1.575 57.820 56.287 -0.071 0.000 0.931 27 K CB -0.082 32.371 32.500 -0.079 0.000 0.714 27 K HN 0.145 nan 8.250 nan 0.000 0.440 28 S N 0.738 116.394 115.700 -0.074 0.000 2.368 28 S HA -0.142 4.433 4.470 0.176 0.000 0.225 28 S C 1.706 176.275 174.600 -0.051 0.000 1.030 28 S CA 1.415 59.580 58.200 -0.059 0.000 0.999 28 S CB -0.250 62.911 63.200 -0.064 0.000 0.844 28 S HN 0.312 nan 8.310 nan 0.000 0.459 29 K N 0.616 120.982 120.400 -0.057 0.000 2.097 29 K HA 0.021 4.447 4.320 0.176 0.000 0.206 29 K C 1.818 178.394 176.600 -0.039 0.000 1.049 29 K CA 0.922 57.180 56.287 -0.048 0.000 0.933 29 K CB -0.198 32.270 32.500 -0.054 0.000 0.717 29 K HN 0.263 nan 8.250 nan 0.000 0.442 30 I N 1.199 121.745 120.570 -0.040 0.000 2.439 30 I HA -0.183 4.092 4.170 0.176 0.000 0.251 30 I C 2.205 178.308 176.117 -0.025 0.000 1.139 30 I CA 1.246 62.528 61.300 -0.031 0.000 1.438 30 I CB -0.506 37.477 38.000 -0.030 0.000 1.085 30 I HN 0.063 nan 8.210 nan 0.000 0.427 31 K N 1.594 121.979 120.400 -0.027 0.000 2.062 31 K HA -0.157 4.269 4.320 0.176 0.000 0.205 31 K C 2.253 178.842 176.600 -0.019 0.000 1.051 31 K CA 1.281 57.556 56.287 -0.020 0.000 0.941 31 K CB -0.354 32.133 32.500 -0.022 0.000 0.719 31 K HN 0.156 nan 8.250 nan 0.000 0.440 32 R N 0.198 120.684 120.500 -0.022 0.000 2.096 32 R HA -0.056 4.389 4.340 0.176 0.000 0.235 32 R C 2.110 178.399 176.300 -0.018 0.000 1.127 32 R CA 1.608 57.696 56.100 -0.020 0.000 0.968 32 R CB -0.350 29.936 30.300 -0.024 0.000 0.861 32 R HN 0.246 nan 8.270 nan 0.000 0.440 33 I N 1.076 121.634 120.570 -0.019 0.000 2.202 33 I HA -0.229 4.046 4.170 0.176 0.000 0.242 33 I C 2.273 178.382 176.117 -0.013 0.000 1.091 33 I CA 1.525 62.815 61.300 -0.017 0.000 1.368 33 I CB -0.306 37.683 38.000 -0.018 0.000 1.058 33 I HN 0.286 nan 8.210 nan 0.000 0.410 34 E N 0.829 121.021 120.200 -0.013 0.000 2.065 34 E HA -0.268 4.188 4.350 0.176 0.000 0.201 34 E C 1.949 178.544 176.600 -0.009 0.000 1.016 34 E CA 1.611 58.005 56.400 -0.010 0.000 0.818 34 E CB -0.231 29.463 29.700 -0.009 0.000 0.749 34 E HN 0.445 nan 8.360 nan 0.000 0.453 35 N N 0.672 119.367 118.700 -0.009 0.000 2.094 35 N HA -0.209 4.636 4.740 0.176 0.000 0.191 35 N C 1.809 177.314 175.510 -0.008 0.000 1.023 35 N CA 1.324 54.369 53.050 -0.008 0.000 0.857 35 N CB -0.323 38.159 38.487 -0.009 0.000 1.013 35 N HN 0.170 nan 8.380 nan 0.000 0.426 36 E N 1.102 121.297 120.200 -0.009 0.000 2.047 36 E HA -0.016 4.439 4.350 0.176 0.000 0.191 36 E C 2.007 178.602 176.600 -0.008 0.000 0.987 36 E CA 0.807 57.202 56.400 -0.009 0.000 0.799 36 E CB -0.329 29.365 29.700 -0.011 0.000 0.752 36 E HN 0.342 nan 8.360 nan 0.000 0.449 37 I N 0.540 121.105 120.570 -0.008 0.000 2.118 37 I HA -0.322 3.954 4.170 0.176 0.000 0.241 37 I C 2.597 178.711 176.117 -0.005 0.000 1.070 37 I CA 1.596 62.892 61.300 -0.007 0.000 1.327 37 I CB -0.451 37.545 38.000 -0.007 0.000 1.034 37 I HN 0.147 nan 8.210 nan 0.000 0.405 38 K N 0.725 121.122 120.400 -0.005 0.000 2.160 38 K HA -0.248 4.178 4.320 0.176 0.000 0.206 38 K C 2.352 178.950 176.600 -0.004 0.000 1.047 38 K CA 1.482 57.767 56.287 -0.004 0.000 0.930 38 K CB -0.109 32.389 32.500 -0.004 0.000 0.720 38 K HN 0.198 nan 8.250 nan 0.000 0.450 39 R N 0.395 120.893 120.500 -0.005 0.000 2.119 39 R HA -0.010 4.436 4.340 0.176 0.000 0.222 39 R C 2.092 178.390 176.300 -0.004 0.000 1.088 39 R CA 0.883 56.980 56.100 -0.004 0.000 0.984 39 R CB -0.050 30.247 30.300 -0.005 0.000 0.884 39 R HN 0.202 nan 8.270 nan 0.000 0.447 40 I N 0.841 121.408 120.570 -0.005 0.000 2.439 40 I HA -0.174 4.101 4.170 0.176 0.000 0.251 40 I C 0.903 177.018 176.117 -0.004 0.000 1.139 40 I CA 1.233 62.531 61.300 -0.004 0.000 1.438 40 I CB 0.138 38.135 38.000 -0.005 0.000 1.085 40 I HN -0.013 nan 8.210 nan 0.000 0.427 41 K N 1.608 122.006 120.400 -0.003 0.000 3.173 41 K HA 0.142 4.568 4.320 0.176 0.000 0.255 41 K C -0.058 176.541 176.600 -0.002 0.000 1.235 41 K CA -0.008 56.277 56.287 -0.003 0.000 1.250 41 K CB 0.145 32.643 32.500 -0.003 0.000 1.382 41 K HN 0.153 nan 8.250 nan 0.000 0.421 42 K N 0.000 120.399 120.400 -0.002 0.000 2.780 42 K HA 0.000 4.426 4.320 0.176 0.000 0.191 42 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 42 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 42 K HN 0.000 nan 8.250 nan 0.000 0.543