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 1fe6_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSIINETADD IVYRLTVIID DRYESLKNLI TLRADRLEMI INDNVSTILA DATA SEQUENCE SG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.616 115.082 115.700 -0.004 0.000 2.634 2 S HA 0.194 4.664 4.470 0.000 0.000 0.221 2 S C 1.945 176.543 174.600 -0.004 0.000 0.952 2 S CA 0.405 58.602 58.200 -0.004 0.000 0.930 2 S CB 0.039 63.236 63.200 -0.006 0.000 0.780 2 S HN 0.600 nan 8.310 nan 0.000 0.498 3 I N 1.204 121.772 120.570 -0.004 0.000 2.361 3 I HA -0.139 4.031 4.170 0.000 0.000 0.251 3 I C 1.903 178.019 176.117 -0.002 0.000 1.133 3 I CA 1.328 62.626 61.300 -0.004 0.000 1.413 3 I CB -0.062 37.936 38.000 -0.003 0.000 1.073 3 I HN 0.356 nan 8.210 nan 0.000 0.424 4 I N 0.543 121.113 120.570 -0.000 0.000 2.252 4 I HA -0.307 3.863 4.170 0.000 0.000 0.245 4 I C 2.007 178.125 176.117 0.002 0.000 1.102 4 I CA 1.689 62.990 61.300 0.002 0.000 1.385 4 I CB -0.621 37.380 38.000 0.002 0.000 1.064 4 I HN 0.328 nan 8.210 nan 0.000 0.414 5 N N 0.515 119.215 118.700 0.001 0.000 2.142 5 N HA -0.188 4.552 4.740 0.000 0.000 0.186 5 N C 1.694 177.205 175.510 0.001 0.000 1.023 5 N CA 1.075 54.126 53.050 0.001 0.000 0.852 5 N CB -0.037 38.450 38.487 -0.000 0.000 0.998 5 N HN 0.391 nan 8.380 nan 0.000 0.424 6 E N 0.120 120.318 120.200 -0.003 0.000 2.106 6 E HA -0.110 4.240 4.350 0.000 0.000 0.192 6 E C 1.754 178.352 176.600 -0.003 0.000 0.984 6 E CA 1.116 57.511 56.400 -0.008 0.000 0.806 6 E CB -0.015 29.677 29.700 -0.013 0.000 0.750 6 E HN 0.321 nan 8.360 nan 0.000 0.458 7 T N 0.846 115.401 114.554 0.002 0.000 2.821 7 T HA -0.109 4.241 4.350 0.000 0.000 0.267 7 T C 1.996 176.705 174.700 0.016 0.000 1.046 7 T CA 1.067 63.171 62.100 0.008 0.000 1.139 7 T CB -0.162 68.710 68.868 0.007 0.000 0.871 7 T HN 0.235 nan 8.240 nan 0.000 0.454 8 A N 2.006 124.834 122.820 0.014 0.000 1.902 8 A HA -0.158 4.162 4.320 0.000 0.000 0.217 8 A C 2.106 179.707 177.584 0.030 0.000 1.181 8 A CA 1.757 53.805 52.037 0.019 0.000 0.623 8 A CB -0.668 18.340 19.000 0.014 0.000 0.818 8 A HN 0.319 nan 8.150 nan 0.000 0.443 9 D N 0.006 120.422 120.400 0.027 0.000 2.144 9 D HA -0.109 4.531 4.640 0.000 0.000 0.199 9 D C 1.453 177.795 176.300 0.070 0.000 0.984 9 D CA 1.121 55.146 54.000 0.040 0.000 0.834 9 D CB -0.312 40.498 40.800 0.017 0.000 0.955 9 D HN 0.408 nan 8.370 nan 0.000 0.465 10 D N -0.035 120.394 120.400 0.048 0.000 2.144 10 D HA -0.039 4.601 4.640 0.000 0.000 0.200 10 D C 2.289 178.654 176.300 0.108 0.000 0.978 10 D CA 0.304 54.347 54.000 0.073 0.000 0.833 10 D CB 0.148 40.967 40.800 0.030 0.000 0.961 10 D HN 0.250 nan 8.370 nan 0.000 0.470 11 I N 0.506 121.118 120.570 0.069 0.000 2.179 11 I HA -0.229 3.941 4.170 0.000 0.000 0.242 11 I C 2.497 178.651 176.117 0.061 0.000 1.088 11 I CA 0.581 61.915 61.300 0.056 0.000 1.357 11 I CB -0.129 37.892 38.000 0.034 0.000 1.051 11 I HN -0.129 nan 8.210 nan 0.000 0.409 12 V N 0.164 120.117 119.914 0.066 0.000 2.343 12 V HA -0.328 3.792 4.120 0.000 0.000 0.247 12 V C 2.286 178.421 176.094 0.069 0.000 1.051 12 V CA 1.986 64.319 62.300 0.055 0.000 1.036 12 V CB -0.801 31.053 31.823 0.052 0.000 0.654 12 V HN 0.400 nan 8.190 nan 0.000 0.451 13 Y N 1.245 121.544 120.300 -0.001 0.000 2.145 13 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 13 Y C 2.743 178.644 175.900 0.002 0.000 1.145 13 Y CA 1.921 60.021 58.100 -0.000 0.000 1.148 13 Y CB -0.194 38.266 38.460 0.000 0.000 0.981 13 Y HN 0.093 nan 8.280 nan 0.000 0.507 14 R N -0.224 120.348 120.500 0.120 0.000 2.081 14 R HA -0.148 4.192 4.340 0.000 0.000 0.235 14 R C 2.275 178.550 176.300 -0.041 0.000 1.131 14 R CA 1.832 57.956 56.100 0.039 0.000 0.960 14 R CB -0.530 29.823 30.300 0.088 0.000 0.856 14 R HN 0.376 nan 8.270 nan 0.000 0.436 15 L N -0.116 121.093 121.223 -0.023 0.000 2.217 15 L HA -0.099 4.241 4.340 0.000 0.000 0.211 15 L C 2.133 178.966 176.870 -0.062 0.000 1.107 15 L CA 0.981 55.803 54.840 -0.030 0.000 0.783 15 L CB -0.348 41.705 42.059 -0.010 0.000 0.919 15 L HN 0.232 nan 8.230 nan 0.000 0.442 16 T N -0.584 113.908 114.554 -0.102 0.000 2.777 16 T HA -0.145 4.205 4.350 0.000 0.000 0.266 16 T C 2.024 176.636 174.700 -0.148 0.000 1.040 16 T CA 1.204 63.228 62.100 -0.126 0.000 1.141 16 T CB -0.101 68.669 68.868 -0.163 0.000 0.868 16 T HN 0.053 nan 8.240 nan 0.000 0.444 17 V N 1.958 121.744 119.914 -0.214 0.000 2.287 17 V HA -0.157 3.963 4.120 0.000 0.000 0.248 17 V C 2.487 178.534 176.094 -0.079 0.000 1.053 17 V CA 1.276 63.472 62.300 -0.173 0.000 1.027 17 V CB -0.578 31.127 31.823 -0.196 0.000 0.646 17 V HN 0.429 nan 8.190 nan 0.000 0.447 18 I N -0.262 120.273 120.570 -0.059 0.000 2.142 18 I HA -0.225 3.945 4.170 0.000 0.000 0.240 18 I C 2.393 178.505 176.117 -0.008 0.000 1.078 18 I CA 1.897 63.183 61.300 -0.024 0.000 1.343 18 I CB -1.023 36.967 38.000 -0.016 0.000 1.046 18 I HN 0.257 nan 8.210 nan 0.000 0.405 19 I N 0.856 121.417 120.570 -0.014 0.000 2.163 19 I HA -0.338 3.832 4.170 0.000 0.000 0.243 19 I C 2.295 178.436 176.117 0.041 0.000 1.085 19 I CA 1.945 63.249 61.300 0.006 0.000 1.347 19 I CB -0.439 37.550 38.000 -0.017 0.000 1.044 19 I HN 0.234 nan 8.210 nan 0.000 0.408 20 D N 0.584 120.994 120.400 0.016 0.000 2.144 20 D HA -0.248 4.392 4.640 0.000 0.000 0.200 20 D C 1.790 178.158 176.300 0.113 0.000 0.978 20 D CA 1.397 55.438 54.000 0.069 0.000 0.833 20 D CB 0.013 40.817 40.800 0.006 0.000 0.961 20 D HN 0.317 nan 8.370 nan 0.000 0.470 21 D N -0.971 119.457 120.400 0.046 0.000 2.117 21 D HA -0.143 4.497 4.640 0.000 0.000 0.197 21 D C 1.906 178.224 176.300 0.030 0.000 0.987 21 D CA 0.919 54.937 54.000 0.030 0.000 0.829 21 D CB 0.203 41.007 40.800 0.006 0.000 0.961 21 D HN -0.039 nan 8.370 nan 0.000 0.460 22 R N -0.472 120.052 120.500 0.040 0.000 2.092 22 R HA -0.138 4.202 4.340 0.000 0.000 0.231 22 R C 2.245 178.567 176.300 0.038 0.000 1.119 22 R CA 0.969 57.086 56.100 0.029 0.000 0.970 22 R CB -1.333 28.987 30.300 0.032 0.000 0.864 22 R HN 0.487 nan 8.270 nan 0.000 0.440 23 Y N 2.373 122.662 120.300 -0.018 0.000 2.145 23 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 23 Y C 2.105 177.997 175.900 -0.014 0.000 1.145 23 Y CA 1.559 59.649 58.100 -0.016 0.000 1.148 23 Y CB 0.010 38.459 38.460 -0.018 0.000 0.981 23 Y HN -0.074 nan 8.280 nan 0.000 0.507 24 E N 0.217 120.305 120.200 -0.187 0.000 2.085 24 E HA -0.177 4.174 4.350 0.000 0.000 0.194 24 E C 2.386 178.850 176.600 -0.227 0.000 0.994 24 E CA 1.412 57.655 56.400 -0.262 0.000 0.801 24 E CB -0.416 29.264 29.700 -0.034 0.000 0.743 24 E HN 0.499 nan 8.360 nan 0.000 0.453 25 S N 0.909 116.529 115.700 -0.133 0.000 2.368 25 S HA -0.082 4.388 4.470 0.000 0.000 0.225 25 S C 2.147 176.672 174.600 -0.124 0.000 1.030 25 S CA 0.760 58.901 58.200 -0.099 0.000 0.999 25 S CB -0.180 62.987 63.200 -0.055 0.000 0.844 25 S HN 0.189 nan 8.310 nan 0.000 0.459 26 L N 1.227 122.359 121.223 -0.152 0.000 2.093 26 L HA -0.066 4.274 4.340 0.000 0.000 0.208 26 L C 2.600 179.355 176.870 -0.190 0.000 1.085 26 L CA 1.123 55.880 54.840 -0.138 0.000 0.755 26 L CB -0.433 41.564 42.059 -0.102 0.000 0.904 26 L HN 0.270 nan 8.230 nan 0.000 0.435 27 K N 0.386 120.577 120.400 -0.349 0.000 2.032 27 K HA -0.199 4.121 4.320 0.000 0.000 0.209 27 K C 1.886 178.372 176.600 -0.189 0.000 1.048 27 K CA 1.644 57.727 56.287 -0.340 0.000 0.927 27 K CB 0.000 32.144 32.500 -0.594 0.000 0.712 27 K HN 0.294 nan 8.250 nan 0.000 0.441 28 N N 1.269 119.867 118.700 -0.170 0.000 2.166 28 N HA -0.170 4.570 4.740 0.000 0.000 0.186 28 N C 1.783 177.248 175.510 -0.076 0.000 1.019 28 N CA 0.856 53.845 53.050 -0.102 0.000 0.856 28 N CB -0.351 38.086 38.487 -0.085 0.000 0.993 28 N HN 0.168 nan 8.380 nan 0.000 0.426 29 L N 1.312 122.488 121.223 -0.078 0.000 2.017 29 L HA 0.019 4.359 4.340 0.000 0.000 0.208 29 L C 1.983 178.824 176.870 -0.049 0.000 1.073 29 L CA 1.256 56.063 54.840 -0.055 0.000 0.745 29 L CB -0.556 41.472 42.059 -0.051 0.000 0.894 29 L HN 0.058 nan 8.230 nan 0.000 0.432 30 I N -0.891 119.644 120.570 -0.058 0.000 2.226 30 I HA -0.315 3.855 4.170 0.000 0.000 0.245 30 I C 2.193 178.288 176.117 -0.037 0.000 1.100 30 I CA 1.763 63.036 61.300 -0.044 0.000 1.374 30 I CB -0.692 37.280 38.000 -0.047 0.000 1.057 30 I HN 0.300 nan 8.210 nan 0.000 0.413 31 T N 1.123 115.650 114.554 -0.045 0.000 2.746 31 T HA -0.168 4.182 4.350 0.000 0.000 0.267 31 T C 1.844 176.528 174.700 -0.027 0.000 1.039 31 T CA 1.262 63.341 62.100 -0.034 0.000 1.142 31 T CB -0.329 68.516 68.868 -0.039 0.000 0.866 31 T HN 0.190 nan 8.240 nan 0.000 0.444 32 L N 1.324 122.529 121.223 -0.031 0.000 2.017 32 L HA -0.024 4.316 4.340 0.000 0.000 0.208 32 L C 2.342 179.201 176.870 -0.020 0.000 1.073 32 L CA 1.730 56.555 54.840 -0.024 0.000 0.745 32 L CB -0.414 41.630 42.059 -0.026 0.000 0.894 32 L HN -0.049 nan 8.230 nan 0.000 0.432 33 R N 0.112 120.599 120.500 -0.021 0.000 2.115 33 R HA 0.047 4.387 4.340 0.000 0.000 0.230 33 R C 2.211 178.503 176.300 -0.014 0.000 1.111 33 R CA 1.211 57.301 56.100 -0.016 0.000 0.976 33 R CB -1.459 28.831 30.300 -0.017 0.000 0.870 33 R HN 0.540 nan 8.270 nan 0.000 0.445 34 A N 1.522 124.333 122.820 -0.015 0.000 1.873 34 A HA -0.146 4.174 4.320 0.000 0.000 0.215 34 A C 1.683 179.261 177.584 -0.010 0.000 1.186 34 A CA 1.606 53.636 52.037 -0.012 0.000 0.616 34 A CB -0.313 18.680 19.000 -0.012 0.000 0.823 34 A HN 0.138 nan 8.150 nan 0.000 0.442 35 D N -0.446 119.947 120.400 -0.011 0.000 2.117 35 D HA -0.120 4.520 4.640 0.000 0.000 0.197 35 D C 2.188 178.483 176.300 -0.009 0.000 0.987 35 D CA 1.062 55.056 54.000 -0.010 0.000 0.829 35 D CB -0.338 40.456 40.800 -0.011 0.000 0.961 35 D HN 0.413 nan 8.370 nan 0.000 0.460 36 R N 0.128 120.622 120.500 -0.010 0.000 2.083 36 R HA -0.054 4.286 4.340 0.000 0.000 0.237 36 R C 2.596 178.891 176.300 -0.007 0.000 1.137 36 R CA 0.671 56.766 56.100 -0.008 0.000 0.951 36 R CB -0.398 29.896 30.300 -0.009 0.000 0.851 36 R HN 0.204 nan 8.270 nan 0.000 0.434 37 L N 0.658 121.876 121.223 -0.007 0.000 2.046 37 L HA -0.194 4.146 4.340 0.000 0.000 0.208 37 L C 2.276 179.143 176.870 -0.005 0.000 1.077 37 L CA 1.442 56.279 54.840 -0.006 0.000 0.747 37 L CB -0.338 41.717 42.059 -0.006 0.000 0.896 37 L HN 0.264 nan 8.230 nan 0.000 0.432 38 E N -0.629 119.568 120.200 -0.005 0.000 2.077 38 E HA -0.288 4.062 4.350 0.000 0.000 0.193 38 E C 2.085 178.683 176.600 -0.004 0.000 0.989 38 E CA 1.416 57.814 56.400 -0.004 0.000 0.800 38 E CB -0.161 29.537 29.700 -0.004 0.000 0.746 38 E HN 0.295 nan 8.360 nan 0.000 0.452 39 M N 0.913 120.510 119.600 -0.004 0.000 2.132 39 M HA -0.103 4.377 4.480 0.000 0.000 0.263 39 M C 1.921 178.219 176.300 -0.004 0.000 1.065 39 M CA 1.415 56.713 55.300 -0.004 0.000 1.122 39 M CB -0.138 32.459 32.600 -0.005 0.000 1.365 39 M HN 0.041 nan 8.290 nan 0.000 0.411 40 I N -0.620 119.947 120.570 -0.004 0.000 2.179 40 I HA -0.333 3.837 4.170 0.000 0.000 0.242 40 I C 2.215 178.330 176.117 -0.003 0.000 1.088 40 I CA 1.367 62.665 61.300 -0.004 0.000 1.357 40 I CB -0.470 37.527 38.000 -0.004 0.000 1.051 40 I HN 0.286 nan 8.210 nan 0.000 0.409 41 I N 0.692 121.260 120.570 -0.003 0.000 2.179 41 I HA -0.304 3.866 4.170 0.000 0.000 0.242 41 I C 2.260 178.376 176.117 -0.002 0.000 1.088 41 I CA 1.329 62.628 61.300 -0.003 0.000 1.357 41 I CB -0.559 37.439 38.000 -0.003 0.000 1.051 41 I HN 0.310 nan 8.210 nan 0.000 0.409 42 N N 0.847 119.546 118.700 -0.002 0.000 2.120 42 N HA -0.178 4.562 4.740 0.000 0.000 0.188 42 N C 1.445 176.954 175.510 -0.002 0.000 1.024 42 N CA 1.465 54.514 53.050 -0.002 0.000 0.852 42 N CB -0.447 38.038 38.487 -0.002 0.000 1.003 42 N HN 0.342 nan 8.380 nan 0.000 0.424 43 D N 0.923 121.322 120.400 -0.002 0.000 2.097 43 D HA -0.064 4.576 4.640 0.000 0.000 0.195 43 D C 1.545 177.843 176.300 -0.002 0.000 0.989 43 D CA 0.752 54.751 54.000 -0.002 0.000 0.827 43 D CB -0.403 40.395 40.800 -0.002 0.000 0.966 43 D HN 0.217 nan 8.370 nan 0.000 0.456 44 N N 0.404 119.102 118.700 -0.002 0.000 2.166 44 N HA -0.096 4.644 4.740 0.000 0.000 0.186 44 N C 2.033 177.542 175.510 -0.002 0.000 1.019 44 N CA 0.403 53.452 53.050 -0.002 0.000 0.856 44 N CB -0.229 38.257 38.487 -0.002 0.000 0.993 44 N HN 0.078 nan 8.380 nan 0.000 0.426 45 V N 1.056 120.969 119.914 -0.002 0.000 2.343 45 V HA -0.174 3.946 4.120 0.000 0.000 0.247 45 V C 2.257 178.350 176.094 -0.001 0.000 1.051 45 V CA 1.434 63.733 62.300 -0.001 0.000 1.036 45 V CB -0.598 31.224 31.823 -0.001 0.000 0.654 45 V HN 0.258 nan 8.190 nan 0.000 0.451 46 S N -0.207 115.492 115.700 -0.001 0.000 2.356 46 S HA -0.219 4.252 4.470 0.000 0.000 0.223 46 S C 2.099 176.698 174.600 -0.001 0.000 1.032 46 S CA 2.033 60.232 58.200 -0.001 0.000 1.005 46 S CB -0.474 62.725 63.200 -0.001 0.000 0.867 46 S HN 0.690 nan 8.310 nan 0.000 0.449 47 T N 2.658 117.212 114.554 -0.001 0.000 2.684 47 T HA -0.007 4.343 4.350 0.000 0.000 0.267 47 T C 1.749 176.448 174.700 -0.001 0.000 1.036 47 T CA 1.187 63.286 62.100 -0.001 0.000 1.148 47 T CB -0.436 68.431 68.868 -0.001 0.000 0.863 47 T HN 0.310 nan 8.240 nan 0.000 0.436 48 I N 0.696 121.265 120.570 -0.001 0.000 2.179 48 I HA -0.135 4.035 4.170 0.000 0.000 0.242 48 I C 2.287 178.403 176.117 -0.001 0.000 1.088 48 I CA 1.238 62.538 61.300 -0.001 0.000 1.357 48 I CB -0.433 37.566 38.000 -0.001 0.000 1.051 48 I HN 0.195 nan 8.210 nan 0.000 0.409 49 L N 0.598 121.821 121.223 -0.001 0.000 2.131 49 L HA -0.184 4.156 4.340 0.000 0.000 0.210 49 L C 2.641 179.511 176.870 -0.001 0.000 1.092 49 L CA 1.183 56.023 54.840 -0.001 0.000 0.759 49 L CB -0.669 41.390 42.059 -0.001 0.000 0.903 49 L HN 0.246 nan 8.230 nan 0.000 0.435 50 A N -1.420 121.400 122.820 -0.001 0.000 2.209 50 A HA -0.052 4.268 4.320 0.000 0.000 0.212 50 A C 2.244 179.828 177.584 -0.001 0.000 1.158 50 A CA 1.360 53.397 52.037 -0.001 0.000 0.742 50 A CB -0.186 18.813 19.000 -0.001 0.000 0.790 50 A HN 0.367 nan 8.150 nan 0.000 0.472 51 S N -1.777 113.922 115.700 -0.001 0.000 2.520 51 S HA 0.491 4.961 4.470 0.000 0.000 0.219 51 S C 0.796 175.396 174.600 -0.001 0.000 1.028 51 S CA 0.508 58.708 58.200 -0.001 0.000 0.921 51 S CB 0.556 63.756 63.200 -0.001 0.000 0.844 51 S HN 1.499 nan 8.310 nan 0.000 0.495 52 G N 0.000 108.800 108.800 -0.001 0.000 5.446 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925