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 3fxe_1_B DATA FIRST_RESID 30 DATA SEQUENCE TDATLGSVYS EIISPVKDCI LTVAKAVSFN PGGKDNTDAV EVLTELNTKV DATA SEQUENCE ERAAXN 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.704 174.700 0.006 0.000 1.109 30 T CA 0.000 62.103 62.100 0.005 0.000 1.349 30 T CB 0.000 68.870 68.868 0.004 0.000 0.612 31 D N 0.204 120.607 120.400 0.005 0.000 10.781 31 D HA 0.136 4.777 4.640 0.001 0.000 0.338 31 D C 0.032 176.336 176.300 0.007 0.000 3.118 31 D CA 0.841 54.844 54.000 0.005 0.000 2.702 31 D CB -0.344 40.459 40.800 0.005 0.000 1.194 31 D HN 1.380 nan 8.370 nan 0.000 0.935 32 A N 2.620 125.443 122.820 0.005 0.000 2.462 32 A HA 0.596 4.917 4.320 0.001 0.000 0.243 32 A C 0.923 178.514 177.584 0.012 0.000 1.076 32 A CA 0.984 53.025 52.037 0.007 0.000 0.773 32 A CB 0.415 19.416 19.000 0.001 0.000 1.010 32 A HN 0.869 nan 8.150 nan 0.000 0.493 33 T N -0.412 114.154 114.554 0.020 0.000 2.831 33 T HA 0.453 4.804 4.350 0.001 0.000 0.287 33 T C 0.774 175.502 174.700 0.047 0.000 1.070 33 T CA -0.203 61.914 62.100 0.030 0.000 1.010 33 T CB 0.584 69.471 68.868 0.031 0.000 1.264 33 T HN 0.696 nan 8.240 nan 0.000 0.532 34 L N 1.248 122.510 121.223 0.065 0.000 2.131 34 L HA 0.212 4.553 4.340 0.001 0.000 0.210 34 L C 2.360 179.343 176.870 0.187 0.000 1.092 34 L CA 2.586 57.497 54.840 0.118 0.000 0.759 34 L CB -1.161 40.969 42.059 0.119 0.000 0.903 34 L HN 0.948 nan 8.230 nan 0.000 0.435 35 G N -1.084 107.790 108.800 0.124 0.000 2.434 35 G HA2 -0.287 3.674 3.960 0.001 0.000 0.214 35 G HA3 -0.287 3.674 3.960 0.001 0.000 0.214 35 G C 1.611 176.585 174.900 0.123 0.000 1.202 35 G CA 0.966 46.142 45.100 0.126 0.000 0.788 35 G HN 0.567 nan 8.290 nan 0.000 0.539 36 S N 0.219 115.961 115.700 0.071 0.000 2.440 36 S HA -0.087 4.384 4.470 0.001 0.000 0.238 36 S C 2.208 176.827 174.600 0.032 0.000 1.010 36 S CA 1.390 59.618 58.200 0.046 0.000 0.972 36 S CB -0.308 62.908 63.200 0.026 0.000 0.774 36 S HN 0.097 nan 8.310 nan 0.000 0.501 37 V N 0.285 120.214 119.914 0.026 0.000 2.379 37 V HA -0.090 4.031 4.120 0.001 0.000 0.245 37 V C 2.229 178.255 176.094 -0.113 0.000 1.044 37 V CA 1.683 63.945 62.300 -0.063 0.000 1.036 37 V CB -0.876 30.877 31.823 -0.117 0.000 0.664 37 V HN 0.497 nan 8.190 nan 0.000 0.453 38 Y N 1.045 121.345 120.300 0.001 0.000 2.220 38 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 38 Y C 2.886 178.787 175.900 0.000 0.000 1.129 38 Y CA 1.723 59.823 58.100 0.001 0.000 1.161 38 Y CB -0.412 38.049 38.460 0.001 0.000 0.997 38 Y HN 0.396 nan 8.280 nan 0.000 0.522 39 S N -0.662 115.126 115.700 0.146 0.000 2.414 39 S HA -0.085 4.386 4.470 0.001 0.000 0.227 39 S C 1.329 175.955 174.600 0.043 0.000 1.022 39 S CA 1.152 59.401 58.200 0.083 0.000 0.958 39 S CB -0.198 63.041 63.200 0.065 0.000 0.797 39 S HN 0.528 nan 8.310 nan 0.000 0.493 40 E N -0.104 120.112 120.200 0.027 0.000 2.498 40 E HA 0.412 4.763 4.350 0.001 0.000 0.203 40 E C 0.868 177.463 176.600 -0.009 0.000 1.013 40 E CA 0.051 56.456 56.400 0.008 0.000 0.927 40 E CB 0.410 30.114 29.700 0.007 0.000 1.012 40 E HN 0.565 nan 8.360 nan 0.000 0.482 41 I N -0.502 120.053 120.570 -0.024 0.000 3.557 41 I HA -0.018 4.153 4.170 0.001 0.000 0.259 41 I C 1.614 177.699 176.117 -0.053 0.000 1.108 41 I CA -0.230 61.042 61.300 -0.046 0.000 1.536 41 I CB 0.122 38.078 38.000 -0.074 0.000 1.727 41 I HN -0.029 nan 8.210 nan 0.000 0.408 42 I N 1.337 121.849 120.570 -0.096 0.000 2.151 42 I HA -0.263 3.908 4.170 0.001 0.000 0.243 42 I C 2.571 178.687 176.117 -0.002 0.000 1.080 42 I CA 1.824 63.073 61.300 -0.085 0.000 1.339 42 I CB -1.250 36.639 38.000 -0.185 0.000 1.039 42 I HN 0.211 nan 8.210 nan 0.000 0.409 43 S N 0.859 116.579 115.700 0.033 0.000 2.355 43 S HA -0.064 4.407 4.470 0.001 0.000 0.222 43 S C -0.133 174.479 174.600 0.021 0.000 1.031 43 S CA 1.347 59.573 58.200 0.044 0.000 0.993 43 S CB -1.134 62.099 63.200 0.056 0.000 0.859 43 S HN 0.295 nan 8.310 nan 0.000 0.453 44 P HA -0.043 nan 4.420 nan 0.000 0.215 44 P C 1.590 178.891 177.300 0.002 0.000 1.157 44 P CA 0.784 63.887 63.100 0.005 0.000 0.868 44 P CB -0.113 31.587 31.700 0.000 0.000 0.788 45 V N 0.415 120.326 119.914 -0.005 0.000 2.332 45 V HA -0.256 3.865 4.120 0.001 0.000 0.248 45 V C 2.517 178.611 176.094 0.001 0.000 1.055 45 V CA 1.676 63.972 62.300 -0.006 0.000 1.038 45 V CB -0.985 30.828 31.823 -0.017 0.000 0.651 45 V HN 0.142 nan 8.190 nan 0.000 0.450 46 K N 0.005 120.409 120.400 0.006 0.000 2.063 46 K HA -0.235 4.086 4.320 0.001 0.000 0.208 46 K C 1.850 178.457 176.600 0.013 0.000 1.048 46 K CA 2.027 58.322 56.287 0.014 0.000 0.928 46 K CB -0.475 32.041 32.500 0.025 0.000 0.713 46 K HN 0.476 nan 8.250 nan 0.000 0.442 47 D N 0.281 120.688 120.400 0.012 0.000 2.117 47 D HA -0.133 4.508 4.640 0.001 0.000 0.197 47 D C 2.122 178.427 176.300 0.007 0.000 0.987 47 D CA 0.888 54.894 54.000 0.010 0.000 0.829 47 D CB -0.550 40.255 40.800 0.009 0.000 0.961 47 D HN 0.218 nan 8.370 nan 0.000 0.460 48 C N 0.618 119.921 119.300 0.005 0.000 2.413 48 C HA -0.090 4.371 4.460 0.001 0.000 0.276 48 C C 2.871 177.865 174.990 0.006 0.000 1.248 48 C CA 0.059 59.079 59.018 0.004 0.000 1.742 48 C CB -0.959 26.782 27.740 0.002 0.000 2.017 48 C HN 0.345 nan 8.230 nan 0.000 0.481 49 I N 0.484 121.058 120.570 0.007 0.000 2.208 49 I HA -0.245 3.925 4.170 0.001 0.000 0.245 49 I C 2.374 178.498 176.117 0.012 0.000 1.097 49 I CA 1.607 62.912 61.300 0.009 0.000 1.363 49 I CB -0.418 37.587 38.000 0.009 0.000 1.051 49 I HN 0.355 nan 8.210 nan 0.000 0.413 50 L N -0.130 121.100 121.223 0.011 0.000 2.046 50 L HA -0.223 4.118 4.340 0.001 0.000 0.208 50 L C 2.611 179.489 176.870 0.013 0.000 1.077 50 L CA 1.657 56.505 54.840 0.012 0.000 0.747 50 L CB -0.949 41.116 42.059 0.011 0.000 0.896 50 L HN 0.245 nan 8.230 nan 0.000 0.432 51 T N -0.798 113.762 114.554 0.010 0.000 2.777 51 T HA -0.131 4.220 4.350 0.001 0.000 0.266 51 T C 1.984 176.693 174.700 0.014 0.000 1.040 51 T CA 1.237 63.342 62.100 0.008 0.000 1.141 51 T CB -0.175 68.694 68.868 0.003 0.000 0.868 51 T HN 0.052 nan 8.240 nan 0.000 0.444 52 V N 1.793 121.716 119.914 0.015 0.000 2.490 52 V HA -0.144 3.976 4.120 0.001 0.000 0.250 52 V C 2.857 178.969 176.094 0.029 0.000 1.061 52 V CA 1.478 63.791 62.300 0.021 0.000 1.064 52 V CB -1.174 30.659 31.823 0.017 0.000 0.670 52 V HN 0.520 nan 8.190 nan 0.000 0.461 53 A N -0.126 122.709 122.820 0.025 0.000 1.978 53 A HA -0.246 4.074 4.320 0.001 0.000 0.220 53 A C 2.286 179.894 177.584 0.041 0.000 1.170 53 A CA 1.905 53.959 52.037 0.029 0.000 0.636 53 A CB -0.386 18.627 19.000 0.023 0.000 0.810 53 A HN 0.573 nan 8.150 nan 0.000 0.448 54 K N -0.401 120.022 120.400 0.039 0.000 2.155 54 K HA 0.038 4.359 4.320 0.001 0.000 0.203 54 K C 2.264 178.919 176.600 0.091 0.000 1.052 54 K CA 0.933 57.251 56.287 0.051 0.000 0.948 54 K CB -0.256 32.259 32.500 0.025 0.000 0.728 54 K HN 0.436 nan 8.250 nan 0.000 0.448 55 A N 1.079 123.948 122.820 0.082 0.000 1.898 55 A HA -0.093 4.227 4.320 0.001 0.000 0.216 55 A C 2.361 180.035 177.584 0.150 0.000 1.181 55 A CA 1.125 53.240 52.037 0.131 0.000 0.620 55 A CB -0.575 18.476 19.000 0.086 0.000 0.819 55 A HN 0.043 nan 8.150 nan 0.000 0.442 56 V N -0.496 119.470 119.914 0.088 0.000 2.237 56 V HA -0.233 3.888 4.120 0.001 0.000 0.245 56 V C 2.785 178.914 176.094 0.058 0.000 1.046 56 V CA 2.392 64.727 62.300 0.058 0.000 1.007 56 V CB -0.774 31.070 31.823 0.036 0.000 0.638 56 V HN 0.635 nan 8.190 nan 0.000 0.445 57 S N -1.080 114.664 115.700 0.073 0.000 2.420 57 S HA -0.228 4.243 4.470 0.001 0.000 0.237 57 S C 1.750 176.409 174.600 0.098 0.000 1.023 57 S CA 2.125 60.366 58.200 0.070 0.000 0.991 57 S CB -0.385 62.859 63.200 0.073 0.000 0.792 57 S HN 0.627 nan 8.310 nan 0.000 0.488 58 F N 1.398 121.349 119.950 0.001 0.000 2.374 58 F HA 0.413 4.941 4.527 0.001 0.000 0.291 58 F C 0.551 176.351 175.800 0.001 0.000 1.084 58 F CA 0.252 58.252 58.000 0.001 0.000 1.413 58 F CB 0.012 39.012 39.000 0.001 0.000 1.099 58 F HN 0.124 nan 8.300 nan 0.000 0.534 59 N N 0.825 119.421 118.700 -0.173 0.000 2.706 59 N HA 0.307 5.047 4.740 0.001 0.000 0.240 59 N C -2.222 173.222 175.510 -0.110 0.000 1.039 59 N CA -2.124 50.779 53.050 -0.245 0.000 0.888 59 N CB 1.277 39.741 38.487 -0.039 0.000 1.128 59 N HN -0.118 nan 8.380 nan 0.000 0.512 60 P HA -0.040 nan 4.420 nan 0.000 0.205 60 P C 0.265 177.535 177.300 -0.049 0.000 1.181 60 P CA 0.711 63.768 63.100 -0.071 0.000 0.933 60 P CB -0.271 31.382 31.700 -0.079 0.000 0.775 61 G N -0.710 108.057 108.800 -0.055 0.000 2.287 61 G HA2 0.335 4.296 3.960 0.001 0.000 0.235 61 G HA3 0.335 4.296 3.960 0.001 0.000 0.235 61 G C 0.202 175.088 174.900 -0.024 0.000 1.258 61 G CA 0.580 45.658 45.100 -0.036 0.000 0.884 61 G HN 0.568 nan 8.290 nan 0.000 0.518 62 G N 1.628 110.420 108.800 -0.013 0.000 2.944 62 G HA2 0.085 4.045 3.960 0.001 0.000 0.471 62 G HA3 0.085 4.045 3.960 0.001 0.000 0.471 62 G C 0.219 175.119 174.900 0.000 0.000 1.388 62 G CA 0.260 45.359 45.100 -0.003 0.000 1.087 62 G HN 0.918 nan 8.290 nan 0.000 0.596 63 K N 0.696 121.097 120.400 0.001 0.000 2.284 63 K HA 0.039 4.360 4.320 0.001 0.000 0.198 63 K C 1.472 178.075 176.600 0.005 0.000 1.048 63 K CA 1.115 57.404 56.287 0.002 0.000 0.987 63 K CB 0.022 32.523 32.500 0.001 0.000 0.800 63 K HN 0.369 nan 8.250 nan 0.000 0.486 64 D N 1.617 122.021 120.400 0.007 0.000 2.092 64 D HA -0.184 4.456 4.640 0.001 0.000 0.193 64 D C 1.536 177.843 176.300 0.012 0.000 0.994 64 D CA 1.100 55.106 54.000 0.009 0.000 0.828 64 D CB -0.367 40.440 40.800 0.011 0.000 0.963 64 D HN 0.261 nan 8.370 nan 0.000 0.450 65 N N 0.120 118.829 118.700 0.016 0.000 2.166 65 N HA -0.088 4.652 4.740 0.001 0.000 0.186 65 N C 1.791 177.311 175.510 0.015 0.000 1.019 65 N CA 1.039 54.101 53.050 0.019 0.000 0.856 65 N CB -0.435 38.070 38.487 0.029 0.000 0.993 65 N HN 0.193 nan 8.380 nan 0.000 0.426 66 T N 1.063 115.624 114.554 0.012 0.000 2.857 66 T HA -0.051 4.299 4.350 0.001 0.000 0.266 66 T C 1.194 175.899 174.700 0.007 0.000 1.048 66 T CA 0.783 62.888 62.100 0.009 0.000 1.139 66 T CB -0.132 68.740 68.868 0.007 0.000 0.874 66 T HN 0.122 nan 8.240 nan 0.000 0.455 67 D N 1.398 121.801 120.400 0.006 0.000 2.144 67 D HA -0.012 4.628 4.640 0.001 0.000 0.199 67 D C 2.330 178.633 176.300 0.005 0.000 0.984 67 D CA 1.150 55.153 54.000 0.005 0.000 0.834 67 D CB -0.376 40.426 40.800 0.004 0.000 0.955 67 D HN 0.372 nan 8.370 nan 0.000 0.465 68 A N 0.459 123.282 122.820 0.006 0.000 1.883 68 A HA -0.165 4.156 4.320 0.001 0.000 0.217 68 A C 2.546 180.133 177.584 0.005 0.000 1.186 68 A CA 1.430 53.471 52.037 0.006 0.000 0.624 68 A CB -0.815 18.190 19.000 0.008 0.000 0.822 68 A HN 0.160 nan 8.150 nan 0.000 0.444 69 V N 0.334 120.252 119.914 0.007 0.000 2.407 69 V HA -0.236 3.885 4.120 0.001 0.000 0.248 69 V C 2.669 178.766 176.094 0.005 0.000 1.055 69 V CA 2.208 64.512 62.300 0.007 0.000 1.049 69 V CB -0.653 31.176 31.823 0.009 0.000 0.662 69 V HN 0.681 nan 8.190 nan 0.000 0.455 70 E N 0.468 120.670 120.200 0.004 0.000 2.031 70 E HA -0.184 4.166 4.350 0.001 0.000 0.193 70 E C 2.256 178.856 176.600 0.001 0.000 0.994 70 E CA 1.758 58.160 56.400 0.003 0.000 0.800 70 E CB -0.208 29.493 29.700 0.002 0.000 0.752 70 E HN 0.417 nan 8.360 nan 0.000 0.447 71 V N 1.615 121.529 119.914 0.000 0.000 2.332 71 V HA -0.272 3.849 4.120 0.001 0.000 0.248 71 V C 2.706 178.798 176.094 -0.004 0.000 1.055 71 V CA 1.632 63.931 62.300 -0.002 0.000 1.038 71 V CB -0.528 31.294 31.823 -0.002 0.000 0.651 71 V HN 0.255 nan 8.190 nan 0.000 0.450 72 L N -0.567 120.654 121.223 -0.003 0.000 2.141 72 L HA -0.134 4.207 4.340 0.001 0.000 0.209 72 L C 2.582 179.449 176.870 -0.006 0.000 1.094 72 L CA 1.708 56.545 54.840 -0.005 0.000 0.763 72 L CB -0.870 41.188 42.059 -0.002 0.000 0.908 72 L HN 0.336 nan 8.230 nan 0.000 0.437 73 T N -1.093 113.460 114.554 -0.002 0.000 2.777 73 T HA -0.199 4.152 4.350 0.001 0.000 0.266 73 T C 1.783 176.480 174.700 -0.005 0.000 1.040 73 T CA 1.162 63.261 62.100 -0.001 0.000 1.141 73 T CB -0.041 68.829 68.868 0.002 0.000 0.868 73 T HN 0.327 nan 8.240 nan 0.000 0.444 74 E N 0.355 120.552 120.200 -0.005 0.000 2.077 74 E HA -0.143 4.208 4.350 0.001 0.000 0.193 74 E C 2.124 178.717 176.600 -0.012 0.000 0.989 74 E CA 0.860 57.256 56.400 -0.007 0.000 0.800 74 E CB -0.154 29.543 29.700 -0.006 0.000 0.746 74 E HN 0.243 nan 8.360 nan 0.000 0.452 75 L N 1.567 122.781 121.223 -0.015 0.000 1.989 75 L HA -0.208 4.133 4.340 0.001 0.000 0.211 75 L C 1.788 178.638 176.870 -0.032 0.000 1.071 75 L CA 1.885 56.712 54.840 -0.022 0.000 0.749 75 L CB -0.710 41.336 42.059 -0.021 0.000 0.890 75 L HN 0.084 nan 8.230 nan 0.000 0.431 76 N N -0.888 117.794 118.700 -0.030 0.000 2.120 76 N HA -0.192 4.549 4.740 0.001 0.000 0.188 76 N C 1.946 177.432 175.510 -0.039 0.000 1.024 76 N CA 1.738 54.763 53.050 -0.042 0.000 0.852 76 N CB -0.621 37.849 38.487 -0.028 0.000 1.003 76 N HN 0.606 nan 8.380 nan 0.000 0.424 77 T N 0.341 114.883 114.554 -0.020 0.000 2.788 77 T HA -0.085 4.266 4.350 0.001 0.000 0.268 77 T C 1.683 176.371 174.700 -0.019 0.000 1.044 77 T CA 1.259 63.352 62.100 -0.012 0.000 1.139 77 T CB 0.049 68.916 68.868 -0.003 0.000 0.867 77 T HN 0.175 nan 8.240 nan 0.000 0.454 78 K N 0.128 120.514 120.400 -0.024 0.000 2.062 78 K HA 0.024 4.345 4.320 0.001 0.000 0.205 78 K C 2.333 178.909 176.600 -0.040 0.000 1.051 78 K CA 1.236 57.508 56.287 -0.025 0.000 0.941 78 K CB -0.293 32.194 32.500 -0.022 0.000 0.719 78 K HN 0.236 nan 8.250 nan 0.000 0.440 79 V N 2.072 121.949 119.914 -0.061 0.000 2.358 79 V HA -0.220 3.900 4.120 0.001 0.000 0.246 79 V C 1.974 177.992 176.094 -0.127 0.000 1.047 79 V CA 1.740 63.983 62.300 -0.095 0.000 1.035 79 V CB -0.441 31.309 31.823 -0.122 0.000 0.658 79 V HN 0.332 nan 8.190 nan 0.000 0.452 80 E N -0.049 120.076 120.200 -0.125 0.000 2.110 80 E HA -0.202 4.149 4.350 0.001 0.000 0.193 80 E C 2.474 179.063 176.600 -0.018 0.000 0.988 80 E CA 1.071 57.405 56.400 -0.109 0.000 0.804 80 E CB -0.183 29.501 29.700 -0.027 0.000 0.745 80 E HN 0.554 nan 8.360 nan 0.000 0.458 81 R N 0.504 120.998 120.500 -0.011 0.000 2.075 81 R HA -0.037 4.303 4.340 0.001 0.000 0.232 81 R C 2.421 178.722 176.300 0.002 0.000 1.126 81 R CA 1.001 57.104 56.100 0.006 0.000 0.963 81 R CB -0.307 29.995 30.300 0.003 0.000 0.858 81 R HN 0.094 nan 8.270 nan 0.000 0.435 82 A N 1.732 124.542 122.820 -0.016 0.000 1.933 82 A HA 0.006 4.327 4.320 0.001 0.000 0.218 82 A C 1.461 179.040 177.584 -0.008 0.000 1.175 82 A CA 1.354 53.382 52.037 -0.015 0.000 0.628 82 A CB -0.420 18.564 19.000 -0.028 0.000 0.814 82 A HN 0.394 nan 8.150 nan 0.000 0.444 85 N N 0.000 118.719 118.700 0.031 0.000 0.000 85 N HA 0.000 4.741 4.740 0.001 0.000 0.000 85 N CA 0.000 53.063 53.050 0.021 0.000 0.000 85 N CB 0.000 38.496 38.487 0.016 0.000 0.000 85 N HN 0.000 nan 8.380 nan 0.000 0.000