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 1g1j_1_B DATA FIRST_RESID 95 DATA SEQUENCE IEKQMDRVVK EMRRQLEXID KLTTREIEQV ELLKRIYDKL TVQ 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 -0.000 0.000 1.063 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 96 E N 0.853 121.053 120.200 -0.000 0.000 2.204 96 E HA -0.121 4.229 4.350 0.000 0.000 0.194 96 E C 1.590 178.189 176.600 -0.000 0.000 0.989 96 E CA 1.188 57.588 56.400 -0.000 0.000 0.824 96 E CB -0.274 29.426 29.700 -0.000 0.000 0.756 96 E HN 0.222 nan 8.360 nan 0.000 0.477 97 K N 0.093 120.493 120.400 -0.000 0.000 2.097 97 K HA -0.102 4.218 4.320 0.000 0.000 0.205 97 K C 2.595 179.195 176.600 -0.000 0.000 1.050 97 K CA 1.821 58.108 56.287 -0.000 0.000 0.938 97 K CB -0.673 31.827 32.500 -0.000 0.000 0.718 97 K HN 0.515 nan 8.250 nan 0.000 0.442 98 Q N 0.841 120.641 119.800 -0.000 0.000 2.083 98 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 98 Q C 2.009 178.009 176.000 -0.000 0.000 0.969 98 Q CA 1.780 57.583 55.803 -0.000 0.000 0.838 98 Q CB -0.495 28.243 28.738 -0.000 0.000 0.900 98 Q HN 0.387 nan 8.270 nan 0.000 0.436 99 M N 0.471 120.071 119.600 -0.000 0.000 2.229 99 M HA -0.064 4.416 4.480 0.000 0.000 0.264 99 M C 1.645 177.945 176.300 -0.000 0.000 1.063 99 M CA 2.196 57.496 55.300 -0.000 0.000 1.114 99 M CB -0.046 32.553 32.600 -0.000 0.000 1.387 99 M HN 0.561 nan 8.290 nan 0.000 0.420 100 D N -0.414 119.986 120.400 -0.000 0.000 2.117 100 D HA -0.141 4.499 4.640 0.000 0.000 0.197 100 D C 1.955 178.255 176.300 -0.000 0.000 0.987 100 D CA 1.289 55.289 54.000 -0.000 0.000 0.829 100 D CB 0.130 40.930 40.800 -0.000 0.000 0.961 100 D HN 0.331 nan 8.370 nan 0.000 0.460 101 R N -0.179 120.321 120.500 -0.000 0.000 2.115 101 R HA -0.055 4.285 4.340 0.000 0.000 0.230 101 R C 2.289 178.589 176.300 -0.000 0.000 1.111 101 R CA 0.624 56.724 56.100 -0.000 0.000 0.976 101 R CB -0.286 30.014 30.300 -0.000 0.000 0.870 101 R HN 0.199 nan 8.270 nan 0.000 0.445 102 V N 0.661 120.575 119.914 -0.000 0.000 2.307 102 V HA -0.194 3.926 4.120 0.000 0.000 0.245 102 V C 2.413 178.507 176.094 -0.000 0.000 1.045 102 V CA 1.480 63.779 62.300 -0.000 0.000 1.024 102 V CB -0.257 31.566 31.823 -0.000 0.000 0.651 102 V HN 0.081 nan 8.190 nan 0.000 0.449 103 V N 0.134 120.047 119.914 -0.000 0.000 2.295 103 V HA -0.316 3.804 4.120 0.000 0.000 0.246 103 V C 2.403 178.496 176.094 -0.000 0.000 1.049 103 V CA 2.481 64.780 62.300 -0.000 0.000 1.024 103 V CB -0.717 31.106 31.823 -0.000 0.000 0.648 103 V HN 0.577 nan 8.190 nan 0.000 0.447 104 K N 0.217 120.617 120.400 -0.000 0.000 2.026 104 K HA -0.272 4.048 4.320 0.000 0.000 0.208 104 K C 2.200 178.800 176.600 -0.000 0.000 1.048 104 K CA 2.039 58.326 56.287 -0.000 0.000 0.929 104 K CB -0.137 32.363 32.500 -0.000 0.000 0.713 104 K HN 0.416 nan 8.250 nan 0.000 0.439 105 E N 0.662 120.862 120.200 -0.000 0.000 2.106 105 E HA -0.142 4.208 4.350 0.000 0.000 0.192 105 E C 1.920 178.520 176.600 -0.000 0.000 0.984 105 E CA 1.530 57.929 56.400 -0.000 0.000 0.806 105 E CB -0.076 29.624 29.700 -0.000 0.000 0.750 105 E HN 0.337 nan 8.360 nan 0.000 0.458 106 M N -0.359 119.241 119.600 -0.000 0.000 2.117 106 M HA -0.135 4.345 4.480 0.000 0.000 0.262 106 M C 2.336 178.636 176.300 -0.000 0.000 1.065 106 M CA 1.621 56.921 55.300 -0.000 0.000 1.114 106 M CB -0.160 32.439 32.600 -0.000 0.000 1.361 106 M HN 0.034 nan 8.290 nan 0.000 0.408 107 R N -0.749 119.751 120.500 -0.000 0.000 2.115 107 R HA -0.095 4.245 4.340 0.000 0.000 0.230 107 R C 2.288 178.588 176.300 -0.000 0.000 1.111 107 R CA 1.028 57.128 56.100 -0.000 0.000 0.976 107 R CB -0.278 30.022 30.300 -0.000 0.000 0.870 107 R HN 0.343 nan 8.270 nan 0.000 0.445 108 R N 1.022 121.522 120.500 -0.000 0.000 2.066 108 R HA -0.121 4.219 4.340 0.000 0.000 0.232 108 R C 2.014 178.314 176.300 -0.000 0.000 1.131 108 R CA 1.488 57.588 56.100 -0.000 0.000 0.955 108 R CB 0.059 30.359 30.300 -0.000 0.000 0.851 108 R HN 0.267 nan 8.270 nan 0.000 0.432 109 Q N 0.134 119.934 119.800 -0.000 0.000 2.224 109 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 109 Q C 2.167 178.167 176.000 -0.000 0.000 0.970 109 Q CA 1.056 56.859 55.803 -0.000 0.000 0.865 109 Q CB 0.069 28.807 28.738 -0.000 0.000 0.922 109 Q HN 0.405 nan 8.270 nan 0.000 0.445 110 L N 0.538 121.760 121.223 -0.000 0.000 2.156 110 L HA -0.080 4.260 4.340 0.000 0.000 0.208 110 L C 1.551 178.421 176.870 -0.000 0.000 1.095 110 L CA 0.398 55.238 54.840 -0.000 0.000 0.770 110 L CB -0.132 41.927 42.059 -0.000 0.000 0.914 110 L HN 0.293 nan 8.230 nan 0.000 0.439 114 D N 2.498 122.898 120.400 -0.000 0.000 2.117 114 D HA -0.149 4.491 4.640 0.000 0.000 0.198 114 D C 2.215 178.515 176.300 -0.000 0.000 0.982 114 D CA 2.428 56.428 54.000 -0.000 0.000 0.828 114 D CB 0.325 41.125 40.800 -0.000 0.000 0.967 114 D HN 0.250 nan 8.370 nan 0.000 0.464 115 K N 0.215 120.615 120.400 -0.000 0.000 2.057 115 K HA -0.050 4.270 4.320 0.000 0.000 0.207 115 K C 2.096 178.697 176.600 0.000 0.000 1.049 115 K CA 1.381 57.668 56.287 0.000 0.000 0.931 115 K CB -1.292 31.208 32.500 0.000 0.000 0.714 115 K HN 0.239 nan 8.250 nan 0.000 0.440 116 L N 1.328 122.551 121.223 -0.000 0.000 2.012 116 L HA -0.126 4.214 4.340 0.000 0.000 0.210 116 L C 2.586 179.455 176.870 -0.000 0.000 1.073 116 L CA 2.601 57.441 54.840 -0.000 0.000 0.748 116 L CB -0.729 41.329 42.059 -0.000 0.000 0.891 116 L HN 0.477 nan 8.230 nan 0.000 0.431 117 T N -1.331 113.222 114.554 -0.001 0.000 2.720 117 T HA -0.200 4.150 4.350 0.000 0.000 0.268 117 T C 1.729 176.429 174.700 -0.001 0.000 1.037 117 T CA 1.973 64.073 62.100 -0.001 0.000 1.144 117 T CB -0.461 68.407 68.868 -0.001 0.000 0.864 117 T HN 0.441 nan 8.240 nan 0.000 0.444 118 T N 2.083 116.637 114.554 -0.000 0.000 2.746 118 T HA -0.069 4.281 4.350 0.000 0.000 0.267 118 T C 2.193 176.893 174.700 0.001 0.000 1.039 118 T CA 0.784 62.884 62.100 0.000 0.000 1.142 118 T CB -0.111 68.758 68.868 0.001 0.000 0.866 118 T HN 0.257 nan 8.240 nan 0.000 0.444 119 R N 1.218 121.719 120.500 0.001 0.000 2.096 119 R HA -0.015 4.325 4.340 0.000 0.000 0.235 119 R C 2.294 178.595 176.300 0.001 0.000 1.127 119 R CA 0.939 57.039 56.100 0.001 0.000 0.968 119 R CB -0.439 29.862 30.300 0.001 0.000 0.861 119 R HN 0.440 nan 8.270 nan 0.000 0.440 120 E N 0.801 121.001 120.200 0.000 0.000 2.150 120 E HA -0.087 4.263 4.350 0.000 0.000 0.193 120 E C 2.164 178.764 176.600 -0.000 0.000 0.985 120 E CA 0.647 57.046 56.400 -0.000 0.000 0.814 120 E CB -0.230 29.469 29.700 -0.001 0.000 0.752 120 E HN 0.365 nan 8.360 nan 0.000 0.466 121 I N 1.377 121.947 120.570 -0.000 0.000 2.226 121 I HA -0.250 3.920 4.170 0.000 0.000 0.245 121 I C 2.274 178.392 176.117 0.002 0.000 1.100 121 I CA 1.050 62.350 61.300 -0.000 0.000 1.374 121 I CB -0.146 37.854 38.000 0.000 0.000 1.057 121 I HN -0.001 nan 8.210 nan 0.000 0.413 122 E N 0.607 120.809 120.200 0.002 0.000 2.085 122 E HA -0.261 4.089 4.350 0.000 0.000 0.194 122 E C 2.133 178.736 176.600 0.005 0.000 0.994 122 E CA 1.268 57.670 56.400 0.004 0.000 0.801 122 E CB -0.355 29.347 29.700 0.004 0.000 0.743 122 E HN 0.594 nan 8.360 nan 0.000 0.453 123 Q N 0.226 120.029 119.800 0.004 0.000 2.096 123 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 123 Q C 2.378 178.382 176.000 0.005 0.000 0.982 123 Q CA 1.348 57.154 55.803 0.005 0.000 0.850 123 Q CB -0.052 28.688 28.738 0.003 0.000 0.901 123 Q HN 0.119 nan 8.270 nan 0.000 0.422 124 V N 1.282 121.197 119.914 0.002 0.000 2.295 124 V HA -0.230 3.890 4.120 0.000 0.000 0.246 124 V C 2.105 178.203 176.094 0.005 0.000 1.049 124 V CA 1.698 63.998 62.300 -0.000 0.000 1.024 124 V CB -0.451 31.370 31.823 -0.004 0.000 0.648 124 V HN 0.312 nan 8.190 nan 0.000 0.447 125 E N -0.204 120.000 120.200 0.007 0.000 2.110 125 E HA -0.181 4.169 4.350 0.000 0.000 0.193 125 E C 2.068 178.679 176.600 0.018 0.000 0.988 125 E CA 0.911 57.318 56.400 0.011 0.000 0.804 125 E CB -0.418 29.288 29.700 0.009 0.000 0.745 125 E HN 0.417 nan 8.360 nan 0.000 0.458 126 L N 0.626 121.859 121.223 0.016 0.000 2.093 126 L HA -0.064 4.276 4.340 0.000 0.000 0.208 126 L C 2.200 179.088 176.870 0.030 0.000 1.085 126 L CA 1.217 56.069 54.840 0.020 0.000 0.755 126 L CB -0.636 41.432 42.059 0.016 0.000 0.904 126 L HN 0.061 nan 8.230 nan 0.000 0.435 127 L N -0.763 120.476 121.223 0.028 0.000 2.046 127 L HA -0.245 4.095 4.340 0.000 0.000 0.208 127 L C 2.538 179.448 176.870 0.066 0.000 1.077 127 L CA 1.433 56.297 54.840 0.039 0.000 0.747 127 L CB -0.494 41.577 42.059 0.019 0.000 0.896 127 L HN 0.216 nan 8.230 nan 0.000 0.432 128 K N -0.381 120.050 120.400 0.051 0.000 2.097 128 K HA -0.155 4.165 4.320 0.000 0.000 0.206 128 K C 2.242 178.904 176.600 0.103 0.000 1.049 128 K CA 1.168 57.501 56.287 0.076 0.000 0.933 128 K CB -0.125 32.400 32.500 0.042 0.000 0.717 128 K HN 0.267 nan 8.250 nan 0.000 0.442 129 R N 0.581 121.121 120.500 0.066 0.000 2.092 129 R HA -0.039 4.302 4.340 0.000 0.000 0.231 129 R C 2.315 178.647 176.300 0.053 0.000 1.119 129 R CA 1.135 57.266 56.100 0.051 0.000 0.970 129 R CB -0.301 30.018 30.300 0.031 0.000 0.864 129 R HN 0.191 nan 8.270 nan 0.000 0.440 130 I N -0.434 120.175 120.570 0.064 0.000 2.252 130 I HA -0.295 3.876 4.170 0.000 0.000 0.245 130 I C 2.208 178.368 176.117 0.072 0.000 1.102 130 I CA 1.137 62.471 61.300 0.056 0.000 1.385 130 I CB -0.240 37.795 38.000 0.060 0.000 1.064 130 I HN 0.135 nan 8.210 nan 0.000 0.414 131 Y N 1.868 122.168 120.300 -0.000 0.000 2.242 131 Y HA -0.270 4.280 4.550 -0.000 0.000 0.291 131 Y C 2.085 177.985 175.900 -0.000 0.000 1.137 131 Y CA 1.601 59.701 58.100 -0.000 0.000 1.181 131 Y CB -0.241 38.219 38.460 -0.000 0.000 0.989 131 Y HN 0.198 nan 8.280 nan 0.000 0.527 132 D N -0.197 120.215 120.400 0.022 0.000 2.219 132 D HA -0.130 4.510 4.640 0.000 0.000 0.205 132 D C 1.792 178.036 176.300 -0.094 0.000 0.970 132 D CA 0.881 54.854 54.000 -0.045 0.000 0.851 132 D CB -0.048 40.770 40.800 0.030 0.000 0.943 132 D HN 0.262 nan 8.370 nan 0.000 0.488 133 K N 0.192 120.548 120.400 -0.073 0.000 2.439 133 K HA 0.064 4.384 4.320 0.000 0.000 0.197 133 K C 1.622 178.159 176.600 -0.105 0.000 1.041 133 K CA 0.205 56.452 56.287 -0.066 0.000 0.970 133 K CB 0.226 32.704 32.500 -0.036 0.000 0.773 133 K HN 0.284 nan 8.250 nan 0.000 0.479 134 L N 0.772 121.883 121.223 -0.186 0.000 2.693 134 L HA 0.070 4.410 4.340 0.000 0.000 0.235 134 L C 0.480 177.180 176.870 -0.283 0.000 1.127 134 L CA -0.079 54.630 54.840 -0.219 0.000 0.914 134 L CB 0.354 42.268 42.059 -0.241 0.000 1.193 134 L HN -0.023 nan 8.230 nan 0.000 0.502 135 T N -2.464 111.914 114.554 -0.293 0.000 2.797 135 T HA 0.674 5.025 4.350 0.000 0.000 0.279 135 T C 0.004 174.632 174.700 -0.119 0.000 0.991 135 T CA -0.644 61.313 62.100 -0.239 0.000 0.979 135 T CB 1.901 70.601 68.868 -0.280 0.000 0.943 135 T HN -0.065 nan 8.240 nan 0.000 0.444 136 V N 3.771 123.636 119.914 -0.082 0.000 2.763 136 V HA 0.535 4.655 4.120 0.000 0.000 0.306 136 V C 0.315 176.388 176.094 -0.035 0.000 1.059 136 V CA 0.236 62.507 62.300 -0.049 0.000 1.138 136 V CB -0.176 31.625 31.823 -0.035 0.000 0.940 136 V HN 1.151 nan 8.190 nan 0.000 0.489 137 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 137 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 137 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 137 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481