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_A 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 3.355 123.555 120.200 -0.000 0.000 2.160 96 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 96 E C 2.014 178.614 176.600 -0.000 0.000 0.991 96 E CA 2.371 58.770 56.400 -0.000 0.000 0.810 96 E CB -0.679 29.021 29.700 -0.000 0.000 0.742 96 E HN 0.604 nan 8.360 nan 0.000 0.466 97 K N 0.701 121.101 120.400 -0.000 0.000 2.057 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 97 K C 2.138 178.738 176.600 -0.000 0.000 1.050 97 K CA 1.731 58.018 56.287 -0.000 0.000 0.935 97 K CB -0.915 31.585 32.500 -0.000 0.000 0.715 97 K HN 0.261 nan 8.250 nan 0.000 0.439 98 Q N -0.438 119.362 119.800 -0.000 0.000 2.079 98 Q HA 0.087 4.426 4.340 -0.000 0.000 0.200 98 Q C 2.278 178.278 176.000 -0.000 0.000 0.974 98 Q CA 1.411 57.214 55.803 -0.000 0.000 0.840 98 Q CB -0.063 28.675 28.738 -0.000 0.000 0.898 98 Q HN 0.423 nan 8.270 nan 0.000 0.430 99 M N 0.285 119.885 119.600 -0.000 0.000 2.149 99 M HA -0.178 4.301 4.480 -0.000 0.000 0.261 99 M C 1.358 177.658 176.300 -0.000 0.000 1.064 99 M CA 1.487 56.787 55.300 -0.000 0.000 1.102 99 M CB -0.793 31.807 32.600 -0.000 0.000 1.369 99 M HN 0.233 nan 8.290 nan 0.000 0.408 100 D N -0.344 120.056 120.400 -0.000 0.000 2.144 100 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 100 D C 2.049 178.349 176.300 -0.000 0.000 0.978 100 D CA 1.112 55.112 54.000 -0.000 0.000 0.833 100 D CB 0.199 40.999 40.800 -0.000 0.000 0.961 100 D HN 0.247 nan 8.370 nan 0.000 0.470 101 R N -0.414 120.085 120.500 -0.000 0.000 2.096 101 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 101 R C 2.330 178.630 176.300 -0.000 0.000 1.127 101 R CA 0.927 57.027 56.100 -0.000 0.000 0.968 101 R CB -0.288 30.012 30.300 -0.000 0.000 0.861 101 R HN 0.140 nan 8.270 nan 0.000 0.440 102 V N 0.321 120.235 119.914 -0.000 0.000 2.343 102 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 102 V C 2.260 178.354 176.094 -0.000 0.000 1.051 102 V CA 1.565 63.864 62.300 -0.000 0.000 1.036 102 V CB -0.275 31.548 31.823 -0.000 0.000 0.654 102 V HN 0.136 nan 8.190 nan 0.000 0.451 103 V N -0.245 119.669 119.914 -0.000 0.000 2.407 103 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 103 V C 2.395 178.489 176.094 -0.000 0.000 1.055 103 V CA 1.939 64.239 62.300 -0.000 0.000 1.049 103 V CB -0.678 31.145 31.823 -0.000 0.000 0.662 103 V HN 0.549 nan 8.190 nan 0.000 0.455 104 K N -0.551 119.849 120.400 -0.000 0.000 2.155 104 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 104 K C 2.154 178.754 176.600 -0.000 0.000 1.052 104 K CA 0.895 57.182 56.287 -0.000 0.000 0.948 104 K CB -0.103 32.397 32.500 -0.000 0.000 0.728 104 K HN 0.385 nan 8.250 nan 0.000 0.448 105 E N 0.513 120.713 120.200 -0.000 0.000 2.106 105 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 105 E C 1.944 178.544 176.600 -0.000 0.000 0.984 105 E CA 0.933 57.333 56.400 -0.000 0.000 0.806 105 E CB -0.004 29.695 29.700 -0.000 0.000 0.750 105 E HN 0.253 nan 8.360 nan 0.000 0.458 106 M N 0.028 119.628 119.600 -0.000 0.000 2.175 106 M HA -0.104 4.375 4.480 -0.000 0.000 0.264 106 M C 2.270 178.570 176.300 -0.000 0.000 1.063 106 M CA 1.144 56.444 55.300 -0.000 0.000 1.119 106 M CB -0.797 31.803 32.600 -0.000 0.000 1.377 106 M HN 0.032 nan 8.290 nan 0.000 0.415 107 R N 0.434 120.934 120.500 -0.000 0.000 2.092 107 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 107 R C 2.521 178.820 176.300 -0.000 0.000 1.119 107 R CA 1.823 57.923 56.100 -0.000 0.000 0.970 107 R CB -0.075 30.225 30.300 -0.000 0.000 0.864 107 R HN 0.320 nan 8.270 nan 0.000 0.440 108 R N 1.012 121.511 120.500 -0.000 0.000 2.075 108 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 108 R C 1.996 178.295 176.300 -0.000 0.000 1.126 108 R CA 1.717 57.817 56.100 -0.000 0.000 0.963 108 R CB -1.460 28.840 30.300 -0.000 0.000 0.858 108 R HN 0.618 nan 8.270 nan 0.000 0.435 109 Q N -0.267 119.533 119.800 -0.000 0.000 2.084 109 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 109 Q C 2.185 178.184 176.000 -0.001 0.000 0.978 109 Q CA 1.843 57.645 55.803 -0.000 0.000 0.844 109 Q CB -0.222 28.515 28.738 -0.001 0.000 0.898 109 Q HN 0.483 nan 8.270 nan 0.000 0.426 110 L N 1.545 122.768 121.223 -0.000 0.000 2.042 110 L HA -0.075 4.264 4.340 -0.000 0.000 0.210 110 L C 1.230 178.100 176.870 -0.000 0.000 1.076 110 L CA 2.233 57.072 54.840 -0.000 0.000 0.749 110 L CB -1.238 40.821 42.059 -0.000 0.000 0.893 110 L HN 0.349 nan 8.230 nan 0.000 0.432 114 D N 2.606 123.006 120.400 -0.001 0.000 2.104 114 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 114 D C 1.864 178.163 176.300 -0.000 0.000 0.994 114 D CA 1.519 55.519 54.000 -0.000 0.000 0.830 114 D CB 0.029 40.829 40.800 -0.000 0.000 0.959 114 D HN 0.345 nan 8.370 nan 0.000 0.452 115 K N 0.154 120.554 120.400 -0.000 0.000 2.026 115 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 115 K C 2.366 178.966 176.600 -0.000 0.000 1.048 115 K CA 0.564 56.851 56.287 0.000 0.000 0.929 115 K CB -0.183 32.318 32.500 0.000 0.000 0.713 115 K HN 0.143 nan 8.250 nan 0.000 0.439 116 L N 0.727 121.949 121.223 -0.000 0.000 2.046 116 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 116 L C 2.406 179.276 176.870 -0.001 0.000 1.077 116 L CA 1.312 56.152 54.840 -0.001 0.000 0.747 116 L CB -0.743 41.316 42.059 -0.001 0.000 0.896 116 L HN 0.251 nan 8.230 nan 0.000 0.432 117 T N -1.283 113.270 114.554 -0.001 0.000 2.746 117 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 117 T C 1.920 176.619 174.700 -0.001 0.000 1.039 117 T CA 1.925 64.025 62.100 -0.001 0.000 1.142 117 T CB -0.392 68.476 68.868 -0.001 0.000 0.866 117 T HN 0.562 nan 8.240 nan 0.000 0.444 118 T N 0.818 115.372 114.554 -0.000 0.000 2.904 118 T HA 0.023 4.372 4.350 -0.000 0.000 0.267 118 T C 2.016 176.716 174.700 0.001 0.000 1.059 118 T CA 0.516 62.616 62.100 0.000 0.000 1.137 118 T CB -0.200 68.668 68.868 0.001 0.000 0.879 118 T HN 0.304 nan 8.240 nan 0.000 0.467 119 R N 0.770 121.270 120.500 0.001 0.000 2.090 119 R HA 0.057 4.397 4.340 -0.000 0.000 0.228 119 R C 2.724 179.024 176.300 0.001 0.000 1.110 119 R CA 1.083 57.183 56.100 0.001 0.000 0.973 119 R CB -0.253 30.047 30.300 0.001 0.000 0.869 119 R HN 0.380 nan 8.270 nan 0.000 0.440 120 E N 1.628 121.828 120.200 -0.000 0.000 2.085 120 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 120 E C 1.853 178.453 176.600 -0.001 0.000 0.994 120 E CA 1.352 57.751 56.400 -0.001 0.000 0.801 120 E CB -0.043 29.655 29.700 -0.002 0.000 0.743 120 E HN 0.325 nan 8.360 nan 0.000 0.453 121 I N 1.103 121.673 120.570 -0.000 0.000 2.226 121 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 121 I C 2.432 178.550 176.117 0.002 0.000 1.100 121 I CA 1.069 62.369 61.300 0.000 0.000 1.374 121 I CB -0.262 37.738 38.000 0.001 0.000 1.057 121 I HN 0.013 nan 8.210 nan 0.000 0.413 122 E N 0.743 120.944 120.200 0.003 0.000 2.110 122 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 122 E C 2.161 178.764 176.600 0.005 0.000 0.988 122 E CA 1.281 57.684 56.400 0.004 0.000 0.804 122 E CB -0.281 29.421 29.700 0.004 0.000 0.745 122 E HN 0.613 nan 8.360 nan 0.000 0.458 123 Q N 0.153 119.956 119.800 0.004 0.000 2.046 123 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 123 Q C 2.380 178.383 176.000 0.006 0.000 0.975 123 Q CA 1.204 57.010 55.803 0.005 0.000 0.836 123 Q CB -0.249 28.491 28.738 0.003 0.000 0.896 123 Q HN 0.114 nan 8.270 nan 0.000 0.428 124 V N 1.254 121.169 119.914 0.002 0.000 2.343 124 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 124 V C 1.935 178.033 176.094 0.006 0.000 1.051 124 V CA 1.760 64.061 62.300 0.000 0.000 1.036 124 V CB -0.201 31.619 31.823 -0.005 0.000 0.654 124 V HN 0.322 nan 8.190 nan 0.000 0.451 125 E N -0.065 120.140 120.200 0.008 0.000 2.110 125 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 125 E C 2.135 178.746 176.600 0.019 0.000 0.988 125 E CA 1.335 57.743 56.400 0.013 0.000 0.804 125 E CB -0.349 29.357 29.700 0.010 0.000 0.745 125 E HN 0.575 nan 8.360 nan 0.000 0.458 126 L N 0.177 121.410 121.223 0.017 0.000 2.056 126 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 126 L C 2.507 179.396 176.870 0.031 0.000 1.078 126 L CA 0.658 55.510 54.840 0.021 0.000 0.749 126 L CB -0.296 41.773 42.059 0.016 0.000 0.901 126 L HN 0.111 nan 8.230 nan 0.000 0.433 127 L N -0.491 120.749 121.223 0.029 0.000 2.046 127 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 127 L C 2.598 179.510 176.870 0.070 0.000 1.077 127 L CA 1.429 56.294 54.840 0.041 0.000 0.747 127 L CB -0.431 41.639 42.059 0.018 0.000 0.896 127 L HN 0.200 nan 8.230 nan 0.000 0.432 128 K N -0.390 120.043 120.400 0.055 0.000 2.097 128 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 128 K C 2.266 178.932 176.600 0.110 0.000 1.049 128 K CA 1.099 57.437 56.287 0.084 0.000 0.933 128 K CB -0.108 32.421 32.500 0.048 0.000 0.717 128 K HN 0.244 nan 8.250 nan 0.000 0.442 129 R N 0.604 121.145 120.500 0.068 0.000 2.092 129 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 129 R C 2.313 178.644 176.300 0.052 0.000 1.119 129 R CA 1.125 57.256 56.100 0.051 0.000 0.970 129 R CB -0.275 30.044 30.300 0.032 0.000 0.864 129 R HN 0.195 nan 8.270 nan 0.000 0.440 130 I N -0.500 120.109 120.570 0.064 0.000 2.202 130 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 130 I C 2.230 178.391 176.117 0.073 0.000 1.091 130 I CA 1.143 62.477 61.300 0.057 0.000 1.368 130 I CB -0.296 37.740 38.000 0.060 0.000 1.058 130 I HN 0.129 nan 8.210 nan 0.000 0.410 131 Y N 2.010 122.310 120.300 -0.000 0.000 2.165 131 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 131 Y C 2.166 178.066 175.900 -0.000 0.000 1.155 131 Y CA 1.746 59.846 58.100 -0.000 0.000 1.164 131 Y CB -0.343 38.117 38.460 -0.000 0.000 0.978 131 Y HN 0.222 nan 8.280 nan 0.000 0.513 132 D N -0.115 120.290 120.400 0.008 0.000 2.144 132 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 132 D C 1.899 178.137 176.300 -0.103 0.000 0.984 132 D CA 1.091 55.053 54.000 -0.063 0.000 0.834 132 D CB -0.120 40.691 40.800 0.018 0.000 0.955 132 D HN 0.265 nan 8.370 nan 0.000 0.465 133 K N 0.236 120.596 120.400 -0.067 0.000 2.362 133 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 133 K C 1.781 178.326 176.600 -0.092 0.000 1.046 133 K CA 0.270 56.522 56.287 -0.060 0.000 0.952 133 K CB 0.093 32.575 32.500 -0.030 0.000 0.753 133 K HN 0.292 nan 8.250 nan 0.000 0.466 134 L N -0.053 121.077 121.223 -0.156 0.000 2.664 134 L HA 0.089 4.429 4.340 -0.000 0.000 0.233 134 L C 0.276 177.002 176.870 -0.241 0.000 1.113 134 L CA 0.092 54.828 54.840 -0.174 0.000 0.896 134 L CB 0.556 42.515 42.059 -0.166 0.000 1.163 134 L HN -0.149 nan 8.230 nan 0.000 0.497 135 T N -0.115 114.258 114.554 -0.302 0.000 2.856 135 T HA 0.275 4.625 4.350 -0.000 0.000 0.283 135 T C -0.359 174.249 174.700 -0.152 0.000 1.008 135 T CA -0.367 61.559 62.100 -0.291 0.000 0.997 135 T CB 2.964 71.527 68.868 -0.508 0.000 0.992 135 T HN -0.199 nan 8.240 nan 0.000 0.454 136 V N 3.042 122.894 119.914 -0.103 0.000 2.644 136 V HA 0.098 4.218 4.120 -0.000 0.000 0.305 136 V C -0.183 175.884 176.094 -0.045 0.000 1.053 136 V CA 0.855 63.119 62.300 -0.059 0.000 1.186 136 V CB 0.805 32.605 31.823 -0.038 0.000 0.895 136 V HN 0.836 nan 8.190 nan 0.000 0.490 137 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 137 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 137 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481