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 1g1i_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 2.979 123.179 120.200 -0.000 0.000 2.204 96 E HA -0.047 4.303 4.350 0.000 0.000 0.194 96 E C 2.005 178.605 176.600 -0.000 0.000 0.989 96 E CA 1.977 58.377 56.400 -0.000 0.000 0.824 96 E CB -0.479 29.221 29.700 -0.000 0.000 0.756 96 E HN 0.581 nan 8.360 nan 0.000 0.477 97 K N 0.948 121.348 120.400 -0.000 0.000 2.031 97 K HA -0.085 4.235 4.320 0.000 0.000 0.205 97 K C 2.148 178.748 176.600 -0.000 0.000 1.049 97 K CA 1.623 57.910 56.287 -0.000 0.000 0.939 97 K CB -1.018 31.482 32.500 -0.000 0.000 0.717 97 K HN 0.246 nan 8.250 nan 0.000 0.438 98 Q N -0.761 119.039 119.800 -0.000 0.000 2.167 98 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 98 Q C 2.200 178.200 176.000 -0.000 0.000 0.970 98 Q CA 1.671 57.474 55.803 -0.000 0.000 0.855 98 Q CB -0.212 28.525 28.738 -0.000 0.000 0.911 98 Q HN 0.595 nan 8.270 nan 0.000 0.438 99 M N 1.062 120.662 119.600 -0.000 0.000 2.159 99 M HA -0.157 4.323 4.480 0.000 0.000 0.263 99 M C 1.686 177.986 176.300 -0.000 0.000 1.063 99 M CA 2.412 57.712 55.300 -0.000 0.000 1.110 99 M CB -0.830 31.770 32.600 -0.000 0.000 1.374 99 M HN 0.348 nan 8.290 nan 0.000 0.411 100 D N -0.755 119.644 120.400 -0.000 0.000 2.144 100 D HA -0.152 4.488 4.640 0.000 0.000 0.200 100 D C 2.097 178.397 176.300 -0.000 0.000 0.978 100 D CA 1.661 55.660 54.000 -0.000 0.000 0.833 100 D CB -0.589 40.211 40.800 -0.000 0.000 0.961 100 D HN 0.595 nan 8.370 nan 0.000 0.470 101 R N -0.245 120.255 120.500 -0.000 0.000 2.073 101 R HA -0.042 4.299 4.340 0.000 0.000 0.234 101 R C 2.670 178.970 176.300 -0.000 0.000 1.134 101 R CA 1.276 57.376 56.100 -0.000 0.000 0.952 101 R CB -0.437 29.862 30.300 -0.000 0.000 0.850 101 R HN 0.377 nan 8.270 nan 0.000 0.433 102 V N 0.490 120.404 119.914 -0.000 0.000 2.255 102 V HA -0.260 3.860 4.120 0.000 0.000 0.247 102 V C 2.342 178.436 176.094 -0.000 0.000 1.051 102 V CA 1.887 64.187 62.300 -0.000 0.000 1.018 102 V CB -0.464 31.359 31.823 -0.000 0.000 0.641 102 V HN 0.149 nan 8.190 nan 0.000 0.445 103 V N 0.244 120.158 119.914 -0.000 0.000 2.332 103 V HA -0.297 3.823 4.120 0.000 0.000 0.248 103 V C 2.932 179.025 176.094 -0.000 0.000 1.055 103 V CA 2.707 65.007 62.300 -0.000 0.000 1.038 103 V CB -1.261 30.562 31.823 -0.000 0.000 0.651 103 V HN 0.710 nan 8.190 nan 0.000 0.450 104 K N -0.383 120.017 120.400 -0.000 0.000 2.097 104 K HA -0.200 4.120 4.320 0.000 0.000 0.205 104 K C 1.968 178.568 176.600 -0.000 0.000 1.050 104 K CA 1.560 57.846 56.287 -0.000 0.000 0.938 104 K CB -0.560 31.940 32.500 -0.000 0.000 0.718 104 K HN 0.551 nan 8.250 nan 0.000 0.442 105 E N 0.291 120.490 120.200 -0.000 0.000 2.110 105 E HA -0.081 4.269 4.350 0.000 0.000 0.193 105 E C 2.137 178.737 176.600 -0.000 0.000 0.988 105 E CA 1.375 57.775 56.400 -0.000 0.000 0.804 105 E CB -0.284 29.416 29.700 -0.000 0.000 0.745 105 E HN 0.689 nan 8.360 nan 0.000 0.458 106 M N -0.020 119.580 119.600 -0.000 0.000 2.159 106 M HA -0.116 4.364 4.480 0.000 0.000 0.263 106 M C 2.438 178.737 176.300 -0.000 0.000 1.063 106 M CA 1.242 56.542 55.300 -0.000 0.000 1.110 106 M CB -0.302 32.298 32.600 -0.000 0.000 1.374 106 M HN -0.041 nan 8.290 nan 0.000 0.411 107 R N 0.885 121.385 120.500 -0.000 0.000 2.092 107 R HA -0.128 4.212 4.340 0.000 0.000 0.231 107 R C 2.562 178.861 176.300 -0.000 0.000 1.119 107 R CA 1.877 57.977 56.100 -0.000 0.000 0.970 107 R CB -0.165 30.135 30.300 -0.000 0.000 0.864 107 R HN 0.322 nan 8.270 nan 0.000 0.440 108 R N 0.863 121.363 120.500 -0.000 0.000 2.090 108 R HA -0.099 4.241 4.340 0.000 0.000 0.228 108 R C 1.965 178.265 176.300 -0.000 0.000 1.110 108 R CA 1.616 57.716 56.100 -0.000 0.000 0.973 108 R CB -1.303 28.997 30.300 -0.000 0.000 0.869 108 R HN 0.604 nan 8.270 nan 0.000 0.440 109 Q N -0.316 119.484 119.800 -0.000 0.000 2.084 109 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 109 Q C 2.180 178.180 176.000 -0.000 0.000 0.978 109 Q CA 1.733 57.535 55.803 -0.000 0.000 0.844 109 Q CB -0.200 28.538 28.738 -0.001 0.000 0.898 109 Q HN 0.461 nan 8.270 nan 0.000 0.426 110 L N 1.712 122.935 121.223 -0.000 0.000 1.989 110 L HA -0.115 4.225 4.340 0.000 0.000 0.211 110 L C 1.284 178.154 176.870 -0.000 0.000 1.071 110 L CA 2.396 57.236 54.840 -0.000 0.000 0.749 110 L CB -1.384 40.675 42.059 -0.000 0.000 0.890 110 L HN 0.365 nan 8.230 nan 0.000 0.431 114 D N 2.576 122.976 120.400 -0.001 0.000 2.117 114 D HA -0.151 4.489 4.640 0.000 0.000 0.197 114 D C 2.209 178.508 176.300 -0.000 0.000 0.987 114 D CA 2.178 56.178 54.000 -0.000 0.000 0.829 114 D CB 0.015 40.814 40.800 -0.000 0.000 0.961 114 D HN 0.437 nan 8.370 nan 0.000 0.460 115 K N 0.877 121.277 120.400 -0.000 0.000 2.002 115 K HA -0.120 4.200 4.320 0.000 0.000 0.209 115 K C 2.148 178.748 176.600 0.000 0.000 1.048 115 K CA 0.991 57.278 56.287 0.000 0.000 0.930 115 K CB -1.176 31.324 32.500 0.000 0.000 0.714 115 K HN 0.011 nan 8.250 nan 0.000 0.438 116 L N 1.627 122.850 121.223 -0.000 0.000 2.042 116 L HA -0.125 4.215 4.340 0.000 0.000 0.210 116 L C 2.732 179.601 176.870 -0.001 0.000 1.076 116 L CA 2.382 57.221 54.840 -0.001 0.000 0.749 116 L CB -0.941 41.118 42.059 -0.001 0.000 0.893 116 L HN 0.516 nan 8.230 nan 0.000 0.432 117 T N -1.372 113.181 114.554 -0.001 0.000 2.708 117 T HA -0.186 4.164 4.350 0.000 0.000 0.266 117 T C 1.807 176.507 174.700 -0.001 0.000 1.037 117 T CA 2.014 64.113 62.100 -0.001 0.000 1.146 117 T CB -0.413 68.454 68.868 -0.001 0.000 0.865 117 T HN 0.615 nan 8.240 nan 0.000 0.435 118 T N 0.804 115.358 114.554 -0.000 0.000 2.857 118 T HA -0.009 4.341 4.350 0.000 0.000 0.266 118 T C 2.023 176.723 174.700 0.001 0.000 1.048 118 T CA 0.653 62.754 62.100 0.000 0.000 1.139 118 T CB -0.254 68.614 68.868 0.001 0.000 0.874 118 T HN 0.292 nan 8.240 nan 0.000 0.455 119 R N 0.786 121.286 120.500 0.001 0.000 2.092 119 R HA 0.014 4.354 4.340 0.000 0.000 0.231 119 R C 2.754 179.055 176.300 0.001 0.000 1.119 119 R CA 1.208 57.309 56.100 0.001 0.000 0.970 119 R CB -0.246 30.054 30.300 0.001 0.000 0.864 119 R HN 0.426 nan 8.270 nan 0.000 0.440 120 E N 1.495 121.695 120.200 -0.000 0.000 2.077 120 E HA -0.186 4.164 4.350 0.000 0.000 0.193 120 E C 1.876 178.475 176.600 -0.001 0.000 0.989 120 E CA 1.301 57.700 56.400 -0.001 0.000 0.800 120 E CB -0.053 29.646 29.700 -0.002 0.000 0.746 120 E HN 0.321 nan 8.360 nan 0.000 0.452 121 I N 1.224 121.794 120.570 -0.000 0.000 2.163 121 I HA -0.261 3.909 4.170 0.000 0.000 0.243 121 I C 2.445 178.563 176.117 0.002 0.000 1.085 121 I CA 1.205 62.505 61.300 0.000 0.000 1.347 121 I CB -0.266 37.734 38.000 0.000 0.000 1.044 121 I HN 0.049 nan 8.210 nan 0.000 0.408 122 E N 0.676 120.878 120.200 0.003 0.000 2.110 122 E HA -0.239 4.111 4.350 0.000 0.000 0.193 122 E C 2.150 178.753 176.600 0.005 0.000 0.988 122 E CA 1.259 57.662 56.400 0.004 0.000 0.804 122 E CB -0.309 29.394 29.700 0.004 0.000 0.745 122 E HN 0.619 nan 8.360 nan 0.000 0.458 123 Q N 0.242 120.045 119.800 0.004 0.000 2.016 123 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 123 Q C 2.396 178.400 176.000 0.006 0.000 0.978 123 Q CA 1.299 57.105 55.803 0.005 0.000 0.833 123 Q CB -0.325 28.415 28.738 0.003 0.000 0.895 123 Q HN 0.114 nan 8.270 nan 0.000 0.427 124 V N 1.328 121.243 119.914 0.002 0.000 2.407 124 V HA -0.229 3.891 4.120 0.000 0.000 0.248 124 V C 1.976 178.074 176.094 0.006 0.000 1.055 124 V CA 1.745 64.045 62.300 0.000 0.000 1.049 124 V CB -0.239 31.580 31.823 -0.006 0.000 0.662 124 V HN 0.326 nan 8.190 nan 0.000 0.455 125 E N -0.086 120.119 120.200 0.008 0.000 2.110 125 E HA -0.184 4.166 4.350 0.000 0.000 0.193 125 E C 2.114 178.725 176.600 0.019 0.000 0.988 125 E CA 1.405 57.812 56.400 0.012 0.000 0.804 125 E CB -0.349 29.357 29.700 0.010 0.000 0.745 125 E HN 0.568 nan 8.360 nan 0.000 0.458 126 L N 0.157 121.391 121.223 0.017 0.000 2.109 126 L HA -0.103 4.237 4.340 0.000 0.000 0.207 126 L C 2.467 179.356 176.870 0.032 0.000 1.086 126 L CA 0.481 55.334 54.840 0.022 0.000 0.760 126 L CB -0.196 41.873 42.059 0.017 0.000 0.910 126 L HN 0.103 nan 8.230 nan 0.000 0.437 127 L N -0.543 120.699 121.223 0.030 0.000 2.056 127 L HA -0.234 4.106 4.340 0.000 0.000 0.207 127 L C 2.546 179.460 176.870 0.073 0.000 1.078 127 L CA 1.396 56.261 54.840 0.043 0.000 0.749 127 L CB -0.391 41.680 42.059 0.021 0.000 0.901 127 L HN 0.192 nan 8.230 nan 0.000 0.433 128 K N -0.368 120.066 120.400 0.056 0.000 2.097 128 K HA -0.150 4.170 4.320 0.000 0.000 0.206 128 K C 2.258 178.926 176.600 0.113 0.000 1.049 128 K CA 1.143 57.480 56.287 0.084 0.000 0.933 128 K CB -0.096 32.431 32.500 0.046 0.000 0.717 128 K HN 0.231 nan 8.250 nan 0.000 0.442 129 R N 0.584 121.126 120.500 0.071 0.000 2.075 129 R HA -0.032 4.308 4.340 0.000 0.000 0.232 129 R C 2.318 178.651 176.300 0.054 0.000 1.126 129 R CA 1.161 57.294 56.100 0.054 0.000 0.963 129 R CB -0.294 30.026 30.300 0.033 0.000 0.858 129 R HN 0.183 nan 8.270 nan 0.000 0.435 130 I N -0.356 120.253 120.570 0.064 0.000 2.226 130 I HA -0.320 3.850 4.170 0.000 0.000 0.245 130 I C 2.250 178.407 176.117 0.067 0.000 1.100 130 I CA 1.242 62.575 61.300 0.055 0.000 1.374 130 I CB -0.315 37.721 38.000 0.060 0.000 1.057 130 I HN 0.151 nan 8.210 nan 0.000 0.413 131 Y N 2.012 122.312 120.300 -0.000 0.000 2.181 131 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 131 Y C 2.149 178.049 175.900 -0.000 0.000 1.146 131 Y CA 1.816 59.916 58.100 -0.000 0.000 1.164 131 Y CB -0.352 38.108 38.460 -0.000 0.000 0.982 131 Y HN 0.207 nan 8.280 nan 0.000 0.515 132 D N -0.116 120.288 120.400 0.007 0.000 2.144 132 D HA -0.152 4.488 4.640 0.000 0.000 0.199 132 D C 1.948 178.186 176.300 -0.103 0.000 0.984 132 D CA 1.120 55.085 54.000 -0.059 0.000 0.834 132 D CB -0.133 40.682 40.800 0.024 0.000 0.955 132 D HN 0.205 nan 8.370 nan 0.000 0.465 133 K N 0.120 120.478 120.400 -0.069 0.000 2.362 133 K HA 0.023 4.343 4.320 0.000 0.000 0.200 133 K C 1.658 178.201 176.600 -0.095 0.000 1.046 133 K CA 0.286 56.535 56.287 -0.062 0.000 0.952 133 K CB 0.049 32.530 32.500 -0.032 0.000 0.753 133 K HN 0.292 nan 8.250 nan 0.000 0.466 134 L N 0.111 121.236 121.223 -0.163 0.000 2.693 134 L HA 0.092 4.432 4.340 0.000 0.000 0.235 134 L C 0.234 176.955 176.870 -0.248 0.000 1.127 134 L CA 0.050 54.782 54.840 -0.180 0.000 0.914 134 L CB 0.548 42.504 42.059 -0.172 0.000 1.193 134 L HN -0.127 nan 8.230 nan 0.000 0.502 135 T N -0.683 113.693 114.554 -0.296 0.000 2.924 135 T HA 0.276 4.626 4.350 0.000 0.000 0.291 135 T C -0.447 174.167 174.700 -0.143 0.000 1.045 135 T CA -0.432 61.504 62.100 -0.274 0.000 1.015 135 T CB 3.037 71.633 68.868 -0.453 0.000 1.103 135 T HN -0.226 nan 8.240 nan 0.000 0.496 136 V N 2.196 122.053 119.914 -0.095 0.000 2.557 136 V HA 0.237 4.357 4.120 0.000 0.000 0.301 136 V C -0.378 175.692 176.094 -0.039 0.000 1.026 136 V CA 0.985 63.253 62.300 -0.053 0.000 1.137 136 V CB 0.730 32.533 31.823 -0.033 0.000 0.917 136 V HN 0.857 nan 8.190 nan 0.000 0.484 137 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 137 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 137 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 137 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481