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 2o1k_1_A DATA FIRST_RESID 95 DATA SEQUENCE IEKQMDRVVK EMRRQLEMID 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 2.811 123.010 120.200 -0.000 0.000 2.110 96 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 96 E C 2.338 178.938 176.600 -0.000 0.000 0.988 96 E CA 2.347 58.746 56.400 -0.000 0.000 0.804 96 E CB -0.111 29.589 29.700 -0.000 0.000 0.745 96 E HN 0.671 nan 8.360 nan 0.000 0.458 97 K N 1.125 121.524 120.400 -0.000 0.000 2.057 97 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 97 K C 1.842 178.442 176.600 -0.000 0.000 1.050 97 K CA 1.611 57.898 56.287 -0.000 0.000 0.935 97 K CB -0.795 31.705 32.500 -0.000 0.000 0.715 97 K HN 0.149 nan 8.250 nan 0.000 0.439 98 Q N -0.911 118.889 119.800 -0.000 0.000 2.230 98 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 98 Q C 2.353 178.353 176.000 -0.000 0.000 0.963 98 Q CA 1.036 56.838 55.803 -0.000 0.000 0.866 98 Q CB -0.023 28.715 28.738 -0.000 0.000 0.931 98 Q HN 0.384 nan 8.270 nan 0.000 0.452 99 M N 0.806 120.406 119.600 -0.000 0.000 2.117 99 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 99 M C 1.256 177.556 176.300 -0.000 0.000 1.065 99 M CA 1.447 56.747 55.300 -0.000 0.000 1.114 99 M CB -0.683 31.916 32.600 -0.000 0.000 1.361 99 M HN 0.156 nan 8.290 nan 0.000 0.408 100 D N -0.362 120.038 120.400 -0.000 0.000 2.144 100 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 100 D C 2.158 178.458 176.300 -0.000 0.000 0.984 100 D CA 1.027 55.027 54.000 -0.000 0.000 0.834 100 D CB -0.240 40.559 40.800 -0.000 0.000 0.955 100 D HN 0.369 nan 8.370 nan 0.000 0.465 101 R N 0.306 120.806 120.500 -0.000 0.000 2.081 101 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 101 R C 2.431 178.730 176.300 -0.000 0.000 1.131 101 R CA 0.627 56.726 56.100 -0.000 0.000 0.960 101 R CB -0.350 29.949 30.300 -0.000 0.000 0.856 101 R HN 0.069 nan 8.270 nan 0.000 0.436 102 V N 0.481 120.395 119.914 -0.000 0.000 2.295 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 102 V C 2.315 178.409 176.094 -0.000 0.000 1.049 102 V CA 1.639 63.938 62.300 -0.000 0.000 1.024 102 V CB -0.309 31.514 31.823 -0.000 0.000 0.648 102 V HN 0.131 nan 8.190 nan 0.000 0.447 103 V N 0.295 120.209 119.914 -0.000 0.000 2.343 103 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 103 V C 2.934 179.028 176.094 -0.000 0.000 1.051 103 V CA 2.537 64.837 62.300 -0.000 0.000 1.036 103 V CB -1.259 30.564 31.823 -0.000 0.000 0.654 103 V HN 0.687 nan 8.190 nan 0.000 0.451 104 K N -0.075 120.325 120.400 -0.000 0.000 2.032 104 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 104 K C 1.985 178.585 176.600 -0.000 0.000 1.048 104 K CA 1.789 58.076 56.287 -0.000 0.000 0.927 104 K CB -0.706 31.794 32.500 -0.000 0.000 0.712 104 K HN 0.565 nan 8.250 nan 0.000 0.441 105 E N 0.029 120.229 120.200 -0.000 0.000 2.106 105 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 105 E C 2.149 178.749 176.600 -0.001 0.000 0.984 105 E CA 1.326 57.725 56.400 -0.001 0.000 0.806 105 E CB -0.260 29.440 29.700 -0.001 0.000 0.750 105 E HN 0.678 nan 8.360 nan 0.000 0.458 106 M N 0.067 119.667 119.600 -0.001 0.000 2.175 106 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 106 M C 2.724 179.024 176.300 -0.001 0.000 1.063 106 M CA 2.007 57.306 55.300 -0.001 0.000 1.119 106 M CB -0.338 32.262 32.600 -0.001 0.000 1.377 106 M HN 0.079 nan 8.290 nan 0.000 0.415 107 R N 0.965 121.465 120.500 -0.001 0.000 2.075 107 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 107 R C 1.904 178.204 176.300 -0.001 0.000 1.126 107 R CA 1.901 58.001 56.100 -0.001 0.000 0.963 107 R CB -1.406 28.894 30.300 -0.000 0.000 0.858 107 R HN 0.457 nan 8.270 nan 0.000 0.435 108 R N -0.071 120.429 120.500 -0.001 0.000 2.081 108 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 108 R C 2.675 178.975 176.300 -0.001 0.000 1.131 108 R CA 1.731 57.831 56.100 -0.001 0.000 0.960 108 R CB -0.282 30.017 30.300 -0.000 0.000 0.856 108 R HN 0.696 nan 8.270 nan 0.000 0.436 109 Q N 0.754 120.554 119.800 -0.001 0.000 2.084 109 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 109 Q C 2.098 178.097 176.000 -0.001 0.000 0.978 109 Q CA 1.311 57.113 55.803 -0.001 0.000 0.844 109 Q CB -0.038 28.699 28.738 -0.001 0.000 0.898 109 Q HN 0.208 nan 8.270 nan 0.000 0.426 110 L N 1.351 122.574 121.223 -0.001 0.000 2.012 110 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 110 L C 1.847 178.716 176.870 -0.001 0.000 1.073 110 L CA 2.007 56.847 54.840 -0.001 0.000 0.748 110 L CB -0.450 41.609 42.059 -0.001 0.000 0.891 110 L HN 0.249 nan 8.230 nan 0.000 0.431 111 E N -1.273 118.927 120.200 -0.001 0.000 2.077 111 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 111 E C 2.133 178.732 176.600 -0.001 0.000 0.989 111 E CA 1.464 57.863 56.400 -0.001 0.000 0.800 111 E CB -0.197 29.503 29.700 -0.000 0.000 0.746 111 E HN 0.425 nan 8.360 nan 0.000 0.452 112 M N 0.190 119.790 119.600 -0.001 0.000 2.132 112 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 112 M C 2.379 178.678 176.300 -0.001 0.000 1.065 112 M CA 1.325 56.624 55.300 -0.001 0.000 1.122 112 M CB -0.678 31.922 32.600 -0.001 0.000 1.365 112 M HN 0.147 nan 8.290 nan 0.000 0.411 113 I N 0.106 120.675 120.570 -0.001 0.000 2.315 113 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 113 I C 2.118 178.234 176.117 -0.001 0.000 1.117 113 I CA 1.322 62.621 61.300 -0.001 0.000 1.404 113 I CB -0.493 37.506 38.000 -0.002 0.000 1.071 113 I HN 0.259 nan 8.210 nan 0.000 0.419 114 D N 1.118 121.517 120.400 -0.001 0.000 2.123 114 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 114 D C 2.094 178.394 176.300 -0.001 0.000 0.992 114 D CA 1.403 55.402 54.000 -0.001 0.000 0.833 114 D CB 0.060 40.859 40.800 -0.001 0.000 0.954 114 D HN -0.073 nan 8.370 nan 0.000 0.455 115 K N 0.037 120.437 120.400 -0.001 0.000 2.097 115 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 115 K C 2.141 178.740 176.600 -0.001 0.000 1.050 115 K CA 0.834 57.120 56.287 -0.001 0.000 0.938 115 K CB -0.544 31.955 32.500 -0.001 0.000 0.718 115 K HN 0.245 nan 8.250 nan 0.000 0.442 116 L N 0.105 121.327 121.223 -0.001 0.000 2.042 116 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 116 L C 2.073 178.941 176.870 -0.002 0.000 1.076 116 L CA 1.849 56.688 54.840 -0.002 0.000 0.749 116 L CB -0.687 41.371 42.059 -0.002 0.000 0.893 116 L HN 0.237 nan 8.230 nan 0.000 0.432 117 T N -1.562 112.990 114.554 -0.002 0.000 2.821 117 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 117 T C 1.913 176.612 174.700 -0.002 0.000 1.046 117 T CA 1.806 63.905 62.100 -0.002 0.000 1.139 117 T CB -0.383 68.484 68.868 -0.002 0.000 0.871 117 T HN 0.571 nan 8.240 nan 0.000 0.454 118 T N 0.631 115.184 114.554 -0.001 0.000 2.904 118 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 118 T C 1.988 176.688 174.700 -0.001 0.000 1.059 118 T CA 0.780 62.879 62.100 -0.001 0.000 1.137 118 T CB -0.200 68.668 68.868 -0.000 0.000 0.879 118 T HN 0.275 nan 8.240 nan 0.000 0.467 119 R N 0.955 121.455 120.500 -0.001 0.000 2.115 119 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 119 R C 2.638 178.937 176.300 -0.001 0.000 1.111 119 R CA 1.177 57.276 56.100 -0.000 0.000 0.976 119 R CB -0.263 30.036 30.300 -0.000 0.000 0.870 119 R HN 0.373 nan 8.270 nan 0.000 0.445 120 E N 1.048 121.246 120.200 -0.002 0.000 2.085 120 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 120 E C 1.835 178.433 176.600 -0.003 0.000 0.994 120 E CA 1.560 57.958 56.400 -0.003 0.000 0.801 120 E CB -0.135 29.563 29.700 -0.005 0.000 0.743 120 E HN 0.462 nan 8.360 nan 0.000 0.453 121 I N 0.793 121.362 120.570 -0.002 0.000 2.179 121 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 121 I C 2.749 178.866 176.117 0.000 0.000 1.088 121 I CA 1.509 62.808 61.300 -0.002 0.000 1.357 121 I CB -0.364 37.635 38.000 -0.001 0.000 1.051 121 I HN 0.189 nan 8.210 nan 0.000 0.409 122 E N 0.790 120.991 120.200 0.001 0.000 2.058 122 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 122 E C 2.214 178.816 176.600 0.003 0.000 0.997 122 E CA 1.528 57.929 56.400 0.002 0.000 0.801 122 E CB 0.011 29.713 29.700 0.002 0.000 0.746 122 E HN 0.512 nan 8.360 nan 0.000 0.450 123 Q N -0.090 119.711 119.800 0.001 0.000 2.050 123 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 123 Q C 2.327 178.328 176.000 0.001 0.000 0.980 123 Q CA 1.628 57.431 55.803 0.001 0.000 0.840 123 Q CB -0.144 28.593 28.738 -0.001 0.000 0.898 123 Q HN 0.237 nan 8.270 nan 0.000 0.424 124 V N 0.950 120.862 119.914 -0.002 0.000 2.515 124 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 124 V C 1.836 177.931 176.094 0.001 0.000 1.058 124 V CA 1.610 63.906 62.300 -0.006 0.000 1.064 124 V CB -0.160 31.656 31.823 -0.012 0.000 0.675 124 V HN 0.325 nan 8.190 nan 0.000 0.461 125 E N -0.055 120.148 120.200 0.005 0.000 2.150 125 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 125 E C 2.150 178.760 176.600 0.017 0.000 0.985 125 E CA 1.107 57.514 56.400 0.011 0.000 0.814 125 E CB -0.292 29.414 29.700 0.009 0.000 0.752 125 E HN 0.558 nan 8.360 nan 0.000 0.466 126 L N 0.394 121.626 121.223 0.015 0.000 2.017 126 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 126 L C 2.566 179.453 176.870 0.028 0.000 1.073 126 L CA 0.917 55.769 54.840 0.019 0.000 0.745 126 L CB -0.428 41.640 42.059 0.014 0.000 0.894 126 L HN 0.111 nan 8.230 nan 0.000 0.432 127 L N -0.476 120.761 121.223 0.023 0.000 2.042 127 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 127 L C 2.598 179.505 176.870 0.061 0.000 1.076 127 L CA 1.509 56.368 54.840 0.031 0.000 0.749 127 L CB -0.428 41.633 42.059 0.005 0.000 0.893 127 L HN 0.209 nan 8.230 nan 0.000 0.432 128 K N -0.594 119.835 120.400 0.049 0.000 2.097 128 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 128 K C 2.254 178.924 176.600 0.116 0.000 1.050 128 K CA 1.041 57.380 56.287 0.086 0.000 0.938 128 K CB -0.121 32.408 32.500 0.049 0.000 0.718 128 K HN 0.152 nan 8.250 nan 0.000 0.442 129 R N 0.883 121.426 120.500 0.072 0.000 2.073 129 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 129 R C 2.187 178.522 176.300 0.058 0.000 1.134 129 R CA 1.288 57.421 56.100 0.054 0.000 0.952 129 R CB -0.192 30.128 30.300 0.034 0.000 0.850 129 R HN 0.132 nan 8.270 nan 0.000 0.433 130 I N -0.633 119.979 120.570 0.069 0.000 2.179 130 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 130 I C 2.096 178.268 176.117 0.092 0.000 1.088 130 I CA 1.428 62.768 61.300 0.066 0.000 1.357 130 I CB -0.397 37.642 38.000 0.065 0.000 1.051 130 I HN 0.254 nan 8.210 nan 0.000 0.409 131 Y N 1.869 122.169 120.300 -0.000 0.000 2.165 131 Y HA -0.354 4.196 4.550 -0.000 0.000 0.286 131 Y C 2.276 178.176 175.900 -0.000 0.000 1.155 131 Y CA 1.865 59.965 58.100 -0.000 0.000 1.164 131 Y CB -0.119 38.341 38.460 -0.000 0.000 0.978 131 Y HN 0.208 nan 8.280 nan 0.000 0.513 132 D N 0.176 120.578 120.400 0.004 0.000 2.123 132 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 132 D C 1.960 178.197 176.300 -0.105 0.000 0.992 132 D CA 1.625 55.582 54.000 -0.072 0.000 0.833 132 D CB -0.217 40.588 40.800 0.008 0.000 0.954 132 D HN 0.413 nan 8.370 nan 0.000 0.455 133 K N 0.055 120.419 120.400 -0.059 0.000 2.148 133 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 133 K C 2.263 178.818 176.600 -0.075 0.000 1.050 133 K CA 0.370 56.626 56.287 -0.051 0.000 0.942 133 K CB -0.024 32.463 32.500 -0.021 0.000 0.724 133 K HN 0.179 nan 8.250 nan 0.000 0.446 134 L N 0.504 121.664 121.223 -0.104 0.000 2.217 134 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 134 L C 2.211 178.988 176.870 -0.154 0.000 1.107 134 L CA 0.992 55.766 54.840 -0.110 0.000 0.783 134 L CB -0.444 41.559 42.059 -0.093 0.000 0.919 134 L HN 0.180 nan 8.230 nan 0.000 0.442 135 T N -0.763 113.647 114.554 -0.240 0.000 2.770 135 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 135 T C 1.998 176.626 174.700 -0.120 0.000 1.039 135 T CA 1.082 63.054 62.100 -0.213 0.000 1.142 135 T CB -0.082 68.609 68.868 -0.295 0.000 0.868 135 T HN 0.032 nan 8.240 nan 0.000 0.435 136 V N 1.572 121.426 119.914 -0.101 0.000 2.407 136 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 136 V C 2.069 178.133 176.094 -0.049 0.000 1.055 136 V CA 1.762 64.025 62.300 -0.062 0.000 1.049 136 V CB -1.314 30.480 31.823 -0.048 0.000 0.662 136 V HN 0.697 nan 8.190 nan 0.000 0.455 137 Q N 0.000 119.769 119.800 -0.051 0.000 2.315 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 137 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 137 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481