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 3lcn_1_C DATA FIRST_RESID 126 DATA SEQUENCE TASKMKLLKK KIEEQREILQ KTHHK 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 126 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 126 T C 0.000 174.699 174.700 -0.001 0.000 1.109 126 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 126 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 127 A N 2.308 125.127 122.820 -0.001 0.000 1.940 127 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 127 A C 1.996 179.579 177.584 -0.001 0.000 1.176 127 A CA 2.453 54.489 52.037 -0.001 0.000 0.631 127 A CB -0.774 18.226 19.000 -0.001 0.000 0.814 127 A HN 0.305 8.455 8.150 -0.001 0.000 0.446 128 S N -1.713 113.986 115.700 -0.001 0.000 2.383 128 S HA -0.272 4.197 4.470 -0.002 0.000 0.227 128 S C 2.096 176.695 174.600 -0.002 0.000 1.026 128 S CA 2.839 61.038 58.200 -0.001 0.000 0.981 128 S CB -0.302 62.897 63.200 -0.001 0.000 0.818 128 S HN 0.072 8.369 8.310 -0.001 0.012 0.472 129 K N 1.924 122.323 120.400 -0.001 0.000 2.097 129 K HA -0.257 4.062 4.320 -0.002 0.000 0.205 129 K C 1.961 178.560 176.600 -0.002 0.000 1.050 129 K CA 2.607 58.893 56.287 -0.002 0.000 0.938 129 K CB -0.153 32.346 32.500 -0.001 0.000 0.718 129 K HN -0.732 7.517 8.250 -0.001 0.000 0.442 130 M N -0.966 118.633 119.600 -0.001 0.000 2.200 130 M HA -0.323 4.156 4.480 -0.001 0.000 0.265 130 M C 1.266 177.565 176.300 -0.002 0.000 1.066 130 M CA 3.451 58.750 55.300 -0.001 0.000 1.127 130 M CB 0.081 32.680 32.600 -0.001 0.000 1.379 130 M HN -0.598 7.691 8.290 -0.001 0.000 0.420 131 K N 0.119 120.518 120.400 -0.002 0.000 2.097 131 K HA -0.316 4.002 4.320 -0.002 0.000 0.206 131 K C 2.185 178.784 176.600 -0.003 0.000 1.049 131 K CA 3.231 59.517 56.287 -0.002 0.000 0.933 131 K CB -0.225 32.273 32.500 -0.002 0.000 0.717 131 K HN -0.729 7.520 8.250 -0.002 0.000 0.442 132 L N -0.461 120.760 121.223 -0.003 0.000 2.056 132 L HA -0.247 4.091 4.340 -0.003 0.000 0.207 132 L C 1.562 178.430 176.870 -0.003 0.000 1.078 132 L CA 2.950 57.788 54.840 -0.003 0.000 0.749 132 L CB -0.409 41.649 42.059 -0.003 0.000 0.901 132 L HN -0.617 7.604 8.230 -0.002 0.007 0.433 133 L N -1.499 119.722 121.223 -0.003 0.000 2.093 133 L HA -0.332 4.006 4.340 -0.003 0.000 0.208 133 L C 1.570 178.438 176.870 -0.003 0.000 1.085 133 L CA 3.139 57.978 54.840 -0.003 0.000 0.755 133 L CB -0.594 41.464 42.059 -0.002 0.000 0.904 133 L HN -0.446 7.782 8.230 -0.002 0.000 0.435 134 K N -1.627 118.772 120.400 -0.003 0.000 2.057 134 K HA -0.400 3.918 4.320 -0.003 0.000 0.206 134 K C 2.258 178.856 176.600 -0.004 0.000 1.050 134 K CA 3.546 59.831 56.287 -0.003 0.000 0.935 134 K CB -0.564 31.935 32.500 -0.003 0.000 0.715 134 K HN -0.376 7.872 8.250 -0.003 0.000 0.439 135 K N -0.133 120.265 120.400 -0.004 0.000 2.063 135 K HA -0.295 4.021 4.320 -0.006 0.000 0.208 135 K C 2.313 178.909 176.600 -0.006 0.000 1.048 135 K CA 3.294 59.577 56.287 -0.005 0.000 0.928 135 K CB -0.206 32.291 32.500 -0.005 0.000 0.713 135 K HN -0.297 7.950 8.250 -0.004 0.000 0.442 136 K N -1.906 118.491 120.400 -0.006 0.000 2.097 136 K HA -0.220 4.095 4.320 -0.007 0.000 0.205 136 K C 2.664 179.259 176.600 -0.008 0.000 1.050 136 K CA 3.105 59.388 56.287 -0.007 0.000 0.938 136 K CB -0.082 32.414 32.500 -0.006 0.000 0.718 136 K HN -0.494 7.753 8.250 -0.005 0.000 0.442 137 I N -0.026 120.540 120.570 -0.007 0.000 2.226 137 I HA -0.555 3.610 4.170 -0.008 0.000 0.245 137 I C 1.641 177.752 176.117 -0.010 0.000 1.100 137 I CA 4.133 65.428 61.300 -0.007 0.000 1.374 137 I CB -0.154 37.843 38.000 -0.005 0.000 1.057 137 I HN -0.121 8.085 8.210 -0.006 0.000 0.413 138 E N -0.705 119.489 120.200 -0.009 0.000 2.077 138 E HA -0.461 3.883 4.350 -0.010 0.000 0.193 138 E C 2.493 179.084 176.600 -0.013 0.000 0.989 138 E CA 3.600 59.994 56.400 -0.010 0.000 0.800 138 E CB -0.389 29.305 29.700 -0.008 0.000 0.746 138 E HN -0.367 7.989 8.360 -0.008 0.000 0.452 139 E N -0.789 119.404 120.200 -0.013 0.000 2.085 139 E HA -0.385 3.956 4.350 -0.015 0.000 0.194 139 E C 2.820 179.408 176.600 -0.020 0.000 0.994 139 E CA 2.979 59.370 56.400 -0.015 0.000 0.801 139 E CB -0.263 29.430 29.700 -0.012 0.000 0.743 139 E HN -0.466 7.888 8.360 -0.011 0.000 0.453 140 Q N -1.793 117.996 119.800 -0.019 0.000 2.119 140 Q HA -0.241 4.083 4.340 -0.027 0.000 0.201 140 Q C 2.723 178.702 176.000 -0.035 0.000 0.972 140 Q CA 2.402 58.191 55.803 -0.025 0.000 0.847 140 Q CB -0.570 28.156 28.738 -0.020 0.000 0.903 140 Q HN -0.531 7.730 8.270 -0.016 0.000 0.433 141 R N -0.320 120.163 120.500 -0.028 0.000 2.091 141 R HA -0.360 3.957 4.340 -0.038 0.000 0.238 141 R C 2.612 178.887 176.300 -0.041 0.000 1.136 141 R CA 3.706 59.787 56.100 -0.032 0.000 0.959 141 R CB -0.268 30.021 30.300 -0.018 0.000 0.856 141 R HN -0.158 8.099 8.270 -0.022 0.000 0.437 142 E N -0.753 119.427 120.200 -0.034 0.000 2.072 142 E HA -0.209 4.120 4.350 -0.034 0.000 0.191 142 E C 2.491 179.064 176.600 -0.045 0.000 0.985 142 E CA 2.268 58.647 56.400 -0.035 0.000 0.801 142 E CB -0.454 29.230 29.700 -0.026 0.000 0.750 142 E HN -0.650 7.693 8.360 -0.028 0.000 0.452 143 I N -0.142 120.400 120.570 -0.045 0.000 2.226 143 I HA -0.456 3.690 4.170 -0.040 0.000 0.245 143 I C 2.096 178.160 176.117 -0.087 0.000 1.100 143 I CA 3.688 64.958 61.300 -0.050 0.000 1.374 143 I CB -0.104 37.872 38.000 -0.040 0.000 1.057 143 I HN -0.523 7.663 8.210 -0.040 0.000 0.413 144 L N -0.661 120.489 121.223 -0.123 0.000 2.046 144 L HA -0.393 3.795 4.340 -0.254 0.000 0.208 144 L C 1.195 177.854 176.870 -0.351 0.000 1.077 144 L CA 3.213 57.906 54.840 -0.246 0.000 0.747 144 L CB -0.588 41.341 42.059 -0.217 0.000 0.896 144 L HN -0.367 7.804 8.230 -0.099 0.000 0.432 145 Q N -0.820 118.874 119.800 -0.176 0.000 2.084 145 Q HA -0.410 3.895 4.340 -0.058 0.000 0.202 145 Q C 2.162 178.154 176.000 -0.013 0.000 0.978 145 Q CA 3.231 58.989 55.803 -0.075 0.000 0.844 145 Q CB -0.117 28.608 28.738 -0.022 0.000 0.898 145 Q HN -0.315 7.881 8.270 -0.123 0.000 0.426 146 K N -0.949 119.436 120.400 -0.025 0.000 2.097 146 K HA -0.314 4.036 4.320 0.050 0.000 0.206 146 K C 2.369 179.001 176.600 0.052 0.000 1.049 146 K CA 3.422 59.723 56.287 0.024 0.000 0.933 146 K CB -0.197 32.303 32.500 0.001 0.000 0.717 146 K HN -0.298 7.924 8.250 -0.048 0.000 0.442 147 T N 0.024 114.570 114.554 -0.014 0.000 2.821 147 T HA -0.261 4.106 4.350 0.029 0.000 0.267 147 T C 1.698 176.459 174.700 0.103 0.000 1.046 147 T CA 3.985 66.089 62.100 0.007 0.000 1.139 147 T CB -0.016 68.818 68.868 -0.057 0.000 0.871 147 T HN -0.577 7.610 8.240 -0.072 0.010 0.454 148 H N -1.299 117.802 119.070 0.052 0.000 2.389 148 H HA -0.180 4.394 4.556 0.030 0.000 0.299 148 H C 1.344 176.715 175.328 0.071 0.000 1.081 148 H CA 1.976 58.054 56.048 0.050 0.000 1.345 148 H CB 0.361 30.152 29.762 0.048 0.000 1.393 148 H HN -0.601 7.677 8.280 -0.004 0.000 0.520 149 H N -1.223 117.922 119.070 0.125 0.000 2.389 149 H HA -0.103 4.492 4.556 0.065 0.000 0.299 149 H C 0.099 175.455 175.328 0.047 0.000 1.081 149 H CA 1.706 57.794 56.048 0.067 0.000 1.345 149 H CB 0.490 30.278 29.762 0.043 0.000 1.393 149 H HN -0.496 7.965 8.280 0.302 0.000 0.520 150 K N 0.000 120.414 120.400 0.023 0.000 0.000 150 K HA 0.000 4.266 4.320 -0.089 0.000 0.000 150 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 150 K CB 0.000 32.512 32.500 0.021 0.000 0.000 150 K HN 0.000 8.316 8.250 0.110 0.000 0.000