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 3f4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 1 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 G N 3.103 111.904 108.800 0.001 0.000 2.484 2 G HA2 -0.041 3.920 3.960 0.001 0.000 0.218 2 G HA3 -0.041 3.920 3.960 0.001 0.000 0.218 2 G C 1.178 176.079 174.900 0.001 0.000 1.130 2 G CA 1.298 46.398 45.100 0.001 0.000 0.784 2 G HN 0.199 8.489 8.290 0.001 0.000 0.543 3 I N 0.488 121.059 120.570 0.001 0.000 2.339 3 I HA -0.261 3.910 4.170 0.002 0.000 0.245 3 I C 2.067 178.185 176.117 0.002 0.000 1.096 3 I CA 2.480 63.781 61.300 0.002 0.000 1.408 3 I CB 0.088 38.089 38.000 0.001 0.000 1.092 3 I HN -0.282 7.902 8.210 0.001 0.027 0.423 4 V N 0.889 120.804 119.914 0.002 0.000 2.343 4 V HA -0.497 3.624 4.120 0.002 0.000 0.247 4 V C 2.214 178.309 176.094 0.002 0.000 1.051 4 V CA 4.025 66.326 62.300 0.002 0.000 1.036 4 V CB -0.215 31.609 31.823 0.002 0.000 0.654 4 V HN -0.294 7.896 8.190 0.002 0.000 0.451 5 Q N -2.049 117.752 119.800 0.002 0.000 2.084 5 Q HA -0.410 3.932 4.340 0.002 0.000 0.202 5 Q C 2.407 178.409 176.000 0.002 0.000 0.978 5 Q CA 3.334 59.138 55.803 0.002 0.000 0.844 5 Q CB -0.351 28.388 28.738 0.001 0.000 0.898 5 Q HN -0.086 8.185 8.270 0.002 0.000 0.426 6 Q N -0.243 119.558 119.800 0.002 0.000 2.079 6 Q HA -0.333 4.008 4.340 0.003 0.000 0.200 6 Q C 2.308 178.310 176.000 0.003 0.000 0.974 6 Q CA 3.054 58.858 55.803 0.003 0.000 0.840 6 Q CB -0.150 28.589 28.738 0.002 0.000 0.898 6 Q HN -0.601 7.670 8.270 0.002 0.000 0.430 7 Q N -0.973 118.829 119.800 0.003 0.000 2.181 7 Q HA -0.433 3.909 4.340 0.004 0.000 0.205 7 Q C 2.590 178.593 176.000 0.005 0.000 0.980 7 Q CA 3.246 59.052 55.803 0.004 0.000 0.862 7 Q CB -0.362 28.378 28.738 0.003 0.000 0.905 7 Q HN 0.001 8.273 8.270 0.003 0.000 0.429 8 N N -0.950 117.753 118.700 0.004 0.000 2.166 8 N HA -0.343 4.401 4.740 0.006 0.000 0.186 8 N C 1.705 177.218 175.510 0.006 0.000 1.019 8 N CA 3.665 56.718 53.050 0.005 0.000 0.856 8 N CB -0.143 38.346 38.487 0.004 0.000 0.993 8 N HN -0.367 8.011 8.380 0.004 0.004 0.426 9 N N -0.171 118.532 118.700 0.005 0.000 2.142 9 N HA -0.231 4.512 4.740 0.006 0.000 0.186 9 N C 2.439 177.954 175.510 0.007 0.000 1.023 9 N CA 2.895 55.948 53.050 0.006 0.000 0.852 9 N CB -0.382 38.108 38.487 0.004 0.000 0.998 9 N HN -0.777 7.511 8.380 0.004 0.095 0.424 10 L N -0.802 120.425 121.223 0.007 0.000 2.083 10 L HA -0.320 4.024 4.340 0.008 0.000 0.209 10 L C 2.065 178.941 176.870 0.009 0.000 1.083 10 L CA 2.998 57.842 54.840 0.007 0.000 0.752 10 L CB -0.322 41.741 42.059 0.006 0.000 0.899 10 L HN -0.097 8.137 8.230 0.006 0.000 0.433 11 L N -0.713 120.516 121.223 0.009 0.000 2.017 11 L HA -0.351 3.995 4.340 0.010 0.000 0.208 11 L C 1.741 178.620 176.870 0.016 0.000 1.073 11 L CA 3.081 57.928 54.840 0.011 0.000 0.745 11 L CB -0.499 41.565 42.059 0.009 0.000 0.894 11 L HN -0.111 8.124 8.230 0.008 0.000 0.432 12 R N -2.027 118.482 120.500 0.016 0.000 2.152 12 R HA -0.295 4.236 4.340 0.026 -0.176 0.232 12 R C 2.407 178.721 176.300 0.025 0.000 1.117 12 R CA 3.252 59.364 56.100 0.021 0.000 0.981 12 R CB -0.358 29.950 30.300 0.014 0.000 0.870 12 R HN -0.007 8.270 8.270 0.013 0.000 0.451 13 A N 0.319 123.150 122.820 0.019 0.000 1.898 13 A HA -0.171 4.162 4.320 0.022 0.000 0.216 13 A C 1.824 179.424 177.584 0.027 0.000 1.181 13 A CA 2.923 54.973 52.037 0.021 0.000 0.620 13 A CB -0.766 18.243 19.000 0.014 0.000 0.819 13 A HN -0.154 7.992 8.150 0.015 0.013 0.442 14 I N -0.729 119.854 120.570 0.022 0.000 2.179 14 I HA -0.529 3.652 4.170 0.019 0.000 0.242 14 I C 2.140 178.274 176.117 0.028 0.000 1.088 14 I CA 4.104 65.416 61.300 0.020 0.000 1.357 14 I CB -0.039 37.968 38.000 0.012 0.000 1.051 14 I HN -0.440 7.781 8.210 0.019 0.000 0.409 15 E N -1.023 119.199 120.200 0.037 0.000 2.058 15 E HA -0.446 3.923 4.350 0.031 0.000 0.194 15 E C 2.408 179.087 176.600 0.132 0.000 0.997 15 E CA 3.357 59.793 56.400 0.060 0.000 0.801 15 E CB -0.406 29.335 29.700 0.068 0.000 0.746 15 E HN -0.198 8.182 8.360 0.033 0.000 0.450 16 A N -1.348 121.545 122.820 0.121 0.000 1.969 16 A HA -0.300 4.156 4.320 0.226 0.000 0.218 16 A C 2.119 179.778 177.584 0.125 0.000 1.169 16 A CA 2.850 54.972 52.037 0.141 0.000 0.635 16 A CB -0.491 18.541 19.000 0.055 0.000 0.810 16 A HN -0.578 7.622 8.150 0.082 0.000 0.445 17 Q N -1.612 118.233 119.800 0.074 0.000 2.167 17 Q HA -0.369 4.003 4.340 0.053 0.000 0.202 17 Q C 2.451 178.478 176.000 0.045 0.000 0.970 17 Q CA 2.887 58.721 55.803 0.052 0.000 0.855 17 Q CB -0.068 28.689 28.738 0.031 0.000 0.911 17 Q HN -0.171 8.135 8.270 0.060 0.000 0.438 18 Q N 0.062 119.878 119.800 0.026 0.000 2.084 18 Q HA -0.324 4.005 4.340 -0.017 0.000 0.202 18 Q C 2.330 178.304 176.000 -0.043 0.000 0.978 18 Q CA 2.785 58.571 55.803 -0.029 0.000 0.844 18 Q CB -0.585 28.105 28.738 -0.080 0.000 0.898 18 Q HN -0.282 8.005 8.270 0.029 0.000 0.426 19 H N -0.305 118.767 119.070 0.003 0.000 2.352 19 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 19 H C 2.697 178.027 175.328 0.003 0.000 1.097 19 H CA 3.944 59.991 56.048 -0.001 0.000 1.311 19 H CB 0.018 29.774 29.762 -0.010 0.000 1.377 19 H HN -0.672 7.672 8.280 0.107 0.000 0.504 20 L N -0.926 120.377 121.223 0.133 0.000 2.046 20 L HA -0.370 4.015 4.340 0.076 0.000 0.208 20 L C 1.929 178.837 176.870 0.065 0.000 1.077 20 L CA 3.041 57.928 54.840 0.079 0.000 0.747 20 L CB -0.185 41.908 42.059 0.057 0.000 0.896 20 L HN -0.524 7.787 8.230 0.136 0.000 0.432 21 L N -1.165 120.088 121.223 0.050 0.000 2.012 21 L HA -0.455 3.910 4.340 0.042 0.000 0.210 21 L C 2.718 179.617 176.870 0.048 0.000 1.073 21 L CA 3.175 58.038 54.840 0.039 0.000 0.748 21 L CB -0.326 41.745 42.059 0.020 0.000 0.891 21 L HN -0.128 8.129 8.230 0.045 0.000 0.431 22 Q N -1.714 118.109 119.800 0.039 0.000 2.077 22 Q HA -0.412 3.959 4.340 0.052 0.000 0.206 22 Q C 2.832 178.896 176.000 0.106 0.000 0.989 22 Q CA 3.236 59.071 55.803 0.053 0.000 0.853 22 Q CB -0.133 28.617 28.738 0.021 0.000 0.907 22 Q HN -0.194 8.089 8.270 0.022 0.000 0.418 23 L N -1.983 119.299 121.223 0.098 0.000 2.046 23 L HA -0.374 4.039 4.340 0.121 0.000 0.208 23 L C 2.224 179.204 176.870 0.184 0.000 1.077 23 L CA 2.966 57.877 54.840 0.117 0.000 0.747 23 L CB -0.334 41.759 42.059 0.058 0.000 0.896 23 L HN 0.041 8.322 8.230 0.085 0.000 0.432 24 T N -0.929 113.702 114.554 0.128 0.000 2.788 24 T HA -0.418 4.013 4.350 0.134 0.000 0.268 24 T C 2.159 176.933 174.700 0.123 0.000 1.044 24 T CA 4.243 66.414 62.100 0.119 0.000 1.139 24 T CB -0.589 68.323 68.868 0.073 0.000 0.867 24 T HN -0.149 8.151 8.240 0.100 0.000 0.454 25 V N 2.139 122.123 119.914 0.117 0.000 2.343 25 V HA -0.517 3.638 4.120 0.059 0.000 0.247 25 V C 1.227 177.393 176.094 0.120 0.000 1.051 25 V CA 4.078 66.434 62.300 0.093 0.000 1.036 25 V CB -0.514 31.355 31.823 0.076 0.000 0.654 25 V HN -0.632 7.624 8.190 0.110 0.000 0.451 26 W N 0.846 122.151 121.300 0.007 0.000 2.338 26 W HA -0.412 4.252 4.660 0.006 0.000 0.304 26 W C 1.436 177.959 176.519 0.007 0.000 1.212 26 W CA 4.313 61.663 57.345 0.008 0.000 1.264 26 W CB -0.179 29.287 29.460 0.011 0.000 1.142 26 W HN -0.388 8.001 8.180 0.349 0.000 0.512 27 G N -1.578 107.387 108.800 0.275 0.000 2.418 27 G HA2 -0.465 3.512 3.960 0.030 0.000 0.217 27 G HA3 -0.465 3.612 3.960 0.195 0.000 0.217 27 G C 1.016 175.860 174.900 -0.094 0.000 1.158 27 G CA 1.976 47.133 45.100 0.096 0.000 0.771 27 G HN -0.477 8.043 8.290 0.384 0.000 0.545 28 I N 2.171 122.715 120.570 -0.043 0.000 2.127 28 I HA -0.618 3.519 4.170 -0.054 0.000 0.241 28 I C 1.707 177.747 176.117 -0.128 0.000 1.075 28 I CA 3.984 65.246 61.300 -0.064 0.000 1.334 28 I CB -0.157 37.827 38.000 -0.025 0.000 1.040 28 I HN -0.428 7.788 8.210 0.010 0.000 0.405 29 K N -1.185 119.114 120.400 -0.169 0.000 2.103 29 K HA -0.323 4.063 4.320 -0.152 -0.157 0.207 29 K C 2.850 179.260 176.600 -0.317 0.000 1.048 29 K CA 3.151 59.309 56.287 -0.215 0.000 0.930 29 K CB -0.384 31.992 32.500 -0.206 0.000 0.716 29 K HN -0.440 7.724 8.250 -0.143 0.000 0.444 30 Q N -0.299 119.188 119.800 -0.521 0.000 2.084 30 Q HA -0.232 3.792 4.340 -0.527 0.000 0.202 30 Q C 2.375 178.200 176.000 -0.292 0.000 0.978 30 Q CA 2.853 58.319 55.803 -0.562 0.000 0.844 30 Q CB -0.443 27.710 28.738 -0.974 0.000 0.898 30 Q HN -0.296 7.606 8.270 -0.613 0.000 0.426 31 L N -0.964 120.130 121.223 -0.215 0.000 2.056 31 L HA -0.395 3.881 4.340 -0.106 0.000 0.207 31 L C 1.989 178.799 176.870 -0.099 0.000 1.078 31 L CA 2.830 57.598 54.840 -0.121 0.000 0.749 31 L CB -0.463 41.546 42.059 -0.082 0.000 0.901 31 L HN -0.351 7.744 8.230 -0.225 0.000 0.433 32 Q N -0.535 119.201 119.800 -0.106 0.000 2.062 32 Q HA -0.510 3.790 4.340 -0.067 0.000 0.209 32 Q C 2.179 178.127 176.000 -0.086 0.000 0.996 32 Q CA 3.549 59.301 55.803 -0.086 0.000 0.859 32 Q CB -0.132 28.552 28.738 -0.089 0.000 0.920 32 Q HN -0.286 7.913 8.270 -0.117 0.000 0.415 33 A N -2.223 120.528 122.820 -0.115 0.000 1.902 33 A HA -0.225 4.046 4.320 -0.080 0.000 0.217 33 A C 1.882 179.421 177.584 -0.075 0.000 1.181 33 A CA 2.457 54.436 52.037 -0.098 0.000 0.623 33 A CB -0.683 18.241 19.000 -0.127 0.000 0.818 33 A HN -0.405 7.577 8.150 -0.149 0.079 0.443 34 R N -1.895 118.557 120.500 -0.080 0.000 2.083 34 R HA -0.283 4.029 4.340 -0.047 0.000 0.237 34 R C 2.167 178.443 176.300 -0.041 0.000 1.137 34 R CA 2.429 58.496 56.100 -0.054 0.000 0.951 34 R CB 0.262 30.531 30.300 -0.052 0.000 0.851 34 R HN -0.460 7.750 8.270 -0.100 0.000 0.434 35 I N -1.276 119.268 120.570 -0.043 0.000 2.194 35 I HA -0.397 3.756 4.170 -0.028 0.000 0.246 35 I C 1.133 177.232 176.117 -0.029 0.000 1.093 35 I CA 2.748 64.028 61.300 -0.033 0.000 1.355 35 I CB 0.216 38.195 38.000 -0.034 0.000 1.046 35 I HN -0.494 7.685 8.210 -0.051 0.000 0.413 36 L N 0.000 121.202 121.223 -0.034 0.000 2.949 36 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 36 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 36 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 36 L HN 0.000 8.205 8.230 -0.041 0.000 0.502