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 3ag4_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.607 118.162 114.554 0.002 0.000 2.940 2 T HA 0.979 5.329 4.350 0.000 0.000 0.288 2 T C -0.497 174.204 174.700 0.002 0.000 1.033 2 T CA -0.230 61.871 62.100 0.002 0.000 1.033 2 T CB 1.985 70.854 68.868 0.002 0.000 1.079 2 T HN 1.091 nan 8.240 nan 0.000 0.496 3 A N 1.456 124.277 122.820 0.002 0.000 2.587 3 A HA 0.715 5.035 4.320 0.000 0.000 0.293 3 A C -0.496 177.090 177.584 0.002 0.000 1.087 3 A CA -1.193 50.846 52.037 0.002 0.000 0.692 3 A CB 1.222 20.224 19.000 0.003 0.000 1.291 3 A HN 0.884 nan 8.150 nan 0.000 0.407 4 K N 0.854 121.255 120.400 0.002 0.000 2.276 4 K HA 0.376 4.696 4.320 0.000 0.000 0.259 4 K C -2.224 174.376 176.600 0.001 0.000 1.001 4 K CA -0.956 55.332 56.287 0.002 0.000 0.927 4 K CB -0.209 32.292 32.500 0.002 0.000 0.969 4 K HN 0.462 nan 8.250 nan 0.000 0.490 5 P HA 0.017 nan 4.420 nan 0.000 0.272 5 P C -1.068 176.232 177.300 0.001 0.000 1.223 5 P CA -0.324 62.777 63.100 0.001 0.000 0.784 5 P CB 0.428 32.129 31.700 0.000 0.000 0.923 6 A N 2.371 125.191 122.820 0.001 0.000 2.561 6 A HA -0.080 4.240 4.320 0.000 0.000 0.251 6 A C 1.385 178.970 177.584 0.001 0.000 1.062 6 A CA 0.338 52.376 52.037 0.001 0.000 0.761 6 A CB -0.388 18.612 19.000 0.001 0.000 0.986 6 A HN 0.553 nan 8.150 nan 0.000 0.510 7 K N 0.948 121.349 120.400 0.001 0.000 2.097 7 K HA -0.094 4.226 4.320 0.000 0.000 0.206 7 K C 0.569 177.169 176.600 0.001 0.000 1.049 7 K CA 1.812 58.100 56.287 0.001 0.000 0.933 7 K CB -0.028 32.473 32.500 0.002 0.000 0.717 7 K HN 0.887 nan 8.250 nan 0.000 0.442 8 T N 0.246 114.800 114.554 0.001 0.000 3.504 8 T HA 0.308 4.658 4.350 0.000 0.000 0.286 8 T C -2.700 172.001 174.700 0.000 0.000 1.530 8 T CA -1.805 60.296 62.100 0.001 0.000 1.652 8 T CB 0.760 69.629 68.868 0.001 0.000 0.895 8 T HN -0.161 nan 8.240 nan 0.000 0.674 9 P HA 0.177 nan 4.420 nan 0.000 0.266 9 P C -0.271 177.028 177.300 -0.002 0.000 1.186 9 P CA 0.131 63.230 63.100 -0.001 0.000 0.767 9 P CB 0.304 32.003 31.700 -0.002 0.000 0.820 10 T N 0.943 115.496 114.554 -0.003 0.000 2.963 10 T HA 0.322 4.672 4.350 0.000 0.000 0.343 10 T C 0.319 175.015 174.700 -0.007 0.000 1.146 10 T CA -0.666 61.431 62.100 -0.004 0.000 1.016 10 T CB 0.057 68.923 68.868 -0.003 0.000 1.046 10 T HN 0.472 nan 8.240 nan 0.000 0.496 11 S N 3.654 119.349 115.700 -0.008 0.000 2.580 11 S HA 0.142 4.612 4.470 0.000 0.000 0.266 11 S C -1.594 172.997 174.600 -0.014 0.000 1.354 11 S CA -0.885 57.309 58.200 -0.010 0.000 1.008 11 S CB 0.392 63.586 63.200 -0.009 0.000 0.898 11 S HN 0.241 nan 8.310 nan 0.000 0.555 12 P HA -0.108 nan 4.420 nan 0.000 0.217 12 P C 1.558 178.844 177.300 -0.024 0.000 1.148 12 P CA 1.072 64.160 63.100 -0.021 0.000 0.828 12 P CB 0.062 31.750 31.700 -0.019 0.000 0.783 13 K N 0.230 120.619 120.400 -0.019 0.000 2.009 13 K HA -0.184 4.136 4.320 0.000 0.000 0.210 13 K C 1.969 178.556 176.600 -0.021 0.000 1.049 13 K CA 1.569 57.844 56.287 -0.019 0.000 0.929 13 K CB -0.522 31.970 32.500 -0.014 0.000 0.714 13 K HN 0.238 nan 8.250 nan 0.000 0.440 14 E N 0.419 120.609 120.200 -0.016 0.000 2.085 14 E HA -0.230 4.120 4.350 0.000 0.000 0.194 14 E C 2.180 178.768 176.600 -0.020 0.000 0.994 14 E CA 1.275 57.666 56.400 -0.014 0.000 0.801 14 E CB -0.008 29.687 29.700 -0.009 0.000 0.743 14 E HN 0.405 nan 8.360 nan 0.000 0.453 15 Q N -0.048 119.736 119.800 -0.026 0.000 2.123 15 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 15 Q C 2.230 178.195 176.000 -0.059 0.000 0.966 15 Q CA 0.993 56.775 55.803 -0.036 0.000 0.845 15 Q CB -0.097 28.620 28.738 -0.035 0.000 0.907 15 Q HN 0.210 nan 8.270 nan 0.000 0.439 16 A N 1.210 123.995 122.820 -0.059 0.000 1.883 16 A HA -0.202 4.118 4.320 0.000 0.000 0.217 16 A C 2.033 179.575 177.584 -0.071 0.000 1.186 16 A CA 1.254 53.245 52.037 -0.076 0.000 0.624 16 A CB -0.666 18.299 19.000 -0.057 0.000 0.822 16 A HN 0.281 nan 8.150 nan 0.000 0.444 17 I N -0.498 120.046 120.570 -0.043 0.000 2.090 17 I HA -0.202 3.968 4.170 0.000 0.000 0.236 17 I C 2.832 178.934 176.117 -0.024 0.000 1.064 17 I CA 1.197 62.481 61.300 -0.028 0.000 1.324 17 I CB -1.121 36.870 38.000 -0.015 0.000 1.044 17 I HN 0.387 nan 8.210 nan 0.000 0.399 18 G N 1.434 110.223 108.800 -0.017 0.000 2.649 18 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 18 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 18 G C 1.607 176.502 174.900 -0.007 0.000 1.189 18 G CA 1.422 46.522 45.100 -0.001 0.000 0.777 18 G HN 0.244 nan 8.290 nan 0.000 0.602 19 L N 1.081 122.261 121.223 -0.072 0.000 1.956 19 L HA -0.094 4.246 4.340 0.000 0.000 0.216 19 L C 3.125 179.873 176.870 -0.203 0.000 1.073 19 L CA 2.703 57.430 54.840 -0.188 0.000 0.762 19 L CB -1.054 40.806 42.059 -0.331 0.000 0.889 19 L HN 0.257 nan 8.230 nan 0.000 0.433 20 S N -1.071 114.526 115.700 -0.172 0.000 2.368 20 S HA -0.231 4.239 4.470 0.000 0.000 0.226 20 S C 2.006 176.633 174.600 0.046 0.000 1.044 20 S CA 1.639 59.795 58.200 -0.073 0.000 1.062 20 S CB -0.724 62.447 63.200 -0.048 0.000 0.931 20 S HN 0.357 nan 8.310 nan 0.000 0.440 21 V N 1.542 121.484 119.914 0.045 0.000 2.392 21 V HA -0.206 3.914 4.120 0.000 0.000 0.249 21 V C 2.497 178.687 176.094 0.160 0.000 1.059 21 V CA 2.170 64.521 62.300 0.085 0.000 1.051 21 V CB -1.255 30.603 31.823 0.057 0.000 0.658 21 V HN 0.537 nan 8.190 nan 0.000 0.455 22 T N -0.526 114.147 114.554 0.197 0.000 2.812 22 T HA -0.079 4.271 4.350 0.000 0.000 0.264 22 T C 1.686 176.673 174.700 0.477 0.000 1.042 22 T CA 1.398 63.691 62.100 0.321 0.000 1.140 22 T CB -0.353 68.697 68.868 0.303 0.000 0.870 22 T HN 0.404 nan 8.240 nan 0.000 0.445 23 F N 1.021 121.024 119.950 0.088 0.000 2.095 23 F HA -0.049 4.478 4.527 0.000 0.000 0.298 23 F C 2.146 178.028 175.800 0.138 0.000 1.104 23 F CA 0.656 58.696 58.000 0.066 0.000 1.232 23 F CB -0.330 38.678 39.000 0.013 0.000 0.987 23 F HN 0.070 nan 8.300 nan 0.000 0.475 24 L N -0.277 121.128 121.223 0.303 0.000 2.141 24 L HA -0.201 4.139 4.340 0.000 0.000 0.209 24 L C 2.623 179.602 176.870 0.181 0.000 1.094 24 L CA 1.334 56.293 54.840 0.200 0.000 0.763 24 L CB -0.844 41.298 42.059 0.137 0.000 0.908 24 L HN 0.192 nan 8.230 nan 0.000 0.437 25 S N -0.416 115.408 115.700 0.205 0.000 2.419 25 S HA -0.136 4.334 4.470 0.000 0.000 0.233 25 S C 1.772 176.438 174.600 0.110 0.000 1.016 25 S CA 0.951 59.228 58.200 0.127 0.000 0.974 25 S CB -0.515 62.745 63.200 0.100 0.000 0.786 25 S HN 0.314 nan 8.310 nan 0.000 0.492 26 F N 1.232 121.199 119.950 0.028 0.000 2.317 26 F HA 0.410 4.937 4.527 0.000 0.000 0.293 26 F C 2.052 177.860 175.800 0.014 0.000 1.085 26 F CA 0.369 58.369 58.000 0.001 0.000 1.390 26 F CB -0.207 38.762 39.000 -0.052 0.000 1.077 26 F HN 0.139 nan 8.300 nan 0.000 0.517 27 L N -0.807 120.555 121.223 0.232 0.000 2.131 27 L HA -0.122 4.218 4.340 0.000 0.000 0.206 27 L C 2.156 179.114 176.870 0.147 0.000 1.087 27 L CA 0.860 55.795 54.840 0.158 0.000 0.767 27 L CB -0.577 41.558 42.059 0.127 0.000 0.917 27 L HN 0.145 nan 8.230 nan 0.000 0.441 28 L N -0.409 120.894 121.223 0.135 0.000 2.068 28 L HA -0.056 4.284 4.340 0.000 0.000 0.204 28 L C -0.094 176.872 176.870 0.160 0.000 1.076 28 L CA 1.048 55.965 54.840 0.128 0.000 0.753 28 L CB -1.551 40.560 42.059 0.087 0.000 0.910 28 L HN 0.195 nan 8.230 nan 0.000 0.439 29 P HA -0.136 nan 4.420 nan 0.000 0.215 29 P C 1.470 178.910 177.300 0.233 0.000 1.157 29 P CA 1.664 64.848 63.100 0.140 0.000 0.863 29 P CB 0.028 31.757 31.700 0.049 0.000 0.787 30 A N -0.112 122.816 122.820 0.180 0.000 1.898 30 A HA -0.048 4.272 4.320 0.000 0.000 0.216 30 A C 2.505 180.218 177.584 0.215 0.000 1.181 30 A CA 1.996 54.141 52.037 0.180 0.000 0.620 30 A CB -1.929 17.154 19.000 0.137 0.000 0.819 30 A HN 0.254 nan 8.150 nan 0.000 0.442 31 G N -1.280 107.647 108.800 0.211 0.000 2.476 31 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 31 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 31 G C 1.403 176.488 174.900 0.310 0.000 1.164 31 G CA 1.219 46.453 45.100 0.223 0.000 0.768 31 G HN 0.696 nan 8.290 nan 0.000 0.560 32 W N 1.019 122.417 121.300 0.164 0.000 2.332 32 W HA -0.168 4.492 4.660 -0.000 0.000 0.321 32 W C 2.654 179.396 176.519 0.371 0.000 1.219 32 W CA 2.380 59.864 57.345 0.232 0.000 1.277 32 W CB -0.570 28.946 29.460 0.094 0.000 1.161 32 W HN 0.051 nan 8.180 nan 0.000 0.476 33 V N 0.759 120.953 119.914 0.466 0.000 2.282 33 V HA -0.340 3.780 4.120 0.000 0.000 0.249 33 V C 2.257 178.483 176.094 0.220 0.000 1.057 33 V CA 1.864 64.365 62.300 0.336 0.000 1.032 33 V CB -1.253 30.782 31.823 0.353 0.000 0.645 33 V HN 0.185 nan 8.190 nan 0.000 0.447 34 L N -1.208 120.127 121.223 0.187 0.000 2.141 34 L HA -0.126 4.214 4.340 0.000 0.000 0.209 34 L C 2.226 179.109 176.870 0.022 0.000 1.094 34 L CA 1.779 56.681 54.840 0.102 0.000 0.763 34 L CB -1.287 40.835 42.059 0.105 0.000 0.908 34 L HN 0.515 nan 8.230 nan 0.000 0.437 35 Y N -0.493 119.754 120.300 -0.089 0.000 2.242 35 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 35 Y C 2.194 177.810 175.900 -0.473 0.000 1.137 35 Y CA 1.741 59.702 58.100 -0.231 0.000 1.181 35 Y CB -0.068 38.276 38.460 -0.194 0.000 0.989 35 Y HN 0.331 nan 8.280 nan 0.000 0.527 36 H N -0.389 118.494 119.070 -0.312 0.000 2.539 36 H HA 0.105 4.661 4.556 0.000 0.000 0.269 36 H C 1.984 176.714 175.328 -0.998 0.000 0.980 36 H CA 0.331 55.970 56.048 -0.681 0.000 1.152 36 H CB -0.005 29.160 29.762 -0.996 0.000 1.407 36 H HN 0.335 nan 8.280 nan 0.000 0.564 37 L N 0.239 121.161 121.223 -0.502 0.000 2.064 37 L HA -0.299 4.041 4.340 0.000 0.000 0.216 37 L C 1.717 178.399 176.870 -0.313 0.000 1.077 37 L CA 1.640 56.291 54.840 -0.316 0.000 0.766 37 L CB -0.136 41.858 42.059 -0.110 0.000 0.890 37 L HN 0.352 nan 8.230 nan 0.000 0.435 38 D N -0.664 119.545 120.400 -0.320 0.000 2.224 38 D HA -0.124 4.516 4.640 0.000 0.000 0.205 38 D C 1.854 178.031 176.300 -0.205 0.000 0.965 38 D CA 0.607 54.475 54.000 -0.221 0.000 0.852 38 D CB -0.035 40.638 40.800 -0.211 0.000 0.947 38 D HN 0.308 nan 8.370 nan 0.000 0.494 39 N N -0.498 118.010 118.700 -0.320 0.000 2.244 39 N HA -0.152 4.588 4.740 0.000 0.000 0.183 39 N C 1.658 177.122 175.510 -0.078 0.000 1.016 39 N CA 0.821 53.737 53.050 -0.223 0.000 0.866 39 N CB -0.499 37.826 38.487 -0.270 0.000 0.980 39 N HN 0.494 nan 8.380 nan 0.000 0.430 40 Y N 1.248 121.532 120.300 -0.027 0.000 2.243 40 Y HA 0.022 4.572 4.550 0.000 0.000 0.293 40 Y C 2.299 178.192 175.900 -0.012 0.000 1.124 40 Y CA 0.313 58.403 58.100 -0.016 0.000 1.159 40 Y CB -0.009 38.440 38.460 -0.018 0.000 1.008 40 Y HN -0.066 nan 8.280 nan 0.000 0.527 41 K N 0.750 121.219 120.400 0.114 0.000 1.971 41 K HA -0.196 4.124 4.320 0.000 0.000 0.221 41 K C 0.939 177.566 176.600 0.044 0.000 1.050 41 K CA 1.413 57.738 56.287 0.063 0.000 0.967 41 K CB -0.184 32.327 32.500 0.019 0.000 0.733 41 K HN -0.187 nan 8.250 nan 0.000 0.445 42 K N 1.345 121.758 120.400 0.021 0.000 2.244 42 K HA 0.218 4.538 4.320 0.000 0.000 0.263 42 K C -1.424 175.193 176.600 0.028 0.000 1.103 42 K CA 0.034 56.333 56.287 0.019 0.000 0.966 42 K CB 0.623 33.126 32.500 0.004 0.000 1.429 42 K HN 0.119 nan 8.250 nan 0.000 0.434 43 S N 0.000 115.728 115.700 0.047 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.234 58.200 0.056 0.000 1.107 43 S CB 0.000 63.251 63.200 0.085 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517