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 2eim_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 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.301 61.300 0.001 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.877 118.432 114.554 0.001 0.000 2.863 2 T HA 0.962 5.312 4.350 -0.000 0.000 0.285 2 T C -0.765 173.935 174.700 0.001 0.000 1.009 2 T CA -0.088 62.013 62.100 0.001 0.000 0.989 2 T CB 1.904 70.772 68.868 0.001 0.000 1.004 2 T HN 1.085 nan 8.240 nan 0.000 0.455 3 A N 2.689 125.510 122.820 0.001 0.000 2.594 3 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 3 A C -0.633 176.951 177.584 0.000 0.000 1.105 3 A CA -1.211 50.827 52.037 0.001 0.000 0.694 3 A CB 1.310 20.310 19.000 0.001 0.000 1.291 3 A HN 0.922 nan 8.150 nan 0.000 0.410 4 K N 0.764 121.165 120.400 0.000 0.000 2.168 4 K HA 0.456 4.776 4.320 -0.000 0.000 0.258 4 K C -2.301 174.299 176.600 -0.000 0.000 1.010 4 K CA -1.165 55.122 56.287 0.000 0.000 0.929 4 K CB -0.227 32.273 32.500 0.000 0.000 0.998 4 K HN 0.446 nan 8.250 nan 0.000 0.479 5 P HA -0.013 nan 4.420 nan 0.000 0.269 5 P C -1.010 176.290 177.300 -0.001 0.000 1.215 5 P CA -0.215 62.885 63.100 -0.001 0.000 0.780 5 P CB 0.379 32.078 31.700 -0.001 0.000 0.898 6 A N 2.702 125.522 122.820 -0.001 0.000 2.573 6 A HA -0.099 4.221 4.320 -0.000 0.000 0.250 6 A C 1.430 179.013 177.584 -0.001 0.000 1.049 6 A CA 0.408 52.444 52.037 -0.001 0.000 0.767 6 A CB -0.259 18.740 19.000 -0.002 0.000 0.965 6 A HN 0.537 nan 8.150 nan 0.000 0.514 7 K N 1.130 121.530 120.400 -0.000 0.000 2.097 7 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 7 K C 0.595 177.195 176.600 -0.000 0.000 1.049 7 K CA 1.819 58.106 56.287 -0.000 0.000 0.933 7 K CB -0.106 32.395 32.500 0.001 0.000 0.717 7 K HN 0.904 nan 8.250 nan 0.000 0.442 8 T N 0.445 114.999 114.554 -0.000 0.000 3.327 8 T HA 0.324 4.674 4.350 -0.000 0.000 0.373 8 T C -2.783 171.916 174.700 -0.002 0.000 1.589 8 T CA -1.970 60.130 62.100 -0.001 0.000 1.497 8 T CB 0.948 69.816 68.868 -0.000 0.000 1.032 8 T HN -0.176 nan 8.240 nan 0.000 0.640 9 P HA 0.125 nan 4.420 nan 0.000 0.260 9 P C -0.198 177.099 177.300 -0.005 0.000 1.172 9 P CA 0.242 63.340 63.100 -0.004 0.000 0.760 9 P CB 0.228 31.926 31.700 -0.004 0.000 0.773 10 T N 2.034 116.584 114.554 -0.006 0.000 2.781 10 T HA 0.306 4.656 4.350 -0.000 0.000 0.305 10 T C 0.554 175.248 174.700 -0.010 0.000 1.001 10 T CA -0.607 61.489 62.100 -0.007 0.000 0.950 10 T CB 0.102 68.966 68.868 -0.008 0.000 0.955 10 T HN 0.451 nan 8.240 nan 0.000 0.471 11 S N 4.057 119.751 115.700 -0.010 0.000 2.596 11 S HA 0.190 4.660 4.470 -0.000 0.000 0.260 11 S C -1.617 172.974 174.600 -0.016 0.000 1.336 11 S CA -0.974 57.219 58.200 -0.012 0.000 0.993 11 S CB 0.602 63.796 63.200 -0.010 0.000 0.923 11 S HN 0.229 nan 8.310 nan 0.000 0.567 12 P HA -0.087 nan 4.420 nan 0.000 0.215 12 P C 1.612 178.897 177.300 -0.026 0.000 1.157 12 P CA 1.163 64.249 63.100 -0.023 0.000 0.868 12 P CB 0.036 31.723 31.700 -0.021 0.000 0.788 13 K N 0.139 120.526 120.400 -0.021 0.000 2.063 13 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 13 K C 1.899 178.486 176.600 -0.022 0.000 1.048 13 K CA 1.581 57.855 56.287 -0.021 0.000 0.928 13 K CB -0.369 32.121 32.500 -0.015 0.000 0.713 13 K HN 0.256 nan 8.250 nan 0.000 0.442 14 E N 0.130 120.319 120.200 -0.019 0.000 2.204 14 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 14 E C 2.067 178.653 176.600 -0.024 0.000 0.990 14 E CA 0.936 57.325 56.400 -0.017 0.000 0.821 14 E CB 0.058 29.751 29.700 -0.012 0.000 0.750 14 E HN 0.426 nan 8.360 nan 0.000 0.477 15 Q N 0.043 119.824 119.800 -0.031 0.000 2.212 15 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 15 Q C 2.201 178.162 176.000 -0.065 0.000 0.950 15 Q CA 0.834 56.611 55.803 -0.043 0.000 0.863 15 Q CB 0.032 28.744 28.738 -0.044 0.000 0.944 15 Q HN 0.187 nan 8.270 nan 0.000 0.465 16 A N 1.154 123.936 122.820 -0.063 0.000 1.902 16 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 16 A C 2.031 179.572 177.584 -0.071 0.000 1.181 16 A CA 1.087 53.077 52.037 -0.079 0.000 0.623 16 A CB -0.572 18.393 19.000 -0.058 0.000 0.818 16 A HN 0.269 nan 8.150 nan 0.000 0.443 17 I N -0.474 120.069 120.570 -0.044 0.000 2.113 17 I HA -0.202 3.968 4.170 -0.000 0.000 0.238 17 I C 2.783 178.885 176.117 -0.024 0.000 1.070 17 I CA 1.232 62.516 61.300 -0.027 0.000 1.332 17 I CB -0.754 37.237 38.000 -0.016 0.000 1.044 17 I HN 0.401 nan 8.210 nan 0.000 0.402 18 G N 0.946 109.732 108.800 -0.024 0.000 2.446 18 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 18 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 18 G C 1.631 176.517 174.900 -0.023 0.000 1.168 18 G CA 0.893 45.986 45.100 -0.011 0.000 0.771 18 G HN 0.234 nan 8.290 nan 0.000 0.551 19 L N 1.066 122.237 121.223 -0.087 0.000 1.955 19 L HA -0.040 4.300 4.340 -0.000 0.000 0.213 19 L C 3.009 179.765 176.870 -0.190 0.000 1.072 19 L CA 2.582 57.303 54.840 -0.198 0.000 0.755 19 L CB -0.962 40.903 42.059 -0.324 0.000 0.888 19 L HN 0.197 nan 8.230 nan 0.000 0.432 20 S N -0.989 114.617 115.700 -0.156 0.000 2.393 20 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 20 S C 1.931 176.572 174.600 0.068 0.000 1.064 20 S CA 1.805 59.974 58.200 -0.053 0.000 1.088 20 S CB -0.677 62.506 63.200 -0.028 0.000 0.939 20 S HN 0.372 nan 8.310 nan 0.000 0.448 21 V N 1.002 120.951 119.914 0.058 0.000 2.307 21 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 21 V C 2.511 178.708 176.094 0.171 0.000 1.045 21 V CA 2.142 64.500 62.300 0.096 0.000 1.024 21 V CB -1.265 30.595 31.823 0.061 0.000 0.651 21 V HN 0.516 nan 8.190 nan 0.000 0.449 22 T N -0.179 114.491 114.554 0.192 0.000 2.720 22 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 22 T C 1.685 176.662 174.700 0.462 0.000 1.037 22 T CA 1.786 64.071 62.100 0.308 0.000 1.144 22 T CB -0.416 68.606 68.868 0.256 0.000 0.864 22 T HN 0.397 nan 8.240 nan 0.000 0.444 23 F N 0.866 120.868 119.950 0.087 0.000 2.069 23 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 23 F C 2.193 178.086 175.800 0.154 0.000 1.113 23 F CA 0.737 58.779 58.000 0.070 0.000 1.214 23 F CB -0.313 38.698 39.000 0.017 0.000 0.978 23 F HN 0.064 nan 8.300 nan 0.000 0.474 24 L N -0.220 121.185 121.223 0.303 0.000 2.191 24 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 24 L C 2.565 179.540 176.870 0.176 0.000 1.103 24 L CA 1.353 56.311 54.840 0.196 0.000 0.769 24 L CB -0.804 41.339 42.059 0.140 0.000 0.908 24 L HN 0.212 nan 8.230 nan 0.000 0.438 25 S N -0.669 115.161 115.700 0.216 0.000 2.447 25 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 25 S C 1.683 176.307 174.600 0.040 0.000 1.006 25 S CA 0.751 59.023 58.200 0.121 0.000 0.957 25 S CB -0.335 62.933 63.200 0.114 0.000 0.773 25 S HN 0.322 nan 8.310 nan 0.000 0.507 26 F N 1.080 121.044 119.950 0.023 0.000 2.383 26 F HA 0.443 4.970 4.527 0.000 0.000 0.287 26 F C 2.075 177.875 175.800 0.001 0.000 1.069 26 F CA 0.249 58.246 58.000 -0.005 0.000 1.402 26 F CB -0.264 38.702 39.000 -0.058 0.000 1.116 26 F HN 0.122 nan 8.300 nan 0.000 0.549 27 L N -0.528 120.819 121.223 0.208 0.000 2.109 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 27 L C 2.231 179.173 176.870 0.120 0.000 1.086 27 L CA 0.873 55.790 54.840 0.128 0.000 0.760 27 L CB -0.639 41.476 42.059 0.093 0.000 0.910 27 L HN 0.171 nan 8.230 nan 0.000 0.437 28 L N -0.222 121.069 121.223 0.115 0.000 2.005 28 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 28 L C 0.048 177.009 176.870 0.152 0.000 1.072 28 L CA 1.445 56.354 54.840 0.115 0.000 0.744 28 L CB -1.854 40.253 42.059 0.080 0.000 0.895 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 P HA -0.157 nan 4.420 nan 0.000 0.213 29 P C 1.571 179.004 177.300 0.222 0.000 1.170 29 P CA 1.782 64.961 63.100 0.132 0.000 0.898 29 P CB -0.037 31.688 31.700 0.041 0.000 0.787 30 A N -0.157 122.757 122.820 0.157 0.000 1.917 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 30 A C 2.514 180.217 177.584 0.199 0.000 1.182 30 A CA 2.359 54.490 52.037 0.158 0.000 0.633 30 A CB -1.992 17.077 19.000 0.115 0.000 0.819 30 A HN 0.294 nan 8.150 nan 0.000 0.448 31 G N -1.796 107.123 108.800 0.198 0.000 2.446 31 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 31 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 31 G C 1.407 176.493 174.900 0.310 0.000 1.168 31 G CA 1.125 46.348 45.100 0.204 0.000 0.771 31 G HN 0.709 nan 8.290 nan 0.000 0.551 32 W N 1.055 122.463 121.300 0.181 0.000 2.354 32 W HA -0.115 4.545 4.660 -0.000 0.000 0.315 32 W C 2.574 179.339 176.519 0.410 0.000 1.206 32 W CA 2.055 59.581 57.345 0.302 0.000 1.290 32 W CB -0.453 29.128 29.460 0.202 0.000 1.152 32 W HN 0.040 nan 8.180 nan 0.000 0.489 33 V N 0.912 121.128 119.914 0.503 0.000 2.252 33 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 33 V C 2.275 178.497 176.094 0.213 0.000 1.056 33 V CA 1.951 64.464 62.300 0.355 0.000 1.022 33 V CB -1.339 30.688 31.823 0.339 0.000 0.641 33 V HN 0.179 nan 8.190 nan 0.000 0.445 34 L N -1.126 120.201 121.223 0.174 0.000 2.131 34 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 34 L C 2.260 179.130 176.870 -0.001 0.000 1.092 34 L CA 1.862 56.754 54.840 0.087 0.000 0.759 34 L CB -1.105 41.014 42.059 0.100 0.000 0.903 34 L HN 0.527 nan 8.230 nan 0.000 0.435 35 Y N -0.320 119.919 120.300 -0.102 0.000 2.242 35 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 35 Y C 2.007 177.624 175.900 -0.471 0.000 1.137 35 Y CA 1.703 59.657 58.100 -0.245 0.000 1.181 35 Y CB -0.326 37.995 38.460 -0.231 0.000 0.989 35 Y HN 0.351 nan 8.280 nan 0.000 0.527 36 H N -0.024 118.651 119.070 -0.659 0.000 2.538 36 H HA 0.138 4.694 4.556 -0.000 0.000 0.286 36 H C 1.962 176.551 175.328 -1.230 0.000 1.035 36 H CA 0.183 55.614 56.048 -1.030 0.000 1.169 36 H CB -0.157 28.860 29.762 -1.242 0.000 1.417 36 H HN 0.352 nan 8.280 nan 0.000 0.567 37 L N -0.017 120.841 121.223 -0.609 0.000 2.043 37 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 37 L C 1.641 178.313 176.870 -0.330 0.000 1.075 37 L CA 1.634 56.261 54.840 -0.355 0.000 0.752 37 L CB -0.048 41.921 42.059 -0.149 0.000 0.891 37 L HN 0.348 nan 8.230 nan 0.000 0.432 38 D N -0.455 119.737 120.400 -0.347 0.000 2.219 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 38 D C 1.751 177.908 176.300 -0.238 0.000 0.970 38 D CA 0.712 54.566 54.000 -0.243 0.000 0.851 38 D CB -0.031 40.633 40.800 -0.228 0.000 0.943 38 D HN 0.282 nan 8.370 nan 0.000 0.488 39 N N -1.000 117.472 118.700 -0.381 0.000 2.381 39 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 39 N C 1.212 176.653 175.510 -0.115 0.000 1.025 39 N CA 0.742 53.619 53.050 -0.288 0.000 0.888 39 N CB -0.187 38.074 38.487 -0.376 0.000 0.965 39 N HN 0.473 nan 8.380 nan 0.000 0.438 40 Y N 0.687 120.942 120.300 -0.074 0.000 2.301 40 Y HA 0.144 4.694 4.550 -0.000 0.000 0.295 40 Y C 2.055 177.930 175.900 -0.041 0.000 1.126 40 Y CA -0.055 58.013 58.100 -0.053 0.000 1.154 40 Y CB 0.072 38.498 38.460 -0.056 0.000 1.075 40 Y HN -0.137 nan 8.280 nan 0.000 0.534 41 K N 0.737 121.194 120.400 0.095 0.000 2.015 41 K HA -0.235 4.085 4.320 -0.000 0.000 0.220 41 K C 0.770 177.385 176.600 0.025 0.000 1.055 41 K CA 1.687 57.997 56.287 0.039 0.000 0.951 41 K CB -0.150 32.346 32.500 -0.007 0.000 0.725 41 K HN -0.147 nan 8.250 nan 0.000 0.449 42 K N 0.902 121.305 120.400 0.006 0.000 2.478 42 K HA 0.273 4.593 4.320 -0.000 0.000 0.236 42 K C -1.598 175.008 176.600 0.010 0.000 1.021 42 K CA -0.176 56.113 56.287 0.004 0.000 1.010 42 K CB 1.305 33.799 32.500 -0.010 0.000 1.331 42 K HN 0.059 nan 8.250 nan 0.000 0.470 43 S N 0.000 115.717 115.700 0.028 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.221 58.200 0.035 0.000 1.107 43 S CB 0.000 63.237 63.200 0.061 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517