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 1ce0_1_B DATA FIRST_RESID 1 DATA SEQUENCE RLLQRIKQQE DKLEETLSKI YHLENEIARV KKLLGE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 L N 2.334 123.556 121.223 -0.001 0.000 2.079 2 L HA -0.102 4.238 4.340 0.000 0.000 0.210 2 L C 2.419 179.288 176.870 -0.001 0.000 1.081 2 L CA 1.533 56.372 54.840 -0.001 0.000 0.752 2 L CB -0.697 41.361 42.059 -0.001 0.000 0.896 2 L HN 0.306 nan 8.230 nan 0.000 0.433 3 L N -0.618 120.604 121.223 -0.001 0.000 2.046 3 L HA -0.247 4.093 4.340 0.000 0.000 0.208 3 L C 2.861 179.730 176.870 -0.001 0.000 1.077 3 L CA 2.296 57.136 54.840 -0.001 0.000 0.747 3 L CB -1.505 40.553 42.059 -0.001 0.000 0.896 3 L HN 0.496 nan 8.230 nan 0.000 0.432 4 Q N -0.441 119.358 119.800 -0.002 0.000 2.083 4 Q HA -0.202 4.138 4.340 0.000 0.000 0.198 4 Q C 2.336 178.334 176.000 -0.003 0.000 0.969 4 Q CA 1.427 57.229 55.803 -0.002 0.000 0.838 4 Q CB -0.678 28.059 28.738 -0.002 0.000 0.900 4 Q HN 0.438 nan 8.270 nan 0.000 0.436 5 R N -0.310 120.189 120.500 -0.003 0.000 2.091 5 R HA -0.036 4.304 4.340 0.000 0.000 0.238 5 R C 2.303 178.601 176.300 -0.003 0.000 1.136 5 R CA 1.527 57.625 56.100 -0.003 0.000 0.959 5 R CB -0.347 29.951 30.300 -0.003 0.000 0.856 5 R HN 0.494 nan 8.270 nan 0.000 0.437 6 I N 0.885 121.454 120.570 -0.003 0.000 2.315 6 I HA -0.246 3.924 4.170 0.000 0.000 0.248 6 I C 2.302 178.418 176.117 -0.003 0.000 1.117 6 I CA 1.274 62.572 61.300 -0.003 0.000 1.404 6 I CB -0.581 37.418 38.000 -0.002 0.000 1.071 6 I HN 0.100 nan 8.210 nan 0.000 0.419 7 K N 1.291 121.689 120.400 -0.003 0.000 2.097 7 K HA -0.204 4.116 4.320 0.000 0.000 0.205 7 K C 2.177 178.774 176.600 -0.004 0.000 1.050 7 K CA 1.372 57.657 56.287 -0.002 0.000 0.938 7 K CB -0.315 32.184 32.500 -0.002 0.000 0.718 7 K HN 0.243 nan 8.250 nan 0.000 0.442 8 Q N -0.230 119.567 119.800 -0.004 0.000 2.119 8 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 8 Q C 1.739 177.735 176.000 -0.008 0.000 0.972 8 Q CA 1.278 57.077 55.803 -0.006 0.000 0.847 8 Q CB 0.056 28.791 28.738 -0.006 0.000 0.903 8 Q HN 0.383 nan 8.270 nan 0.000 0.433 9 Q N 0.567 120.363 119.800 -0.007 0.000 2.167 9 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 9 Q C 1.654 177.648 176.000 -0.010 0.000 0.970 9 Q CA 1.237 57.035 55.803 -0.009 0.000 0.855 9 Q CB 0.043 28.777 28.738 -0.007 0.000 0.911 9 Q HN 0.526 nan 8.270 nan 0.000 0.438 10 E N 0.241 120.437 120.200 -0.008 0.000 2.152 10 E HA -0.135 4.215 4.350 0.000 0.000 0.192 10 E C 1.357 177.952 176.600 -0.009 0.000 0.983 10 E CA 0.826 57.221 56.400 -0.007 0.000 0.818 10 E CB 0.166 29.864 29.700 -0.003 0.000 0.758 10 E HN 0.272 nan 8.360 nan 0.000 0.467 11 D N 0.475 120.870 120.400 -0.009 0.000 2.123 11 D HA -0.123 4.517 4.640 0.000 0.000 0.200 11 D C 1.828 178.118 176.300 -0.017 0.000 0.976 11 D CA 0.968 54.962 54.000 -0.011 0.000 0.831 11 D CB -0.033 40.762 40.800 -0.008 0.000 0.974 11 D HN -0.070 nan 8.370 nan 0.000 0.469 12 K N 0.510 120.900 120.400 -0.017 0.000 2.097 12 K HA -0.090 4.231 4.320 0.000 0.000 0.206 12 K C 1.859 178.440 176.600 -0.031 0.000 1.049 12 K CA 0.514 56.788 56.287 -0.022 0.000 0.933 12 K CB -0.372 32.117 32.500 -0.018 0.000 0.717 12 K HN 0.002 nan 8.250 nan 0.000 0.442 13 L N 1.024 122.229 121.223 -0.030 0.000 2.093 13 L HA -0.054 4.286 4.340 0.000 0.000 0.208 13 L C 1.731 178.567 176.870 -0.057 0.000 1.085 13 L CA 1.810 56.627 54.840 -0.039 0.000 0.755 13 L CB -0.534 41.508 42.059 -0.028 0.000 0.904 13 L HN 0.201 nan 8.230 nan 0.000 0.435 14 E N 0.064 120.238 120.200 -0.044 0.000 2.106 14 E HA -0.192 4.158 4.350 0.000 0.000 0.192 14 E C 2.077 178.634 176.600 -0.072 0.000 0.984 14 E CA 1.190 57.560 56.400 -0.049 0.000 0.806 14 E CB 0.015 29.704 29.700 -0.018 0.000 0.750 14 E HN 0.654 nan 8.360 nan 0.000 0.458 15 E N -0.264 119.902 120.200 -0.057 0.000 2.152 15 E HA -0.063 4.287 4.350 0.000 0.000 0.192 15 E C 1.913 178.464 176.600 -0.082 0.000 0.983 15 E CA 1.064 57.430 56.400 -0.057 0.000 0.818 15 E CB 0.035 29.713 29.700 -0.038 0.000 0.758 15 E HN 0.096 nan 8.360 nan 0.000 0.467 16 T N 1.247 115.749 114.554 -0.087 0.000 2.821 16 T HA -0.064 4.286 4.350 0.000 0.000 0.267 16 T C 1.871 176.471 174.700 -0.166 0.000 1.046 16 T CA 0.655 62.698 62.100 -0.094 0.000 1.139 16 T CB -0.063 68.762 68.868 -0.072 0.000 0.871 16 T HN 0.080 nan 8.240 nan 0.000 0.454 17 L N 0.553 121.630 121.223 -0.243 0.000 2.093 17 L HA -0.065 4.275 4.340 0.000 0.000 0.208 17 L C 2.849 179.254 176.870 -0.776 0.000 1.085 17 L CA 0.798 55.337 54.840 -0.502 0.000 0.755 17 L CB -0.445 41.327 42.059 -0.479 0.000 0.904 17 L HN 0.252 nan 8.230 nan 0.000 0.435 18 S N -0.207 115.242 115.700 -0.418 0.000 2.370 18 S HA -0.229 4.241 4.470 0.000 0.000 0.226 18 S C 2.009 176.554 174.600 -0.091 0.000 1.033 18 S CA 1.502 59.578 58.200 -0.206 0.000 1.011 18 S CB -0.003 63.162 63.200 -0.057 0.000 0.852 18 S HN 0.298 nan 8.310 nan 0.000 0.457 19 K N 0.220 120.568 120.400 -0.086 0.000 2.032 19 K HA -0.069 4.251 4.320 0.000 0.000 0.209 19 K C 1.981 178.605 176.600 0.040 0.000 1.048 19 K CA 1.740 58.030 56.287 0.005 0.000 0.927 19 K CB -0.342 32.148 32.500 -0.016 0.000 0.712 19 K HN 0.379 nan 8.250 nan 0.000 0.441 20 I N 0.140 120.671 120.570 -0.066 0.000 2.286 20 I HA -0.298 3.872 4.170 0.000 0.000 0.248 20 I C 1.943 178.124 176.117 0.108 0.000 1.115 20 I CA 1.153 62.440 61.300 -0.021 0.000 1.392 20 I CB -0.207 37.740 38.000 -0.088 0.000 1.065 20 I HN 0.143 nan 8.210 nan 0.000 0.418 21 Y N -0.153 120.176 120.300 0.048 0.000 2.181 21 Y HA -0.301 4.249 4.550 0.000 0.000 0.288 21 Y C 2.698 178.633 175.900 0.058 0.000 1.146 21 Y CA 1.463 59.589 58.100 0.043 0.000 1.164 21 Y CB -1.479 37.009 38.460 0.047 0.000 0.982 21 Y HN 0.345 nan 8.280 nan 0.000 0.515 22 H N 0.141 119.309 119.070 0.162 0.000 2.321 22 H HA -0.135 4.422 4.556 0.000 0.000 0.300 22 H C 2.121 177.487 175.328 0.062 0.000 1.087 22 H CA 1.747 57.848 56.048 0.088 0.000 1.319 22 H CB -0.231 29.563 29.762 0.054 0.000 1.379 22 H HN 0.280 nan 8.280 nan 0.000 0.501 23 L N 0.663 121.833 121.223 -0.089 0.000 2.083 23 L HA -0.161 4.179 4.340 0.000 0.000 0.209 23 L C 2.636 179.449 176.870 -0.095 0.000 1.083 23 L CA 1.321 56.075 54.840 -0.144 0.000 0.752 23 L CB -0.414 41.633 42.059 -0.020 0.000 0.899 23 L HN 0.385 nan 8.230 nan 0.000 0.433 24 E N -0.126 120.068 120.200 -0.010 0.000 2.153 24 E HA -0.198 4.152 4.350 0.000 0.000 0.194 24 E C 1.855 178.440 176.600 -0.026 0.000 0.988 24 E CA 0.809 57.213 56.400 0.007 0.000 0.811 24 E CB -0.085 29.656 29.700 0.067 0.000 0.746 24 E HN 0.494 nan 8.360 nan 0.000 0.466 25 N N 0.447 119.120 118.700 -0.046 0.000 2.250 25 N HA -0.112 4.629 4.740 0.000 0.000 0.181 25 N C 1.657 177.109 175.510 -0.096 0.000 1.017 25 N CA 0.645 53.662 53.050 -0.055 0.000 0.866 25 N CB 0.183 38.654 38.487 -0.026 0.000 0.985 25 N HN 0.138 nan 8.380 nan 0.000 0.429 26 E N 1.264 121.353 120.200 -0.185 0.000 2.047 26 E HA -0.077 4.273 4.350 0.000 0.000 0.191 26 E C 2.040 178.586 176.600 -0.090 0.000 0.987 26 E CA 0.344 56.640 56.400 -0.173 0.000 0.799 26 E CB -0.199 29.344 29.700 -0.261 0.000 0.752 26 E HN 0.278 nan 8.360 nan 0.000 0.449 27 I N 1.038 121.562 120.570 -0.075 0.000 2.286 27 I HA -0.209 3.961 4.170 0.000 0.000 0.248 27 I C 2.237 178.335 176.117 -0.031 0.000 1.115 27 I CA 0.969 62.243 61.300 -0.042 0.000 1.392 27 I CB -1.069 36.913 38.000 -0.030 0.000 1.065 27 I HN -0.061 nan 8.210 nan 0.000 0.418 28 A N 1.270 124.070 122.820 -0.032 0.000 1.898 28 A HA -0.192 4.128 4.320 0.000 0.000 0.216 28 A C 2.337 179.909 177.584 -0.021 0.000 1.181 28 A CA 1.173 53.196 52.037 -0.023 0.000 0.620 28 A CB -0.448 18.539 19.000 -0.022 0.000 0.819 28 A HN 0.393 nan 8.150 nan 0.000 0.442 29 R N -0.485 119.999 120.500 -0.026 0.000 2.075 29 R HA -0.044 4.296 4.340 0.000 0.000 0.232 29 R C 1.918 178.208 176.300 -0.016 0.000 1.126 29 R CA 1.424 57.512 56.100 -0.019 0.000 0.963 29 R CB -1.134 29.154 30.300 -0.019 0.000 0.858 29 R HN 0.341 nan 8.270 nan 0.000 0.435 30 V N 1.921 121.823 119.914 -0.020 0.000 2.490 30 V HA -0.206 3.914 4.120 0.000 0.000 0.250 30 V C 2.205 178.292 176.094 -0.012 0.000 1.061 30 V CA 1.732 64.022 62.300 -0.016 0.000 1.064 30 V CB -0.369 31.442 31.823 -0.019 0.000 0.670 30 V HN 0.313 nan 8.190 nan 0.000 0.461 31 K N -0.491 119.902 120.400 -0.013 0.000 2.186 31 K HA -0.074 4.246 4.320 0.000 0.000 0.202 31 K C 2.240 178.835 176.600 -0.008 0.000 1.052 31 K CA 0.745 57.026 56.287 -0.010 0.000 0.965 31 K CB -0.074 32.420 32.500 -0.010 0.000 0.746 31 K HN 0.272 nan 8.250 nan 0.000 0.457 32 K N 1.188 121.583 120.400 -0.009 0.000 2.097 32 K HA -0.077 4.243 4.320 0.000 0.000 0.205 32 K C 2.045 178.642 176.600 -0.006 0.000 1.050 32 K CA 0.686 56.968 56.287 -0.007 0.000 0.938 32 K CB 0.014 32.509 32.500 -0.008 0.000 0.718 32 K HN 0.077 nan 8.250 nan 0.000 0.442 33 L N 0.951 122.170 121.223 -0.006 0.000 1.961 33 L HA -0.202 4.138 4.340 0.000 0.000 0.210 33 L C 1.979 178.846 176.870 -0.004 0.000 1.072 33 L CA 1.404 56.241 54.840 -0.005 0.000 0.749 33 L CB -0.251 41.806 42.059 -0.005 0.000 0.889 33 L HN 0.195 nan 8.230 nan 0.000 0.432 34 L N -0.209 121.011 121.223 -0.005 0.000 2.351 34 L HA -0.144 4.197 4.340 0.000 0.000 0.220 34 L C 1.563 178.430 176.870 -0.004 0.000 1.127 34 L CA 1.024 55.862 54.840 -0.004 0.000 0.786 34 L CB -0.647 41.409 42.059 -0.004 0.000 0.914 34 L HN 0.739 nan 8.230 nan 0.000 0.443 35 G N -0.863 107.934 108.800 -0.004 0.000 2.184 35 G HA2 -0.175 3.786 3.960 0.000 0.000 0.206 35 G HA3 -0.175 3.786 3.960 0.000 0.000 0.206 35 G C 0.137 175.035 174.900 -0.004 0.000 0.995 35 G CA 0.158 45.256 45.100 -0.004 0.000 0.651 35 G HN 0.465 nan 8.290 nan 0.000 0.511 36 E N 0.000 120.197 120.200 -0.004 0.000 2.725 36 E HA 0.000 4.350 4.350 0.000 0.000 0.291 36 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 36 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 36 E HN 0.000 nan 8.360 nan 0.000 0.440