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 2b7y_1_B DATA FIRST_RESID 183 DATA SEQUENCE LTGYTLSEVV PLKDVVPEWV RIGFSATTGA EYATHEVLSW TFLSELT 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 183 L HA 0.000 nan 4.340 nan 0.000 0.249 183 L C 0.000 176.849 176.870 -0.036 0.000 1.165 183 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 183 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 184 T N -0.529 114.008 114.554 -0.028 0.000 2.817 184 T HA 0.765 5.115 4.350 0.000 0.000 0.293 184 T C 0.307 174.937 174.700 -0.115 0.000 0.964 184 T CA 0.429 62.475 62.100 -0.091 0.000 1.085 184 T CB 0.898 69.746 68.868 -0.035 0.000 0.921 184 T HN 0.749 nan 8.240 nan 0.000 0.502 185 G N 3.573 112.192 108.800 -0.302 0.000 2.617 185 G HA2 0.642 4.602 3.960 0.000 0.000 0.306 185 G HA3 0.642 4.602 3.960 0.000 0.000 0.306 185 G C -1.904 172.746 174.900 -0.416 0.000 1.360 185 G CA -0.701 44.270 45.100 -0.214 0.000 0.983 185 G HN 0.710 nan 8.290 nan 0.000 0.496 186 Y N -0.114 120.191 120.300 0.008 0.000 2.485 186 Y HA 0.775 5.325 4.550 -0.000 0.000 0.345 186 Y C 0.524 176.431 175.900 0.011 0.000 0.998 186 Y CA -0.756 57.349 58.100 0.009 0.000 1.059 186 Y CB 3.159 41.624 38.460 0.008 0.000 1.234 186 Y HN 0.594 nan 8.280 nan 0.000 0.461 187 T N 2.875 117.520 114.554 0.151 0.000 2.923 187 T HA 0.701 5.051 4.350 0.000 0.000 0.311 187 T C -2.403 172.341 174.700 0.075 0.000 1.183 187 T CA -0.492 61.659 62.100 0.086 0.000 1.020 187 T CB 1.152 70.046 68.868 0.043 0.000 1.165 187 T HN 0.552 nan 8.240 nan 0.000 0.482 188 L N 3.684 124.941 121.223 0.057 0.000 2.751 188 L HA 0.725 5.065 4.340 0.000 0.000 0.261 188 L C -0.957 175.936 176.870 0.037 0.000 0.927 188 L CA 0.058 54.927 54.840 0.047 0.000 0.968 188 L CB 1.574 43.664 42.059 0.052 0.000 1.432 188 L HN 0.819 nan 8.230 nan 0.000 0.439 189 S N 3.059 118.776 115.700 0.029 0.000 2.697 189 S HA 1.030 5.500 4.470 0.000 0.000 0.289 189 S C -0.971 173.642 174.600 0.020 0.000 1.149 189 S CA -0.369 57.846 58.200 0.025 0.000 0.850 189 S CB 2.687 65.900 63.200 0.021 0.000 1.151 189 S HN 0.838 nan 8.310 nan 0.000 0.491 190 E N -0.554 119.657 120.200 0.018 0.000 2.398 190 E HA 0.367 4.717 4.350 0.000 0.000 0.280 190 E C -1.944 174.664 176.600 0.013 0.000 1.122 190 E CA -0.605 55.804 56.400 0.015 0.000 0.873 190 E CB 1.605 31.315 29.700 0.017 0.000 1.294 190 E HN 0.662 nan 8.360 nan 0.000 0.435 191 V N 1.791 121.712 119.914 0.011 0.000 2.406 191 V HA 0.509 4.629 4.120 0.000 0.000 0.272 191 V C -0.165 175.935 176.094 0.010 0.000 1.043 191 V CA -0.612 61.693 62.300 0.009 0.000 0.915 191 V CB 1.144 32.971 31.823 0.007 0.000 0.988 191 V HN 0.396 nan 8.190 nan 0.000 0.466 192 V N 7.214 127.133 119.914 0.010 0.000 2.419 192 V HA 0.337 4.457 4.120 0.000 0.000 0.287 192 V C -2.157 173.942 176.094 0.008 0.000 1.017 192 V CA -1.398 60.909 62.300 0.011 0.000 0.844 192 V CB 1.875 33.706 31.823 0.014 0.000 1.011 192 V HN 0.797 nan 8.190 nan 0.000 0.429 193 P HA 0.136 nan 4.420 nan 0.000 0.264 193 P C 0.726 178.029 177.300 0.005 0.000 1.537 193 P CA -0.169 62.934 63.100 0.005 0.000 1.189 193 P CB 1.093 32.795 31.700 0.005 0.000 1.687 194 L N 3.096 124.321 121.223 0.004 0.000 2.083 194 L HA -0.135 4.205 4.340 0.000 0.000 0.209 194 L C 2.377 179.248 176.870 0.002 0.000 1.083 194 L CA 1.833 56.676 54.840 0.005 0.000 0.752 194 L CB -0.642 41.419 42.059 0.004 0.000 0.899 194 L HN 0.199 nan 8.230 nan 0.000 0.433 195 K N -0.843 119.556 120.400 -0.002 0.000 2.209 195 K HA -0.153 4.167 4.320 0.000 0.000 0.204 195 K C 0.773 177.375 176.600 0.003 0.000 1.048 195 K CA 1.412 57.698 56.287 -0.003 0.000 0.940 195 K CB 0.059 32.556 32.500 -0.005 0.000 0.729 195 K HN 0.357 nan 8.250 nan 0.000 0.451 196 D N -0.462 119.941 120.400 0.005 0.000 2.349 196 D HA 0.001 4.641 4.640 0.000 0.000 0.214 196 D C 1.124 177.430 176.300 0.009 0.000 1.063 196 D CA 0.297 54.301 54.000 0.007 0.000 0.847 196 D CB 0.902 41.706 40.800 0.006 0.000 0.933 196 D HN -0.005 nan 8.370 nan 0.000 0.513 197 V N -0.232 119.688 119.914 0.010 0.000 3.570 197 V HA 0.153 4.273 4.120 0.000 0.000 0.257 197 V C 0.496 176.599 176.094 0.014 0.000 1.272 197 V CA 0.217 62.524 62.300 0.012 0.000 1.079 197 V CB 1.639 33.468 31.823 0.011 0.000 0.829 197 V HN -0.153 nan 8.190 nan 0.000 0.454 198 V N 0.665 120.588 119.914 0.015 0.000 2.841 198 V HA 0.480 4.600 4.120 0.000 0.000 0.310 198 V C -2.507 173.601 176.094 0.024 0.000 1.090 198 V CA -1.663 60.649 62.300 0.019 0.000 0.930 198 V CB 2.533 34.365 31.823 0.015 0.000 1.014 198 V HN 0.223 nan 8.190 nan 0.000 0.425 199 P HA 0.177 nan 4.420 nan 0.000 0.269 199 P C 0.853 178.191 177.300 0.064 0.000 1.217 199 P CA -0.099 63.040 63.100 0.065 0.000 0.783 199 P CB 0.603 32.357 31.700 0.090 0.000 0.898 200 E N -0.386 119.873 120.200 0.098 0.000 2.130 200 E HA -0.179 4.172 4.350 0.000 0.000 0.196 200 E C -0.347 176.195 176.600 -0.096 0.000 0.998 200 E CA 1.403 57.827 56.400 0.040 0.000 0.806 200 E CB -0.035 29.783 29.700 0.198 0.000 0.738 200 E HN 0.461 nan 8.360 nan 0.000 0.459 201 W N 0.178 121.477 121.300 -0.002 0.000 2.683 201 W HA 0.345 5.006 4.660 0.000 0.000 0.329 201 W C -0.250 176.261 176.519 -0.014 0.000 1.037 201 W CA -0.728 56.613 57.345 -0.008 0.000 1.232 201 W CB 1.109 30.563 29.460 -0.011 0.000 1.390 201 W HN -0.265 nan 8.180 nan 0.000 0.465 202 V N 0.298 120.308 119.914 0.161 0.000 3.145 202 V HA 0.745 4.865 4.120 0.000 0.000 0.311 202 V C -0.624 175.499 176.094 0.049 0.000 1.238 202 V CA -1.773 60.575 62.300 0.081 0.000 1.066 202 V CB 2.206 34.046 31.823 0.028 0.000 1.144 202 V HN 0.505 nan 8.190 nan 0.000 0.465 203 R N 0.955 121.461 120.500 0.010 0.000 2.621 203 R HA 0.688 5.028 4.340 0.000 0.000 0.292 203 R C -0.608 175.660 176.300 -0.054 0.000 0.969 203 R CA -0.658 55.426 56.100 -0.026 0.000 0.887 203 R CB 2.143 32.437 30.300 -0.009 0.000 1.180 203 R HN 0.960 nan 8.270 nan 0.000 0.450 204 I N -1.269 119.240 120.570 -0.101 0.000 2.918 204 I HA 0.908 5.078 4.170 0.000 0.000 0.316 204 I C 0.061 176.143 176.117 -0.057 0.000 1.001 204 I CA -0.457 60.797 61.300 -0.078 0.000 1.142 204 I CB 1.899 39.818 38.000 -0.135 0.000 1.356 204 I HN 0.686 nan 8.210 nan 0.000 0.524 205 G N 2.254 110.924 108.800 -0.217 0.000 2.328 205 G HA2 0.382 4.342 3.960 0.000 0.000 0.299 205 G HA3 0.382 4.342 3.960 0.000 0.000 0.299 205 G C -1.855 172.689 174.900 -0.593 0.000 1.435 205 G CA -0.947 43.872 45.100 -0.468 0.000 0.865 205 G HN 0.635 nan 8.290 nan 0.000 0.601 206 F N 0.902 120.722 119.950 -0.217 0.000 2.508 206 F HA 0.767 5.294 4.527 0.000 0.000 0.325 206 F C 0.735 176.449 175.800 -0.142 0.000 1.090 206 F CA -0.626 57.243 58.000 -0.217 0.000 0.945 206 F CB 2.783 41.592 39.000 -0.319 0.000 1.156 206 F HN 0.642 nan 8.300 nan 0.000 0.463 207 S N 1.658 117.398 115.700 0.067 0.000 2.570 207 S HA 0.967 5.437 4.470 0.000 0.000 0.286 207 S C -1.083 173.467 174.600 -0.083 0.000 1.099 207 S CA -0.682 57.515 58.200 -0.006 0.000 0.913 207 S CB 2.029 65.217 63.200 -0.021 0.000 1.085 207 S HN 1.052 nan 8.310 nan 0.000 0.480 208 A N 1.182 123.922 122.820 -0.133 0.000 2.556 208 A HA 0.930 5.250 4.320 0.000 0.000 0.294 208 A C -0.545 176.920 177.584 -0.197 0.000 1.091 208 A CA -0.783 51.059 52.037 -0.325 0.000 0.704 208 A CB 1.806 20.556 19.000 -0.416 0.000 1.300 208 A HN 0.921 nan 8.150 nan 0.000 0.406 209 T N 0.795 115.213 114.554 -0.227 0.000 2.982 209 T HA 0.720 5.070 4.350 0.000 0.000 0.321 209 T C -0.766 173.961 174.700 0.046 0.000 1.229 209 T CA 0.179 62.245 62.100 -0.056 0.000 1.044 209 T CB 1.741 70.573 68.868 -0.059 0.000 1.184 209 T HN 1.448 nan 8.240 nan 0.000 0.477 210 T N -0.203 114.401 114.554 0.083 0.000 2.906 210 T HA 0.863 5.213 4.350 0.000 0.000 0.295 210 T C 0.399 175.150 174.700 0.084 0.000 1.061 210 T CA -0.291 61.885 62.100 0.127 0.000 1.000 210 T CB 2.068 71.052 68.868 0.192 0.000 1.103 210 T HN 0.702 nan 8.240 nan 0.000 0.486 211 G N 0.348 109.204 108.800 0.093 0.000 3.387 211 G HA2 0.595 4.555 3.960 0.000 0.000 0.194 211 G HA3 0.595 4.555 3.960 0.000 0.000 0.194 211 G C 1.282 176.236 174.900 0.090 0.000 1.417 211 G CA 0.006 45.146 45.100 0.067 0.000 0.777 211 G HN 1.026 nan 8.290 nan 0.000 0.721 212 A N -0.393 122.474 122.820 0.079 0.000 1.858 212 A HA 0.149 4.469 4.320 0.000 0.000 0.216 212 A C 1.169 178.850 177.584 0.161 0.000 1.190 212 A CA 1.242 53.334 52.037 0.091 0.000 0.617 212 A CB -0.470 18.565 19.000 0.058 0.000 0.827 212 A HN 0.412 nan 8.150 nan 0.000 0.443 213 E N -0.878 119.396 120.200 0.124 0.000 2.283 213 E HA 0.508 4.858 4.350 0.000 0.000 0.271 213 E C -0.956 175.744 176.600 0.167 0.000 1.031 213 E CA -0.292 56.162 56.400 0.090 0.000 0.868 213 E CB 0.898 30.589 29.700 -0.015 0.000 1.094 213 E HN 0.609 nan 8.360 nan 0.000 0.401 214 Y N -1.451 118.852 120.300 0.004 0.000 2.790 214 Y HA 0.865 5.415 4.550 0.000 0.000 0.323 214 Y C -0.758 175.127 175.900 -0.025 0.000 1.230 214 Y CA -1.282 56.824 58.100 0.010 0.000 1.121 214 Y CB 1.223 39.686 38.460 0.005 0.000 1.328 214 Y HN 0.578 nan 8.280 nan 0.000 0.514 215 A N -0.180 122.667 122.820 0.046 0.000 2.550 215 A HA 0.500 4.820 4.320 0.000 0.000 0.295 215 A C -1.255 176.181 177.584 -0.246 0.000 1.001 215 A CA -0.712 51.236 52.037 -0.148 0.000 0.660 215 A CB 0.358 19.192 19.000 -0.276 0.000 1.308 215 A HN 0.755 nan 8.150 nan 0.000 0.426 216 T N 2.694 117.117 114.554 -0.219 0.000 2.901 216 T HA 0.472 4.822 4.350 0.000 0.000 0.301 216 T C -0.518 173.955 174.700 -0.379 0.000 1.012 216 T CA 0.469 62.455 62.100 -0.190 0.000 1.135 216 T CB -0.212 68.607 68.868 -0.081 0.000 0.936 216 T HN 0.444 nan 8.240 nan 0.000 0.539 217 H N 3.245 122.301 119.070 -0.024 0.000 2.708 217 H HA 0.418 4.974 4.556 0.000 0.000 0.320 217 H C -0.223 175.057 175.328 -0.079 0.000 0.991 217 H CA -0.456 55.557 56.048 -0.058 0.000 1.243 217 H CB 1.322 31.049 29.762 -0.059 0.000 1.446 217 H HN 0.630 nan 8.280 nan 0.000 0.502 218 E N 1.856 122.051 120.200 -0.009 0.000 2.256 218 E HA 0.479 4.829 4.350 0.000 0.000 0.267 218 E C -0.811 175.706 176.600 -0.139 0.000 0.892 218 E CA -1.007 55.357 56.400 -0.061 0.000 0.775 218 E CB 3.200 32.871 29.700 -0.049 0.000 1.207 218 E HN 0.170 nan 8.360 nan 0.000 0.420 219 V N 3.770 123.567 119.914 -0.196 0.000 2.555 219 V HA 0.224 4.344 4.120 0.000 0.000 0.302 219 V C 0.681 176.683 176.094 -0.153 0.000 1.038 219 V CA -0.369 61.743 62.300 -0.313 0.000 0.887 219 V CB 1.481 32.955 31.823 -0.581 0.000 0.991 219 V HN 0.693 nan 8.190 nan 0.000 0.434 220 L N 2.564 123.724 121.223 -0.105 0.000 2.316 220 L HA 0.306 4.646 4.340 0.000 0.000 0.207 220 L C 0.759 177.650 176.870 0.035 0.000 1.070 220 L CA 0.572 55.398 54.840 -0.023 0.000 0.820 220 L CB 0.463 42.514 42.059 -0.014 0.000 0.992 220 L HN 0.812 nan 8.230 nan 0.000 0.466 221 S N -2.367 113.375 115.700 0.070 0.000 2.565 221 S HA 0.506 4.976 4.470 0.000 0.000 0.269 221 S C -2.180 172.601 174.600 0.302 0.000 1.153 221 S CA -0.696 57.605 58.200 0.168 0.000 0.835 221 S CB 2.382 65.657 63.200 0.125 0.000 1.122 221 S HN 0.159 nan 8.310 nan 0.000 0.462 222 W N 2.467 123.837 121.300 0.117 0.000 3.216 222 W HA 0.581 5.242 4.660 0.000 0.000 0.335 222 W C -1.100 175.518 176.519 0.164 0.000 1.077 222 W CA -0.228 57.232 57.345 0.192 0.000 1.252 222 W CB 1.289 30.927 29.460 0.297 0.000 1.312 222 W HN 1.156 nan 8.180 nan 0.000 0.446 223 T N 2.118 116.793 114.554 0.202 0.000 2.932 223 T HA 0.860 5.210 4.350 0.000 0.000 0.289 223 T C -1.350 173.312 174.700 -0.063 0.000 1.039 223 T CA -0.617 61.477 62.100 -0.009 0.000 1.024 223 T CB 2.646 71.535 68.868 0.036 0.000 1.090 223 T HN 0.479 nan 8.240 nan 0.000 0.496 224 F N 1.698 121.481 119.950 -0.277 0.000 2.596 224 F HA 0.722 5.249 4.527 0.000 0.000 0.311 224 F C -2.369 173.341 175.800 -0.151 0.000 1.116 224 F CA -1.272 56.589 58.000 -0.232 0.000 0.957 224 F CB 1.834 40.589 39.000 -0.408 0.000 1.250 224 F HN 0.793 nan 8.300 nan 0.000 0.444 225 L N 5.276 125.853 121.223 -1.076 0.000 2.493 225 L HA 0.779 5.119 4.340 0.000 0.000 0.265 225 L C -1.638 174.751 176.870 -0.801 0.000 0.954 225 L CA -0.066 54.380 54.840 -0.657 0.000 0.844 225 L CB 2.283 44.156 42.059 -0.309 0.000 1.302 225 L HN 0.682 nan 8.230 nan 0.000 0.405 226 S N 2.126 117.564 115.700 -0.436 0.000 2.538 226 S HA 0.807 5.277 4.470 0.000 0.000 0.288 226 S C -0.904 173.626 174.600 -0.116 0.000 1.108 226 S CA -0.736 57.313 58.200 -0.252 0.000 0.971 226 S CB 1.801 64.984 63.200 -0.028 0.000 1.041 226 S HN 0.696 nan 8.310 nan 0.000 0.483 227 E N 1.178 121.316 120.200 -0.102 0.000 2.165 227 E HA 0.487 4.837 4.350 0.000 0.000 0.266 227 E C -1.490 175.072 176.600 -0.064 0.000 0.889 227 E CA -0.644 55.713 56.400 -0.072 0.000 0.756 227 E CB 1.902 31.561 29.700 -0.069 0.000 1.131 227 E HN 0.536 nan 8.360 nan 0.000 0.411 228 L N 3.698 124.885 121.223 -0.059 0.000 2.387 228 L HA 0.380 4.720 4.340 0.000 0.000 0.259 228 L C -0.846 175.996 176.870 -0.048 0.000 1.050 228 L CA 0.109 54.912 54.840 -0.062 0.000 0.922 228 L CB 0.778 42.784 42.059 -0.087 0.000 1.280 228 L HN 0.452 nan 8.230 nan 0.000 0.449 229 T N 0.000 114.530 114.554 -0.040 0.000 0.000 229 T HA 0.000 4.350 4.350 0.000 0.000 0.000 229 T CA 0.000 62.082 62.100 -0.030 0.000 0.000 229 T CB 0.000 68.853 68.868 -0.026 0.000 0.000 229 T HN 0.000 nan 8.240 nan 0.000 0.000