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 1krl_1_C DATA FIRST_RESID 201 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 201 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 201 R C 0.000 176.241 176.300 -0.098 0.000 0.893 201 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 201 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 202 E N 2.131 122.268 120.200 -0.105 0.000 2.316 202 E HA 0.337 4.687 4.350 -0.001 0.000 0.275 202 E C -0.311 176.143 176.600 -0.244 0.000 1.029 202 E CA 0.028 56.337 56.400 -0.152 0.000 0.871 202 E CB 0.541 30.184 29.700 -0.095 0.000 1.022 202 E HN 0.111 8.471 8.360 -0.000 0.000 0.418 203 I N 3.939 124.243 120.570 -0.443 0.000 2.352 203 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 203 I C 1.607 177.423 176.117 -0.501 0.000 1.036 203 I CA -0.168 60.760 61.300 -0.620 0.000 1.336 203 I CB 1.123 38.459 38.000 -1.108 0.000 1.407 203 I HN 0.493 8.703 8.210 -0.000 0.000 0.497 204 K N 4.563 124.769 120.400 -0.324 0.000 2.098 204 K HA 0.188 4.507 4.320 -0.001 0.000 0.203 204 K C 0.763 177.262 176.600 -0.169 0.000 1.051 204 K CA 0.904 57.085 56.287 -0.177 0.000 0.957 204 K CB 0.348 32.768 32.500 -0.133 0.000 0.738 204 K HN 0.951 9.201 8.250 -0.000 0.000 0.447 205 G N -1.535 107.055 108.800 -0.349 0.000 2.360 205 G HA2 0.233 4.192 3.960 -0.001 0.000 0.276 205 G HA3 0.233 4.192 3.960 -0.001 0.000 0.276 205 G C -1.842 172.635 174.900 -0.705 0.000 1.256 205 G CA -0.861 43.991 45.100 -0.414 0.000 0.890 205 G HN 0.098 8.388 8.290 -0.000 0.000 0.486 206 Y N -0.250 120.031 120.300 -0.032 0.000 2.605 206 Y HA 0.761 5.310 4.550 -0.001 0.000 0.343 206 Y C 0.012 175.781 175.900 -0.218 0.000 1.036 206 Y CA -0.855 57.132 58.100 -0.187 0.000 1.065 206 Y CB 2.417 40.669 38.460 -0.346 0.000 1.288 206 Y HN 0.471 8.751 8.280 -0.000 0.000 0.481 207 E N 0.609 120.710 120.200 -0.165 0.000 2.272 207 E HA 0.428 4.777 4.350 -0.001 0.000 0.269 207 E C -2.000 174.446 176.600 -0.256 0.000 0.877 207 E CA -0.906 55.427 56.400 -0.111 0.000 0.755 207 E CB 2.264 31.940 29.700 -0.039 0.000 1.192 207 E HN 0.486 8.846 8.360 -0.000 0.000 0.422 208 Y N 0.844 121.178 120.300 0.057 0.000 2.409 208 Y HA 0.299 4.848 4.550 -0.001 0.000 0.343 208 Y C -0.113 175.789 175.900 0.003 0.000 0.973 208 Y CA -0.831 57.287 58.100 0.031 0.000 1.064 208 Y CB 1.883 40.360 38.460 0.029 0.000 1.207 208 Y HN 0.274 8.554 8.280 -0.000 0.000 0.452 209 Q N 3.400 123.281 119.800 0.134 0.000 2.348 209 Q HA 0.542 4.881 4.340 -0.001 0.000 0.265 209 Q C -1.516 174.489 176.000 0.009 0.000 0.998 209 Q CA -0.772 55.044 55.803 0.023 0.000 0.831 209 Q CB 1.646 30.370 28.738 -0.023 0.000 1.251 209 Q HN 0.493 8.763 8.270 -0.000 0.000 0.456 210 L N 1.915 123.110 121.223 -0.047 0.000 2.319 210 L HA 0.485 4.825 4.340 -0.001 0.000 0.267 210 L C -1.143 175.635 176.870 -0.154 0.000 1.011 210 L CA -0.623 54.197 54.840 -0.033 0.000 0.818 210 L CB 1.033 43.093 42.059 0.001 0.000 1.316 210 L HN 0.475 8.705 8.230 -0.000 0.000 0.432 211 Y N 1.097 121.359 120.300 -0.064 0.000 2.345 211 Y HA 0.641 5.191 4.550 -0.001 0.000 0.331 211 Y C -0.393 175.434 175.900 -0.122 0.000 0.959 211 Y CA -0.550 57.473 58.100 -0.129 0.000 1.204 211 Y CB 2.017 40.397 38.460 -0.133 0.000 1.135 211 Y HN 0.241 8.521 8.280 -0.000 0.000 0.477 212 V N 6.007 125.923 119.914 0.002 0.000 2.577 212 V HA 0.478 4.597 4.120 -0.001 0.000 0.303 212 V C -1.519 174.624 176.094 0.080 0.000 1.042 212 V CA -0.865 61.470 62.300 0.058 0.000 0.872 212 V CB 1.089 32.969 31.823 0.095 0.000 0.998 212 V HN 0.637 8.827 8.190 -0.000 0.000 0.423 213 Y N 4.748 125.140 120.300 0.152 0.000 2.316 213 Y HA 0.707 5.257 4.550 -0.001 0.000 0.331 213 Y C 0.610 176.641 175.900 0.220 0.000 1.083 213 Y CA 0.445 58.636 58.100 0.151 0.000 1.206 213 Y CB 1.778 40.284 38.460 0.075 0.000 1.195 213 Y HN 0.872 9.152 8.280 -0.000 0.000 0.497 214 A N 1.566 124.679 122.820 0.488 0.000 2.427 214 A HA 0.543 4.862 4.320 -0.001 0.000 0.298 214 A C 0.126 177.942 177.584 0.386 0.000 1.036 214 A CA -0.652 51.628 52.037 0.404 0.000 0.701 214 A CB 0.790 20.046 19.000 0.426 0.000 1.250 214 A HN 0.808 8.958 8.150 -0.000 0.000 0.412 215 S N 1.721 117.565 115.700 0.239 0.000 3.581 215 S HA -0.179 4.290 4.470 -0.001 0.000 0.354 215 S C 0.236 174.934 174.600 0.163 0.000 1.059 215 S CA 1.535 59.844 58.200 0.181 0.000 1.060 215 S CB -1.325 61.990 63.200 0.192 0.000 0.908 215 S HN 1.306 9.616 8.310 -0.000 0.000 0.475 216 D N -1.268 119.225 120.400 0.154 0.000 3.079 216 D HA -0.156 4.483 4.640 -0.001 0.000 0.214 216 D C 0.014 176.413 176.300 0.166 0.000 1.145 216 D CA 1.933 55.993 54.000 0.099 0.000 0.958 216 D CB -0.677 40.140 40.800 0.027 0.000 1.117 216 D HN 0.697 9.067 8.370 -0.000 0.000 0.416 217 K N -0.194 120.320 120.400 0.191 0.000 2.259 217 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 217 K C -0.590 175.876 176.600 -0.223 0.000 0.936 217 K CA -1.074 55.171 56.287 -0.070 0.000 0.810 217 K CB 2.070 34.378 32.500 -0.320 0.000 1.143 217 K HN -0.078 8.172 8.250 -0.000 0.000 0.427 218 L N 3.960 124.934 121.223 -0.415 0.000 2.281 218 L HA 0.452 4.791 4.340 -0.001 0.000 0.285 218 L C -1.483 175.006 176.870 -0.635 0.000 1.074 218 L CA 0.323 54.774 54.840 -0.648 0.000 0.817 218 L CB -0.114 41.555 42.059 -0.649 0.000 1.168 218 L HN 0.461 8.691 8.230 -0.000 0.000 0.434 219 F N 4.040 123.835 119.950 -0.257 0.000 2.579 219 F HA 0.642 5.169 4.527 -0.001 0.000 0.324 219 F C 0.276 175.809 175.800 -0.445 0.000 1.058 219 F CA -0.988 56.787 58.000 -0.374 0.000 0.944 219 F CB 1.381 39.985 39.000 -0.659 0.000 1.245 219 F HN 0.185 8.485 8.300 -0.000 0.000 0.477 220 R N 1.639 121.968 120.500 -0.285 0.000 2.310 220 R HA 0.730 5.070 4.340 -0.001 0.000 0.324 220 R C -1.164 174.907 176.300 -0.381 0.000 0.955 220 R CA -0.676 55.197 56.100 -0.378 0.000 0.830 220 R CB 1.504 31.587 30.300 -0.361 0.000 1.154 220 R HN 0.745 9.015 8.270 -0.000 0.000 0.458 221 A N 3.199 125.833 122.820 -0.311 0.000 2.343 221 A HA 0.520 4.839 4.320 -0.001 0.000 0.316 221 A C -1.012 176.539 177.584 -0.054 0.000 1.104 221 A CA -0.775 51.159 52.037 -0.172 0.000 0.768 221 A CB 1.159 20.103 19.000 -0.094 0.000 1.213 221 A HN 0.490 8.640 8.150 -0.000 0.000 0.456 222 D N 1.559 121.962 120.400 0.005 0.000 2.278 222 D HA 0.637 5.276 4.640 -0.001 0.000 0.245 222 D C -0.687 175.666 176.300 0.087 0.000 1.052 222 D CA 0.282 54.306 54.000 0.040 0.000 0.834 222 D CB 1.662 42.474 40.800 0.019 0.000 1.194 222 D HN 0.422 8.792 8.370 -0.000 0.000 0.481 223 I N 0.940 121.594 120.570 0.140 0.000 2.582 223 I HA 0.244 4.414 4.170 -0.001 0.000 0.292 223 I C 0.142 176.390 176.117 0.219 0.000 1.066 223 I CA -0.788 60.612 61.300 0.168 0.000 1.053 223 I CB 2.069 40.170 38.000 0.170 0.000 1.241 223 I HN 0.247 8.457 8.210 -0.000 0.000 0.421 224 S N 4.014 119.812 115.700 0.163 0.000 2.608 224 S HA 0.647 5.116 4.470 -0.001 0.000 0.291 224 S C -0.719 174.001 174.600 0.199 0.000 1.146 224 S CA -0.593 57.697 58.200 0.150 0.000 1.043 224 S CB 2.162 65.412 63.200 0.083 0.000 1.037 224 S HN 0.707 9.017 8.310 -0.000 0.000 0.520 225 E N 0.714 121.049 120.200 0.226 0.000 2.278 225 E HA 0.223 4.572 4.350 -0.001 0.000 0.272 225 E C -1.890 174.836 176.600 0.209 0.000 0.890 225 E CA -0.479 56.081 56.400 0.267 0.000 0.770 225 E CB 1.682 31.663 29.700 0.469 0.000 1.212 225 E HN 0.784 9.144 8.360 -0.000 0.000 0.415 226 D N 2.496 122.986 120.400 0.149 0.000 2.390 226 D HA -0.030 4.610 4.640 -0.001 0.000 0.249 226 D C 0.737 177.134 176.300 0.162 0.000 1.144 226 D CA 0.147 54.215 54.000 0.112 0.000 0.880 226 D CB 0.602 41.448 40.800 0.076 0.000 1.182 226 D HN 0.442 8.812 8.370 -0.000 0.000 0.451 227 Y N 4.646 124.927 120.300 -0.030 0.000 2.097 227 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 227 Y C 2.022 177.955 175.900 0.055 0.000 1.152 227 Y CA 2.129 60.219 58.100 -0.017 0.000 1.136 227 Y CB -0.146 38.236 38.460 -0.130 0.000 0.975 227 Y HN 0.505 8.785 8.280 -0.000 0.000 0.498 228 K N -0.717 119.670 120.400 -0.021 0.000 1.967 228 K HA -0.160 4.159 4.320 -0.001 0.000 0.212 228 K C 2.149 178.706 176.600 -0.072 0.000 1.044 228 K CA 2.335 58.553 56.287 -0.115 0.000 0.942 228 K CB -0.628 31.865 32.500 -0.012 0.000 0.726 228 K HN 0.471 8.721 8.250 -0.000 0.000 0.440 229 T N -1.279 113.270 114.554 -0.008 0.000 2.995 229 T HA -0.004 4.345 4.350 -0.001 0.000 0.269 229 T C 0.591 175.302 174.700 0.018 0.000 1.091 229 T CA 0.597 62.699 62.100 0.004 0.000 1.128 229 T CB -0.095 68.783 68.868 0.017 0.000 0.891 229 T HN 0.354 8.594 8.240 -0.000 0.000 0.492 230 R N -0.016 120.512 120.500 0.048 0.000 3.963 230 R HA -0.092 4.247 4.340 -0.001 0.000 0.394 230 R C 0.665 177.011 176.300 0.077 0.000 1.131 230 R CA 0.708 56.855 56.100 0.079 0.000 1.059 230 R CB -2.835 27.493 30.300 0.046 0.000 1.614 230 R HN 0.673 8.943 8.270 -0.000 0.000 0.546 231 G N 1.424 110.263 108.800 0.065 0.000 2.313 231 G HA2 0.309 4.268 3.960 -0.001 0.000 0.250 231 G HA3 0.309 4.268 3.960 -0.001 0.000 0.250 231 G C 0.185 175.131 174.900 0.075 0.000 1.281 231 G CA -0.261 44.871 45.100 0.055 0.000 0.917 231 G HN 0.142 8.432 8.290 -0.000 0.000 0.501 232 R N 1.353 121.892 120.500 0.064 0.000 2.720 232 R HA 0.652 4.991 4.340 -0.001 0.000 0.272 232 R C -0.234 176.101 176.300 0.058 0.000 0.991 232 R CA -0.843 55.303 56.100 0.076 0.000 1.010 232 R CB 1.823 32.161 30.300 0.063 0.000 1.141 232 R HN 0.342 8.612 8.270 -0.000 0.000 0.494 233 K N 2.067 122.508 120.400 0.068 0.000 2.525 233 K HA 0.224 4.543 4.320 -0.001 0.000 0.254 233 K C -1.714 174.923 176.600 0.061 0.000 0.934 233 K CA -0.905 55.412 56.287 0.051 0.000 0.802 233 K CB 1.871 34.399 32.500 0.046 0.000 1.295 233 K HN 0.310 8.560 8.250 -0.000 0.000 0.433 234 L N 6.171 127.422 121.223 0.048 0.000 2.325 234 L HA 0.224 4.563 4.340 -0.001 0.000 0.284 234 L C 0.813 177.718 176.870 0.057 0.000 1.089 234 L CA 0.344 55.221 54.840 0.062 0.000 0.836 234 L CB 0.143 42.231 42.059 0.049 0.000 1.184 234 L HN 0.747 8.977 8.230 -0.000 0.000 0.444 235 L N 3.458 124.720 121.223 0.065 0.000 2.068 235 L HA 0.162 4.502 4.340 -0.001 0.000 0.204 235 L C 0.740 177.641 176.870 0.053 0.000 1.076 235 L CA 0.480 55.350 54.840 0.050 0.000 0.753 235 L CB -0.275 41.811 42.059 0.045 0.000 0.910 235 L HN 0.555 8.785 8.230 -0.000 0.000 0.439 236 R N -1.331 119.211 120.500 0.071 0.000 2.692 236 R HA 0.441 4.781 4.340 -0.001 0.000 0.269 236 R C -2.155 174.233 176.300 0.147 0.000 1.030 236 R CA -1.015 55.139 56.100 0.089 0.000 0.882 236 R CB 1.659 31.989 30.300 0.049 0.000 1.250 236 R HN -0.140 8.130 8.270 -0.000 0.000 0.465 237 F N 2.004 121.935 119.950 -0.032 0.000 2.730 237 F HA 0.507 5.033 4.527 -0.001 0.000 0.335 237 F C -1.080 174.713 175.800 -0.012 0.000 1.212 237 F CA -0.440 57.532 58.000 -0.048 0.000 1.016 237 F CB 1.361 40.295 39.000 -0.110 0.000 1.290 237 F HN 0.560 8.860 8.300 -0.000 0.000 0.495 238 N N 3.322 122.001 118.700 -0.036 0.000 2.357 238 N HA 0.873 5.613 4.740 -0.001 0.000 0.284 238 N C -0.468 175.124 175.510 0.136 0.000 1.236 238 N CA 0.283 53.384 53.050 0.085 0.000 0.774 238 N CB 2.455 40.958 38.487 0.028 0.000 1.534 238 N HN 1.025 9.405 8.380 -0.000 0.000 0.478 239 G N 0.761 109.685 108.800 0.206 0.000 2.320 239 G HA2 0.102 4.062 3.960 -0.001 0.000 0.274 239 G HA3 0.102 4.062 3.960 -0.001 0.000 0.274 239 G C -2.887 172.097 174.900 0.141 0.000 1.324 239 G CA -0.885 44.289 45.100 0.123 0.000 0.957 239 G HN 0.605 8.895 8.290 -0.000 0.000 0.481 240 P HA 0.482 4.902 4.420 -0.000 0.000 0.269 240 P C 0.005 177.207 177.300 -0.162 0.000 1.215 240 P CA -0.256 62.637 63.100 -0.346 0.000 0.780 240 P CB 1.207 32.707 31.700 -0.333 0.000 0.898 241 V N -1.126 118.683 119.914 -0.174 0.000 2.960 241 V HA 0.749 4.869 4.120 -0.001 0.000 0.315 241 V C -2.524 173.539 176.094 -0.053 0.000 1.087 241 V CA -2.556 59.703 62.300 -0.068 0.000 0.982 241 V CB 1.589 33.400 31.823 -0.019 0.000 1.039 241 V HN 0.424 8.614 8.190 -0.000 0.000 0.437 242 P HA 0.372 4.792 4.420 -0.000 0.000 0.274 242 P C -2.705 174.579 177.300 -0.026 0.000 1.246 242 P CA -1.313 61.777 63.100 -0.017 0.000 0.795 242 P CB -0.066 31.630 31.700 -0.007 0.000 1.006 243 P HA 0.124 4.544 4.420 -0.000 0.000 0.269 243 P C -2.047 175.141 177.300 -0.187 0.000 1.215 243 P CA -0.829 62.185 63.100 -0.143 0.000 0.780 243 P CB -0.989 30.670 31.700 -0.069 0.000 0.898 244 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 244 P CA 0.000 62.916 63.100 -0.307 0.000 0.000 244 P CB 0.000 31.341 31.700 -0.599 0.000 0.000