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 2kbv_1_A DATA FIRST_RESID 447 DATA SEQUENCE KDQFIIAYGG LRGAIAFSLG YLLDKK 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 447 K HA 0.000 4.329 4.320 0.015 0.000 0.191 447 K C 0.000 176.797 176.600 0.328 0.000 0.988 447 K CA 0.000 56.410 56.287 0.205 0.000 0.838 447 K CB 0.000 32.527 32.500 0.046 0.000 1.064 448 D N 1.544 122.080 120.400 0.226 0.000 2.103 448 D HA -0.125 4.596 4.640 0.135 0.000 0.199 448 D C 1.727 178.106 176.300 0.133 0.000 0.978 448 D CA 2.298 56.388 54.000 0.149 0.000 0.829 448 D CB -0.526 40.321 40.800 0.078 0.000 0.981 448 D HN 0.108 8.588 8.370 0.184 0.000 0.464 449 Q N -1.855 117.993 119.800 0.081 0.000 2.458 449 Q HA -0.226 4.046 4.340 -0.113 0.000 0.215 449 Q C 1.093 176.937 176.000 -0.260 0.000 0.989 449 Q CA 2.426 58.150 55.803 -0.132 0.000 0.895 449 Q CB -0.583 28.004 28.738 -0.252 0.000 0.934 449 Q HN 0.505 8.849 8.270 0.123 0.000 0.475 450 F N -4.045 115.915 119.950 0.017 0.000 2.374 450 F HA -0.066 4.509 4.527 0.080 0.000 0.291 450 F C 1.146 176.993 175.800 0.079 0.000 1.084 450 F CA 2.151 60.192 58.000 0.067 0.000 1.413 450 F CB 0.125 39.177 39.000 0.086 0.000 1.099 450 F HN -0.877 7.494 8.300 0.449 0.198 0.534 451 I N 0.175 120.884 120.570 0.232 0.000 2.162 451 I HA -0.470 3.813 4.170 0.187 0.000 0.238 451 I C 1.513 177.662 176.117 0.053 0.000 1.076 451 I CA 4.115 65.503 61.300 0.147 0.000 1.353 451 I CB 0.258 38.324 38.000 0.111 0.000 1.063 451 I HN -0.232 8.024 8.210 0.253 0.106 0.408 452 I N -2.874 117.699 120.570 0.004 0.000 2.953 452 I HA -0.339 3.815 4.170 -0.027 0.000 0.271 452 I C 0.403 176.434 176.117 -0.144 0.000 1.286 452 I CA 2.609 63.879 61.300 -0.050 0.000 1.449 452 I CB -0.954 37.016 38.000 -0.050 0.000 1.086 452 I HN -0.218 8.007 8.210 0.026 0.000 0.483 453 A N -2.252 120.425 122.820 -0.240 0.000 2.044 453 A HA -0.070 3.955 4.320 -0.491 0.000 0.213 453 A C -0.123 176.908 177.584 -0.922 0.000 1.169 453 A CA 2.184 53.855 52.037 -0.609 0.000 0.724 453 A CB 0.869 19.414 19.000 -0.758 0.000 0.840 453 A HN 0.071 7.925 8.150 -0.137 0.214 0.463 454 Y N -4.485 115.832 120.300 0.028 0.000 3.324 454 Y HA 0.053 4.678 4.550 0.025 -0.060 0.187 454 Y C 1.478 177.399 175.900 0.034 0.000 0.920 454 Y CA 0.998 59.117 58.100 0.031 0.000 1.710 454 Y CB 1.528 40.011 38.460 0.038 0.000 1.461 454 Y HN -0.308 7.818 8.280 -0.055 0.121 0.360 455 G N -0.384 108.553 108.800 0.229 0.000 2.550 455 G HA2 -0.316 3.718 3.960 0.123 0.000 0.222 455 G HA3 -0.316 3.718 3.960 0.122 0.000 0.222 455 G C 0.095 175.046 174.900 0.085 0.000 1.113 455 G CA 1.591 46.770 45.100 0.133 0.000 0.748 455 G HN 0.175 8.648 8.290 0.305 0.000 0.585 456 G N -0.651 108.186 108.800 0.061 0.000 2.570 456 G HA2 0.059 4.040 3.960 0.035 0.000 0.209 456 G HA3 0.059 4.028 3.960 0.015 0.000 0.209 456 G C 0.068 174.982 174.900 0.022 0.000 1.168 456 G CA -0.144 44.975 45.100 0.031 0.000 0.831 456 G HN -0.183 8.016 8.290 0.060 0.127 0.564 457 L N -0.525 120.698 121.223 0.000 0.000 1.993 457 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 457 L C 0.217 177.116 176.870 0.048 0.000 1.074 457 L CA 1.044 55.883 54.840 -0.002 0.000 0.746 457 L CB 0.165 42.186 42.059 -0.064 0.000 0.896 457 L HN -0.565 7.650 8.230 -0.025 0.000 0.435 458 R N -3.673 116.884 120.500 0.096 0.000 3.305 458 R HA -0.204 4.264 4.340 0.210 -0.002 0.268 458 R C 1.460 177.848 176.300 0.146 0.000 1.087 458 R CA -0.086 56.102 56.100 0.146 0.000 0.725 458 R CB -2.076 28.286 30.300 0.104 0.000 1.233 458 R HN -0.130 8.125 8.270 0.088 0.068 0.416 459 G N -0.858 108.036 108.800 0.157 0.000 2.581 459 G HA2 -0.413 3.623 3.960 0.126 0.000 0.223 459 G HA3 -0.413 3.641 3.960 0.156 0.000 0.223 459 G C 0.309 175.331 174.900 0.204 0.000 1.094 459 G CA 1.691 46.885 45.100 0.157 0.000 0.736 459 G HN 0.670 9.054 8.290 0.157 0.000 0.588 460 A N 0.504 123.435 122.820 0.185 0.000 2.032 460 A HA -0.191 4.225 4.320 0.161 0.000 0.221 460 A C 1.297 179.052 177.584 0.286 0.000 1.165 460 A CA 2.535 54.687 52.037 0.192 0.000 0.645 460 A CB -0.482 18.584 19.000 0.111 0.000 0.807 460 A HN 0.188 8.377 8.150 0.183 0.071 0.453 461 I N -4.035 116.653 120.570 0.196 0.000 2.628 461 I HA -0.250 4.007 4.170 0.144 0.000 0.255 461 I C 1.310 177.502 176.117 0.124 0.000 1.119 461 I CA 1.191 62.577 61.300 0.144 0.000 1.448 461 I CB -0.105 37.950 38.000 0.091 0.000 1.133 461 I HN 0.342 8.494 8.210 0.164 0.157 0.438 462 A N 0.950 123.849 122.820 0.132 0.000 1.940 462 A HA -0.318 4.038 4.320 0.061 0.000 0.219 462 A C 2.015 179.671 177.584 0.121 0.000 1.176 462 A CA 3.107 55.205 52.037 0.103 0.000 0.631 462 A CB -1.015 18.045 19.000 0.099 0.000 0.814 462 A HN -0.449 7.722 8.150 0.138 0.062 0.446 463 F N -2.018 117.970 119.950 0.063 0.000 2.146 463 F HA -0.390 4.188 4.527 0.086 0.000 0.298 463 F C 1.243 177.117 175.800 0.125 0.000 1.096 463 F CA 2.907 60.956 58.000 0.082 0.000 1.275 463 F CB 0.009 39.046 39.000 0.062 0.000 1.008 463 F HN 0.475 8.990 8.300 0.376 0.011 0.480 464 S N 1.150 116.428 115.700 -0.702 0.000 2.370 464 S HA -0.448 3.180 4.470 -1.403 0.000 0.226 464 S C 2.001 176.427 174.600 -0.290 0.000 1.033 464 S CA 3.297 61.062 58.200 -0.725 0.000 1.011 464 S CB -0.156 62.943 63.200 -0.167 0.000 0.852 464 S HN -0.725 7.545 8.310 0.052 0.071 0.457 465 L N -0.510 120.627 121.223 -0.143 0.000 2.109 465 L HA -0.210 4.091 4.340 -0.065 0.000 0.207 465 L C 1.491 178.308 176.870 -0.088 0.000 1.086 465 L CA 2.616 57.410 54.840 -0.077 0.000 0.760 465 L CB 0.187 42.227 42.059 -0.032 0.000 0.910 465 L HN -0.282 7.889 8.230 -0.099 0.000 0.437 466 G N -4.276 104.475 108.800 -0.082 0.000 2.985 466 G HA2 -0.147 3.780 3.960 -0.054 0.000 0.209 466 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.209 466 G C -0.163 174.696 174.900 -0.069 0.000 1.165 466 G CA 0.752 45.822 45.100 -0.051 0.000 0.776 466 G HN 0.030 8.088 8.290 -0.082 0.183 0.541 467 Y N 0.623 120.746 120.300 -0.296 0.000 2.420 467 Y HA -0.117 4.340 4.550 -0.155 0.000 0.292 467 Y C -0.352 175.451 175.900 -0.161 0.000 1.119 467 Y CA 1.023 58.945 58.100 -0.297 0.000 1.229 467 Y CB 0.620 38.660 38.460 -0.699 0.000 1.026 467 Y HN -0.284 7.684 8.280 -0.174 0.207 0.554 468 L N -0.936 119.922 121.223 -0.608 0.000 1.960 468 L HA -0.317 3.441 4.340 -0.969 0.000 0.209 468 L C 1.577 178.229 176.870 -0.363 0.000 1.090 468 L CA 3.411 57.888 54.840 -0.604 0.000 0.759 468 L CB -0.220 41.659 42.059 -0.299 0.000 0.892 468 L HN -0.805 7.242 8.230 -0.304 0.000 0.436 469 L N -2.893 118.203 121.223 -0.211 0.000 2.357 469 L HA -0.429 3.836 4.340 -0.125 0.000 0.220 469 L C 0.650 177.444 176.870 -0.127 0.000 1.123 469 L CA 3.021 57.779 54.840 -0.137 0.000 0.782 469 L CB -0.844 41.161 42.059 -0.089 0.000 0.910 469 L HN -0.143 7.977 8.230 -0.184 0.000 0.442 470 D N -2.615 117.690 120.400 -0.158 0.000 2.149 470 D HA -0.143 4.461 4.640 -0.059 0.000 0.206 470 D C 1.001 177.235 176.300 -0.110 0.000 0.967 470 D CA 1.819 55.760 54.000 -0.098 0.000 0.848 470 D CB 0.229 40.999 40.800 -0.049 0.000 0.998 470 D HN -0.277 7.876 8.370 -0.218 0.086 0.474 471 K N -1.984 118.290 120.400 -0.209 0.000 2.141 471 K HA -0.011 4.263 4.320 -0.076 0.000 0.202 471 K C 0.845 177.355 176.600 -0.150 0.000 1.045 471 K CA 0.785 56.975 56.287 -0.162 0.000 0.971 471 K CB 1.061 33.435 32.500 -0.210 0.000 0.795 471 K HN -0.325 7.632 8.250 -0.354 0.081 0.459 472 K N 0.000 120.273 120.400 -0.211 0.000 2.780 472 K HA 0.000 4.256 4.320 -0.107 0.000 0.191 472 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 472 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 472 K HN 0.000 7.952 8.250 -0.318 0.108 0.543