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 1i5k_1_D DATA FIRST_RESID 402 DATA SEQUENCE EKLTADAELQ RLKNERHEEA ELERLK 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 402 E HA 0.000 nan 4.350 nan 0.000 0.291 402 E C 0.000 176.598 176.600 -0.003 0.000 1.382 402 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 402 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 403 K N 1.842 122.240 120.400 -0.004 0.000 2.118 403 K HA 0.402 4.722 4.320 0.000 0.000 0.264 403 K C 0.528 177.126 176.600 -0.003 0.000 1.000 403 K CA -0.172 56.113 56.287 -0.003 0.000 0.929 403 K CB 0.780 33.278 32.500 -0.004 0.000 1.021 403 K HN 0.417 nan 8.250 nan 0.000 0.463 404 L N 1.376 122.598 121.223 -0.003 0.000 2.693 404 L HA 0.080 4.420 4.340 0.000 0.000 0.235 404 L C 0.911 177.779 176.870 -0.002 0.000 1.127 404 L CA -0.292 54.547 54.840 -0.002 0.000 0.914 404 L CB 0.200 42.258 42.059 -0.002 0.000 1.193 404 L HN 0.716 nan 8.230 nan 0.000 0.502 405 T N -2.702 111.850 114.554 -0.003 0.000 2.813 405 T HA 0.360 4.710 4.350 0.000 0.000 0.297 405 T C 1.439 176.138 174.700 -0.003 0.000 1.036 405 T CA 0.067 62.166 62.100 -0.003 0.000 1.044 405 T CB 2.044 70.910 68.868 -0.003 0.000 0.993 405 T HN 0.107 nan 8.240 nan 0.000 0.535 406 A N 0.541 123.359 122.820 -0.002 0.000 2.019 406 A HA -0.045 4.275 4.320 0.000 0.000 0.219 406 A C 2.024 179.606 177.584 -0.004 0.000 1.164 406 A CA 1.402 53.438 52.037 -0.002 0.000 0.644 406 A CB -0.886 18.113 19.000 -0.002 0.000 0.805 406 A HN 0.891 nan 8.150 nan 0.000 0.449 407 D N -0.253 120.144 120.400 -0.005 0.000 2.224 407 D HA 0.045 4.685 4.640 0.000 0.000 0.205 407 D C 2.137 178.432 176.300 -0.008 0.000 0.965 407 D CA 1.189 55.185 54.000 -0.007 0.000 0.852 407 D CB -0.106 40.690 40.800 -0.007 0.000 0.947 407 D HN 0.414 nan 8.370 nan 0.000 0.494 408 A N 0.443 123.259 122.820 -0.007 0.000 1.930 408 A HA -0.111 4.209 4.320 0.000 0.000 0.215 408 A C 2.090 179.670 177.584 -0.008 0.000 1.176 408 A CA 0.966 52.998 52.037 -0.008 0.000 0.632 408 A CB -0.307 18.689 19.000 -0.006 0.000 0.819 408 A HN 0.123 nan 8.150 nan 0.000 0.445 409 E N -0.215 119.982 120.200 -0.005 0.000 2.072 409 E HA -0.138 4.212 4.350 0.000 0.000 0.191 409 E C 1.866 178.464 176.600 -0.004 0.000 0.985 409 E CA 1.033 57.431 56.400 -0.003 0.000 0.801 409 E CB -0.147 29.552 29.700 -0.001 0.000 0.750 409 E HN 0.627 nan 8.360 nan 0.000 0.452 410 L N 0.565 121.785 121.223 -0.005 0.000 2.141 410 L HA -0.176 4.164 4.340 0.000 0.000 0.209 410 L C 2.715 179.577 176.870 -0.013 0.000 1.094 410 L CA 1.046 55.883 54.840 -0.005 0.000 0.763 410 L CB -0.303 41.753 42.059 -0.005 0.000 0.908 410 L HN 0.160 nan 8.230 nan 0.000 0.437 411 Q N 0.207 119.996 119.800 -0.018 0.000 2.119 411 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 411 Q C 2.370 178.353 176.000 -0.029 0.000 0.972 411 Q CA 1.373 57.158 55.803 -0.030 0.000 0.847 411 Q CB 0.104 28.825 28.738 -0.029 0.000 0.903 411 Q HN 0.400 nan 8.270 nan 0.000 0.433 412 R N -0.156 120.335 120.500 -0.016 0.000 2.092 412 R HA -0.081 4.259 4.340 0.000 0.000 0.231 412 R C 2.391 178.690 176.300 -0.001 0.000 1.119 412 R CA 1.195 57.289 56.100 -0.009 0.000 0.970 412 R CB -0.195 30.103 30.300 -0.004 0.000 0.864 412 R HN 0.325 nan 8.270 nan 0.000 0.440 413 L N 0.702 121.926 121.223 0.002 0.000 2.027 413 L HA -0.169 4.171 4.340 0.000 0.000 0.206 413 L C 2.692 179.579 176.870 0.028 0.000 1.074 413 L CA 1.345 56.194 54.840 0.015 0.000 0.745 413 L CB -0.474 41.593 42.059 0.014 0.000 0.898 413 L HN 0.167 nan 8.230 nan 0.000 0.433 414 K N 0.339 120.743 120.400 0.008 0.000 2.026 414 K HA -0.203 4.117 4.320 0.000 0.000 0.208 414 K C 1.939 178.533 176.600 -0.010 0.000 1.048 414 K CA 1.634 57.924 56.287 0.005 0.000 0.929 414 K CB -0.028 32.422 32.500 -0.084 0.000 0.713 414 K HN 0.250 nan 8.250 nan 0.000 0.439 415 N N 1.296 119.968 118.700 -0.047 0.000 2.149 415 N HA -0.170 4.570 4.740 0.000 0.000 0.188 415 N C 1.520 177.061 175.510 0.052 0.000 1.019 415 N CA 1.459 54.495 53.050 -0.025 0.000 0.857 415 N CB -0.136 38.337 38.487 -0.024 0.000 0.997 415 N HN 0.409 nan 8.380 nan 0.000 0.426 416 E N 0.510 120.739 120.200 0.048 0.000 2.028 416 E HA -0.074 4.276 4.350 0.000 0.000 0.191 416 E C 2.124 178.768 176.600 0.075 0.000 0.988 416 E CA 0.627 57.058 56.400 0.052 0.000 0.799 416 E CB -0.086 29.634 29.700 0.033 0.000 0.755 416 E HN 0.240 nan 8.360 nan 0.000 0.447 417 R N 0.106 120.664 120.500 0.098 0.000 2.103 417 R HA -0.153 4.187 4.340 0.000 0.000 0.242 417 R C 2.311 178.664 176.300 0.087 0.000 1.142 417 R CA 1.490 57.644 56.100 0.089 0.000 0.960 417 R CB -0.216 30.155 30.300 0.119 0.000 0.858 417 R HN 0.383 nan 8.270 nan 0.000 0.439 418 H N -0.649 118.421 119.070 -0.000 0.000 2.423 418 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 418 H C 1.695 177.023 175.328 -0.000 0.000 1.075 418 H CA 1.149 57.197 56.048 -0.000 0.000 1.342 418 H CB 0.324 30.086 29.762 -0.000 0.000 1.395 418 H HN 0.402 nan 8.280 nan 0.000 0.530 419 E N 0.598 120.864 120.200 0.109 0.000 2.076 419 E HA -0.141 4.209 4.350 0.000 0.000 0.190 419 E C 2.216 178.832 176.600 0.028 0.000 0.979 419 E CA 0.994 57.428 56.400 0.057 0.000 0.807 419 E CB 0.164 29.891 29.700 0.045 0.000 0.761 419 E HN 0.613 nan 8.360 nan 0.000 0.454 420 E N 1.266 121.479 120.200 0.022 0.000 2.150 420 E HA -0.127 4.223 4.350 0.000 0.000 0.193 420 E C 1.856 178.450 176.600 -0.009 0.000 0.985 420 E CA 1.230 57.634 56.400 0.006 0.000 0.814 420 E CB -0.225 29.478 29.700 0.005 0.000 0.752 420 E HN 0.174 nan 8.360 nan 0.000 0.466 421 A N 1.200 124.004 122.820 -0.026 0.000 1.930 421 A HA -0.205 4.115 4.320 0.000 0.000 0.217 421 A C 2.022 179.583 177.584 -0.039 0.000 1.175 421 A CA 1.560 53.565 52.037 -0.054 0.000 0.627 421 A CB -0.478 18.445 19.000 -0.128 0.000 0.815 421 A HN 0.370 nan 8.150 nan 0.000 0.443 422 E N 0.003 120.190 120.200 -0.021 0.000 2.072 422 E HA -0.109 4.241 4.350 0.000 0.000 0.191 422 E C 1.939 178.536 176.600 -0.005 0.000 0.985 422 E CA 0.882 57.277 56.400 -0.008 0.000 0.801 422 E CB -0.314 29.392 29.700 0.010 0.000 0.750 422 E HN 0.570 nan 8.360 nan 0.000 0.452 423 L N 1.172 122.394 121.223 -0.002 0.000 1.963 423 L HA -0.305 4.035 4.340 0.000 0.000 0.220 423 L C 2.704 179.571 176.870 -0.006 0.000 1.076 423 L CA 1.787 56.626 54.840 -0.001 0.000 0.772 423 L CB -0.523 41.536 42.059 0.000 0.000 0.892 423 L HN 0.250 nan 8.230 nan 0.000 0.435 424 E N 0.082 120.276 120.200 -0.009 0.000 2.054 424 E HA -0.366 3.984 4.350 0.000 0.000 0.225 424 E C 2.246 178.839 176.600 -0.012 0.000 1.048 424 E CA 2.174 58.567 56.400 -0.012 0.000 0.899 424 E CB -0.237 29.452 29.700 -0.017 0.000 0.801 424 E HN 0.186 nan 8.360 nan 0.000 0.495 425 R N -0.027 120.463 120.500 -0.016 0.000 2.191 425 R HA -0.233 4.107 4.340 0.000 0.000 0.248 425 R C 2.605 178.900 176.300 -0.009 0.000 1.127 425 R CA 2.179 58.270 56.100 -0.015 0.000 0.943 425 R CB -0.611 29.677 30.300 -0.019 0.000 0.891 425 R HN 0.424 nan 8.270 nan 0.000 0.439 426 L N 0.279 121.498 121.223 -0.007 0.000 2.141 426 L HA -0.087 4.253 4.340 0.000 0.000 0.209 426 L C 0.316 177.184 176.870 -0.004 0.000 1.094 426 L CA 1.542 56.379 54.840 -0.004 0.000 0.763 426 L CB -0.170 41.888 42.059 -0.002 0.000 0.908 426 L HN 0.376 nan 8.230 nan 0.000 0.437 427 K N 0.000 120.397 120.400 -0.004 0.000 2.780 427 K HA 0.000 4.320 4.320 0.000 0.000 0.191 427 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 427 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 427 K HN 0.000 nan 8.250 nan 0.000 0.543