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 1kjy_1_B DATA FIRST_RESID 496 DATA SEQUENCE DIEGLVELLN RVQSSGAHDQ RGLLRKEDLV LPEFL 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 496 D HA 0.000 nan 4.640 nan 0.000 0.175 496 D C 0.000 176.300 176.300 0.001 0.000 2.045 496 D CA 0.000 54.001 54.000 0.001 0.000 0.868 496 D CB 0.000 40.800 40.800 0.001 0.000 0.688 497 I N 0.940 121.510 120.570 0.001 0.000 2.756 497 I HA -0.053 4.117 4.170 -0.000 0.000 0.262 497 I C 1.907 178.025 176.117 0.001 0.000 1.225 497 I CA 1.194 62.494 61.300 0.001 0.000 1.472 497 I CB -1.069 36.931 38.000 0.000 0.000 1.094 497 I HN 0.520 nan 8.210 nan 0.000 0.454 498 E N 1.629 121.829 120.200 0.001 0.000 2.097 498 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 498 E C 2.271 178.872 176.600 0.002 0.000 1.000 498 E CA 1.913 58.314 56.400 0.002 0.000 0.804 498 E CB -0.660 29.041 29.700 0.002 0.000 0.740 498 E HN 0.419 nan 8.360 nan 0.000 0.454 499 G N 0.482 109.283 108.800 0.002 0.000 2.422 499 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 499 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 499 G C 1.497 176.398 174.900 0.002 0.000 1.146 499 G CA 0.962 46.063 45.100 0.002 0.000 0.769 499 G HN 0.352 nan 8.290 nan 0.000 0.547 500 L N 0.948 122.172 121.223 0.001 0.000 1.961 500 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 500 L C 2.962 179.832 176.870 0.001 0.000 1.072 500 L CA 1.644 56.484 54.840 0.001 0.000 0.749 500 L CB -0.892 41.167 42.059 0.000 0.000 0.889 500 L HN 0.075 nan 8.230 nan 0.000 0.432 501 V N 0.018 119.933 119.914 0.001 0.000 2.278 501 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 501 V C 2.600 178.696 176.094 0.003 0.000 1.062 501 V CA 2.320 64.621 62.300 0.002 0.000 1.038 501 V CB -0.857 30.967 31.823 0.002 0.000 0.646 501 V HN 0.541 nan 8.190 nan 0.000 0.447 502 E N -0.598 119.604 120.200 0.003 0.000 2.110 502 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 502 E C 2.128 178.731 176.600 0.005 0.000 0.988 502 E CA 0.835 57.238 56.400 0.005 0.000 0.804 502 E CB -0.079 29.624 29.700 0.005 0.000 0.745 502 E HN 0.364 nan 8.360 nan 0.000 0.458 503 L N 0.360 121.585 121.223 0.004 0.000 2.313 503 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 503 L C 1.949 178.820 176.870 0.001 0.000 1.119 503 L CA 1.046 55.888 54.840 0.003 0.000 0.809 503 L CB -0.321 41.739 42.059 0.002 0.000 0.933 503 L HN 0.262 nan 8.230 nan 0.000 0.449 504 L N -0.853 120.371 121.223 0.001 0.000 2.307 504 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 504 L C 1.982 178.852 176.870 0.000 0.000 1.099 504 L CA 0.316 55.155 54.840 -0.001 0.000 0.816 504 L CB -0.138 41.921 42.059 -0.001 0.000 0.952 504 L HN 0.284 nan 8.230 nan 0.000 0.455 505 N N 0.163 118.865 118.700 0.004 0.000 2.387 505 N HA 0.001 4.741 4.740 -0.000 0.000 0.176 505 N C 1.621 177.138 175.510 0.011 0.000 1.022 505 N CA 0.698 53.752 53.050 0.006 0.000 0.883 505 N CB 0.086 38.578 38.487 0.007 0.000 1.019 505 N HN 0.283 nan 8.380 nan 0.000 0.435 506 R N 0.347 120.855 120.500 0.013 0.000 2.300 506 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 506 R C 1.285 177.599 176.300 0.024 0.000 0.920 506 R CA 0.202 56.315 56.100 0.022 0.000 1.046 506 R CB 0.480 30.792 30.300 0.020 0.000 0.984 506 R HN 0.028 nan 8.270 nan 0.000 0.493 507 V N 0.218 120.138 119.914 0.010 0.000 2.784 507 V HA -0.093 4.027 4.120 -0.000 0.000 0.231 507 V C 2.120 178.202 176.094 -0.020 0.000 1.128 507 V CA 0.600 62.899 62.300 -0.002 0.000 1.178 507 V CB -0.471 31.349 31.823 -0.005 0.000 0.943 507 V HN 0.101 nan 8.190 nan 0.000 0.500 508 Q N 1.035 120.824 119.800 -0.018 0.000 2.366 508 Q HA -0.264 4.076 4.340 -0.000 0.000 0.214 508 Q C 1.927 177.908 176.000 -0.031 0.000 0.994 508 Q CA 2.235 58.023 55.803 -0.025 0.000 0.909 508 Q CB -0.109 28.620 28.738 -0.015 0.000 0.918 508 Q HN 0.797 nan 8.270 nan 0.000 0.436 509 S N -2.479 113.209 115.700 -0.019 0.000 2.503 509 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 509 S C 1.685 176.272 174.600 -0.021 0.000 1.003 509 S CA 0.250 58.445 58.200 -0.008 0.000 0.910 509 S CB 0.427 63.639 63.200 0.020 0.000 0.790 509 S HN 0.161 nan 8.310 nan 0.000 0.514 510 S N 1.641 117.306 115.700 -0.059 0.000 2.500 510 S HA 0.071 4.541 4.470 -0.000 0.000 0.239 510 S C 1.855 176.023 174.600 -0.721 0.000 0.989 510 S CA 0.904 58.970 58.200 -0.223 0.000 0.951 510 S CB -0.659 62.486 63.200 -0.092 0.000 0.759 510 S HN 0.782 nan 8.310 nan 0.000 0.523 511 G N 1.019 109.634 108.800 -0.308 0.000 2.484 511 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 511 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 511 G C 1.334 176.134 174.900 -0.166 0.000 1.130 511 G CA 0.524 45.480 45.100 -0.241 0.000 0.784 511 G HN 0.541 nan 8.290 nan 0.000 0.543 512 A N 1.038 123.806 122.820 -0.088 0.000 2.272 512 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 512 A C 1.232 178.866 177.584 0.083 0.000 1.183 512 A CA 1.201 53.248 52.037 0.016 0.000 0.719 512 A CB -0.669 18.368 19.000 0.063 0.000 0.771 512 A HN 0.733 nan 8.150 nan 0.000 0.484 513 H N -2.813 116.259 119.070 0.003 0.000 2.597 513 H HA 0.279 4.834 4.556 -0.001 0.000 0.225 513 H C -0.269 175.062 175.328 0.005 0.000 1.422 513 H CA 0.103 56.154 56.048 0.004 0.000 1.335 513 H CB -0.452 29.312 29.762 0.003 0.000 1.783 513 H HN 0.275 nan 8.280 nan 0.000 0.513 514 D N 1.488 121.884 120.400 -0.008 0.000 2.403 514 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 514 D C 0.273 176.607 176.300 0.057 0.000 0.995 514 D CA 0.606 54.602 54.000 -0.007 0.000 0.928 514 D CB 0.349 41.144 40.800 -0.009 0.000 0.887 514 D HN 0.524 nan 8.370 nan 0.000 0.529 515 Q N 0.446 120.306 119.800 0.101 0.000 3.247 515 Q HA 0.282 4.622 4.340 -0.000 0.000 0.326 515 Q C -0.400 175.674 176.000 0.123 0.000 1.402 515 Q CA -0.030 55.832 55.803 0.097 0.000 0.994 515 Q CB 0.488 29.276 28.738 0.084 0.000 1.647 515 Q HN 0.072 nan 8.270 nan 0.000 0.523 516 R N -0.385 120.192 120.500 0.129 0.000 2.707 516 R HA 0.647 4.986 4.340 -0.000 0.000 0.272 516 R C -0.416 175.924 176.300 0.067 0.000 1.011 516 R CA 0.100 56.264 56.100 0.106 0.000 0.893 516 R CB 1.269 31.712 30.300 0.237 0.000 1.233 516 R HN 0.445 nan 8.270 nan 0.000 0.464 517 G N 1.911 110.731 108.800 0.035 0.000 2.741 517 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.222 517 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.222 517 G C -0.842 174.070 174.900 0.020 0.000 1.364 517 G CA -0.339 44.776 45.100 0.025 0.000 0.866 517 G HN 0.495 nan 8.290 nan 0.000 0.555 518 L N -0.450 120.783 121.223 0.016 0.000 2.466 518 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 518 L C 1.033 177.912 176.870 0.015 0.000 1.189 518 L CA -1.047 53.801 54.840 0.013 0.000 0.813 518 L CB 0.567 42.632 42.059 0.010 0.000 1.118 518 L HN 0.572 nan 8.230 nan 0.000 0.471 519 L N 2.706 123.937 121.223 0.013 0.000 2.513 519 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 519 L C 0.285 177.162 176.870 0.011 0.000 1.187 519 L CA 0.812 55.660 54.840 0.013 0.000 0.895 519 L CB -0.144 41.921 42.059 0.011 0.000 1.147 519 L HN 0.561 nan 8.230 nan 0.000 0.483 520 R N 4.164 124.672 120.500 0.012 0.000 2.686 520 R HA 0.435 4.775 4.340 -0.000 0.000 0.286 520 R C 0.775 177.081 176.300 0.009 0.000 0.969 520 R CA -0.945 55.161 56.100 0.010 0.000 0.898 520 R CB 1.030 31.337 30.300 0.011 0.000 1.183 520 R HN 0.450 nan 8.270 nan 0.000 0.456 521 K N 2.167 122.571 120.400 0.007 0.000 2.163 521 K HA -0.339 3.981 4.320 -0.000 0.000 0.210 521 K C 1.136 177.740 176.600 0.006 0.000 1.048 521 K CA 2.344 58.634 56.287 0.005 0.000 0.928 521 K CB -0.485 32.017 32.500 0.004 0.000 0.716 521 K HN 0.897 nan 8.250 nan 0.000 0.459 522 E N 1.396 121.600 120.200 0.007 0.000 2.058 522 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 522 E C 0.811 177.417 176.600 0.010 0.000 0.997 522 E CA 1.564 57.968 56.400 0.008 0.000 0.801 522 E CB -0.013 29.691 29.700 0.007 0.000 0.746 522 E HN 0.423 nan 8.360 nan 0.000 0.450 523 D N 0.104 120.512 120.400 0.012 0.000 2.371 523 D HA -0.062 4.578 4.640 -0.000 0.000 0.234 523 D C 1.402 177.711 176.300 0.016 0.000 1.049 523 D CA 0.462 54.472 54.000 0.016 0.000 0.907 523 D CB 0.173 40.985 40.800 0.019 0.000 0.891 523 D HN 0.338 nan 8.370 nan 0.000 0.531 524 L N -0.062 121.168 121.223 0.012 0.000 2.701 524 L HA 0.106 4.446 4.340 -0.000 0.000 0.238 524 L C 0.430 177.303 176.870 0.006 0.000 1.106 524 L CA -0.057 54.788 54.840 0.008 0.000 0.898 524 L CB 0.617 42.679 42.059 0.005 0.000 1.188 524 L HN -0.223 nan 8.230 nan 0.000 0.508 525 V N 2.602 122.521 119.914 0.008 0.000 2.555 525 V HA -0.170 3.950 4.120 -0.000 0.000 0.299 525 V C 0.691 176.789 176.094 0.006 0.000 1.012 525 V CA 0.236 62.539 62.300 0.006 0.000 1.180 525 V CB 0.053 31.883 31.823 0.010 0.000 0.887 525 V HN 0.205 nan 8.190 nan 0.000 0.476 526 L N 9.288 130.506 121.223 -0.008 0.000 2.540 526 L HA 0.201 4.541 4.340 -0.000 0.000 0.276 526 L C -1.209 175.653 176.870 -0.013 0.000 1.212 526 L CA -1.157 53.667 54.840 -0.026 0.000 0.893 526 L CB 0.791 42.818 42.059 -0.052 0.000 1.138 526 L HN 0.550 nan 8.230 nan 0.000 0.491 527 P HA -0.073 nan 4.420 nan 0.000 0.265 527 P C 0.219 177.558 177.300 0.064 0.000 1.193 527 P CA -0.021 63.137 63.100 0.097 0.000 0.765 527 P CB 0.788 32.654 31.700 0.276 0.000 0.823 528 E N 2.741 123.026 120.200 0.142 0.000 2.108 528 E HA -0.249 4.101 4.350 -0.000 0.000 0.203 528 E C 1.152 177.836 176.600 0.141 0.000 1.022 528 E CA 1.316 57.786 56.400 0.117 0.000 0.823 528 E CB -0.483 29.288 29.700 0.118 0.000 0.744 528 E HN 0.569 nan 8.360 nan 0.000 0.456 529 F N 1.493 121.443 119.950 0.000 0.000 2.729 529 F HA 0.141 4.668 4.527 0.001 0.000 0.299 529 F C 0.657 176.457 175.800 0.000 0.000 1.292 529 F CA -0.092 57.908 58.000 0.000 0.000 1.450 529 F CB -1.303 37.697 39.000 0.000 0.000 1.109 529 F HN 0.036 nan 8.300 nan 0.000 0.561 530 L N 0.000 121.070 121.223 -0.254 0.000 0.000 530 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 530 L CA 0.000 54.668 54.840 -0.286 0.000 0.000 530 L CB 0.000 41.987 42.059 -0.119 0.000 0.000 530 L HN 0.000 nan 8.230 nan 0.000 0.000