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 2sta_1_I DATA FIRST_RESID 501 DATA SEQUENCE RVcPRILMEc KKDSDcLAEc VcLEHGYcG 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.306 176.300 0.011 0.000 0.893 501 R CA 0.000 56.106 56.100 0.010 0.000 0.921 501 R CB 0.000 30.306 30.300 0.009 0.000 0.687 502 V N 1.636 121.556 119.914 0.010 0.000 2.420 502 V HA 0.099 4.219 4.120 -0.000 0.000 0.274 502 V C -0.176 175.925 176.094 0.013 0.000 1.003 502 V CA 0.249 62.554 62.300 0.010 0.000 1.092 502 V CB 0.035 31.863 31.823 0.008 0.000 1.002 502 V HN 0.551 nan 8.190 nan 0.000 0.473 503 c N 9.469 128.077 118.600 0.014 0.000 2.383 503 c HA 0.601 5.171 4.570 -0.000 0.000 0.330 503 c C -2.025 172.075 174.090 0.017 0.000 1.168 503 c CA -1.814 54.526 56.329 0.018 0.000 1.374 503 c CB 1.057 43.581 42.510 0.023 0.000 2.014 503 c HN 0.840 nan 8.230 nan 0.000 0.439 504 P HA 0.150 nan 4.420 nan 0.000 0.266 504 P C -0.309 177.001 177.300 0.017 0.000 1.195 504 P CA 0.181 63.289 63.100 0.015 0.000 0.768 504 P CB 0.592 32.300 31.700 0.014 0.000 0.838 505 R N 1.821 122.328 120.500 0.012 0.000 3.907 505 R HA 0.289 4.629 4.340 -0.000 0.000 0.241 505 R C 0.680 176.984 176.300 0.007 0.000 1.784 505 R CA -0.268 55.837 56.100 0.010 0.000 1.509 505 R CB -0.697 29.606 30.300 0.004 0.000 1.275 505 R HN 0.545 nan 8.270 nan 0.000 0.642 506 I N 0.735 121.313 120.570 0.014 0.000 2.499 506 I HA 0.151 4.321 4.170 -0.000 0.000 0.296 506 I C -0.540 175.588 176.117 0.018 0.000 0.992 506 I CA -0.997 60.311 61.300 0.013 0.000 1.297 506 I CB 0.921 38.932 38.000 0.019 0.000 1.410 506 I HN 0.058 nan 8.210 nan 0.000 0.507 507 L N 8.394 129.621 121.223 0.007 0.000 2.278 507 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 507 L C -0.606 176.319 176.870 0.091 0.000 1.072 507 L CA 0.516 55.359 54.840 0.006 0.000 0.819 507 L CB 0.624 42.643 42.059 -0.066 0.000 1.176 507 L HN 0.687 nan 8.230 nan 0.000 0.435 508 M N 4.331 124.037 119.600 0.178 0.000 2.224 508 M HA 0.393 4.873 4.480 -0.000 0.000 0.281 508 M C -0.958 175.448 176.300 0.177 0.000 1.025 508 M CA -0.461 54.928 55.300 0.147 0.000 0.954 508 M CB 1.642 34.290 32.600 0.080 0.000 1.639 508 M HN 0.583 nan 8.290 nan 0.000 0.461 509 E N 2.915 123.135 120.200 0.033 0.000 2.383 509 E HA 0.409 4.759 4.350 -0.000 0.000 0.264 509 E C -0.714 175.789 176.600 -0.162 0.000 1.050 509 E CA -0.225 56.018 56.400 -0.262 0.000 0.896 509 E CB 0.910 30.438 29.700 -0.286 0.000 0.982 509 E HN 0.797 nan 8.360 nan 0.000 0.424 510 c N -0.071 118.408 118.600 -0.202 0.000 3.332 510 c HA 0.519 5.089 4.570 -0.000 0.000 0.329 510 c C 0.362 174.388 174.090 -0.106 0.000 1.434 510 c CA -0.691 55.577 56.329 -0.103 0.000 1.314 510 c CB 1.346 43.830 42.510 -0.044 0.000 1.664 510 c HN 0.852 nan 8.230 nan 0.000 0.457 511 K N 0.384 120.747 120.400 -0.061 0.000 2.509 511 K HA 0.253 4.573 4.320 -0.000 0.000 0.205 511 K C 0.208 176.793 176.600 -0.024 0.000 1.336 511 K CA 0.072 56.331 56.287 -0.047 0.000 0.912 511 K CB 0.192 32.667 32.500 -0.041 0.000 1.568 511 K HN 0.771 nan 8.250 nan 0.000 0.475 512 K N 1.031 121.421 120.400 -0.017 0.000 2.306 512 K HA 0.253 4.573 4.320 -0.000 0.000 0.236 512 K C -0.299 176.302 176.600 0.001 0.000 1.013 512 K CA -0.304 55.980 56.287 -0.005 0.000 0.857 512 K CB 1.187 33.684 32.500 -0.005 0.000 1.214 512 K HN -0.240 nan 8.250 nan 0.000 0.449 513 D N 0.864 121.268 120.400 0.007 0.000 2.123 513 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 513 D C 1.417 177.723 176.300 0.009 0.000 0.992 513 D CA 1.932 55.940 54.000 0.012 0.000 0.833 513 D CB -0.254 40.554 40.800 0.013 0.000 0.954 513 D HN 0.631 nan 8.370 nan 0.000 0.455 514 S N 0.747 116.450 115.700 0.005 0.000 2.493 514 S HA -0.135 4.335 4.470 -0.000 0.000 0.243 514 S C 1.131 175.732 174.600 0.002 0.000 0.991 514 S CA 0.799 59.002 58.200 0.004 0.000 0.957 514 S CB -0.111 63.090 63.200 0.001 0.000 0.756 514 S HN 0.249 nan 8.310 nan 0.000 0.521 515 D N 0.701 121.101 120.400 0.000 0.000 2.347 515 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 515 D C 0.560 176.863 176.300 0.005 0.000 0.976 515 D CA 0.260 54.259 54.000 -0.002 0.000 0.884 515 D CB -0.198 40.594 40.800 -0.012 0.000 0.915 515 D HN 0.377 nan 8.370 nan 0.000 0.526 516 c N 0.659 119.266 118.600 0.012 0.000 2.362 516 c HA 0.464 5.034 4.570 -0.000 0.000 0.363 516 c C 0.849 174.950 174.090 0.018 0.000 1.220 516 c CA -0.987 55.354 56.329 0.021 0.000 2.379 516 c CB 0.895 43.422 42.510 0.030 0.000 2.351 516 c HN 0.116 nan 8.230 nan 0.000 0.582 517 L N 1.794 123.030 121.223 0.021 0.000 2.439 517 L HA 0.532 4.872 4.340 -0.000 0.000 0.259 517 L C 1.165 178.045 176.870 0.017 0.000 1.129 517 L CA 0.243 55.093 54.840 0.017 0.000 0.803 517 L CB -0.034 42.035 42.059 0.017 0.000 1.161 517 L HN 1.042 nan 8.230 nan 0.000 0.462 518 A N 1.969 124.797 122.820 0.013 0.000 5.324 518 A HA -0.324 3.996 4.320 -0.000 0.000 0.337 518 A C 0.828 178.420 177.584 0.013 0.000 1.730 518 A CA 1.834 53.879 52.037 0.012 0.000 0.711 518 A CB -1.124 17.883 19.000 0.012 0.000 1.434 518 A HN 0.858 nan 8.150 nan 0.000 0.400 519 E N -0.751 119.458 120.200 0.014 0.000 2.499 519 E HA 0.367 4.716 4.350 -0.000 0.000 0.207 519 E C -0.454 176.157 176.600 0.018 0.000 1.034 519 E CA -0.300 56.108 56.400 0.014 0.000 1.098 519 E CB 0.052 29.759 29.700 0.011 0.000 1.148 519 E HN 0.583 nan 8.360 nan 0.000 0.447 520 c N 0.925 119.538 118.600 0.023 0.000 2.595 520 c HA 0.419 4.989 4.570 -0.000 0.000 0.384 520 c C 0.686 174.796 174.090 0.034 0.000 1.289 520 c CA -0.943 55.405 56.329 0.032 0.000 2.372 520 c CB 0.072 42.606 42.510 0.040 0.000 2.593 520 c HN 0.273 nan 8.230 nan 0.000 0.639 521 V N 0.015 119.955 119.914 0.043 0.000 3.074 521 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 521 V C -0.208 175.922 176.094 0.061 0.000 1.117 521 V CA -0.923 61.401 62.300 0.041 0.000 1.014 521 V CB 1.074 32.917 31.823 0.034 0.000 1.057 521 V HN 0.980 nan 8.190 nan 0.000 0.438 522 c N 4.177 122.809 118.600 0.053 0.000 2.416 522 c HA 0.548 5.117 4.570 -0.000 0.000 0.355 522 c C 0.334 174.483 174.090 0.097 0.000 1.211 522 c CA -0.499 55.870 56.329 0.067 0.000 1.699 522 c CB -2.241 40.287 42.510 0.030 0.000 2.310 522 c HN 0.769 nan 8.230 nan 0.000 0.539 523 L N 5.855 127.186 121.223 0.180 0.000 2.395 523 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 523 L C 1.750 178.759 176.870 0.232 0.000 1.133 523 L CA -0.062 54.887 54.840 0.181 0.000 0.812 523 L CB 0.324 42.477 42.059 0.156 0.000 1.125 523 L HN 0.739 nan 8.230 nan 0.000 0.452 524 E N 1.457 121.730 120.200 0.123 0.000 2.172 524 E HA -0.343 4.007 4.350 -0.000 0.000 0.213 524 E C 1.602 178.307 176.600 0.176 0.000 1.051 524 E CA 2.291 58.755 56.400 0.106 0.000 0.860 524 E CB -0.048 29.684 29.700 0.054 0.000 0.755 524 E HN 0.849 nan 8.360 nan 0.000 0.462 525 H N -0.801 118.302 119.070 0.056 0.000 2.570 525 H HA 0.068 4.624 4.556 -0.000 0.000 0.280 525 H C 1.176 176.538 175.328 0.057 0.000 1.038 525 H CA 1.205 57.307 56.048 0.089 0.000 1.186 525 H CB -0.873 28.984 29.762 0.157 0.000 1.339 525 H HN 0.359 nan 8.280 nan 0.000 0.615 526 G N -0.658 108.131 108.800 -0.018 0.000 2.147 526 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 526 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 526 G C -0.677 173.851 174.900 -0.619 0.000 1.005 526 G CA 0.354 45.279 45.100 -0.291 0.000 0.713 526 G HN 0.558 nan 8.290 nan 0.000 0.515 527 Y N -1.496 118.607 120.300 -0.328 0.000 2.562 527 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 527 Y C 0.940 176.829 175.900 -0.019 0.000 1.045 527 Y CA -1.083 56.841 58.100 -0.293 0.000 1.028 527 Y CB 1.186 39.309 38.460 -0.560 0.000 1.297 527 Y HN 0.280 nan 8.280 nan 0.000 0.463 528 c N 1.747 120.465 118.600 0.197 0.000 2.652 528 c HA 0.800 5.370 4.570 -0.000 0.000 0.412 528 c C 0.914 175.110 174.090 0.178 0.000 1.294 528 c CA 0.197 56.617 56.329 0.153 0.000 2.127 528 c CB -0.439 42.129 42.510 0.097 0.000 2.691 528 c HN 0.974 nan 8.230 nan 0.000 0.615 529 G N 0.000 108.881 108.800 0.135 0.000 0.000 529 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 529 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 529 G CA 0.000 45.161 45.100 0.102 0.000 0.000 529 G HN 0.000 nan 8.290 nan 0.000 0.000