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 1r2b_1_D DATA FIRST_RESID 1414 DATA SEQUENCE LVATVKEAGR SIHEIPR 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 1414 L HA 0.000 nan 4.340 nan 0.000 0.249 1414 L C 0.000 176.870 176.870 0.000 0.000 1.165 1414 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1414 L CB 0.000 42.059 42.059 0.000 0.000 0.961 1415 V N 2.530 122.444 119.914 0.000 0.000 2.612 1415 V HA 0.701 4.821 4.120 0.000 0.000 0.301 1415 V C 0.546 176.640 176.094 0.000 0.000 1.046 1415 V CA -0.437 61.863 62.300 0.000 0.000 0.946 1415 V CB 1.785 33.608 31.823 0.000 0.000 1.003 1415 V HN 0.802 nan 8.190 nan 0.000 0.459 1416 A N 2.835 125.655 122.820 0.000 0.000 2.363 1416 A HA 0.631 4.951 4.320 0.000 0.000 0.270 1416 A C 0.289 177.873 177.584 0.001 0.000 1.121 1416 A CA -0.133 51.904 52.037 0.001 0.000 0.800 1416 A CB 0.172 19.172 19.000 0.000 0.000 1.052 1416 A HN 0.798 nan 8.150 nan 0.000 0.493 1417 T N 1.468 116.022 114.554 0.001 0.000 2.859 1417 T HA 0.535 4.885 4.350 0.000 0.000 0.281 1417 T C -0.715 173.985 174.700 0.001 0.000 1.005 1417 T CA -0.339 61.761 62.100 0.001 0.000 1.025 1417 T CB 1.358 70.226 68.868 0.001 0.000 0.977 1417 T HN 0.880 nan 8.240 nan 0.000 0.458 1418 V N 3.454 123.369 119.914 0.001 0.000 2.686 1418 V HA 0.543 4.663 4.120 0.000 0.000 0.306 1418 V C -1.234 174.861 176.094 0.002 0.000 1.065 1418 V CA -0.854 61.447 62.300 0.001 0.000 0.894 1418 V CB 1.897 33.720 31.823 0.001 0.000 1.004 1418 V HN 0.780 nan 8.190 nan 0.000 0.424 1419 K N 3.783 124.184 120.400 0.002 0.000 2.130 1419 K HA 0.622 4.942 4.320 0.000 0.000 0.268 1419 K C -1.055 175.546 176.600 0.003 0.000 0.983 1419 K CA -0.603 55.685 56.287 0.002 0.000 0.893 1419 K CB 1.856 34.357 32.500 0.002 0.000 1.066 1419 K HN 0.658 nan 8.250 nan 0.000 0.450 1420 E N 1.217 121.419 120.200 0.003 0.000 2.191 1420 E HA 0.333 4.683 4.350 0.000 0.000 0.263 1420 E C -0.735 175.868 176.600 0.004 0.000 0.881 1420 E CA -0.429 55.973 56.400 0.004 0.000 0.757 1420 E CB 1.708 31.411 29.700 0.005 0.000 1.147 1420 E HN 0.605 nan 8.360 nan 0.000 0.414 1421 A N 3.533 126.355 122.820 0.004 0.000 2.220 1421 A HA 0.404 4.724 4.320 0.000 0.000 0.211 1421 A C 1.086 178.673 177.584 0.005 0.000 1.176 1421 A CA 0.468 52.508 52.037 0.004 0.000 0.834 1421 A CB -0.066 18.936 19.000 0.003 0.000 0.868 1421 A HN 0.566 nan 8.150 nan 0.000 0.488 1422 G N -0.385 108.419 108.800 0.006 0.000 2.599 1422 G HA2 0.396 4.357 3.960 0.000 0.000 0.264 1422 G HA3 0.396 4.357 3.960 0.000 0.000 0.264 1422 G C 0.125 175.030 174.900 0.010 0.000 1.200 1422 G CA -0.671 44.434 45.100 0.007 0.000 0.896 1422 G HN 0.594 nan 8.290 nan 0.000 0.536 1423 R N -0.893 119.614 120.500 0.012 0.000 2.537 1423 R HA 0.032 4.372 4.340 0.000 0.000 0.281 1423 R C 1.540 177.852 176.300 0.021 0.000 0.988 1423 R CA 0.798 56.908 56.100 0.016 0.000 1.077 1423 R CB 0.440 30.750 30.300 0.018 0.000 0.932 1423 R HN 0.530 nan 8.270 nan 0.000 0.409 1424 S N 5.080 120.795 115.700 0.024 0.000 2.486 1424 S HA 0.097 4.567 4.470 0.000 0.000 0.220 1424 S C 0.987 175.610 174.600 0.039 0.000 1.011 1424 S CA 0.226 58.441 58.200 0.026 0.000 0.921 1424 S CB -0.307 62.907 63.200 0.022 0.000 0.785 1424 S HN 0.615 nan 8.310 nan 0.000 0.517 1425 I N -1.451 119.156 120.570 0.063 0.000 3.279 1425 I HA 0.514 4.684 4.170 0.000 0.000 0.315 1425 I C -0.179 176.042 176.117 0.174 0.000 1.225 1425 I CA -1.573 59.795 61.300 0.114 0.000 0.947 1425 I CB 0.974 39.068 38.000 0.155 0.000 1.293 1425 I HN 0.280 nan 8.210 nan 0.000 0.468 1426 H N 0.009 119.079 119.070 -0.000 0.000 2.913 1426 H HA 0.253 4.809 4.556 -0.000 0.000 0.365 1426 H C -0.706 174.622 175.328 -0.000 0.000 1.155 1426 H CA -0.495 55.553 56.048 -0.000 0.000 1.417 1426 H CB 0.923 30.685 29.762 -0.000 0.000 1.386 1426 H HN 0.730 nan 8.280 nan 0.000 0.614 1427 E N 2.740 122.916 120.200 -0.039 0.000 2.134 1427 E HA 0.234 4.584 4.350 0.000 0.000 0.278 1427 E C -0.720 175.749 176.600 -0.218 0.000 0.959 1427 E CA -0.745 55.577 56.400 -0.130 0.000 0.783 1427 E CB 0.803 30.473 29.700 -0.051 0.000 1.095 1427 E HN 0.536 nan 8.360 nan 0.000 0.399 1428 I N 7.683 128.077 120.570 -0.293 0.000 2.363 1428 I HA 0.159 4.329 4.170 0.000 0.000 0.292 1428 I C -1.490 174.559 176.117 -0.114 0.000 1.075 1428 I CA -1.697 59.462 61.300 -0.235 0.000 1.333 1428 I CB 0.435 38.293 38.000 -0.237 0.000 1.415 1428 I HN 0.456 nan 8.210 nan 0.000 0.502 1429 P HA 0.128 nan 4.420 nan 0.000 0.270 1429 P C -0.176 177.102 177.300 -0.037 0.000 1.223 1429 P CA -0.397 62.676 63.100 -0.044 0.000 0.785 1429 P CB 0.748 32.432 31.700 -0.027 0.000 0.923 1430 R N 0.000 120.484 120.500 -0.027 0.000 0.000 1430 R HA 0.000 4.340 4.340 0.000 0.000 0.000 1430 R CA 0.000 56.087 56.100 -0.021 0.000 0.000 1430 R CB 0.000 30.290 30.300 -0.017 0.000 0.000 1430 R HN 0.000 nan 8.270 nan 0.000 0.000