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 2eze_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPTPKRPRGR PKGSKNKGAA KTRKT 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 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 P HA 0.102 4.522 4.420 -0.000 0.000 0.206 4 P C -0.460 176.840 177.300 -0.000 0.000 1.209 4 P CA 1.465 64.565 63.100 -0.000 0.000 0.923 4 P CB -0.407 31.294 31.700 -0.000 0.000 0.761 5 T N -2.674 111.880 114.554 -0.000 0.000 2.889 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.291 5 T C -0.950 173.750 174.700 -0.000 0.000 0.995 5 T CA -2.775 59.325 62.100 -0.000 0.000 1.092 5 T CB 0.370 69.238 68.868 -0.000 0.000 0.954 5 T HN -0.416 7.824 8.240 -0.000 0.000 0.506 6 P HA -0.088 4.332 4.420 -0.000 0.000 0.203 6 P C 0.091 177.391 177.300 -0.000 0.000 1.211 6 P CA 0.976 64.076 63.100 -0.000 0.000 0.913 6 P CB 0.292 31.992 31.700 -0.000 0.000 0.745 7 K N -0.123 120.277 120.400 -0.000 0.000 2.234 7 K HA 0.082 4.402 4.320 -0.000 0.000 0.282 7 K C -0.149 176.451 176.600 -0.000 0.000 1.039 7 K CA -0.330 55.957 56.287 -0.000 0.000 0.928 7 K CB 0.416 32.916 32.500 -0.000 0.000 1.039 7 K HN -0.076 8.174 8.250 -0.000 0.000 0.470 8 R N 4.883 125.383 120.500 -0.000 0.000 2.490 8 R HA 0.149 4.489 4.340 -0.000 0.000 0.278 8 R C -1.223 175.077 176.300 -0.000 0.000 1.069 8 R CA -1.852 54.248 56.100 -0.000 0.000 1.080 8 R CB -0.559 29.741 30.300 -0.000 0.000 1.030 8 R HN 0.188 8.458 8.270 -0.000 0.000 0.491 9 P HA 0.079 4.499 4.420 -0.000 0.000 0.274 9 P C -0.816 176.484 177.300 -0.000 0.000 1.246 9 P CA -0.539 62.561 63.100 -0.000 0.000 0.795 9 P CB 0.634 32.334 31.700 -0.000 0.000 1.006 10 R N -0.349 120.151 120.500 -0.000 0.000 2.390 10 R HA 0.037 4.377 4.340 -0.000 0.000 0.291 10 R C 0.365 176.665 176.300 -0.000 0.000 1.070 10 R CA 0.390 56.490 56.100 -0.000 0.000 1.014 10 R CB 0.245 30.545 30.300 -0.000 0.000 1.007 10 R HN 0.304 8.574 8.270 -0.000 0.000 0.466 11 G N 1.643 110.443 108.800 -0.000 0.000 2.321 11 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.298 11 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.298 11 G C -2.126 172.774 174.900 -0.000 0.000 1.385 11 G CA -0.794 44.306 45.100 -0.000 0.000 0.856 11 G HN -0.031 8.259 8.290 -0.000 0.000 0.584 12 R N 1.412 121.912 120.500 -0.000 0.000 2.207 12 R HA 0.279 4.619 4.340 -0.000 0.000 0.334 12 R C -1.527 174.773 176.300 -0.000 0.000 1.013 12 R CA -1.607 54.492 56.100 -0.000 0.000 0.858 12 R CB 0.411 30.711 30.300 -0.000 0.000 1.094 12 R HN 0.122 8.392 8.270 -0.000 0.000 0.457 13 P HA -0.182 4.238 4.420 -0.000 0.000 0.273 13 P C -0.717 176.583 177.300 -0.000 0.000 1.237 13 P CA -0.258 62.842 63.100 -0.000 0.000 0.813 13 P CB 0.578 32.278 31.700 -0.000 0.000 0.930 14 K N 0.026 120.426 120.400 -0.000 0.000 2.258 14 K HA -0.085 4.235 4.320 -0.000 0.000 0.284 14 K C 1.146 177.746 176.600 -0.000 0.000 1.051 14 K CA 0.057 56.344 56.287 -0.000 0.000 0.923 14 K CB -0.104 32.396 32.500 -0.000 0.000 1.046 14 K HN -0.008 8.242 8.250 -0.000 0.000 0.474 15 G N 4.337 113.137 108.800 -0.000 0.000 2.137 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 15 G C -0.554 174.346 174.900 -0.000 0.000 1.002 15 G CA 0.057 45.157 45.100 -0.000 0.000 0.702 15 G HN 0.332 8.622 8.290 -0.000 0.000 0.515 16 S N 0.921 116.621 115.700 -0.000 0.000 2.439 16 S HA -0.002 4.468 4.470 -0.000 0.000 0.282 16 S C -0.300 174.300 174.600 -0.000 0.000 1.170 16 S CA -0.272 57.928 58.200 -0.000 0.000 1.054 16 S CB 0.351 63.551 63.200 -0.000 0.000 0.956 16 S HN -0.225 8.085 8.310 -0.000 0.000 0.490 17 K N 6.595 126.995 120.400 -0.000 0.000 2.098 17 K HA 0.133 4.453 4.320 -0.000 0.000 0.261 17 K C -0.662 175.938 176.600 -0.000 0.000 0.987 17 K CA -1.104 55.183 56.287 -0.000 0.000 0.916 17 K CB 0.926 33.426 32.500 -0.000 0.000 1.039 17 K HN 0.094 8.344 8.250 -0.000 0.000 0.455 18 N N 1.639 120.339 118.700 -0.000 0.000 2.497 18 N HA -0.032 4.708 4.740 -0.000 0.000 0.271 18 N C 0.274 175.784 175.510 -0.000 0.000 1.142 18 N CA -0.003 53.047 53.050 -0.000 0.000 0.965 18 N CB 0.157 38.644 38.487 -0.000 0.000 1.077 18 N HN 0.134 8.514 8.380 -0.000 0.000 0.462 19 K N 3.984 124.384 120.400 -0.000 0.000 2.107 19 K HA 0.001 4.321 4.320 -0.000 0.000 0.211 19 K C 0.615 177.215 176.600 -0.000 0.000 1.024 19 K CA 0.332 56.619 56.287 -0.000 0.000 0.953 19 K CB 0.428 32.928 32.500 -0.000 0.000 0.831 19 K HN 0.243 8.493 8.250 -0.000 0.000 0.454 20 G N -0.654 108.146 108.800 -0.000 0.000 2.355 20 G HA2 0.074 4.034 3.960 -0.000 0.000 0.276 20 G HA3 0.074 4.034 3.960 -0.000 0.000 0.276 20 G C -1.059 173.841 174.900 -0.000 0.000 1.198 20 G CA -0.605 44.495 45.100 -0.000 0.000 0.876 20 G HN -0.271 8.019 8.290 -0.000 0.000 0.478 21 A N 2.946 125.766 122.820 -0.000 0.000 2.362 21 A HA 0.119 4.439 4.320 -0.000 0.000 0.276 21 A C -0.185 177.399 177.584 -0.000 0.000 1.153 21 A CA -0.356 51.681 52.037 -0.000 0.000 0.813 21 A CB 0.619 19.619 19.000 -0.000 0.000 1.081 21 A HN 0.168 8.318 8.150 -0.000 0.000 0.507 22 A N 2.441 125.261 122.820 -0.000 0.000 2.291 22 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 22 A C -0.218 177.366 177.584 -0.000 0.000 1.262 22 A CA 0.485 52.522 52.037 -0.000 0.000 0.867 22 A CB 0.040 19.040 19.000 -0.000 0.000 0.888 22 A HN 0.368 8.518 8.150 -0.000 0.000 0.487 23 K N -0.932 119.468 120.400 -0.000 0.000 2.127 23 K HA 0.097 4.417 4.320 -0.000 0.000 0.240 23 K C -0.231 176.369 176.600 -0.000 0.000 1.024 23 K CA -0.735 55.552 56.287 -0.000 0.000 0.918 23 K CB 0.572 33.072 32.500 -0.000 0.000 1.108 23 K HN -0.486 7.636 8.250 -0.000 0.128 0.485 24 T N 0.056 114.610 114.554 -0.000 0.000 2.909 24 T HA 0.049 4.399 4.350 -0.000 0.000 0.289 24 T C 0.300 175.000 174.700 -0.000 0.000 1.005 24 T CA -0.420 61.680 62.100 -0.000 0.000 1.084 24 T CB 0.523 69.391 68.868 -0.000 0.000 0.975 24 T HN -0.039 8.201 8.240 -0.000 0.000 0.509 25 R N 4.899 125.399 120.500 -0.000 0.000 2.543 25 R HA 0.226 4.566 4.340 -0.000 0.000 0.268 25 R C 0.066 176.366 176.300 -0.000 0.000 1.067 25 R CA -0.399 55.701 56.100 -0.000 0.000 1.142 25 R CB 0.949 31.249 30.300 -0.000 0.000 1.110 25 R HN 0.319 8.589 8.270 -0.000 0.000 0.549 26 K N 0.084 120.484 120.400 -0.000 0.000 2.057 26 K HA -0.059 4.261 4.320 -0.000 0.000 0.209 26 K C 0.860 177.460 176.600 -0.000 0.000 1.028 26 K CA 1.412 57.699 56.287 -0.000 0.000 0.950 26 K CB 0.001 32.501 32.500 -0.000 0.000 0.784 26 K HN 0.164 8.414 8.250 -0.000 0.000 0.448 27 T N 0.000 114.554 114.554 -0.000 0.000 0.000 27 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 27 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 27 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 27 T HN 0.000 8.240 8.240 -0.000 0.000 0.000