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 2rqu_1_B DATA FIRST_RESID 1578 DATA SEQUENCE CIISAMPTKS SRKAKKPAQ 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 1578 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1578 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1578 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1578 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 1579 I N 4.109 124.679 120.570 -0.000 0.000 2.618 1579 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 1579 I C -0.112 176.005 176.117 -0.000 0.000 1.146 1579 I CA -0.224 61.076 61.300 -0.000 0.000 1.425 1579 I CB 0.629 38.629 38.000 -0.000 0.000 1.383 1579 I HN 0.047 8.257 8.210 -0.000 0.000 0.562 1580 I N 7.994 128.564 120.570 -0.000 0.000 2.441 1580 I HA -0.028 4.142 4.170 -0.000 0.000 0.287 1580 I C -0.122 175.995 176.117 -0.000 0.000 1.049 1580 I CA -0.101 61.199 61.300 -0.000 0.000 1.381 1580 I CB 0.130 38.130 38.000 -0.000 0.000 1.409 1580 I HN 0.163 8.373 8.210 -0.000 0.000 0.523 1581 S N 3.487 119.187 115.700 -0.000 0.000 3.416 1581 S HA -0.313 4.157 4.470 -0.000 0.000 0.627 1581 S C -1.015 173.585 174.600 -0.000 0.000 2.746 1581 S CA 0.442 58.642 58.200 -0.000 0.000 3.896 1581 S CB 0.253 63.453 63.200 -0.000 0.000 0.264 1581 S HN 0.041 8.351 8.310 -0.000 0.000 1.229 1582 A N 0.759 123.579 122.820 -0.000 0.000 2.320 1582 A HA 0.170 4.490 4.320 -0.000 0.000 0.334 1582 A C -1.380 176.204 177.584 -0.000 0.000 1.147 1582 A CA -0.371 51.666 52.037 -0.000 0.000 0.820 1582 A CB 0.703 19.703 19.000 -0.000 0.000 1.218 1582 A HN 0.060 8.210 8.150 -0.000 0.000 0.482 1583 M N 3.668 123.268 119.600 -0.000 0.000 2.261 1583 M HA -0.015 4.465 4.480 -0.000 0.000 0.350 1583 M C -1.107 175.193 176.300 -0.000 0.000 1.343 1583 M CA -0.717 54.583 55.300 -0.000 0.000 1.003 1583 M CB 0.475 33.075 32.600 -0.000 0.000 1.848 1583 M HN 0.040 8.330 8.290 -0.000 0.000 0.456 1584 P HA 0.271 4.691 4.420 -0.000 0.000 0.293 1584 P C -1.255 176.045 177.300 -0.000 0.000 1.304 1584 P CA -0.804 62.296 63.100 -0.000 0.000 0.767 1584 P CB 0.804 32.504 31.700 -0.000 0.000 1.247 1585 T N 0.540 115.094 114.554 -0.000 0.000 2.794 1585 T HA 0.049 4.399 4.350 -0.000 0.000 0.280 1585 T C -0.857 173.843 174.700 -0.000 0.000 0.987 1585 T CA -0.591 61.509 62.100 -0.000 0.000 0.993 1585 T CB 1.093 69.961 68.868 -0.000 0.000 0.939 1585 T HN -0.085 8.155 8.240 -0.000 0.000 0.449 1586 K N 6.382 126.782 120.400 -0.000 0.000 2.366 1586 K HA -0.078 4.242 4.320 -0.000 0.000 0.279 1586 K C 0.230 176.830 176.600 -0.000 0.000 1.098 1586 K CA 0.659 56.947 56.287 -0.000 0.000 1.087 1586 K CB 0.133 32.633 32.500 -0.000 0.000 0.901 1586 K HN 0.460 8.710 8.250 -0.000 0.000 0.463 1587 S N 5.931 121.631 115.700 -0.000 0.000 2.595 1587 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 1587 S C -0.643 173.957 174.600 -0.000 0.000 0.974 1587 S CA 0.955 59.155 58.200 -0.000 0.000 0.942 1587 S CB 0.279 63.479 63.200 -0.000 0.000 0.766 1587 S HN 0.495 8.805 8.310 -0.000 0.000 0.536 1588 S N 0.937 116.637 115.700 -0.000 0.000 2.994 1588 S HA -0.239 4.231 4.470 -0.000 0.000 0.848 1588 S C -0.943 173.657 174.600 -0.000 0.000 0.929 1588 S CA 0.388 58.588 58.200 -0.000 0.000 1.388 1588 S CB 0.483 63.683 63.200 -0.000 0.000 1.001 1588 S HN -0.368 7.834 8.310 -0.000 0.107 0.347 1589 R N 3.593 124.093 120.500 -0.000 0.000 2.413 1589 R HA -0.207 4.133 4.340 -0.000 0.000 0.333 1589 R C 1.225 177.525 176.300 -0.000 0.000 1.074 1589 R CA 0.800 56.900 56.100 -0.000 0.000 0.982 1589 R CB 0.186 30.486 30.300 -0.000 0.000 0.981 1589 R HN 0.383 8.653 8.270 -0.000 0.000 0.452 1590 K N 7.260 127.660 120.400 -0.000 0.000 2.152 1590 K HA -0.360 3.960 4.320 -0.000 0.000 0.206 1590 K C 1.776 178.376 176.600 -0.000 0.000 1.048 1590 K CA 3.123 59.410 56.287 -0.000 0.000 0.933 1590 K CB -0.722 31.778 32.500 -0.000 0.000 0.721 1590 K HN 0.390 8.640 8.250 -0.000 0.000 0.447 1591 A N -2.332 120.488 122.820 -0.000 0.000 1.902 1591 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 1591 A C -0.269 177.315 177.584 -0.000 0.000 1.181 1591 A CA 1.918 53.955 52.037 -0.000 0.000 0.623 1591 A CB -0.356 18.644 19.000 -0.000 0.000 0.818 1591 A HN 0.219 8.346 8.150 -0.000 0.023 0.443 1592 K N -1.601 118.799 120.400 -0.000 0.000 2.130 1592 K HA 0.075 4.395 4.320 -0.000 0.000 0.268 1592 K C -1.289 175.311 176.600 -0.000 0.000 0.983 1592 K CA -0.363 55.924 56.287 -0.000 0.000 0.893 1592 K CB 0.808 33.308 32.500 -0.000 0.000 1.066 1592 K HN -0.562 7.563 8.250 -0.000 0.125 0.450 1593 K N 1.805 122.205 120.400 -0.000 0.000 2.182 1593 K HA 0.367 4.687 4.320 -0.000 0.000 0.262 1593 K C -1.545 175.055 176.600 -0.000 0.000 0.957 1593 K CA -3.350 52.937 56.287 -0.000 0.000 0.842 1593 K CB 0.129 32.629 32.500 -0.000 0.000 1.099 1593 K HN 0.173 8.423 8.250 -0.000 0.000 0.438 1594 P HA -0.059 4.361 4.420 -0.000 0.000 0.263 1594 P C -1.460 175.840 177.300 -0.000 0.000 1.345 1594 P CA 0.054 63.154 63.100 -0.000 0.000 1.119 1594 P CB -0.778 30.922 31.700 -0.000 0.000 1.363 1595 A N 5.399 128.219 122.820 -0.000 0.000 2.526 1595 A HA -0.111 4.209 4.320 -0.000 0.000 0.267 1595 A C -0.507 177.077 177.584 -0.000 0.000 1.095 1595 A CA 0.796 52.833 52.037 -0.000 0.000 0.775 1595 A CB -0.010 18.990 19.000 -0.000 0.000 1.036 1595 A HN -0.023 8.127 8.150 -0.000 0.000 0.510 1596 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 1596 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1596 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1596 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1596 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481