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 1muj_1_C DATA FIRST_RESID 87 DATA SEQUENCE PVSKMRMATP LLMQA 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 87 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 87 P C 0.000 177.300 177.300 -0.000 0.000 1.155 87 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 87 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 88 V N -0.393 119.521 119.914 -0.000 0.000 2.498 88 V HA 0.726 4.846 4.120 -0.000 0.000 0.279 88 V C 0.233 176.327 176.094 -0.000 0.000 1.048 88 V CA -0.298 62.002 62.300 -0.000 0.000 0.967 88 V CB 1.314 33.137 31.823 -0.000 0.000 0.988 88 V HN 0.417 8.607 8.190 -0.000 0.000 0.473 89 S N 4.315 120.015 115.700 -0.000 0.000 2.411 89 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 89 S C 0.203 174.803 174.600 -0.000 0.000 1.115 89 S CA -0.631 57.569 58.200 -0.000 0.000 1.071 89 S CB -0.237 62.963 63.200 -0.000 0.000 0.967 89 S HN 0.843 9.153 8.310 -0.000 0.000 0.488 90 K N 3.956 124.356 120.400 -0.000 0.000 2.414 90 K HA 0.182 4.502 4.320 -0.000 0.000 0.272 90 K C -0.073 176.527 176.600 -0.000 0.000 0.993 90 K CA 0.404 56.691 56.287 -0.000 0.000 0.964 90 K CB 0.433 32.933 32.500 -0.000 0.000 0.925 90 K HN 0.572 8.822 8.250 -0.000 0.000 0.487 91 M N 2.821 122.421 119.600 -0.000 0.000 2.268 91 M HA 0.299 4.779 4.480 -0.000 0.000 0.344 91 M C -0.144 176.156 176.300 -0.000 0.000 1.106 91 M CA -0.436 54.864 55.300 -0.000 0.000 1.010 91 M CB 1.711 34.311 32.600 -0.000 0.000 1.649 91 M HN 0.370 8.660 8.290 -0.000 0.000 0.443 92 R N 2.786 123.286 120.500 -0.000 0.000 2.598 92 R HA 0.696 5.036 4.340 -0.000 0.000 0.279 92 R C -0.456 175.844 176.300 -0.000 0.000 0.984 92 R CA -0.864 55.236 56.100 -0.000 0.000 0.999 92 R CB 1.554 31.854 30.300 -0.000 0.000 1.114 92 R HN 0.567 8.837 8.270 -0.000 0.000 0.493 93 M N 0.214 119.814 119.600 -0.000 0.000 2.662 93 M HA 0.624 5.104 4.480 -0.000 0.000 0.310 93 M C -0.677 175.623 176.300 -0.000 0.000 1.204 93 M CA -1.233 54.068 55.300 -0.000 0.000 0.891 93 M CB 1.200 33.800 32.600 -0.000 0.000 1.732 93 M HN 0.602 8.892 8.290 -0.000 0.000 0.467 94 A N 1.167 123.987 122.820 -0.000 0.000 2.406 94 A HA 0.569 4.889 4.320 -0.000 0.000 0.243 94 A C -0.143 177.441 177.584 -0.000 0.000 1.082 94 A CA -0.063 51.974 52.037 -0.000 0.000 0.786 94 A CB -0.350 18.650 19.000 -0.000 0.000 1.029 94 A HN 0.832 8.982 8.150 -0.000 0.000 0.495 95 T N 3.901 118.455 114.554 -0.000 0.000 2.842 95 T HA 0.513 4.863 4.350 -0.000 0.000 0.308 95 T C -2.365 172.335 174.700 -0.000 0.000 1.041 95 T CA -0.643 61.457 62.100 -0.000 0.000 0.964 95 T CB 0.851 69.719 68.868 -0.000 0.000 0.972 95 T HN 0.683 8.923 8.240 -0.000 0.000 0.460 96 P HA 0.242 4.662 4.420 -0.000 0.000 0.268 96 P C -0.633 176.667 177.300 -0.000 0.000 1.205 96 P CA -0.400 62.700 63.100 -0.000 0.000 0.771 96 P CB 0.951 32.651 31.700 -0.000 0.000 0.858 97 L N 2.307 123.530 121.223 -0.000 0.000 2.357 97 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 97 L C 0.721 177.591 176.870 -0.000 0.000 1.080 97 L CA -1.128 53.712 54.840 -0.000 0.000 0.803 97 L CB 0.557 42.616 42.059 -0.000 0.000 1.174 97 L HN 0.259 8.489 8.230 -0.000 0.000 0.443 98 L N 3.643 124.866 121.223 -0.000 0.000 2.305 98 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 98 L C 0.264 177.134 176.870 -0.000 0.000 1.085 98 L CA -0.195 54.645 54.840 -0.000 0.000 0.813 98 L CB 1.008 43.067 42.059 -0.000 0.000 1.157 98 L HN 0.592 8.822 8.230 -0.000 0.000 0.436 99 M N 2.705 122.305 119.600 -0.000 0.000 2.209 99 M HA 0.378 4.858 4.480 -0.000 0.000 0.355 99 M C -0.255 176.045 176.300 -0.000 0.000 1.171 99 M CA -0.765 54.535 55.300 -0.000 0.000 1.069 99 M CB 1.179 33.779 32.600 -0.000 0.000 1.622 99 M HN 0.619 8.909 8.290 -0.000 0.000 0.459 100 Q N 2.690 122.490 119.800 -0.000 0.000 2.333 100 Q HA 0.439 4.779 4.340 -0.000 0.000 0.299 100 Q C -0.683 175.317 176.000 -0.000 0.000 1.067 100 Q CA 0.098 55.901 55.803 -0.000 0.000 0.943 100 Q CB 0.365 29.104 28.738 -0.000 0.000 1.233 100 Q HN 0.830 9.100 8.270 -0.000 0.000 0.401 101 A N 0.000 122.820 122.820 -0.000 0.000 0.000 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 101 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 101 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 101 A HN 0.000 8.150 8.150 -0.000 0.000 0.000