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 1nrl_1_D DATA FIRST_RESID 682 DATA SEQUENCE SLTERHKILH RLLQE 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 682 S HA 0.000 nan 4.470 nan 0.000 0.327 682 S C 0.000 174.607 174.600 0.011 0.000 1.055 682 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 682 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 683 L N 1.723 122.962 121.223 0.027 0.000 2.046 683 L HA -0.092 4.248 4.340 0.000 0.000 0.208 683 L C 3.208 180.163 176.870 0.143 0.000 1.077 683 L CA 2.099 57.006 54.840 0.111 0.000 0.747 683 L CB -1.173 40.890 42.059 0.006 0.000 0.896 683 L HN 0.756 nan 8.230 nan 0.000 0.432 684 T N -2.699 111.823 114.554 -0.053 0.000 2.720 684 T HA -0.309 4.041 4.350 0.000 0.000 0.268 684 T C 1.671 176.279 174.700 -0.153 0.000 1.037 684 T CA 1.676 63.632 62.100 -0.241 0.000 1.144 684 T CB -0.400 68.100 68.868 -0.613 0.000 0.864 684 T HN 0.437 nan 8.240 nan 0.000 0.444 685 E N 0.951 121.092 120.200 -0.098 0.000 2.153 685 E HA -0.108 4.242 4.350 0.000 0.000 0.194 685 E C 2.366 178.934 176.600 -0.053 0.000 0.988 685 E CA 0.660 57.023 56.400 -0.060 0.000 0.811 685 E CB -0.020 29.651 29.700 -0.047 0.000 0.746 685 E HN 0.511 nan 8.360 nan 0.000 0.466 686 R N -0.939 119.522 120.500 -0.065 0.000 2.310 686 R HA 0.059 4.399 4.340 0.000 0.000 0.202 686 R C -0.020 175.984 176.300 -0.493 0.000 0.933 686 R CA 0.292 56.249 56.100 -0.238 0.000 1.054 686 R CB 0.262 30.398 30.300 -0.273 0.000 0.985 686 R HN 0.211 nan 8.270 nan 0.000 0.489 687 H N -0.967 118.095 119.070 -0.013 0.000 2.511 687 H HA 0.234 4.790 4.556 0.000 0.000 0.228 687 H C 0.155 175.510 175.328 0.044 0.000 1.424 687 H CA -0.441 55.614 56.048 0.011 0.000 1.321 687 H CB 0.684 30.452 29.762 0.011 0.000 1.720 687 H HN -0.130 nan 8.280 nan 0.000 0.512 688 K N 0.595 121.052 120.400 0.096 0.000 2.044 688 K HA -0.158 4.162 4.320 0.000 0.000 0.210 688 K C 1.342 178.022 176.600 0.133 0.000 1.049 688 K CA 1.694 58.053 56.287 0.120 0.000 0.927 688 K CB 0.053 32.592 32.500 0.065 0.000 0.713 688 K HN 0.425 nan 8.250 nan 0.000 0.443 689 I N 1.054 121.683 120.570 0.098 0.000 2.142 689 I HA -0.315 3.855 4.170 0.000 0.000 0.240 689 I C 2.304 178.474 176.117 0.089 0.000 1.078 689 I CA 1.316 62.662 61.300 0.076 0.000 1.343 689 I CB -0.425 37.610 38.000 0.058 0.000 1.046 689 I HN 0.125 nan 8.210 nan 0.000 0.405 690 L N -0.082 121.211 121.223 0.117 0.000 2.042 690 L HA -0.284 4.056 4.340 0.000 0.000 0.210 690 L C 2.796 179.742 176.870 0.125 0.000 1.076 690 L CA 1.521 56.421 54.840 0.100 0.000 0.749 690 L CB -0.933 41.180 42.059 0.091 0.000 0.893 690 L HN 0.343 nan 8.230 nan 0.000 0.432 691 H N 0.376 119.473 119.070 0.046 0.000 2.290 691 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 691 H C 2.412 177.753 175.328 0.021 0.000 1.087 691 H CA 2.050 58.117 56.048 0.032 0.000 1.291 691 H CB -0.035 29.752 29.762 0.042 0.000 1.369 691 H HN 0.089 nan 8.280 nan 0.000 0.492 692 R N -0.002 120.493 120.500 -0.008 0.000 2.080 692 R HA -0.107 4.233 4.340 0.000 0.000 0.236 692 R C 2.497 178.760 176.300 -0.061 0.000 1.137 692 R CA 1.735 57.786 56.100 -0.082 0.000 0.943 692 R CB -0.364 29.926 30.300 -0.017 0.000 0.846 692 R HN 0.383 nan 8.270 nan 0.000 0.431 693 L N 0.770 121.984 121.223 -0.014 0.000 2.042 693 L HA -0.230 4.110 4.340 0.000 0.000 0.210 693 L C 2.524 179.383 176.870 -0.019 0.000 1.076 693 L CA 1.278 56.112 54.840 -0.010 0.000 0.749 693 L CB -0.469 41.595 42.059 0.009 0.000 0.893 693 L HN 0.300 nan 8.230 nan 0.000 0.432 694 L N -0.849 120.365 121.223 -0.016 0.000 2.093 694 L HA -0.211 4.129 4.340 0.000 0.000 0.208 694 L C 2.689 179.532 176.870 -0.045 0.000 1.085 694 L CA 1.210 56.041 54.840 -0.015 0.000 0.755 694 L CB -0.455 41.615 42.059 0.020 0.000 0.904 694 L HN 0.349 nan 8.230 nan 0.000 0.435 695 Q N 0.123 119.861 119.800 -0.102 0.000 2.172 695 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 695 Q C 0.647 176.605 176.000 -0.071 0.000 0.964 695 Q CA 0.720 56.454 55.803 -0.115 0.000 0.855 695 Q CB 0.006 28.619 28.738 -0.209 0.000 0.918 695 Q HN 0.637 nan 8.270 nan 0.000 0.444 696 E N 0.000 120.164 120.200 -0.060 0.000 0.000 696 E HA 0.000 4.350 4.350 0.000 0.000 0.000 696 E CA 0.000 56.377 56.400 -0.039 0.000 0.000 696 E CB 0.000 29.680 29.700 -0.033 0.000 0.000 696 E HN 0.000 nan 8.360 nan 0.000 0.000