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 1im9_1_C DATA FIRST_RESID 1 DATA SEQUENCE QYDDAVYKL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.063 176.000 0.105 0.000 1.003 1 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 2 Y N 2.436 122.745 120.300 0.014 0.000 2.811 2 Y HA -0.061 4.489 4.550 -0.000 0.000 0.334 2 Y C 0.613 176.525 175.900 0.020 0.000 1.247 2 Y CA 0.818 58.929 58.100 0.019 0.000 1.526 2 Y CB 0.537 39.008 38.460 0.018 0.000 1.284 2 Y HN 0.497 nan 8.280 nan 0.000 0.586 3 D N 4.119 124.288 120.400 -0.385 0.000 2.434 3 D HA -0.083 4.557 4.640 0.000 0.000 0.252 3 D C 0.466 176.712 176.300 -0.089 0.000 1.185 3 D CA 0.091 53.948 54.000 -0.238 0.000 0.886 3 D CB 0.560 41.176 40.800 -0.307 0.000 1.148 3 D HN 0.700 nan 8.370 nan 0.000 0.483 4 D N 1.963 122.381 120.400 0.031 0.000 2.363 4 D HA 0.054 4.694 4.640 0.000 0.000 0.226 4 D C -0.080 176.259 176.300 0.065 0.000 1.020 4 D CA -0.307 53.748 54.000 0.091 0.000 0.892 4 D CB 0.049 40.888 40.800 0.065 0.000 0.900 4 D HN 0.266 nan 8.370 nan 0.000 0.531 5 A N 0.862 123.703 122.820 0.034 0.000 2.260 5 A HA 0.544 4.864 4.320 0.000 0.000 0.314 5 A C 0.209 177.821 177.584 0.046 0.000 1.257 5 A CA -0.821 51.237 52.037 0.034 0.000 0.871 5 A CB 0.973 19.987 19.000 0.024 0.000 1.166 5 A HN 0.410 nan 8.150 nan 0.000 0.522 6 V N 2.026 121.952 119.914 0.021 0.000 2.572 6 V HA 0.486 4.606 4.120 0.000 0.000 0.291 6 V C -0.272 175.812 176.094 -0.016 0.000 1.039 6 V CA -0.539 61.731 62.300 -0.049 0.000 1.055 6 V CB -0.568 31.202 31.823 -0.089 0.000 0.969 6 V HN 0.796 nan 8.190 nan 0.000 0.482 7 Y N 2.519 122.837 120.300 0.031 0.000 2.299 7 Y HA 0.767 5.317 4.550 0.000 0.000 0.326 7 Y C 0.021 175.932 175.900 0.018 0.000 1.164 7 Y CA -1.526 56.584 58.100 0.016 0.000 1.234 7 Y CB 0.852 39.317 38.460 0.009 0.000 1.219 7 Y HN 0.686 nan 8.280 nan 0.000 0.497 8 K N 5.829 126.346 120.400 0.196 0.000 2.604 8 K HA 0.410 4.730 4.320 0.000 0.000 0.247 8 K C -0.928 175.745 176.600 0.123 0.000 0.956 8 K CA -0.459 55.901 56.287 0.122 0.000 0.896 8 K CB 1.554 34.086 32.500 0.053 0.000 1.131 8 K HN 0.671 nan 8.250 nan 0.000 0.440 9 L N 0.000 121.306 121.223 0.138 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.892 54.840 0.086 0.000 0.813 9 L CB 0.000 42.109 42.059 0.083 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502