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 1ywo_1_P DATA FIRST_RESID 1 DATA SEQUENCE QPPVPPQRPM 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 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 P HA 0.387 4.807 4.420 -0.000 0.000 0.271 2 P C -2.297 175.003 177.300 -0.000 0.000 1.216 2 P CA -0.705 62.395 63.100 -0.000 0.000 0.771 2 P CB 0.230 31.930 31.700 -0.000 0.000 0.864 3 P HA 0.088 4.508 4.420 -0.000 0.000 0.270 3 P C -0.527 176.773 177.300 -0.000 0.000 1.223 3 P CA -0.326 62.774 63.100 -0.000 0.000 0.785 3 P CB 0.295 31.995 31.700 -0.000 0.000 0.923 4 V N 3.846 123.760 119.914 -0.000 0.000 2.470 4 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 4 V C -1.802 174.292 176.094 -0.000 0.000 1.040 4 V CA -1.148 61.152 62.300 -0.000 0.000 1.008 4 V CB -0.037 31.786 31.823 -0.000 0.000 0.990 4 V HN 0.609 8.799 8.190 -0.000 0.000 0.477 5 P HA 0.231 4.651 4.420 -0.000 0.000 0.267 5 P C -2.533 174.767 177.300 -0.000 0.000 1.205 5 P CA -1.042 62.058 63.100 -0.000 0.000 0.765 5 P CB -0.300 31.400 31.700 -0.000 0.000 0.828 6 P HA 0.009 4.429 4.420 -0.000 0.000 0.262 6 P C -0.182 177.118 177.300 -0.000 0.000 1.199 6 P CA 0.141 63.241 63.100 -0.000 0.000 0.763 6 P CB 0.284 31.984 31.700 -0.000 0.000 0.790 7 Q N 3.622 123.422 119.800 -0.000 0.000 2.311 7 Q HA 0.048 4.388 4.340 -0.000 0.000 0.272 7 Q C -0.182 175.818 176.000 -0.000 0.000 1.012 7 Q CA -0.015 55.788 55.803 -0.000 0.000 0.891 7 Q CB 0.471 29.209 28.738 -0.000 0.000 1.201 7 Q HN 0.334 8.604 8.270 -0.000 0.000 0.391 8 R N 4.521 125.021 120.500 -0.000 0.000 2.308 8 R HA 0.365 4.705 4.340 -0.000 0.000 0.305 8 R C -1.909 174.391 176.300 -0.000 0.000 1.053 8 R CA -1.496 54.605 56.100 -0.000 0.000 0.957 8 R CB 0.488 30.788 30.300 -0.000 0.000 1.022 8 R HN 0.591 8.861 8.270 -0.000 0.000 0.461 9 P HA 0.185 4.605 4.420 -0.000 0.000 0.276 9 P C -0.558 176.742 177.300 -0.000 0.000 1.252 9 P CA -0.381 62.719 63.100 -0.000 0.000 0.802 9 P CB 0.777 32.477 31.700 -0.000 0.000 1.035 10 M N 0.000 119.600 119.600 -0.000 0.000 2.572 10 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 10 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 10 M HN 0.000 8.290 8.290 -0.000 0.000 0.411