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 5cha_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPV 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.770 109.570 108.800 -0.000 0.000 4.398 2 G HA2 0.297 4.257 3.960 -0.000 0.000 0.224 2 G HA3 0.297 4.257 3.960 -0.000 0.000 0.224 2 G C -0.698 174.202 174.900 -0.000 0.000 0.991 2 G CA 0.647 45.747 45.100 -0.000 0.000 1.262 2 G HN 0.947 9.237 8.290 -0.000 0.000 0.704 3 V N 3.118 123.032 119.914 -0.000 0.000 2.289 3 V HA 0.409 4.529 4.120 -0.000 0.000 0.272 3 V C -1.556 174.538 176.094 -0.000 0.000 1.026 3 V CA -1.464 60.836 62.300 -0.000 0.000 0.807 3 V CB 1.288 33.111 31.823 -0.000 0.000 1.044 3 V HN 0.354 8.544 8.190 -0.000 0.000 0.443 4 P HA 0.207 4.627 4.420 -0.000 0.000 0.268 4 P C 0.792 178.092 177.300 -0.000 0.000 1.204 4 P CA -0.080 63.020 63.100 -0.000 0.000 0.768 4 P CB 1.558 33.258 31.700 -0.000 0.000 0.842 5 A N 3.633 126.453 122.820 -0.000 0.000 1.930 5 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 5 A C 1.250 178.834 177.584 -0.000 0.000 1.175 5 A CA 0.811 52.848 52.037 -0.000 0.000 0.627 5 A CB -0.649 18.351 19.000 -0.000 0.000 0.815 5 A HN 0.598 8.748 8.150 -0.000 0.000 0.443 6 I N 1.189 121.759 120.570 -0.000 0.000 2.307 6 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 6 I C -0.645 175.472 176.117 -0.000 0.000 1.054 6 I CA -0.302 60.998 61.300 -0.000 0.000 1.218 6 I CB 1.262 39.262 38.000 -0.000 0.000 1.398 6 I HN 0.271 8.481 8.210 -0.000 0.000 0.475 7 Q N 6.939 126.739 119.800 -0.000 0.000 2.289 7 Q HA 0.246 4.586 4.340 -0.000 0.000 0.273 7 Q C -2.004 173.996 176.000 -0.000 0.000 1.029 7 Q CA -1.463 54.340 55.803 -0.000 0.000 0.896 7 Q CB -0.227 28.511 28.738 -0.000 0.000 1.182 7 Q HN 0.374 8.644 8.270 -0.000 0.000 0.385 8 P HA 0.287 4.707 4.420 -0.000 0.000 0.268 8 P C -0.859 176.441 177.300 -0.000 0.000 1.208 8 P CA 0.026 63.126 63.100 -0.000 0.000 0.777 8 P CB 0.370 32.070 31.700 -0.000 0.000 0.875 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556