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 1a1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE KPIVQYDNF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.598 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 P HA 0.225 nan 4.420 nan 0.000 0.273 2 P C -0.462 176.820 177.300 -0.029 0.000 1.250 2 P CA -0.635 62.461 63.100 -0.008 0.000 0.793 2 P CB 0.599 32.303 31.700 0.007 0.000 1.011 3 I N 0.274 120.813 120.570 -0.051 0.000 2.519 3 I HA 0.054 4.224 4.170 0.000 0.000 0.287 3 I C -0.252 175.758 176.117 -0.179 0.000 1.047 3 I CA -0.736 60.508 61.300 -0.093 0.000 1.381 3 I CB 1.010 38.956 38.000 -0.091 0.000 1.417 3 I HN -0.001 nan 8.210 nan 0.000 0.540 4 V N 8.128 127.921 119.914 -0.201 0.000 2.222 4 V HA 0.289 4.409 4.120 0.000 0.000 0.253 4 V C -0.034 175.771 176.094 -0.481 0.000 1.210 4 V CA -0.097 62.001 62.300 -0.338 0.000 1.079 4 V CB -0.271 31.473 31.823 -0.132 0.000 1.265 4 V HN 0.710 nan 8.190 nan 0.000 0.494 5 Q N 4.611 123.942 119.800 -0.781 0.000 2.313 5 Q HA 0.357 4.697 4.340 0.000 0.000 0.260 5 Q C -2.456 173.162 176.000 -0.636 0.000 0.972 5 Q CA -0.572 54.913 55.803 -0.529 0.000 0.886 5 Q CB 2.403 31.003 28.738 -0.231 0.000 1.373 5 Q HN 0.571 nan 8.270 nan 0.000 0.416 6 Y N 2.279 122.589 120.300 0.016 0.000 2.333 6 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 6 Y C -0.515 175.399 175.900 0.024 0.000 1.033 6 Y CA -0.766 57.343 58.100 0.015 0.000 1.224 6 Y CB 1.694 40.157 38.460 0.005 0.000 1.120 6 Y HN 0.361 nan 8.280 nan 0.000 0.457 7 D N 2.221 122.714 120.400 0.155 0.000 2.619 7 D HA 0.266 4.906 4.640 0.000 0.000 0.241 7 D C -0.900 175.489 176.300 0.148 0.000 1.087 7 D CA -0.742 53.335 54.000 0.129 0.000 0.851 7 D CB 2.119 42.977 40.800 0.096 0.000 1.474 7 D HN 0.556 nan 8.370 nan 0.000 0.478 8 N N 0.437 119.217 118.700 0.132 0.000 2.493 8 N HA 0.231 4.971 4.740 0.000 0.000 0.275 8 N C 0.055 175.733 175.510 0.280 0.000 1.186 8 N CA -0.429 52.711 53.050 0.151 0.000 0.978 8 N CB 0.850 39.393 38.487 0.092 0.000 1.184 8 N HN 0.191 nan 8.380 nan 0.000 0.487 9 F N 0.000 119.962 119.950 0.019 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.008 58.000 0.014 0.000 1.383 9 F CB 0.000 39.007 39.000 0.012 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574