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 3ch1_1_L DATA FIRST_RESID 1 DATA SEQUENCE EGPRNQDWL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 G N 1.979 110.776 108.800 -0.005 0.000 2.616 2 G HA2 0.528 4.487 3.960 -0.000 0.000 0.268 2 G HA3 0.528 4.487 3.960 -0.000 0.000 0.268 2 G C -1.844 173.051 174.900 -0.010 0.000 1.213 2 G CA -0.556 44.541 45.100 -0.006 0.000 0.926 2 G HN 0.310 nan 8.290 nan 0.000 0.523 3 P HA 0.329 nan 4.420 nan 0.000 0.274 3 P C -0.806 176.481 177.300 -0.021 0.000 1.246 3 P CA -0.418 62.672 63.100 -0.017 0.000 0.795 3 P CB 1.132 32.821 31.700 -0.018 0.000 1.006 4 R N 1.587 122.069 120.500 -0.030 0.000 2.265 4 R HA 0.337 4.677 4.340 -0.000 0.000 0.328 4 R C -0.129 176.136 176.300 -0.058 0.000 0.969 4 R CA -0.708 55.368 56.100 -0.041 0.000 0.832 4 R CB 0.577 30.852 30.300 -0.042 0.000 1.139 4 R HN 0.420 nan 8.270 nan 0.000 0.457 5 N N 2.071 120.731 118.700 -0.067 0.000 2.508 5 N HA -0.015 4.725 4.740 -0.000 0.000 0.264 5 N C 0.284 175.702 175.510 -0.153 0.000 1.216 5 N CA 0.005 53.001 53.050 -0.090 0.000 0.943 5 N CB 0.938 39.380 38.487 -0.075 0.000 1.113 5 N HN 0.541 nan 8.380 nan 0.000 0.447 6 Q N 0.346 120.052 119.800 -0.158 0.000 2.985 6 Q HA 0.053 4.393 4.340 -0.000 0.000 0.318 6 Q C -0.483 175.313 176.000 -0.341 0.000 1.148 6 Q CA -0.169 55.510 55.803 -0.206 0.000 0.375 6 Q CB 0.011 28.667 28.738 -0.136 0.000 5.543 6 Q HN 0.578 nan 8.270 nan 0.000 0.322 7 D N -0.070 120.164 120.400 -0.276 0.000 2.400 7 D HA -0.049 4.591 4.640 -0.000 0.000 0.238 7 D C -0.476 175.684 176.300 -0.234 0.000 1.157 7 D CA 0.098 53.908 54.000 -0.316 0.000 0.889 7 D CB 0.352 41.089 40.800 -0.106 0.000 1.199 7 D HN 0.184 nan 8.370 nan 0.000 0.436 8 W N 2.908 124.208 121.300 -0.000 0.000 2.112 8 W HA 0.125 4.785 4.660 -0.000 0.000 0.349 8 W C 0.803 177.322 176.519 -0.000 0.000 1.289 8 W CA -0.666 56.679 57.345 -0.000 0.000 1.256 8 W CB -0.088 29.372 29.460 -0.000 0.000 1.148 8 W HN 0.254 nan 8.180 nan 0.000 0.590 9 L N 0.000 121.366 121.223 0.238 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.921 54.840 0.135 0.000 0.813 9 L CB 0.000 42.117 42.059 0.097 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502