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 3mlv_1_P DATA FIRST_RESID 304 DATA SEQUENCE RKRIRVXXGP GQTVY 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 304 R HA 0.000 nan 4.340 nan 0.000 0.208 304 R C 0.000 176.305 176.300 0.008 0.000 0.893 304 R CA 0.000 56.103 56.100 0.006 0.000 0.921 304 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 305 K N 2.220 122.620 120.400 0.001 0.000 2.442 305 K HA 0.119 4.439 4.320 0.000 0.000 0.198 305 K C 0.245 176.897 176.600 0.086 0.000 1.042 305 K CA 0.263 56.544 56.287 -0.010 0.000 0.958 305 K CB 0.150 32.583 32.500 -0.111 0.000 0.766 305 K HN 0.025 nan 8.250 nan 0.000 0.474 306 R N 1.421 121.976 120.500 0.092 0.000 2.504 306 R HA -0.106 4.234 4.340 0.000 0.000 0.302 306 R C -0.292 176.071 176.300 0.105 0.000 0.893 306 R CA 0.741 56.906 56.100 0.108 0.000 1.138 306 R CB -0.132 30.205 30.300 0.061 0.000 0.880 306 R HN 0.217 nan 8.270 nan 0.000 0.415 307 I N 3.975 124.620 120.570 0.126 0.000 2.382 307 I HA 0.242 4.412 4.170 0.000 0.000 0.285 307 I C 0.433 176.568 176.117 0.029 0.000 1.007 307 I CA -0.543 60.803 61.300 0.075 0.000 1.142 307 I CB 1.538 39.594 38.000 0.093 0.000 1.289 307 I HN 0.366 nan 8.210 nan 0.000 0.453 308 R N 6.663 127.176 120.500 0.020 0.000 2.233 308 R HA 0.509 4.849 4.340 0.000 0.000 0.334 308 R C -0.876 175.425 176.300 0.001 0.000 1.037 308 R CA -0.346 55.757 56.100 0.005 0.000 0.920 308 R CB 1.136 31.441 30.300 0.008 0.000 1.137 308 R HN 0.495 nan 8.270 nan 0.000 0.492 313 P HA 0.310 nan 4.420 nan 0.000 0.260 313 P C 0.929 178.225 177.300 -0.007 0.000 1.185 313 P CA 1.875 64.972 63.100 -0.005 0.000 0.763 313 P CB 0.723 32.421 31.700 -0.004 0.000 0.776 314 G N 2.513 111.309 108.800 -0.007 0.000 2.198 314 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 314 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 314 G C -0.214 174.678 174.900 -0.013 0.000 1.025 314 G CA -0.230 44.865 45.100 -0.008 0.000 0.769 314 G HN 0.604 nan 8.290 nan 0.000 0.507 315 Q N 0.015 119.806 119.800 -0.015 0.000 2.337 315 Q HA 0.557 4.897 4.340 0.000 0.000 0.264 315 Q C -0.581 175.403 176.000 -0.027 0.000 1.007 315 Q CA -0.293 55.496 55.803 -0.023 0.000 0.727 315 Q CB 2.017 30.741 28.738 -0.024 0.000 1.256 315 Q HN 0.169 nan 8.270 nan 0.000 0.467 316 T N 1.633 116.167 114.554 -0.034 0.000 2.841 316 T HA 0.597 4.947 4.350 0.000 0.000 0.283 316 T C -0.718 173.935 174.700 -0.079 0.000 1.000 316 T CA -0.472 61.606 62.100 -0.036 0.000 0.977 316 T CB 1.282 70.141 68.868 -0.014 0.000 0.979 316 T HN 0.239 nan 8.240 nan 0.000 0.446 317 V N 4.695 124.539 119.914 -0.116 0.000 2.540 317 V HA 0.644 4.764 4.120 0.000 0.000 0.302 317 V C -0.727 175.265 176.094 -0.171 0.000 1.035 317 V CA -0.792 61.334 62.300 -0.290 0.000 0.873 317 V CB 0.171 31.690 31.823 -0.507 0.000 0.992 317 V HN 1.078 nan 8.190 nan 0.000 0.428 318 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 318 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 318 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 318 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 318 Y HN 0.000 nan 8.280 nan 0.000 0.000