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 2ks9_1_B DATA FIRST_RESID 365 DATA SEQUENCE RPKPQQFFGL M 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 365 R HA 0.000 4.345 4.340 0.008 0.000 0.208 365 R C 0.000 176.305 176.300 0.008 0.000 0.893 365 R CA 0.000 56.104 56.100 0.007 0.000 0.921 365 R CB 0.000 30.304 30.300 0.006 0.000 0.687 366 P HA 0.133 4.557 4.420 0.008 0.000 0.271 366 P C -0.913 176.394 177.300 0.011 0.000 1.216 366 P CA -0.438 62.667 63.100 0.009 0.000 0.776 366 P CB 0.706 32.411 31.700 0.009 0.000 0.881 367 K N 2.781 123.188 120.400 0.012 0.000 2.436 367 K HA 0.031 4.360 4.320 0.016 0.000 0.275 367 K C -0.862 175.750 176.600 0.020 0.000 0.999 367 K CA -0.852 55.444 56.287 0.015 0.000 0.980 367 K CB -0.569 31.939 32.500 0.014 0.000 0.919 367 K HN 0.126 8.382 8.250 0.010 0.000 0.484 368 P HA -0.027 4.410 4.420 0.029 0.000 0.272 368 P C -1.425 175.898 177.300 0.039 0.000 1.223 368 P CA -0.461 62.658 63.100 0.032 0.000 0.784 368 P CB 0.838 32.559 31.700 0.035 0.000 0.923 369 Q N 1.913 121.740 119.800 0.045 0.000 2.313 369 Q HA -0.057 4.305 4.340 0.036 0.000 0.266 369 Q C -0.353 175.695 176.000 0.081 0.000 0.989 369 Q CA 0.438 56.272 55.803 0.051 0.000 0.890 369 Q CB 0.368 29.136 28.738 0.051 0.000 1.200 369 Q HN 0.079 8.376 8.270 0.044 0.000 0.396 370 Q N 5.036 124.882 119.800 0.077 0.000 2.340 370 Q HA 0.107 4.537 4.340 0.150 0.000 0.259 370 Q C -0.376 175.715 176.000 0.153 0.000 0.964 370 Q CA -1.321 54.557 55.803 0.125 0.000 0.900 370 Q CB 0.693 29.494 28.738 0.105 0.000 1.228 370 Q HN 0.278 8.578 8.270 0.049 0.000 0.449 371 F N 5.404 125.405 119.950 0.084 0.000 2.134 371 F HA -0.322 4.246 4.527 0.069 0.000 0.299 371 F C 1.313 177.224 175.800 0.185 0.000 1.097 371 F CA 3.119 61.172 58.000 0.089 0.000 1.264 371 F CB 0.527 39.551 39.000 0.040 0.000 1.001 371 F HN 0.499 9.005 8.300 0.344 0.000 0.479 372 F N -0.208 119.872 119.950 0.217 0.000 2.186 372 F HA -0.187 4.442 4.527 0.170 0.000 0.299 372 F C 1.215 177.031 175.800 0.027 0.000 1.090 372 F CA 0.891 58.967 58.000 0.127 0.000 1.307 372 F CB -1.131 37.931 39.000 0.104 0.000 1.019 372 F HN -0.071 8.528 8.300 0.497 0.000 0.489 373 G N -3.172 105.719 108.800 0.150 0.000 2.450 373 G HA2 -0.257 3.666 3.960 -0.062 0.000 0.220 373 G HA3 -0.257 3.708 3.960 0.008 0.000 0.220 373 G C -0.400 174.476 174.900 -0.040 0.000 1.130 373 G CA 0.323 45.423 45.100 0.001 0.000 0.760 373 G HN -0.153 8.160 8.290 0.209 0.101 0.557 374 L N 0.821 122.007 121.223 -0.061 0.000 2.455 374 L HA -0.175 4.103 4.340 -0.102 0.000 0.272 374 L C -0.887 175.929 176.870 -0.090 0.000 1.174 374 L CA 0.371 55.135 54.840 -0.127 0.000 0.869 374 L CB 0.714 42.603 42.059 -0.284 0.000 1.130 374 L HN -0.955 7.124 8.230 -0.046 0.124 0.474 375 M N 0.000 119.555 119.600 -0.075 0.000 0.000 375 M HA 0.000 4.461 4.480 -0.031 0.000 0.000 375 M CA 0.000 55.272 55.300 -0.047 0.000 0.000 375 M CB 0.000 32.573 32.600 -0.045 0.000 0.000 375 M HN 0.000 8.244 8.290 -0.077 0.000 0.000