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 3m61_1_P DATA FIRST_RESID 1 DATA SEQUENCE cSARGLENHR Mc 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 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.074 174.090 -0.026 0.000 1.270 1 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 1 c CB 0.000 42.497 42.510 -0.022 0.000 2.134 2 S N 0.511 116.198 115.700 -0.022 0.000 2.597 2 S HA 0.716 5.186 4.470 -0.000 0.000 0.224 2 S C 0.275 174.865 174.600 -0.016 0.000 0.955 2 S CA 0.868 59.059 58.200 -0.015 0.000 0.933 2 S CB -0.135 63.058 63.200 -0.011 0.000 0.788 2 S HN 0.727 nan 8.310 nan 0.000 0.488 3 A N 0.734 123.540 122.820 -0.024 0.000 2.552 3 A HA 0.802 5.122 4.320 -0.000 0.000 0.288 3 A C -1.112 176.454 177.584 -0.030 0.000 1.193 3 A CA -1.077 50.947 52.037 -0.023 0.000 0.713 3 A CB 0.660 19.646 19.000 -0.023 0.000 1.305 3 A HN 0.420 nan 8.150 nan 0.000 0.424 4 R N -0.137 120.349 120.500 -0.024 0.000 2.484 4 R HA 0.438 4.778 4.340 -0.000 0.000 0.293 4 R C 1.071 177.348 176.300 -0.039 0.000 1.023 4 R CA 1.426 57.513 56.100 -0.023 0.000 1.037 4 R CB 0.090 30.382 30.300 -0.013 0.000 0.951 4 R HN 1.811 nan 8.270 nan 0.000 0.418 5 G N 1.625 110.397 108.800 -0.047 0.000 2.421 5 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.188 5 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.188 5 G C 0.244 175.032 174.900 -0.187 0.000 1.001 5 G CA -0.454 44.600 45.100 -0.076 0.000 0.693 5 G HN 0.461 nan 8.290 nan 0.000 0.479 6 L N 2.011 123.111 121.223 -0.204 0.000 3.267 6 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 6 L C 0.113 176.943 176.870 -0.067 0.000 1.260 6 L CA -0.590 54.009 54.840 -0.401 0.000 1.034 6 L CB 0.500 42.352 42.059 -0.345 0.000 1.413 6 L HN 0.119 nan 8.230 nan 0.000 0.594 7 E N 0.582 120.813 120.200 0.052 0.000 2.415 7 E HA -0.076 4.274 4.350 -0.000 0.000 0.262 7 E C 0.299 177.023 176.600 0.206 0.000 1.038 7 E CA -0.114 56.347 56.400 0.101 0.000 0.921 7 E CB 0.183 29.923 29.700 0.067 0.000 0.950 7 E HN 0.182 nan 8.360 nan 0.000 0.438 8 N N 0.900 119.674 118.700 0.123 0.000 2.735 8 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 8 N C -1.296 174.252 175.510 0.064 0.000 1.083 8 N CA 0.727 53.824 53.050 0.078 0.000 0.703 8 N CB -1.354 37.154 38.487 0.036 0.000 1.005 8 N HN 0.507 nan 8.380 nan 0.000 0.550 9 H N -0.183 118.887 119.070 -0.000 0.000 2.472 9 H HA 0.243 4.799 4.556 -0.000 0.000 0.338 9 H C 1.426 176.754 175.328 -0.000 0.000 1.133 9 H CA -0.243 55.805 56.048 -0.000 0.000 1.216 9 H CB 1.214 30.976 29.762 -0.000 0.000 1.497 9 H HN 0.359 nan 8.280 nan 0.000 0.500 10 R N 2.818 123.350 120.500 0.053 0.000 2.148 10 R HA -0.133 4.207 4.340 -0.000 0.000 0.227 10 R C 1.890 178.219 176.300 0.048 0.000 1.103 10 R CA 1.776 57.894 56.100 0.031 0.000 0.983 10 R CB -0.230 30.070 30.300 0.001 0.000 0.874 10 R HN 0.586 nan 8.270 nan 0.000 0.451 11 M N 1.010 120.655 119.600 0.074 0.000 2.062 11 M HA 0.017 4.497 4.480 -0.000 0.000 0.259 11 M C 1.101 177.428 176.300 0.044 0.000 1.076 11 M CA 1.119 56.451 55.300 0.054 0.000 1.122 11 M CB -0.710 31.922 32.600 0.054 0.000 1.312 11 M HN 0.055 nan 8.290 nan 0.000 0.412 12 c N 0.000 118.634 118.600 0.056 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 12 c CA 0.000 56.351 56.329 0.037 0.000 1.963 12 c CB 0.000 42.532 42.510 0.037 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568