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 3bvn_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRRWRRLTV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.320 176.300 0.034 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.316 30.300 0.026 0.000 0.687 2 R N 0.379 120.904 120.500 0.041 0.000 2.652 2 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 2 R C -0.158 176.187 176.300 0.075 0.000 1.129 2 R CA -0.778 55.353 56.100 0.052 0.000 1.200 2 R CB 0.453 30.786 30.300 0.055 0.000 1.146 2 R HN 0.300 nan 8.270 nan 0.000 0.581 3 R N 2.004 122.551 120.500 0.078 0.000 2.294 3 R HA 0.089 4.429 4.340 -0.000 0.000 0.319 3 R C -0.918 175.473 176.300 0.152 0.000 0.984 3 R CA -0.386 55.772 56.100 0.097 0.000 0.861 3 R CB 0.869 31.196 30.300 0.044 0.000 1.104 3 R HN 0.714 nan 8.270 nan 0.000 0.451 4 W N 7.321 128.621 121.300 -0.000 0.000 2.358 4 W HA 0.321 4.981 4.660 -0.000 0.000 0.307 4 W C -1.048 175.471 176.519 -0.000 0.000 1.203 4 W CA -0.704 56.641 57.345 -0.000 0.000 1.279 4 W CB 0.443 29.903 29.460 -0.000 0.000 1.264 4 W HN 0.479 nan 8.180 nan 0.000 0.474 5 R N 7.116 127.419 120.500 -0.327 0.000 2.371 5 R HA 0.214 4.554 4.340 -0.000 0.000 0.312 5 R C 1.429 177.327 176.300 -0.669 0.000 0.980 5 R CA -0.520 55.271 56.100 -0.515 0.000 0.867 5 R CB 0.872 31.035 30.300 -0.227 0.000 1.163 5 R HN 0.801 nan 8.270 nan 0.000 0.492 6 R N 2.811 122.670 120.500 -1.068 0.000 2.153 6 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 6 R C -0.006 176.097 176.300 -0.328 0.000 1.072 6 R CA 0.044 55.678 56.100 -0.776 0.000 0.990 6 R CB -0.105 29.723 30.300 -0.787 0.000 0.889 6 R HN 0.227 nan 8.270 nan 0.000 0.452 7 L N 3.484 124.532 121.223 -0.293 0.000 2.453 7 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 7 L C 0.583 177.382 176.870 -0.117 0.000 1.182 7 L CA 0.472 55.213 54.840 -0.165 0.000 0.858 7 L CB 1.142 43.114 42.059 -0.145 0.000 1.120 7 L HN 0.337 nan 8.230 nan 0.000 0.474 8 T N 0.511 115.019 114.554 -0.076 0.000 2.897 8 T HA 0.666 5.016 4.350 -0.000 0.000 0.278 8 T C 0.292 174.965 174.700 -0.045 0.000 0.981 8 T CA -0.664 61.405 62.100 -0.051 0.000 0.973 8 T CB 1.743 70.591 68.868 -0.032 0.000 1.092 8 T HN 0.457 nan 8.240 nan 0.000 0.543 9 V N 0.000 119.894 119.914 -0.033 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 9 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556