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 1vl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQLHSNKR 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 4.413 4.350 0.104 0.000 0.291 1 E C 0.000 176.745 176.600 0.242 0.000 1.382 1 E CA 0.000 56.501 56.400 0.168 0.000 0.976 1 E CB 0.000 29.829 29.700 0.216 0.000 0.812 2 S N 1.982 117.766 115.700 0.140 0.000 2.426 2 S HA -0.483 4.052 4.470 0.109 0.000 0.259 2 S C 1.730 176.367 174.600 0.062 0.000 1.096 2 S CA 3.811 62.067 58.200 0.094 0.000 1.219 2 S CB -0.515 62.716 63.200 0.051 0.000 1.124 2 S HN 0.338 8.708 8.310 0.100 0.000 0.436 3 Q N 0.641 120.456 119.800 0.025 0.000 2.096 3 Q HA -0.245 4.094 4.340 -0.003 0.000 0.204 3 Q C 2.122 178.090 176.000 -0.054 0.000 0.982 3 Q CA 3.173 58.971 55.803 -0.009 0.000 0.850 3 Q CB -0.513 28.219 28.738 -0.011 0.000 0.901 3 Q HN 0.460 8.747 8.270 0.029 0.000 0.422 4 L N -2.080 119.078 121.223 -0.108 0.000 2.027 4 L HA -0.352 3.869 4.340 -0.199 0.000 0.206 4 L C 2.453 179.058 176.870 -0.442 0.000 1.074 4 L CA 3.123 57.792 54.840 -0.285 0.000 0.745 4 L CB -0.075 41.785 42.059 -0.332 0.000 0.898 4 L HN -0.328 7.761 8.230 -0.054 0.109 0.433 5 H N -2.787 116.283 119.070 -0.000 0.000 2.547 5 H HA -0.099 4.457 4.556 -0.000 0.000 0.272 5 H C 1.489 176.817 175.328 -0.000 0.000 0.989 5 H CA 2.633 58.681 56.048 -0.000 0.000 1.214 5 H CB -0.035 29.727 29.762 -0.000 0.000 1.389 5 H HN 0.666 8.704 8.280 -0.224 0.108 0.577 6 S N 0.007 115.724 115.700 0.028 0.000 2.371 6 S HA -0.205 4.281 4.470 0.026 0.000 0.224 6 S C 1.130 175.721 174.600 -0.015 0.000 1.029 6 S CA 3.170 61.376 58.200 0.010 0.000 0.978 6 S CB 0.156 63.361 63.200 0.008 0.000 0.833 6 S HN 0.163 8.259 8.310 0.009 0.219 0.466 7 N N 0.531 119.202 118.700 -0.048 0.000 2.036 7 N HA -0.281 4.439 4.740 -0.034 0.000 0.195 7 N C 1.304 176.789 175.510 -0.041 0.000 1.037 7 N CA 2.314 55.332 53.050 -0.052 0.000 0.855 7 N CB 0.442 38.883 38.487 -0.076 0.000 1.033 7 N HN -0.119 8.028 8.380 -0.070 0.191 0.423 8 K N -2.348 118.017 120.400 -0.058 0.000 10.660 8 K HA -0.396 3.917 4.320 -0.012 0.000 0.523 8 K C -0.404 176.189 176.600 -0.013 0.000 0.379 8 K CA 2.395 58.672 56.287 -0.015 0.000 1.947 8 K CB -1.192 31.320 32.500 0.021 0.000 0.758 8 K HN 0.434 8.503 8.250 -0.106 0.117 1.189 9 R N 0.000 120.494 120.500 -0.011 0.000 2.786 9 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 9 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 9 R CB 0.000 30.300 30.300 0.000 0.000 0.687 9 R HN 0.000 8.195 8.270 -0.012 0.068 0.535