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 1a2c_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.395 110.204 108.800 0.015 0.000 2.175 2 G HA2 -0.216 3.746 3.960 0.004 0.000 0.265 2 G HA3 -0.216 3.746 3.960 0.004 0.000 0.265 2 G C -0.283 174.631 174.900 0.024 0.000 0.979 2 G CA 0.803 45.912 45.100 0.016 0.000 0.663 2 G HN 1.396 nan 8.290 nan 0.000 0.533 3 L N 0.703 121.945 121.223 0.031 0.000 2.301 3 L HA 0.481 4.823 4.340 0.004 0.000 0.278 3 L C 0.852 177.756 176.870 0.057 0.000 1.022 3 L CA -0.880 53.985 54.840 0.043 0.000 0.854 3 L CB 1.177 43.255 42.059 0.032 0.000 1.226 3 L HN 0.062 nan 8.230 nan 0.000 0.429 4 R N 3.659 124.214 120.500 0.091 0.000 2.389 4 R HA 0.149 4.491 4.340 0.004 0.000 0.295 4 R C -1.415 174.951 176.300 0.109 0.000 1.075 4 R CA -1.455 54.724 56.100 0.131 0.000 1.005 4 R CB 0.768 31.223 30.300 0.259 0.000 0.987 4 R HN 0.280 nan 8.270 nan 0.000 0.452 5 P HA -0.153 nan 4.420 nan 0.000 0.218 5 P C 0.487 177.765 177.300 -0.037 0.000 1.148 5 P CA 1.054 64.162 63.100 0.014 0.000 0.822 5 P CB 0.269 31.971 31.700 0.005 0.000 0.784 6 L N -3.591 117.583 121.223 -0.082 0.000 2.628 6 L HA 0.255 4.598 4.340 0.004 0.000 0.229 6 L C 1.122 177.575 176.870 -0.696 0.000 1.137 6 L CA 0.835 55.454 54.840 -0.369 0.000 0.909 6 L CB -0.610 41.169 42.059 -0.467 0.000 1.137 6 L HN -0.134 nan 8.230 nan 0.000 0.470 7 F N -1.943 118.007 119.950 -0.000 0.000 1.965 7 F HA 0.155 4.682 4.527 -0.000 0.000 0.237 7 F C 2.080 177.880 175.800 -0.000 0.000 1.132 7 F CA -0.186 57.814 58.000 -0.000 0.000 1.272 7 F CB -0.116 38.884 39.000 -0.000 0.000 1.657 7 F HN -0.245 nan 8.300 nan 0.000 0.525 8 E N 1.247 121.575 120.200 0.214 0.000 2.023 8 E HA -0.182 4.170 4.350 0.004 0.000 0.196 8 E C 1.740 178.379 176.600 0.064 0.000 1.003 8 E CA 1.687 58.152 56.400 0.109 0.000 0.809 8 E CB -0.268 29.483 29.700 0.085 0.000 0.755 8 E HN 0.167 nan 8.360 nan 0.000 0.449 9 K N 0.005 120.435 120.400 0.050 0.000 2.442 9 K HA -0.125 4.197 4.320 0.004 0.000 0.200 9 K C 1.233 177.836 176.600 0.005 0.000 1.045 9 K CA 1.055 57.356 56.287 0.022 0.000 0.937 9 K CB 0.084 32.593 32.500 0.016 0.000 0.757 9 K HN -0.017 nan 8.250 nan 0.000 0.474 10 K N -0.982 119.419 120.400 0.001 0.000 2.477 10 K HA 0.079 4.401 4.320 0.004 0.000 0.208 10 K C -0.047 176.552 176.600 -0.001 0.000 1.117 10 K CA 0.200 56.476 56.287 -0.017 0.000 1.039 10 K CB 1.320 33.786 32.500 -0.056 0.000 0.937 10 K HN -0.002 nan 8.250 nan 0.000 0.570 11 S N 1.072 116.786 115.700 0.023 0.000 3.812 11 S HA -0.139 4.333 4.470 0.004 0.000 0.341 11 S C -0.386 174.242 174.600 0.047 0.000 1.057 11 S CA 0.202 58.424 58.200 0.036 0.000 1.015 11 S CB -1.629 61.585 63.200 0.023 0.000 0.893 11 S HN 0.249 nan 8.310 nan 0.000 0.476 12 L N 1.489 122.758 121.223 0.076 0.000 2.334 12 L HA 0.655 4.997 4.340 0.004 0.000 0.276 12 L C 0.830 177.849 176.870 0.248 0.000 1.014 12 L CA -0.906 54.002 54.840 0.114 0.000 0.815 12 L CB 1.469 43.546 42.059 0.030 0.000 1.268 12 L HN 0.352 nan 8.230 nan 0.000 0.428 13 E N 0.723 121.049 120.200 0.209 0.000 3.262 13 E HA 0.804 5.156 4.350 0.004 0.000 0.257 13 E C -0.098 176.611 176.600 0.181 0.000 1.195 13 E CA -0.522 55.975 56.400 0.162 0.000 1.160 13 E CB 1.644 31.386 29.700 0.070 0.000 1.416 13 E HN 0.737 nan 8.360 nan 0.000 0.630 14 G N -1.389 107.409 108.800 -0.003 0.000 2.356 14 G HA2 0.314 4.276 3.960 0.004 0.000 0.266 14 G HA3 0.314 4.276 3.960 0.004 0.000 0.266 14 G C -0.479 174.420 174.900 -0.000 0.000 1.312 14 G CA -0.311 44.788 45.100 -0.002 0.000 0.922 14 G HN 0.597 nan 8.290 nan 0.000 0.480 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535