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 2bvx_1_L DATA FIRST_RESID 0 DATA SEQUENCE ACGLRPLFEK KSLEID 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.040 52.037 0.005 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 C N -4.614 114.693 119.300 0.011 0.000 0.168 1 C HA 0.406 4.866 4.460 -0.000 0.000 0.017 1 C C 2.139 177.138 174.990 0.015 0.000 0.171 1 C CA -0.117 58.908 59.018 0.013 0.000 0.499 1 C CB -0.843 26.903 27.740 0.010 0.000 3.212 1 C HN 2.824 nan 8.230 nan 0.000 1.118 2 G N 0.670 109.480 108.800 0.016 0.000 4.300 2 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 2 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 2 G C 0.195 175.111 174.900 0.027 0.000 1.344 2 G CA 0.939 46.050 45.100 0.017 0.000 1.014 2 G HN 2.076 nan 8.290 nan 0.000 0.641 3 L N 1.752 122.993 121.223 0.029 0.000 2.578 3 L HA 0.229 4.569 4.340 -0.000 0.000 0.279 3 L C 1.181 178.085 176.870 0.057 0.000 1.227 3 L CA 0.177 55.041 54.840 0.041 0.000 0.900 3 L CB 0.240 42.318 42.059 0.033 0.000 1.144 3 L HN 0.345 nan 8.230 nan 0.000 0.496 4 R N 4.440 124.995 120.500 0.092 0.000 2.346 4 R HA 0.233 4.573 4.340 -0.000 0.000 0.311 4 R C -1.640 174.717 176.300 0.095 0.000 0.983 4 R CA -1.719 54.458 56.100 0.128 0.000 0.880 4 R CB 1.206 31.655 30.300 0.248 0.000 1.100 4 R HN 0.332 nan 8.270 nan 0.000 0.453 5 P HA -0.191 nan 4.420 nan 0.000 0.215 5 P C 0.411 177.670 177.300 -0.068 0.000 1.163 5 P CA 1.434 64.531 63.100 -0.006 0.000 0.894 5 P CB 0.227 31.919 31.700 -0.013 0.000 0.791 6 L N -3.236 117.894 121.223 -0.156 0.000 2.783 6 L HA 0.207 4.546 4.340 -0.000 0.000 0.236 6 L C 0.581 176.965 176.870 -0.810 0.000 1.225 6 L CA 0.125 54.708 54.840 -0.428 0.000 1.026 6 L CB -0.341 41.404 42.059 -0.524 0.000 1.314 6 L HN -0.023 nan 8.230 nan 0.000 0.489 7 F N -1.482 118.468 119.950 -0.000 0.000 1.826 7 F HA 0.085 4.612 4.527 -0.000 0.000 0.231 7 F C 1.870 177.670 175.800 -0.000 0.000 1.252 7 F CA -0.286 57.714 58.000 -0.000 0.000 1.294 7 F CB 0.075 39.075 39.000 -0.000 0.000 1.951 7 F HN -0.228 nan 8.300 nan 0.000 0.188 8 E N 0.876 121.211 120.200 0.225 0.000 2.268 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 8 E C 1.552 178.193 176.600 0.068 0.000 0.995 8 E CA 0.947 57.416 56.400 0.115 0.000 0.836 8 E CB -0.092 29.660 29.700 0.087 0.000 0.763 8 E HN 0.206 nan 8.360 nan 0.000 0.491 9 K N 0.283 120.715 120.400 0.053 0.000 2.404 9 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 9 K C 0.366 176.968 176.600 0.004 0.000 1.023 9 K CA 0.454 56.754 56.287 0.021 0.000 1.094 9 K CB 0.319 32.825 32.500 0.009 0.000 0.841 9 K HN -0.100 nan 8.250 nan 0.000 0.523 10 K N -0.213 120.190 120.400 0.006 0.000 2.589 10 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 10 K C -0.472 176.137 176.600 0.016 0.000 1.114 10 K CA -0.063 56.218 56.287 -0.010 0.000 1.070 10 K CB 1.266 33.733 32.500 -0.055 0.000 0.860 10 K HN -0.016 nan 8.250 nan 0.000 0.536 11 S N 1.500 117.224 115.700 0.040 0.000 3.405 11 S HA -0.172 4.298 4.470 -0.000 0.000 0.373 11 S C -0.376 174.268 174.600 0.074 0.000 0.939 11 S CA 0.445 58.677 58.200 0.054 0.000 1.295 11 S CB -1.006 62.214 63.200 0.033 0.000 0.919 11 S HN 0.305 nan 8.310 nan 0.000 0.535 12 L N 2.123 123.426 121.223 0.134 0.000 2.410 12 L HA 0.586 4.925 4.340 -0.000 0.000 0.270 12 L C 0.515 177.561 176.870 0.293 0.000 0.983 12 L CA -0.861 54.096 54.840 0.195 0.000 0.822 12 L CB 1.894 44.061 42.059 0.181 0.000 1.285 12 L HN 0.390 nan 8.230 nan 0.000 0.409 13 E N 1.847 122.149 120.200 0.171 0.000 2.961 13 E HA 0.442 4.792 4.350 -0.000 0.000 0.254 13 E C 0.391 176.995 176.600 0.007 0.000 1.192 13 E CA -0.399 56.034 56.400 0.055 0.000 1.069 13 E CB 1.796 31.507 29.700 0.017 0.000 1.338 13 E HN 0.627 nan 8.360 nan 0.000 0.596 14 I N -4.183 116.384 120.570 -0.005 0.000 3.680 14 I HA 0.430 4.600 4.170 -0.000 0.000 0.261 14 I C 0.437 176.552 176.117 -0.004 0.000 1.121 14 I CA 0.121 61.419 61.300 -0.004 0.000 1.429 14 I CB 0.430 38.428 38.000 -0.004 0.000 1.719 14 I HN 0.498 nan 8.210 nan 0.000 0.413 15 D N 0.000 120.398 120.400 -0.004 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 15 D CA 0.000 nan 54.000 nan 0.000 0.868 15 D CB 0.000 nan 40.800 nan 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683