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 2bvs_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEX L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.944 174.900 0.073 0.000 0.946 9 G CA 0.000 45.141 45.100 0.067 0.000 0.502 10 D N 0.467 120.933 120.400 0.111 0.000 2.144 10 D HA 0.050 4.690 4.640 0.000 0.000 0.200 10 D C 0.581 176.856 176.300 -0.041 0.000 0.978 10 D CA 0.596 54.622 54.000 0.043 0.000 0.833 10 D CB -0.101 40.751 40.800 0.086 0.000 0.961 10 D HN 0.272 nan 8.370 nan 0.000 0.470 11 F N 0.876 120.826 119.950 -0.000 0.000 2.399 11 F HA 0.258 4.785 4.527 -0.000 0.000 0.334 11 F C 0.884 176.684 175.800 -0.000 0.000 1.097 11 F CA -1.450 56.550 58.000 -0.000 0.000 1.076 11 F CB 1.015 40.015 39.000 -0.000 0.000 1.162 11 F HN -0.178 nan 8.300 nan 0.000 0.495 12 E N 2.484 122.770 120.200 0.143 0.000 2.392 12 E HA 0.017 4.367 4.350 0.000 0.000 0.264 12 E C -0.408 176.253 176.600 0.102 0.000 1.024 12 E CA -0.732 55.720 56.400 0.087 0.000 0.903 12 E CB 0.574 30.303 29.700 0.049 0.000 0.963 12 E HN 0.397 nan 8.360 nan 0.000 0.432 13 E N 3.059 123.299 120.200 0.067 0.000 2.442 13 E HA -0.004 4.346 4.350 0.000 0.000 0.262 13 E C 0.095 176.721 176.600 0.044 0.000 1.004 13 E CA 0.260 56.691 56.400 0.051 0.000 0.928 13 E CB 0.434 30.154 29.700 0.034 0.000 0.937 13 E HN 0.381 nan 8.360 nan 0.000 0.446 14 I N 4.397 124.988 120.570 0.035 0.000 2.437 14 I HA 0.203 4.373 4.170 0.000 0.000 0.298 14 I C -1.722 174.404 176.117 0.016 0.000 0.984 14 I CA -2.522 58.794 61.300 0.026 0.000 1.214 14 I CB 0.500 38.511 38.000 0.019 0.000 1.365 14 I HN 0.231 nan 8.210 nan 0.000 0.469 15 P HA 0.027 nan 4.420 nan 0.000 0.267 15 P C -0.231 177.073 177.300 0.006 0.000 1.200 15 P CA -0.122 62.984 63.100 0.010 0.000 0.772 15 P CB 0.491 32.197 31.700 0.009 0.000 0.855 16 E N 2.406 122.609 120.200 0.005 0.000 2.122 16 E HA 0.183 4.533 4.350 0.000 0.000 0.288 16 E C -0.381 176.220 176.600 0.002 0.000 1.260 16 E CA -0.196 56.205 56.400 0.002 0.000 1.344 16 E CB 0.063 29.764 29.700 0.002 0.000 1.337 16 E HN 0.471 nan 8.360 nan 0.000 0.484 19 L N 0.000 121.221 121.223 -0.003 0.000 0.000 19 L HA 0.000 4.340 4.340 0.000 0.000 0.000 19 L CA 0.000 54.836 54.840 -0.006 0.000 0.000 19 L CB 0.000 42.054 42.059 -0.007 0.000 0.000 19 L HN 0.000 nan 8.230 nan 0.000 0.000