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 1hxe_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPGEYL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.163 176.300 -0.229 0.000 2.045 55 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 55 D CB 0.000 40.664 40.800 -0.226 0.000 0.688 56 F N 2.624 122.576 119.950 0.003 0.000 2.412 56 F HA 0.313 4.846 4.527 0.011 0.000 0.348 56 F C 1.145 176.949 175.800 0.006 0.000 1.102 56 F CA -0.417 57.585 58.000 0.003 0.000 1.196 56 F CB 0.832 39.833 39.000 0.002 0.000 1.144 56 F HN -0.148 nan 8.300 nan 0.000 0.541 57 E N 2.117 122.423 120.200 0.177 0.000 2.374 57 E HA 0.103 4.468 4.350 0.024 0.000 0.260 57 E C -0.808 175.870 176.600 0.129 0.000 1.101 57 E CA -0.904 55.566 56.400 0.115 0.000 0.907 57 E CB 0.650 30.396 29.700 0.077 0.000 1.014 57 E HN 0.473 nan 8.360 nan 0.000 0.427 58 E N 2.338 122.591 120.200 0.088 0.000 2.417 58 E HA 0.148 4.513 4.350 0.024 0.000 0.261 58 E C -0.145 176.501 176.600 0.076 0.000 1.000 58 E CA 0.227 56.671 56.400 0.073 0.000 0.919 58 E CB -0.119 29.613 29.700 0.054 0.000 0.955 58 E HN 0.431 nan 8.360 nan 0.000 0.455 59 I N -0.339 120.275 120.570 0.074 0.000 2.677 59 I HA 0.533 4.717 4.170 0.024 0.000 0.305 59 I C -2.002 174.182 176.117 0.111 0.000 0.988 59 I CA -2.778 58.581 61.300 0.099 0.000 1.260 59 I CB 0.342 38.391 38.000 0.083 0.000 1.410 59 I HN 0.210 nan 8.210 nan 0.000 0.523 60 P HA 0.143 nan 4.420 nan 0.000 0.268 60 P C 0.756 178.114 177.300 0.097 0.000 1.205 60 P CA -0.150 63.005 63.100 0.092 0.000 0.771 60 P CB 0.809 32.520 31.700 0.019 0.000 0.858 61 G N 2.199 111.018 108.800 0.031 0.000 2.484 61 G HA2 -0.181 3.793 3.960 0.024 0.000 0.218 61 G HA3 -0.181 3.793 3.960 0.024 0.000 0.218 61 G C 1.131 176.034 174.900 0.005 0.000 1.130 61 G CA 0.032 45.148 45.100 0.026 0.000 0.784 61 G HN 0.604 nan 8.290 nan 0.000 0.543 62 E N 0.752 120.905 120.200 -0.078 0.000 2.136 62 E HA -0.249 4.116 4.350 0.024 0.000 0.202 62 E C 0.555 177.134 176.600 -0.036 0.000 1.019 62 E CA 1.009 57.309 56.400 -0.168 0.000 0.819 62 E CB -0.691 28.723 29.700 -0.477 0.000 0.739 62 E HN 0.528 nan 8.360 nan 0.000 0.458 63 Y N 0.877 121.173 120.300 -0.007 0.000 2.955 63 Y HA 0.457 5.015 4.550 0.014 0.000 0.386 63 Y C 0.460 176.351 175.900 -0.015 0.000 1.069 63 Y CA -0.127 57.966 58.100 -0.011 0.000 1.764 63 Y CB -0.306 38.147 38.460 -0.011 0.000 1.646 63 Y HN -0.055 nan 8.280 nan 0.000 0.486 64 L N 0.000 121.294 121.223 0.118 0.000 2.949 64 L HA 0.000 4.355 4.340 0.024 0.000 0.249 64 L CA 0.000 54.875 54.840 0.058 0.000 0.813 64 L CB 0.000 42.086 42.059 0.045 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502