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 1dxp_1_C DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N 0.309 116.009 115.700 -0.000 0.000 2.554 222 S HA 0.614 5.084 4.470 -0.000 0.000 0.278 222 S C 0.833 175.433 174.600 -0.000 0.000 1.242 222 S CA -0.507 57.693 58.200 -0.000 0.000 1.051 222 S CB 1.525 64.725 63.200 -0.000 0.000 0.986 222 S HN 0.631 8.941 8.310 -0.000 0.000 0.502 223 V N 3.722 123.636 119.914 -0.000 0.000 2.811 223 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 223 V C -0.099 175.995 176.094 -0.000 0.000 1.063 223 V CA -0.176 62.124 62.300 -0.000 0.000 1.088 223 V CB 1.142 32.965 31.823 -0.000 0.000 0.982 223 V HN 0.626 8.816 8.190 -0.000 0.000 0.485 224 V N 5.040 124.954 119.914 -0.000 0.000 2.531 224 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 224 V C -0.031 176.063 176.094 -0.000 0.000 1.034 224 V CA -0.617 61.683 62.300 -0.000 0.000 0.865 224 V CB 1.850 33.673 31.823 -0.000 0.000 0.995 224 V HN 0.657 8.847 8.190 -0.000 0.000 0.424 225 I N 5.064 125.634 120.570 -0.000 0.000 2.574 225 I HA -0.008 4.162 4.170 -0.000 0.000 0.291 225 I C 1.246 177.363 176.117 -0.000 0.000 1.131 225 I CA 0.330 61.630 61.300 -0.000 0.000 1.352 225 I CB 0.926 38.926 38.000 -0.000 0.000 1.431 225 I HN 0.697 8.907 8.210 -0.000 0.000 0.543 226 V N 3.214 123.128 119.914 -0.000 0.000 3.649 226 V HA 0.558 4.678 4.120 -0.000 0.000 0.275 226 V C 0.740 176.834 176.094 -0.000 0.000 1.281 226 V CA 0.609 62.908 62.300 -0.000 0.000 1.143 226 V CB -0.520 31.303 31.823 -0.000 0.000 0.892 226 V HN 0.835 9.025 8.190 -0.000 0.000 0.441 227 G N 0.384 109.184 108.800 -0.000 0.000 2.320 227 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 227 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 227 G C -1.430 173.470 174.900 -0.000 0.000 1.306 227 G CA -0.463 44.637 45.100 -0.000 0.000 0.836 227 G HN 0.681 8.971 8.290 -0.000 0.000 0.517 228 R N -0.844 119.656 120.500 -0.000 0.000 2.710 228 R HA 0.705 5.045 4.340 -0.000 0.000 0.270 228 R C -2.075 174.225 176.300 -0.000 0.000 1.021 228 R CA -0.904 55.196 56.100 -0.000 0.000 0.889 228 R CB 0.923 31.223 30.300 -0.000 0.000 1.243 228 R HN 0.639 8.909 8.270 -0.000 0.000 0.464 229 I N 2.546 123.116 120.570 -0.000 0.000 2.410 229 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 229 I C -0.207 175.910 176.117 -0.000 0.000 1.009 229 I CA -1.036 60.264 61.300 -0.000 0.000 1.111 229 I CB 1.829 39.829 38.000 -0.000 0.000 1.262 229 I HN 0.368 8.578 8.210 -0.000 0.000 0.443 230 I N 6.827 127.397 120.570 -0.000 0.000 2.342 230 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 230 I C -0.136 175.981 176.117 -0.000 0.000 1.010 230 I CA -0.567 60.733 61.300 -0.000 0.000 1.308 230 I CB 1.102 39.102 38.000 -0.000 0.000 1.400 230 I HN 0.309 8.519 8.210 -0.000 0.000 0.488 231 L N 5.309 126.532 121.223 -0.000 0.000 2.334 231 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 231 L C 0.329 177.199 176.870 -0.000 0.000 1.036 231 L CA 0.298 55.138 54.840 -0.000 0.000 0.807 231 L CB 1.646 43.705 42.059 -0.000 0.000 1.231 231 L HN 0.704 8.934 8.230 -0.000 0.000 0.438 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517