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 2gfr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDPNAFYGLM 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 2 P HA 0.000 4.473 4.420 0.088 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.139 63.100 0.065 0.000 0.800 2 P CB 0.000 31.720 31.700 0.034 0.000 0.726 3 D N 1.922 122.367 120.400 0.076 0.000 2.414 3 D HA 0.085 4.748 4.640 0.038 0.000 0.242 3 D C -0.679 175.693 176.300 0.120 0.000 1.129 3 D CA -1.779 52.264 54.000 0.071 0.000 0.885 3 D CB 1.908 42.749 40.800 0.069 0.000 1.198 3 D HN 0.093 8.511 8.370 0.079 0.000 0.437 4 P HA -0.050 4.420 4.420 0.084 0.000 0.222 4 P C 0.807 178.246 177.300 0.231 0.000 1.153 4 P CA 1.290 64.449 63.100 0.097 0.000 0.798 4 P CB 0.653 32.352 31.700 -0.002 0.000 0.796 5 N N -0.734 118.054 118.700 0.147 0.000 2.106 5 N HA -0.184 4.626 4.740 0.117 0.000 0.188 5 N C 2.287 177.899 175.510 0.171 0.000 1.029 5 N CA 2.390 55.516 53.050 0.126 0.000 0.848 5 N CB -0.487 38.034 38.487 0.058 0.000 1.007 5 N HN 0.103 8.525 8.380 0.098 0.017 0.423 6 A N -1.150 121.763 122.820 0.155 0.000 2.067 6 A HA -0.068 4.317 4.320 0.108 0.000 0.217 6 A C 1.291 178.978 177.584 0.171 0.000 1.156 6 A CA 2.166 54.283 52.037 0.134 0.000 0.683 6 A CB -1.063 17.994 19.000 0.095 0.000 0.808 6 A HN 0.108 8.339 8.150 0.135 0.000 0.455 7 F N -1.158 118.839 119.950 0.079 0.000 2.293 7 F HA -0.315 4.234 4.527 0.037 0.000 0.300 7 F C 0.713 176.558 175.800 0.075 0.000 1.086 7 F CA 2.709 60.747 58.000 0.063 0.000 1.375 7 F CB 0.302 39.336 39.000 0.057 0.000 1.045 7 F HN -0.437 7.949 8.300 0.370 0.136 0.516 8 Y N -1.198 119.157 120.300 0.091 0.000 2.395 8 Y HA -0.150 4.365 4.550 -0.058 0.000 0.293 8 Y C 1.946 177.798 175.900 -0.080 0.000 1.123 8 Y CA 2.591 60.690 58.100 -0.001 0.000 1.227 8 Y CB 0.527 39.038 38.460 0.084 0.000 1.012 8 Y HN -0.629 7.787 8.280 0.447 0.133 0.552 9 G N -1.425 107.444 108.800 0.115 0.000 2.511 9 G HA2 -0.233 3.780 3.960 0.088 0.000 0.217 9 G HA3 -0.233 3.760 3.960 0.055 0.000 0.217 9 G C 0.390 175.257 174.900 -0.055 0.000 1.133 9 G CA 1.139 46.268 45.100 0.049 0.000 0.792 9 G HN -0.438 7.795 8.290 0.141 0.142 0.539 10 L N -1.065 120.070 121.223 -0.146 0.000 2.261 10 L HA -0.167 4.101 4.340 -0.120 0.000 0.216 10 L C 0.331 177.079 176.870 -0.202 0.000 1.114 10 L CA 1.333 56.056 54.840 -0.195 0.000 0.777 10 L CB 0.341 42.215 42.059 -0.308 0.000 0.910 10 L HN -0.732 7.245 8.230 -0.176 0.147 0.440 11 M N 0.000 119.460 119.600 -0.234 0.000 2.572 11 M HA 0.000 4.362 4.480 -0.196 0.000 0.227 11 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 11 M CB 0.000 32.428 32.600 -0.288 0.000 1.302 11 M HN 0.000 7.992 8.290 -0.258 0.143 0.411