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 1bd2_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.865 54.840 0.042 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 L N 3.153 124.414 121.223 0.062 0.000 2.466 2 L HA 0.390 4.730 4.340 -0.000 0.000 0.257 2 L C -0.029 176.939 176.870 0.164 0.000 1.189 2 L CA 0.146 55.044 54.840 0.096 0.000 0.813 2 L CB 0.191 42.287 42.059 0.061 0.000 1.118 2 L HN 0.547 nan 8.230 nan 0.000 0.471 3 F N 0.203 120.165 119.950 0.020 0.000 2.506 3 F HA 0.360 4.888 4.527 0.000 0.000 0.351 3 F C 1.071 176.888 175.800 0.027 0.000 1.136 3 F CA -0.743 57.286 58.000 0.049 0.000 1.298 3 F CB 1.038 40.067 39.000 0.048 0.000 1.145 3 F HN 0.413 nan 8.300 nan 0.000 0.593 4 G N 3.721 112.327 108.800 -0.324 0.000 3.126 4 G HA2 0.009 3.969 3.960 -0.000 0.000 0.224 4 G HA3 0.009 3.969 3.960 -0.000 0.000 0.224 4 G C -0.631 173.559 174.900 -1.183 0.000 1.142 4 G CA 0.111 44.845 45.100 -0.610 0.000 0.759 4 G HN 0.544 nan 8.290 nan 0.000 0.550 5 Y N 1.469 120.879 120.300 -1.483 0.000 2.473 5 Y HA 0.317 4.867 4.550 -0.000 0.000 0.345 5 Y C -2.167 173.320 175.900 -0.688 0.000 0.932 5 Y CA -3.138 54.417 58.100 -0.907 0.000 1.124 5 Y CB 0.619 38.780 38.460 -0.498 0.000 1.162 5 Y HN 0.015 nan 8.280 nan 0.000 0.629 6 P HA 0.226 nan 4.420 nan 0.000 0.271 6 P C -0.274 176.949 177.300 -0.129 0.000 1.218 6 P CA 0.107 63.167 63.100 -0.066 0.000 0.780 6 P CB 2.510 34.178 31.700 -0.053 0.000 0.901 7 V N 2.933 122.814 119.914 -0.055 0.000 2.823 7 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 7 V C -0.320 175.727 176.094 -0.078 0.000 1.072 7 V CA -0.783 61.428 62.300 -0.148 0.000 0.937 7 V CB 1.480 33.287 31.823 -0.025 0.000 1.013 7 V HN 0.367 nan 8.190 nan 0.000 0.430 8 Y N 2.410 122.731 120.300 0.034 0.000 2.597 8 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 8 Y C 0.798 176.716 175.900 0.031 0.000 1.216 8 Y CA -0.083 58.033 58.100 0.027 0.000 1.463 8 Y CB 0.210 38.681 38.460 0.017 0.000 1.303 8 Y HN 0.539 nan 8.280 nan 0.000 0.576 9 V N 0.000 120.033 119.914 0.198 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.369 62.300 0.115 0.000 1.235 9 V CB 0.000 31.873 31.823 0.083 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556