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 1sfi_1_I DATA FIRST_RESID 1 DATA SEQUENCE GRcTKSIPPI cFPD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.955 174.900 0.091 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 R N -0.033 120.550 120.500 0.139 0.000 2.543 2 R HA 0.596 4.936 4.340 0.000 0.000 0.277 2 R C -0.675 175.775 176.300 0.248 0.000 1.074 2 R CA 0.227 56.424 56.100 0.162 0.000 1.076 2 R CB 0.969 31.348 30.300 0.131 0.000 0.993 2 R HN 0.199 nan 8.270 nan 0.000 0.459 3 c N 1.072 119.775 118.600 0.171 0.000 2.783 3 c HA 0.333 4.903 4.570 0.000 0.000 0.312 3 c C 0.512 174.677 174.090 0.125 0.000 1.182 3 c CA -0.931 55.480 56.329 0.137 0.000 1.432 3 c CB 1.876 44.418 42.510 0.053 0.000 1.933 3 c HN 0.927 nan 8.230 nan 0.000 0.473 4 T N -0.356 114.271 114.554 0.122 0.000 2.766 4 T HA 0.283 4.634 4.350 0.000 0.000 0.295 4 T C 0.171 174.899 174.700 0.047 0.000 1.024 4 T CA -0.166 61.988 62.100 0.090 0.000 1.018 4 T CB 0.483 69.401 68.868 0.083 0.000 1.002 4 T HN 0.711 nan 8.240 nan 0.000 0.532 5 K N 1.077 121.499 120.400 0.036 0.000 2.675 5 K HA 0.226 4.546 4.320 0.000 0.000 0.213 5 K C 0.532 177.141 176.600 0.015 0.000 1.074 5 K CA -0.449 55.851 56.287 0.022 0.000 1.172 5 K CB 0.208 32.720 32.500 0.020 0.000 0.927 5 K HN 0.734 nan 8.250 nan 0.000 0.471 6 S N -0.201 115.507 115.700 0.013 0.000 2.681 6 S HA 0.451 4.921 4.470 0.000 0.000 0.270 6 S C 0.226 174.826 174.600 0.001 0.000 1.209 6 S CA -0.792 57.412 58.200 0.007 0.000 0.988 6 S CB 1.108 64.311 63.200 0.006 0.000 1.006 6 S HN 0.112 nan 8.310 nan 0.000 0.558 7 I N 2.348 122.917 120.570 -0.001 0.000 2.355 7 I HA 0.356 4.526 4.170 0.000 0.000 0.288 7 I C -1.897 174.216 176.117 -0.008 0.000 0.999 7 I CA -1.877 59.420 61.300 -0.005 0.000 1.163 7 I CB 1.453 39.452 38.000 -0.003 0.000 1.316 7 I HN 0.621 nan 8.210 nan 0.000 0.454 8 P HA 0.432 nan 4.420 nan 0.000 0.279 8 P C -2.760 174.527 177.300 -0.021 0.000 1.252 8 P CA -1.626 61.464 63.100 -0.017 0.000 0.811 8 P CB 0.033 31.720 31.700 -0.022 0.000 1.035 9 P HA 0.203 nan 4.420 nan 0.000 0.272 9 P C -0.399 176.866 177.300 -0.059 0.000 1.223 9 P CA 0.128 63.213 63.100 -0.026 0.000 0.784 9 P CB 0.578 32.267 31.700 -0.019 0.000 0.923 10 I N 2.362 122.890 120.570 -0.071 0.000 2.312 10 I HA 0.258 4.428 4.170 0.000 0.000 0.290 10 I C 0.086 176.035 176.117 -0.279 0.000 1.008 10 I CA -0.301 60.896 61.300 -0.172 0.000 1.226 10 I CB 0.569 38.490 38.000 -0.132 0.000 1.371 10 I HN 0.238 nan 8.210 nan 0.000 0.468 11 c N 5.472 123.832 118.600 -0.401 0.000 2.707 11 c HA 0.671 5.241 4.570 0.000 0.000 0.313 11 c C -0.294 173.454 174.090 -0.570 0.000 1.209 11 c CA -0.819 55.299 56.329 -0.351 0.000 1.635 11 c CB 1.406 43.843 42.510 -0.122 0.000 2.206 11 c HN 0.494 nan 8.230 nan 0.000 0.485 12 F N 0.527 120.477 119.950 -0.000 0.000 2.575 12 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 12 F C -1.480 174.320 175.800 -0.000 0.000 1.056 12 F CA -2.081 55.919 58.000 -0.000 0.000 0.964 12 F CB 0.315 39.315 39.000 -0.000 0.000 1.258 12 F HN 0.339 nan 8.300 nan 0.000 0.484 13 P HA -0.067 nan 4.420 nan 0.000 0.225 13 P C -0.506 176.843 177.300 0.082 0.000 1.148 13 P CA 1.000 64.158 63.100 0.096 0.000 0.779 13 P CB -0.274 31.473 31.700 0.078 0.000 0.780 14 D N 0.000 120.460 120.400 0.100 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 54.037 54.000 0.062 0.000 0.868 14 D CB 0.000 40.824 40.800 0.040 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683