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 1tq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.841 110.651 108.800 0.017 0.000 2.157 2 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 2 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 2 G C -0.414 174.500 174.900 0.024 0.000 0.979 2 G CA 0.454 45.563 45.100 0.016 0.000 0.650 2 G HN 1.410 nan 8.290 nan 0.000 0.529 3 L N 0.719 121.961 121.223 0.032 0.000 2.345 3 L HA 0.537 4.877 4.340 0.000 0.000 0.274 3 L C 0.555 177.461 176.870 0.061 0.000 0.999 3 L CA -1.092 53.774 54.840 0.043 0.000 0.849 3 L CB 1.458 43.537 42.059 0.033 0.000 1.220 3 L HN 0.026 nan 8.230 nan 0.000 0.422 4 R N 3.665 124.224 120.500 0.099 0.000 2.449 4 R HA 0.098 4.439 4.340 0.000 0.000 0.296 4 R C -1.577 174.785 176.300 0.104 0.000 1.047 4 R CA -1.072 55.115 56.100 0.145 0.000 1.018 4 R CB 0.485 30.970 30.300 0.308 0.000 0.962 4 R HN 0.266 nan 8.270 nan 0.000 0.428 5 P HA -0.127 nan 4.420 nan 0.000 0.218 5 P C 0.344 177.607 177.300 -0.063 0.000 1.149 5 P CA 0.869 63.969 63.100 0.001 0.000 0.817 5 P CB 0.271 31.968 31.700 -0.006 0.000 0.785 6 L N -3.233 117.912 121.223 -0.130 0.000 2.591 6 L HA 0.156 4.496 4.340 0.000 0.000 0.228 6 L C 1.026 177.430 176.870 -0.777 0.000 1.133 6 L CA 1.148 55.738 54.840 -0.417 0.000 0.880 6 L CB -1.066 40.683 42.059 -0.515 0.000 1.033 6 L HN -0.070 nan 8.230 nan 0.000 0.450 7 F N -1.597 118.353 119.950 -0.000 0.000 1.948 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.221 7 F C 2.086 177.886 175.800 -0.000 0.000 1.234 7 F CA -0.258 57.742 58.000 -0.000 0.000 1.301 7 F CB -0.299 38.701 39.000 -0.000 0.000 1.848 7 F HN -0.240 nan 8.300 nan 0.000 0.260 8 E N 0.927 121.257 120.200 0.218 0.000 2.058 8 E HA -0.201 4.149 4.350 0.000 0.000 0.194 8 E C 1.809 178.446 176.600 0.063 0.000 0.997 8 E CA 1.511 57.978 56.400 0.111 0.000 0.801 8 E CB -0.215 29.536 29.700 0.085 0.000 0.746 8 E HN 0.027 nan 8.360 nan 0.000 0.450 9 K N 0.549 120.978 120.400 0.048 0.000 2.211 9 K HA -0.071 4.249 4.320 0.000 0.000 0.204 9 K C 0.993 177.594 176.600 0.002 0.000 1.047 9 K CA 1.201 57.499 56.287 0.018 0.000 0.935 9 K CB 0.129 32.634 32.500 0.008 0.000 0.728 9 K HN -0.008 nan 8.250 nan 0.000 0.452 10 K N -0.535 119.859 120.400 -0.009 0.000 2.399 10 K HA 0.198 4.518 4.320 0.000 0.000 0.204 10 K C -0.393 176.205 176.600 -0.003 0.000 1.023 10 K CA 0.066 56.338 56.287 -0.025 0.000 1.127 10 K CB 0.706 33.164 32.500 -0.071 0.000 0.856 10 K HN -0.110 nan 8.250 nan 0.000 0.514 11 S N 1.195 116.908 115.700 0.022 0.000 3.631 11 S HA -0.146 4.324 4.470 0.000 0.000 0.366 11 S C -0.418 174.211 174.600 0.048 0.000 0.993 11 S CA 0.482 58.703 58.200 0.035 0.000 1.167 11 S CB -1.098 62.114 63.200 0.020 0.000 0.909 11 S HN 0.323 nan 8.310 nan 0.000 0.478 12 L N 0.776 122.048 121.223 0.082 0.000 2.362 12 L HA 0.523 4.863 4.340 0.000 0.000 0.275 12 L C 0.532 177.554 176.870 0.252 0.000 0.998 12 L CA -0.602 54.313 54.840 0.125 0.000 0.820 12 L CB 1.640 43.736 42.059 0.061 0.000 1.270 12 L HN 0.441 nan 8.230 nan 0.000 0.415 13 E N 2.095 122.406 120.200 0.185 0.000 3.601 13 E HA 0.269 4.619 4.350 0.000 0.000 0.273 13 E C 0.711 177.398 176.600 0.145 0.000 1.368 13 E CA -0.363 56.117 56.400 0.133 0.000 1.286 13 E CB 0.790 30.524 29.700 0.057 0.000 1.383 13 E HN 0.628 nan 8.360 nan 0.000 0.746 14 G N 1.008 109.806 108.800 -0.003 0.000 3.530 14 G HA2 0.020 3.980 3.960 0.000 0.000 0.269 14 G HA3 0.020 3.980 3.960 0.000 0.000 0.269 14 G C 0.442 175.341 174.900 -0.002 0.000 1.314 14 G CA -0.389 44.709 45.100 -0.003 0.000 1.441 14 G HN 0.145 nan 8.290 nan 0.000 0.595 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535