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 2feq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEID 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 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.289 109.098 108.800 0.014 0.000 2.196 2 G HA2 -0.167 3.793 3.960 0.000 0.000 0.268 2 G HA3 -0.167 3.793 3.960 0.000 0.000 0.268 2 G C -0.494 174.420 174.900 0.023 0.000 0.975 2 G CA 0.774 45.883 45.100 0.015 0.000 0.648 2 G HN 1.353 nan 8.290 nan 0.000 0.538 3 L N 1.437 122.677 121.223 0.028 0.000 2.264 3 L HA 0.518 4.858 4.340 0.000 0.000 0.287 3 L C 0.945 177.847 176.870 0.054 0.000 1.039 3 L CA -0.818 54.045 54.840 0.039 0.000 0.829 3 L CB 1.090 43.167 42.059 0.030 0.000 1.211 3 L HN 0.207 nan 8.230 nan 0.000 0.427 4 R N 4.975 125.527 120.500 0.087 0.000 2.438 4 R HA 0.174 4.514 4.340 0.000 0.000 0.287 4 R C -1.441 174.918 176.300 0.098 0.000 1.077 4 R CA -1.342 54.830 56.100 0.121 0.000 1.034 4 R CB 0.382 30.818 30.300 0.227 0.000 0.993 4 R HN 0.368 nan 8.270 nan 0.000 0.459 5 P HA -0.150 nan 4.420 nan 0.000 0.215 5 P C 0.625 177.899 177.300 -0.044 0.000 1.153 5 P CA 1.298 64.404 63.100 0.009 0.000 0.853 5 P CB 0.234 31.935 31.700 0.003 0.000 0.788 6 L N -3.775 117.395 121.223 -0.090 0.000 2.591 6 L HA 0.122 4.462 4.340 0.000 0.000 0.228 6 L C 1.161 177.621 176.870 -0.683 0.000 1.133 6 L CA 0.473 55.101 54.840 -0.353 0.000 0.880 6 L CB -0.219 41.577 42.059 -0.439 0.000 1.033 6 L HN -0.015 nan 8.230 nan 0.000 0.450 7 F N -1.099 118.851 119.950 -0.000 0.000 1.941 7 F HA 0.103 4.630 4.527 -0.000 0.000 0.230 7 F C 2.131 177.931 175.800 -0.000 0.000 1.181 7 F CA -0.255 57.745 58.000 -0.000 0.000 1.294 7 F CB 0.005 39.005 39.000 -0.000 0.000 1.748 7 F HN -0.285 nan 8.300 nan 0.000 0.419 8 E N 1.127 121.456 120.200 0.214 0.000 2.085 8 E HA -0.152 4.198 4.350 0.000 0.000 0.194 8 E C 1.634 178.271 176.600 0.062 0.000 0.994 8 E CA 1.392 57.859 56.400 0.111 0.000 0.801 8 E CB -0.205 29.545 29.700 0.084 0.000 0.743 8 E HN 0.231 nan 8.360 nan 0.000 0.453 9 K N 0.298 120.726 120.400 0.048 0.000 2.442 9 K HA -0.083 4.237 4.320 0.000 0.000 0.198 9 K C 1.000 177.602 176.600 0.003 0.000 1.042 9 K CA 1.025 57.324 56.287 0.019 0.000 0.958 9 K CB 0.060 32.567 32.500 0.011 0.000 0.766 9 K HN 0.147 nan 8.250 nan 0.000 0.474 10 K N -1.038 119.360 120.400 -0.004 0.000 2.469 10 K HA 0.201 4.522 4.320 0.000 0.000 0.204 10 K C 0.223 176.822 176.600 -0.002 0.000 1.047 10 K CA -0.102 56.174 56.287 -0.019 0.000 1.072 10 K CB 1.058 33.525 32.500 -0.055 0.000 0.863 10 K HN -0.160 nan 8.250 nan 0.000 0.530 11 S N 0.490 116.205 115.700 0.024 0.000 3.635 11 S HA -0.123 4.347 4.470 0.000 0.000 0.328 11 S C -0.073 174.560 174.600 0.055 0.000 1.135 11 S CA 0.261 58.485 58.200 0.039 0.000 0.942 11 S CB -1.383 61.831 63.200 0.023 0.000 0.930 11 S HN 0.440 nan 8.310 nan 0.000 0.512 12 L N 0.832 122.101 121.223 0.078 0.000 2.375 12 L HA 0.675 5.015 4.340 0.000 0.000 0.268 12 L C 0.516 177.545 176.870 0.264 0.000 1.058 12 L CA -0.552 54.360 54.840 0.119 0.000 0.803 12 L CB 1.370 43.444 42.059 0.025 0.000 1.212 12 L HN 0.431 nan 8.230 nan 0.000 0.451 13 E N 1.613 121.960 120.200 0.245 0.000 2.450 13 E HA 0.558 4.908 4.350 0.000 0.000 0.248 13 E C -1.051 175.654 176.600 0.175 0.000 0.930 13 E CA -0.758 55.750 56.400 0.180 0.000 0.854 13 E CB 2.163 31.909 29.700 0.078 0.000 1.355 13 E HN 0.572 nan 8.360 nan 0.000 0.402 14 I N 0.542 121.110 120.570 -0.004 0.000 2.871 14 I HA 0.381 4.551 4.170 0.000 0.000 0.284 14 I C -0.934 175.181 176.117 -0.003 0.000 1.390 14 I CA -0.921 60.377 61.300 -0.003 0.000 0.958 14 I CB 0.432 38.430 38.000 -0.003 0.000 1.618 14 I HN 0.323 nan 8.210 nan 0.000 0.595 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.640 4.640 0.000 0.000 0.175 15 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 15 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683