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 1sr5_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.012 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 0.637 109.445 108.800 0.013 0.000 2.143 2 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.249 2 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.249 2 G C -0.458 174.453 174.900 0.020 0.000 0.981 2 G CA 0.538 45.645 45.100 0.011 0.000 0.665 2 G HN 1.452 nan 8.290 nan 0.000 0.528 3 L N 0.534 121.775 121.223 0.029 0.000 2.377 3 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 3 L C 0.637 177.547 176.870 0.066 0.000 0.991 3 L CA -0.970 53.897 54.840 0.044 0.000 0.851 3 L CB 1.492 43.572 42.059 0.036 0.000 1.218 3 L HN 0.064 nan 8.230 nan 0.000 0.420 4 R N 3.427 123.990 120.500 0.105 0.000 2.401 4 R HA 0.119 4.459 4.340 -0.000 0.000 0.299 4 R C -1.542 174.843 176.300 0.141 0.000 1.064 4 R CA -1.418 54.781 56.100 0.164 0.000 1.000 4 R CB 0.727 31.211 30.300 0.307 0.000 0.973 4 R HN 0.299 nan 8.270 nan 0.000 0.438 5 P HA -0.142 nan 4.420 nan 0.000 0.219 5 P C 0.222 177.503 177.300 -0.030 0.000 1.146 5 P CA 1.278 64.394 63.100 0.028 0.000 0.808 5 P CB 0.267 31.980 31.700 0.020 0.000 0.779 6 L N -4.047 117.136 121.223 -0.066 0.000 2.818 6 L HA 0.281 4.621 4.340 -0.000 0.000 0.243 6 L C 0.606 176.978 176.870 -0.830 0.000 1.185 6 L CA 0.069 54.683 54.840 -0.378 0.000 0.988 6 L CB -0.099 41.693 42.059 -0.446 0.000 1.292 6 L HN -0.064 nan 8.230 nan 0.000 0.519 7 F N -1.355 118.595 119.950 -0.000 0.000 1.918 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.223 7 F C 1.882 177.682 175.800 -0.000 0.000 1.269 7 F CA -0.379 57.621 58.000 -0.000 0.000 1.256 7 F CB -0.051 38.949 39.000 -0.000 0.000 1.985 7 F HN -0.302 nan 8.300 nan 0.000 0.131 8 E N 1.201 121.547 120.200 0.243 0.000 2.114 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 8 E C 1.653 178.295 176.600 0.069 0.000 1.008 8 E CA 1.897 58.370 56.400 0.120 0.000 0.810 8 E CB -0.261 29.494 29.700 0.091 0.000 0.739 8 E HN 0.293 nan 8.360 nan 0.000 0.456 9 K N -0.207 120.226 120.400 0.055 0.000 2.296 9 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 9 K C 1.295 177.895 176.600 0.000 0.000 1.048 9 K CA 0.624 56.925 56.287 0.022 0.000 0.966 9 K CB 0.155 32.665 32.500 0.017 0.000 0.754 9 K HN -0.075 nan 8.250 nan 0.000 0.466 10 K N 0.545 120.935 120.400 -0.017 0.000 2.440 10 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 10 K C -0.608 175.976 176.600 -0.027 0.000 1.025 10 K CA 0.009 56.271 56.287 -0.042 0.000 1.135 10 K CB 0.692 33.135 32.500 -0.096 0.000 0.856 10 K HN -0.085 nan 8.250 nan 0.000 0.502 11 S N 1.089 116.791 115.700 0.003 0.000 3.711 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.374 11 S C -0.649 173.966 174.600 0.025 0.000 0.969 11 S CA 0.411 58.622 58.200 0.018 0.000 1.198 11 S CB -0.747 62.457 63.200 0.007 0.000 0.903 11 S HN 0.254 nan 8.310 nan 0.000 0.493 12 L N 1.305 122.561 121.223 0.055 0.000 2.431 12 L HA 0.599 4.939 4.340 -0.000 0.000 0.266 12 L C 0.505 177.527 176.870 0.254 0.000 0.978 12 L CA -0.272 54.623 54.840 0.091 0.000 0.822 12 L CB 1.929 43.964 42.059 -0.039 0.000 1.310 12 L HN 0.666 nan 8.230 nan 0.000 0.409 13 E N 3.892 124.225 120.200 0.222 0.000 2.678 13 E HA 0.875 5.225 4.350 -0.000 0.000 0.204 13 E C -0.592 176.146 176.600 0.230 0.000 0.743 13 E CA -0.732 55.792 56.400 0.207 0.000 1.082 13 E CB 2.413 32.165 29.700 0.087 0.000 1.721 13 E HN 0.402 nan 8.360 nan 0.000 0.390 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494