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 3ee0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.743 109.552 108.800 0.015 0.000 2.234 2 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 2 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 2 G C -0.297 174.617 174.900 0.022 0.000 0.987 2 G CA 0.614 45.723 45.100 0.015 0.000 0.625 2 G HN 1.311 nan 8.290 nan 0.000 0.532 3 L N 1.086 122.326 121.223 0.028 0.000 2.272 3 L HA 0.546 4.886 4.340 0.000 0.000 0.289 3 L C 0.770 177.673 176.870 0.055 0.000 1.032 3 L CA -0.887 53.977 54.840 0.039 0.000 0.810 3 L CB 1.409 43.487 42.059 0.032 0.000 1.205 3 L HN 0.070 nan 8.230 nan 0.000 0.422 4 R N 4.138 124.691 120.500 0.089 0.000 2.216 4 R HA 0.179 4.519 4.340 0.000 0.000 0.332 4 R C -1.615 174.744 176.300 0.098 0.000 1.056 4 R CA -1.605 54.570 56.100 0.125 0.000 0.901 4 R CB 0.813 31.255 30.300 0.236 0.000 1.039 4 R HN 0.333 nan 8.270 nan 0.000 0.456 5 P HA -0.214 nan 4.420 nan 0.000 0.218 5 P C 0.483 177.759 177.300 -0.040 0.000 1.152 5 P CA 1.485 64.590 63.100 0.008 0.000 0.857 5 P CB 0.223 31.924 31.700 0.003 0.000 0.787 6 L N -4.529 116.644 121.223 -0.084 0.000 2.628 6 L HA 0.188 4.528 4.340 0.000 0.000 0.229 6 L C 1.153 177.665 176.870 -0.597 0.000 1.137 6 L CA 0.164 54.817 54.840 -0.312 0.000 0.909 6 L CB -0.131 41.691 42.059 -0.395 0.000 1.137 6 L HN -0.052 nan 8.230 nan 0.000 0.470 7 F N -0.661 119.289 119.950 -0.000 0.000 2.017 7 F HA 0.129 4.656 4.527 -0.000 0.000 0.245 7 F C 2.199 177.999 175.800 -0.000 0.000 1.060 7 F CA -0.021 57.979 58.000 -0.000 0.000 1.231 7 F CB 0.067 39.067 39.000 -0.000 0.000 1.527 7 F HN -0.230 nan 8.300 nan 0.000 0.636 8 E N 0.945 121.271 120.200 0.210 0.000 2.047 8 E HA -0.094 4.256 4.350 0.000 0.000 0.191 8 E C 1.599 178.238 176.600 0.064 0.000 0.987 8 E CA 1.093 57.560 56.400 0.112 0.000 0.799 8 E CB -0.180 29.569 29.700 0.082 0.000 0.752 8 E HN 0.034 nan 8.360 nan 0.000 0.449 9 K N 0.510 120.938 120.400 0.047 0.000 2.585 9 K HA -0.087 4.234 4.320 0.000 0.000 0.194 9 K C 0.622 177.222 176.600 0.000 0.000 1.037 9 K CA 0.767 57.064 56.287 0.017 0.000 0.964 9 K CB 0.066 32.570 32.500 0.007 0.000 0.787 9 K HN 0.068 nan 8.250 nan 0.000 0.488 10 K N -0.729 119.671 120.400 0.001 0.000 2.553 10 K HA 0.094 4.414 4.320 0.000 0.000 0.205 10 K C -0.458 176.144 176.600 0.004 0.000 1.168 10 K CA -0.004 56.273 56.287 -0.016 0.000 1.043 10 K CB 0.986 33.450 32.500 -0.060 0.000 0.967 10 K HN -0.127 nan 8.250 nan 0.000 0.585 11 S N 1.025 116.743 115.700 0.029 0.000 3.749 11 S HA -0.150 4.320 4.470 0.000 0.000 0.348 11 S C -0.348 174.288 174.600 0.060 0.000 1.045 11 S CA 0.495 58.719 58.200 0.041 0.000 1.051 11 S CB -1.392 61.822 63.200 0.024 0.000 0.898 11 S HN 0.295 nan 8.310 nan 0.000 0.472 12 L N 0.538 121.823 121.223 0.104 0.000 2.346 12 L HA 0.565 4.905 4.340 0.000 0.000 0.274 12 L C 0.839 177.876 176.870 0.278 0.000 1.007 12 L CA -0.705 54.236 54.840 0.169 0.000 0.818 12 L CB 1.605 43.744 42.059 0.133 0.000 1.284 12 L HN 0.248 nan 8.230 nan 0.000 0.424 13 E N 0.785 121.105 120.200 0.201 0.000 3.032 13 E HA 0.399 4.749 4.350 0.000 0.000 0.229 13 E C 0.238 176.866 176.600 0.047 0.000 0.857 13 E CA -0.783 55.676 56.400 0.098 0.000 1.257 13 E CB 0.379 30.102 29.700 0.038 0.000 1.676 13 E HN 0.699 nan 8.360 nan 0.000 0.480 14 G N 0.000 108.797 108.800 -0.004 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925