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 1xmn_1_C 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.954 109.762 108.800 0.013 0.000 2.196 2 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.268 2 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.268 2 G C -0.263 174.649 174.900 0.021 0.000 0.975 2 G CA 0.787 45.895 45.100 0.013 0.000 0.648 2 G HN 1.365 nan 8.290 nan 0.000 0.538 3 L N 1.047 122.286 121.223 0.028 0.000 2.277 3 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 3 L C 0.856 177.760 176.870 0.056 0.000 1.028 3 L CA -0.903 53.961 54.840 0.039 0.000 0.835 3 L CB 1.137 43.215 42.059 0.031 0.000 1.215 3 L HN 0.087 nan 8.230 nan 0.000 0.425 4 R N 3.899 124.452 120.500 0.088 0.000 2.401 4 R HA 0.112 4.452 4.340 -0.000 0.000 0.299 4 R C -1.574 174.794 176.300 0.114 0.000 1.064 4 R CA -1.508 54.669 56.100 0.129 0.000 1.000 4 R CB 0.546 30.986 30.300 0.233 0.000 0.973 4 R HN 0.311 nan 8.270 nan 0.000 0.438 5 P HA -0.186 nan 4.420 nan 0.000 0.216 5 P C 0.649 177.935 177.300 -0.022 0.000 1.153 5 P CA 1.386 64.501 63.100 0.024 0.000 0.858 5 P CB 0.209 31.918 31.700 0.016 0.000 0.789 6 L N -4.086 117.108 121.223 -0.048 0.000 2.591 6 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 6 L C 1.229 177.720 176.870 -0.632 0.000 1.133 6 L CA 0.430 55.088 54.840 -0.303 0.000 0.880 6 L CB -0.218 41.617 42.059 -0.372 0.000 1.033 6 L HN -0.025 nan 8.230 nan 0.000 0.450 7 F N -0.880 119.070 119.950 -0.000 0.000 2.009 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.228 7 F C 2.144 177.944 175.800 -0.000 0.000 1.168 7 F CA -0.288 57.712 58.000 -0.000 0.000 1.286 7 F CB -0.216 38.784 39.000 -0.000 0.000 1.725 7 F HN -0.302 nan 8.300 nan 0.000 0.418 8 E N 1.166 121.496 120.200 0.217 0.000 2.097 8 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 8 E C 1.693 178.330 176.600 0.062 0.000 1.000 8 E CA 1.661 58.128 56.400 0.111 0.000 0.804 8 E CB -0.294 29.456 29.700 0.084 0.000 0.740 8 E HN 0.259 nan 8.360 nan 0.000 0.454 9 K N 0.113 120.543 120.400 0.050 0.000 2.362 9 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 9 K C 1.003 177.603 176.600 0.000 0.000 1.046 9 K CA 0.879 57.178 56.287 0.020 0.000 0.952 9 K CB 0.081 32.589 32.500 0.013 0.000 0.753 9 K HN 0.028 nan 8.250 nan 0.000 0.466 10 K N -0.062 120.331 120.400 -0.011 0.000 2.438 10 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 10 K C -0.251 176.341 176.600 -0.013 0.000 1.033 10 K CA -0.034 56.234 56.287 -0.031 0.000 1.089 10 K CB 1.031 33.483 32.500 -0.080 0.000 0.857 10 K HN -0.142 nan 8.250 nan 0.000 0.522 11 S N 1.132 116.841 115.700 0.014 0.000 3.641 11 S HA -0.153 4.317 4.470 -0.000 0.000 0.346 11 S C -0.226 174.396 174.600 0.036 0.000 1.074 11 S CA 0.553 58.769 58.200 0.027 0.000 1.026 11 S CB -1.312 61.896 63.200 0.014 0.000 0.908 11 S HN 0.335 nan 8.310 nan 0.000 0.479 12 L N 0.452 121.709 121.223 0.057 0.000 2.346 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 12 L C 0.806 177.818 176.870 0.236 0.000 1.007 12 L CA -0.695 54.197 54.840 0.088 0.000 0.818 12 L CB 1.568 43.616 42.059 -0.017 0.000 1.284 12 L HN 0.202 nan 8.230 nan 0.000 0.424 13 E N 0.679 121.006 120.200 0.212 0.000 3.029 13 E HA 0.518 4.868 4.350 -0.000 0.000 0.249 13 E C 0.154 176.904 176.600 0.250 0.000 1.089 13 E CA -0.261 56.255 56.400 0.194 0.000 1.089 13 E CB 0.693 30.445 29.700 0.087 0.000 1.428 13 E HN 0.759 nan 8.360 nan 0.000 0.555 14 G N 0.000 108.799 108.800 -0.002 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 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925