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 1e0f_1_C 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 0.000 174.995 174.990 0.008 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 1.504 110.308 108.800 0.008 0.000 2.184 2 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 2 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 2 G C -0.249 174.659 174.900 0.013 0.000 0.975 2 G CA 0.665 45.768 45.100 0.006 0.000 0.642 2 G HN 1.435 nan 8.290 nan 0.000 0.536 3 L N 1.596 122.831 121.223 0.021 0.000 2.297 3 L HA 0.437 4.777 4.340 0.000 0.000 0.277 3 L C 0.976 177.875 176.870 0.049 0.000 1.040 3 L CA -0.851 54.008 54.840 0.033 0.000 0.867 3 L CB 0.906 42.981 42.059 0.028 0.000 1.244 3 L HN 0.088 nan 8.230 nan 0.000 0.433 4 R N 3.370 123.913 120.500 0.071 0.000 2.489 4 R HA 0.061 4.401 4.340 0.000 0.000 0.287 4 R C -1.544 174.831 176.300 0.125 0.000 1.053 4 R CA -1.398 54.770 56.100 0.114 0.000 1.036 4 R CB 0.547 30.951 30.300 0.173 0.000 0.966 4 R HN 0.286 nan 8.270 nan 0.000 0.432 5 P HA -0.144 nan 4.420 nan 0.000 0.216 5 P C 0.843 178.161 177.300 0.030 0.000 1.153 5 P CA 0.815 63.947 63.100 0.054 0.000 0.848 5 P CB 0.222 31.945 31.700 0.038 0.000 0.787 6 L N -3.171 118.082 121.223 0.050 0.000 2.478 6 L HA 0.058 4.398 4.340 0.000 0.000 0.223 6 L C 1.402 178.025 176.870 -0.410 0.000 1.140 6 L CA 1.622 56.366 54.840 -0.159 0.000 0.842 6 L CB -0.726 41.229 42.059 -0.172 0.000 0.953 6 L HN -0.095 nan 8.230 nan 0.000 0.452 7 F N -2.106 117.844 119.950 -0.000 0.000 2.182 7 F HA 0.136 4.663 4.527 -0.000 0.000 0.254 7 F C 2.173 177.973 175.800 -0.000 0.000 0.972 7 F CA -0.140 57.860 58.000 -0.000 0.000 1.182 7 F CB -0.410 38.590 39.000 -0.000 0.000 1.382 7 F HN -0.252 nan 8.300 nan 0.000 0.718 8 E N 0.931 121.261 120.200 0.217 0.000 2.085 8 E HA -0.169 4.181 4.350 0.000 0.000 0.194 8 E C 1.715 178.356 176.600 0.068 0.000 0.994 8 E CA 1.338 57.805 56.400 0.112 0.000 0.801 8 E CB -0.220 29.529 29.700 0.081 0.000 0.743 8 E HN 0.074 nan 8.360 nan 0.000 0.453 9 K N 0.034 120.469 120.400 0.058 0.000 2.439 9 K HA 0.041 4.361 4.320 0.000 0.000 0.197 9 K C 0.842 177.447 176.600 0.008 0.000 1.041 9 K CA 0.714 57.017 56.287 0.027 0.000 0.970 9 K CB 0.276 32.789 32.500 0.021 0.000 0.773 9 K HN -0.068 nan 8.250 nan 0.000 0.479 10 K N -0.530 119.870 120.400 0.001 0.000 2.478 10 K HA 0.185 4.505 4.320 0.000 0.000 0.205 10 K C -0.444 176.147 176.600 -0.015 0.000 1.033 10 K CA 0.050 56.320 56.287 -0.029 0.000 1.091 10 K CB 0.888 33.335 32.500 -0.088 0.000 0.844 10 K HN -0.106 nan 8.250 nan 0.000 0.507 11 S N 1.093 116.801 115.700 0.015 0.000 3.581 11 S HA -0.165 4.305 4.470 0.000 0.000 0.354 11 S C -0.254 174.363 174.600 0.029 0.000 1.059 11 S CA 0.658 58.872 58.200 0.023 0.000 1.060 11 S CB -1.168 62.038 63.200 0.011 0.000 0.908 11 S HN 0.338 nan 8.310 nan 0.000 0.475 12 L N 0.338 121.590 121.223 0.048 0.000 2.386 12 L HA 0.550 4.890 4.340 0.000 0.000 0.271 12 L C 0.690 177.702 176.870 0.238 0.000 0.993 12 L CA -0.677 54.204 54.840 0.069 0.000 0.819 12 L CB 1.761 43.780 42.059 -0.066 0.000 1.294 12 L HN 0.182 nan 8.230 nan 0.000 0.414 13 E N 1.136 121.472 120.200 0.227 0.000 2.875 13 E HA 0.323 4.673 4.350 0.000 0.000 0.208 13 E C 0.828 177.599 176.600 0.286 0.000 0.712 13 E CA -0.306 56.236 56.400 0.238 0.000 1.321 13 E CB 0.624 30.385 29.700 0.102 0.000 1.796 13 E HN 0.737 nan 8.360 nan 0.000 0.410 14 G N -0.246 108.553 108.800 -0.002 0.000 2.683 14 G HA2 -0.021 3.939 3.960 0.000 0.000 0.213 14 G HA3 -0.021 3.939 3.960 0.000 0.000 0.213 14 G C 0.550 175.449 174.900 -0.002 0.000 1.142 14 G CA 0.308 45.407 45.100 -0.002 0.000 0.793 14 G HN 0.342 nan 8.290 nan 0.000 0.534 15 R N 0.000 120.499 120.500 -0.001 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 -0.001 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