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 2ank_1_L 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 0.000 174.997 174.990 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 0.008 0.000 2.134 2 G N 0.820 109.627 108.800 0.013 0.000 2.189 2 G HA2 -0.146 3.814 3.960 0.000 0.000 0.267 2 G HA3 -0.146 3.814 3.960 0.000 0.000 0.267 2 G C -0.517 174.395 174.900 0.021 0.000 0.975 2 G CA 0.639 45.746 45.100 0.013 0.000 0.644 2 G HN 1.402 nan 8.290 nan 0.000 0.537 3 L N 1.699 122.938 121.223 0.028 0.000 2.297 3 L HA 0.489 4.829 4.340 0.000 0.000 0.277 3 L C 1.016 177.920 176.870 0.055 0.000 1.040 3 L CA -0.932 53.931 54.840 0.039 0.000 0.867 3 L CB 0.810 42.887 42.059 0.031 0.000 1.244 3 L HN 0.215 nan 8.230 nan 0.000 0.433 4 R N 4.232 124.783 120.500 0.085 0.000 2.522 4 R HA 0.058 4.398 4.340 0.000 0.000 0.284 4 R C -1.371 174.996 176.300 0.112 0.000 1.032 4 R CA -1.143 55.032 56.100 0.125 0.000 1.049 4 R CB 0.184 30.616 30.300 0.221 0.000 0.956 4 R HN 0.338 nan 8.270 nan 0.000 0.422 5 P HA -0.145 nan 4.420 nan 0.000 0.216 5 P C 0.586 177.871 177.300 -0.026 0.000 1.150 5 P CA 1.281 64.395 63.100 0.023 0.000 0.837 5 P CB 0.233 31.941 31.700 0.014 0.000 0.786 6 L N -3.746 117.446 121.223 -0.053 0.000 2.611 6 L HA 0.144 4.484 4.340 0.000 0.000 0.229 6 L C 1.012 177.465 176.870 -0.695 0.000 1.137 6 L CA 0.379 55.027 54.840 -0.321 0.000 0.901 6 L CB -0.233 41.604 42.059 -0.370 0.000 1.098 6 L HN -0.015 nan 8.230 nan 0.000 0.456 7 F N -0.997 118.953 119.950 -0.000 0.000 1.921 7 F HA 0.117 4.644 4.527 -0.000 0.000 0.221 7 F C 2.036 177.836 175.800 -0.000 0.000 1.250 7 F CA -0.352 57.648 58.000 -0.000 0.000 1.296 7 F CB -0.076 38.924 39.000 -0.000 0.000 1.897 7 F HN -0.308 nan 8.300 nan 0.000 0.209 8 E N 0.885 121.218 120.200 0.222 0.000 2.130 8 E HA -0.210 4.140 4.350 0.000 0.000 0.196 8 E C 1.679 178.317 176.600 0.064 0.000 0.998 8 E CA 1.360 57.828 56.400 0.112 0.000 0.806 8 E CB -0.190 29.561 29.700 0.084 0.000 0.738 8 E HN 0.014 nan 8.360 nan 0.000 0.459 9 K N 0.342 120.773 120.400 0.052 0.000 2.360 9 K HA -0.035 4.285 4.320 0.000 0.000 0.201 9 K C 0.724 177.326 176.600 0.003 0.000 1.046 9 K CA 1.038 57.338 56.287 0.021 0.000 0.945 9 K CB 0.235 32.743 32.500 0.014 0.000 0.750 9 K HN 0.011 nan 8.250 nan 0.000 0.464 10 K N -1.343 119.054 120.400 -0.005 0.000 2.469 10 K HA 0.173 4.493 4.320 0.000 0.000 0.204 10 K C -0.327 176.270 176.600 -0.006 0.000 1.047 10 K CA 0.010 56.284 56.287 -0.022 0.000 1.072 10 K CB 1.009 33.472 32.500 -0.062 0.000 0.863 10 K HN -0.116 nan 8.250 nan 0.000 0.530 11 S N 1.307 117.019 115.700 0.020 0.000 3.706 11 S HA -0.142 4.328 4.470 0.000 0.000 0.363 11 S C -0.601 174.025 174.600 0.044 0.000 0.999 11 S CA 0.237 58.457 58.200 0.034 0.000 1.143 11 S CB -0.710 62.502 63.200 0.020 0.000 0.902 11 S HN 0.197 nan 8.310 nan 0.000 0.476 12 L N 1.596 122.863 121.223 0.072 0.000 2.346 12 L HA 0.644 4.984 4.340 0.000 0.000 0.276 12 L C 0.618 177.651 176.870 0.271 0.000 1.006 12 L CA -0.123 54.780 54.840 0.104 0.000 0.817 12 L CB 1.715 43.763 42.059 -0.019 0.000 1.272 12 L HN 0.346 nan 8.230 nan 0.000 0.421 13 E N 0.777 121.111 120.200 0.224 0.000 3.262 13 E HA 0.728 5.078 4.350 0.000 0.000 0.257 13 E C 0.286 177.022 176.600 0.225 0.000 1.195 13 E CA -0.174 56.338 56.400 0.187 0.000 1.160 13 E CB 0.593 30.342 29.700 0.082 0.000 1.416 13 E HN 0.728 nan 8.360 nan 0.000 0.630 14 G N 0.198 108.996 108.800 -0.003 0.000 2.498 14 G HA2 -0.281 3.680 3.960 0.000 0.000 0.251 14 G HA3 -0.281 3.680 3.960 0.000 0.000 0.251 14 G C -0.155 174.743 174.900 -0.004 0.000 1.170 14 G CA 0.458 45.556 45.100 -0.003 0.000 0.944 14 G HN 0.643 nan 8.290 nan 0.000 0.567 15 R N 0.000 120.497 120.500 -0.005 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 15 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535