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 1hlt_1_L 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 0.000 174.993 174.990 0.005 0.000 1.270 1 C CA 0.000 59.021 59.018 0.005 0.000 1.963 1 C CB 0.000 27.741 27.740 0.003 0.000 2.134 2 G N 1.468 110.269 108.800 0.002 0.000 2.186 2 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.266 2 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.266 2 G C -0.269 174.632 174.900 0.002 0.000 0.982 2 G CA 0.981 46.080 45.100 -0.002 0.000 0.670 2 G HN 1.400 nan 8.290 nan 0.000 0.533 3 L N 0.817 122.047 121.223 0.012 0.000 2.280 3 L HA 0.487 4.823 4.340 -0.006 0.000 0.287 3 L C 0.751 177.646 176.870 0.042 0.000 1.023 3 L CA -0.907 53.948 54.840 0.024 0.000 0.819 3 L CB 1.312 43.385 42.059 0.024 0.000 1.212 3 L HN 0.025 nan 8.230 nan 0.000 0.420 4 R N 4.178 124.716 120.500 0.064 0.000 2.216 4 R HA 0.194 4.530 4.340 -0.006 0.000 0.332 4 R C -1.707 174.676 176.300 0.138 0.000 1.056 4 R CA -1.716 54.451 56.100 0.112 0.000 0.901 4 R CB 0.949 31.337 30.300 0.145 0.000 1.039 4 R HN 0.328 nan 8.270 nan 0.000 0.456 5 P HA -0.230 nan 4.420 nan 0.000 0.216 5 P C 0.983 178.319 177.300 0.060 0.000 1.167 5 P CA 1.567 64.707 63.100 0.066 0.000 0.933 5 P CB 0.128 31.857 31.700 0.048 0.000 0.793 6 L N -3.731 117.534 121.223 0.070 0.000 2.650 6 L HA 0.041 4.377 4.340 -0.006 0.000 0.235 6 L C 1.397 178.163 176.870 -0.173 0.000 1.149 6 L CA 0.512 55.298 54.840 -0.089 0.000 0.887 6 L CB -0.449 41.513 42.059 -0.162 0.000 1.021 6 L HN -0.046 nan 8.230 nan 0.000 0.441 7 F N -1.361 118.589 119.950 -0.000 0.000 1.939 7 F HA 0.112 4.639 4.527 -0.000 0.000 0.225 7 F C 2.033 177.833 175.800 -0.000 0.000 1.213 7 F CA -0.365 57.635 58.000 -0.000 0.000 1.303 7 F CB -0.255 38.745 39.000 -0.000 0.000 1.808 7 F HN -0.307 nan 8.300 nan 0.000 0.329 8 E N 1.117 121.456 120.200 0.232 0.000 2.284 8 E HA -0.184 4.162 4.350 -0.006 0.000 0.200 8 E C 1.517 178.164 176.600 0.078 0.000 1.008 8 E CA 1.514 57.982 56.400 0.113 0.000 0.829 8 E CB -0.190 29.553 29.700 0.071 0.000 0.744 8 E HN 0.366 nan 8.360 nan 0.000 0.491 9 K N -0.075 120.370 120.400 0.075 0.000 2.118 9 K HA 0.102 4.418 4.320 -0.006 0.000 0.214 9 K C 1.806 178.422 176.600 0.026 0.000 1.023 9 K CA 0.418 56.729 56.287 0.040 0.000 0.948 9 K CB -0.162 32.358 32.500 0.034 0.000 0.851 9 K HN -0.098 nan 8.250 nan 0.000 0.455 10 K N 1.428 121.834 120.400 0.009 0.000 2.318 10 K HA -0.185 4.131 4.320 -0.006 0.000 0.204 10 K C 0.638 177.240 176.600 0.004 0.000 1.044 10 K CA 1.192 57.472 56.287 -0.012 0.000 0.932 10 K CB -0.397 32.070 32.500 -0.055 0.000 0.734 10 K HN 0.306 nan 8.250 nan 0.000 0.473 11 S N 0.207 115.926 115.700 0.032 0.000 3.766 11 S HA -0.126 4.341 4.470 -0.006 0.000 0.416 11 S C -0.299 174.329 174.600 0.047 0.000 0.902 11 S CA 0.089 58.316 58.200 0.045 0.000 1.283 11 S CB -1.636 61.581 63.200 0.028 0.000 0.891 11 S HN 0.304 nan 8.310 nan 0.000 0.556 12 L N 1.384 122.653 121.223 0.076 0.000 2.323 12 L HA 0.699 5.035 4.340 -0.006 0.000 0.265 12 L C 0.744 177.741 176.870 0.212 0.000 1.012 12 L CA -1.087 53.808 54.840 0.092 0.000 0.820 12 L CB 1.711 43.774 42.059 0.006 0.000 1.334 12 L HN 0.413 nan 8.230 nan 0.000 0.427 13 E N 0.759 121.075 120.200 0.193 0.000 2.405 13 E HA 0.811 5.157 4.350 -0.006 0.000 0.249 13 E C -0.019 176.749 176.600 0.280 0.000 1.028 13 E CA -0.082 56.430 56.400 0.188 0.000 0.897 13 E CB 1.876 31.631 29.700 0.092 0.000 1.262 13 E HN 0.564 nan 8.360 nan 0.000 0.442 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494