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 1tmu_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 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.255 110.061 108.800 0.010 0.000 2.168 2 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.263 2 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.263 2 G C -0.313 174.597 174.900 0.017 0.000 0.977 2 G CA 0.692 45.798 45.100 0.010 0.000 0.659 2 G HN 1.323 nan 8.290 nan 0.000 0.533 3 L N 0.851 122.088 121.223 0.024 0.000 2.287 3 L HA 0.505 4.844 4.340 -0.000 0.000 0.287 3 L C 0.845 177.744 176.870 0.050 0.000 1.022 3 L CA -0.923 53.938 54.840 0.035 0.000 0.814 3 L CB 1.211 43.287 42.059 0.030 0.000 1.217 3 L HN 0.100 nan 8.230 nan 0.000 0.420 4 R N 4.200 124.746 120.500 0.077 0.000 2.308 4 R HA 0.203 4.543 4.340 -0.000 0.000 0.305 4 R C -1.674 174.694 176.300 0.114 0.000 1.053 4 R CA -1.665 54.502 56.100 0.112 0.000 0.957 4 R CB 0.823 31.231 30.300 0.180 0.000 1.022 4 R HN 0.322 nan 8.270 nan 0.000 0.461 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 0.725 178.033 177.300 0.014 0.000 1.150 5 P CA 1.095 64.221 63.100 0.042 0.000 0.843 5 P CB 0.272 31.989 31.700 0.028 0.000 0.787 6 L N -3.752 117.487 121.223 0.026 0.000 2.592 6 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 6 L C 1.376 178.041 176.870 -0.340 0.000 1.127 6 L CA 0.896 55.636 54.840 -0.167 0.000 0.884 6 L CB -1.021 40.897 42.059 -0.235 0.000 1.065 6 L HN -0.092 nan 8.230 nan 0.000 0.457 7 F N -0.986 118.964 119.950 -0.000 0.000 2.373 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.253 7 F C 2.184 177.984 175.800 -0.000 0.000 0.954 7 F CA 0.000 58.000 58.000 -0.000 0.000 1.136 7 F CB -0.248 38.752 39.000 -0.000 0.000 1.342 7 F HN -0.175 nan 8.300 nan 0.000 0.701 8 E N 1.085 121.411 120.200 0.209 0.000 2.021 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 8 E C 1.714 178.350 176.600 0.060 0.000 1.015 8 E CA 1.682 58.146 56.400 0.107 0.000 0.824 8 E CB -0.316 29.433 29.700 0.082 0.000 0.762 8 E HN 0.156 nan 8.360 nan 0.000 0.454 9 K N 0.041 120.471 120.400 0.050 0.000 2.589 9 K HA -0.098 4.222 4.320 -0.000 0.000 0.195 9 K C 0.982 177.586 176.600 0.006 0.000 1.042 9 K CA 0.838 57.139 56.287 0.024 0.000 0.940 9 K CB 0.102 32.614 32.500 0.020 0.000 0.776 9 K HN -0.054 nan 8.250 nan 0.000 0.487 10 K N -0.491 119.908 120.400 -0.001 0.000 2.533 10 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 10 K C -0.630 175.960 176.600 -0.016 0.000 1.096 10 K CA 0.097 56.369 56.287 -0.024 0.000 1.056 10 K CB 1.109 33.569 32.500 -0.067 0.000 0.890 10 K HN -0.074 nan 8.250 nan 0.000 0.552 11 S N 1.101 116.807 115.700 0.010 0.000 3.631 11 S HA -0.171 4.299 4.470 -0.000 0.000 0.366 11 S C -0.173 174.440 174.600 0.023 0.000 0.993 11 S CA 0.627 58.839 58.200 0.021 0.000 1.167 11 S CB -1.413 61.795 63.200 0.014 0.000 0.909 11 S HN 0.332 nan 8.310 nan 0.000 0.478 12 L N 0.339 121.585 121.223 0.037 0.000 2.342 12 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 12 L C 0.465 177.469 176.870 0.223 0.000 1.008 12 L CA -0.555 54.314 54.840 0.049 0.000 0.818 12 L CB 1.821 43.812 42.059 -0.114 0.000 1.296 12 L HN 0.334 nan 8.230 nan 0.000 0.427 13 E N 1.582 121.922 120.200 0.233 0.000 2.390 13 E HA 0.763 5.113 4.350 -0.000 0.000 0.249 13 E C -1.172 175.618 176.600 0.317 0.000 0.981 13 E CA -0.611 55.938 56.400 0.248 0.000 0.860 13 E CB 2.031 31.800 29.700 0.115 0.000 1.278 13 E HN 0.379 nan 8.360 nan 0.000 0.416 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494