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 1abj_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 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 1.262 110.066 108.800 0.006 0.000 2.166 2 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 2 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 2 G C -0.337 174.568 174.900 0.009 0.000 0.986 2 G CA 0.852 45.955 45.100 0.004 0.000 0.683 2 G HN 1.426 nan 8.290 nan 0.000 0.527 3 L N 0.184 121.418 121.223 0.019 0.000 2.298 3 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 3 L C 0.726 177.624 176.870 0.047 0.000 1.013 3 L CA -0.951 53.908 54.840 0.030 0.000 0.824 3 L CB 1.450 43.527 42.059 0.029 0.000 1.221 3 L HN 0.034 nan 8.230 nan 0.000 0.418 4 R N 3.835 124.378 120.500 0.073 0.000 2.234 4 R HA 0.221 4.561 4.340 -0.000 0.000 0.324 4 R C -1.601 174.780 176.300 0.134 0.000 1.054 4 R CA -1.650 54.523 56.100 0.122 0.000 0.912 4 R CB 1.055 31.460 30.300 0.174 0.000 1.030 4 R HN 0.332 nan 8.270 nan 0.000 0.455 5 P HA -0.202 nan 4.420 nan 0.000 0.212 5 P C 0.911 178.228 177.300 0.027 0.000 1.178 5 P CA 1.466 64.598 63.100 0.053 0.000 0.915 5 P CB 0.109 31.830 31.700 0.035 0.000 0.788 6 L N -3.542 117.690 121.223 0.014 0.000 2.549 6 L HA -0.053 4.287 4.340 -0.000 0.000 0.229 6 L C 1.699 178.354 176.870 -0.360 0.000 1.158 6 L CA 0.943 55.675 54.840 -0.180 0.000 0.842 6 L CB -0.515 41.421 42.059 -0.205 0.000 0.952 6 L HN -0.063 nan 8.230 nan 0.000 0.452 7 F N -1.379 118.571 119.950 -0.000 0.000 2.102 7 F HA 0.107 4.634 4.527 -0.000 0.000 0.245 7 F C 2.253 178.053 175.800 -0.000 0.000 1.049 7 F CA -0.156 57.844 58.000 -0.000 0.000 1.227 7 F CB -0.206 38.794 39.000 -0.000 0.000 1.527 7 F HN -0.279 nan 8.300 nan 0.000 0.624 8 E N 0.672 121.001 120.200 0.216 0.000 2.072 8 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 8 E C 1.810 178.452 176.600 0.070 0.000 0.982 8 E CA 0.857 57.324 56.400 0.111 0.000 0.803 8 E CB -0.099 29.647 29.700 0.077 0.000 0.755 8 E HN -0.069 nan 8.360 nan 0.000 0.453 9 K N 0.564 121.004 120.400 0.066 0.000 2.218 9 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 9 K C 1.263 177.874 176.600 0.018 0.000 1.046 9 K CA 1.073 57.381 56.287 0.035 0.000 0.933 9 K CB 0.057 32.574 32.500 0.029 0.000 0.728 9 K HN -0.092 nan 8.250 nan 0.000 0.454 10 K N -0.154 120.255 120.400 0.015 0.000 2.374 10 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 10 K C -0.049 176.553 176.600 0.003 0.000 1.023 10 K CA 0.038 56.318 56.287 -0.012 0.000 1.103 10 K CB 0.125 32.587 32.500 -0.063 0.000 0.848 10 K HN -0.026 nan 8.250 nan 0.000 0.528 11 S N 0.607 116.324 115.700 0.028 0.000 3.641 11 S HA -0.168 4.302 4.470 -0.000 0.000 0.346 11 S C -0.080 174.543 174.600 0.037 0.000 1.074 11 S CA 0.352 58.571 58.200 0.033 0.000 1.026 11 S CB -1.157 62.054 63.200 0.019 0.000 0.908 11 S HN 0.106 nan 8.310 nan 0.000 0.479 12 L N 0.791 122.050 121.223 0.060 0.000 2.335 12 L HA 0.748 5.087 4.340 -0.000 0.000 0.268 12 L C 0.713 177.692 176.870 0.181 0.000 1.016 12 L CA -0.207 54.681 54.840 0.080 0.000 0.805 12 L CB 0.904 42.958 42.059 -0.008 0.000 1.311 12 L HN 0.294 nan 8.230 nan 0.000 0.456 13 E N -0.456 119.881 120.200 0.229 0.000 2.440 13 E HA 0.410 4.760 4.350 -0.000 0.000 0.263 13 E C -0.433 176.347 176.600 0.300 0.000 0.938 13 E CA -1.226 55.301 56.400 0.213 0.000 0.831 13 E CB 1.974 31.735 29.700 0.101 0.000 1.456 13 E HN 0.338 nan 8.360 nan 0.000 0.427 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494