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 1hgt_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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.705 110.514 108.800 0.015 0.000 2.212 2 G HA2 -0.226 3.736 3.960 0.004 0.000 0.267 2 G HA3 -0.226 3.736 3.960 0.004 0.000 0.267 2 G C -0.218 174.696 174.900 0.024 0.000 1.002 2 G CA 0.853 45.962 45.100 0.016 0.000 0.729 2 G HN 1.386 nan 8.290 nan 0.000 0.517 3 L N 0.696 121.937 121.223 0.030 0.000 2.297 3 L HA 0.418 4.761 4.340 0.004 0.000 0.277 3 L C 0.961 177.865 176.870 0.057 0.000 1.040 3 L CA -0.864 54.001 54.840 0.040 0.000 0.867 3 L CB 0.899 42.976 42.059 0.031 0.000 1.244 3 L HN 0.088 nan 8.230 nan 0.000 0.433 4 R N 3.827 124.381 120.500 0.090 0.000 2.401 4 R HA 0.095 4.437 4.340 0.004 0.000 0.299 4 R C -1.377 174.986 176.300 0.106 0.000 1.064 4 R CA -1.436 54.743 56.100 0.132 0.000 1.000 4 R CB 0.521 30.977 30.300 0.260 0.000 0.973 4 R HN 0.306 nan 8.270 nan 0.000 0.438 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 0.618 177.891 177.300 -0.046 0.000 1.153 5 P CA 1.161 64.267 63.100 0.010 0.000 0.858 5 P CB 0.212 31.915 31.700 0.005 0.000 0.789 6 L N -3.672 117.495 121.223 -0.095 0.000 2.558 6 L HA 0.167 4.509 4.340 0.004 0.000 0.225 6 L C 1.566 178.025 176.870 -0.686 0.000 1.128 6 L CA 1.069 55.669 54.840 -0.400 0.000 0.868 6 L CB -1.019 40.733 42.059 -0.512 0.000 1.006 6 L HN -0.113 nan 8.230 nan 0.000 0.454 7 F N -1.302 118.648 119.950 -0.000 0.000 2.083 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.225 7 F C 2.127 177.927 175.800 -0.000 0.000 1.146 7 F CA -0.257 57.743 58.000 -0.000 0.000 1.267 7 F CB -0.451 38.549 39.000 -0.000 0.000 1.684 7 F HN -0.252 nan 8.300 nan 0.000 0.436 8 E N 1.298 121.631 120.200 0.221 0.000 2.065 8 E HA -0.228 4.124 4.350 0.004 0.000 0.201 8 E C 1.724 178.363 176.600 0.065 0.000 1.016 8 E CA 1.914 58.381 56.400 0.113 0.000 0.818 8 E CB -0.473 29.277 29.700 0.084 0.000 0.749 8 E HN 0.301 nan 8.360 nan 0.000 0.453 9 K N 0.170 120.601 120.400 0.052 0.000 2.211 9 K HA -0.117 4.205 4.320 0.004 0.000 0.204 9 K C 1.385 177.985 176.600 0.000 0.000 1.047 9 K CA 1.259 57.557 56.287 0.019 0.000 0.935 9 K CB -0.019 32.489 32.500 0.013 0.000 0.728 9 K HN 0.049 nan 8.250 nan 0.000 0.452 10 K N -0.355 120.038 120.400 -0.012 0.000 2.374 10 K HA 0.134 4.456 4.320 0.004 0.000 0.202 10 K C 0.174 176.769 176.600 -0.009 0.000 1.040 10 K CA 0.081 56.351 56.287 -0.028 0.000 1.085 10 K CB 1.196 33.653 32.500 -0.072 0.000 0.873 10 K HN -0.037 nan 8.250 nan 0.000 0.539 11 S N 0.968 116.679 115.700 0.017 0.000 3.672 11 S HA -0.132 4.340 4.470 0.004 0.000 0.319 11 S C -0.167 174.462 174.600 0.049 0.000 1.151 11 S CA 0.144 58.365 58.200 0.035 0.000 0.911 11 S CB -1.578 61.634 63.200 0.020 0.000 0.939 11 S HN 0.281 nan 8.310 nan 0.000 0.524 12 L N 1.292 122.555 121.223 0.066 0.000 2.325 12 L HA 0.618 4.961 4.340 0.004 0.000 0.279 12 L C 0.896 177.938 176.870 0.287 0.000 1.054 12 L CA -0.664 54.243 54.840 0.111 0.000 0.804 12 L CB 1.088 43.142 42.059 -0.009 0.000 1.200 12 L HN 0.316 nan 8.230 nan 0.000 0.436 13 E N 0.541 120.897 120.200 0.259 0.000 2.446 13 E HA 0.740 5.092 4.350 0.004 0.000 0.251 13 E C 0.001 176.714 176.600 0.188 0.000 1.087 13 E CA -0.034 56.473 56.400 0.179 0.000 0.937 13 E CB 2.091 31.843 29.700 0.086 0.000 1.254 13 E HN 0.766 nan 8.360 nan 0.000 0.479 14 G N 0.510 109.308 108.800 -0.003 0.000 2.250 14 G HA2 -0.145 3.817 3.960 0.004 0.000 0.196 14 G HA3 -0.145 3.817 3.960 0.004 0.000 0.196 14 G C -0.586 174.313 174.900 -0.000 0.000 1.308 14 G CA -0.169 44.929 45.100 -0.002 0.000 1.207 14 G HN 0.516 nan 8.290 nan 0.000 0.505 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535