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 1ett_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 0.000 174.999 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.893 110.702 108.800 0.015 0.000 2.233 2 G HA2 -0.287 nan 3.960 nan 0.000 0.270 2 G HA3 -0.287 nan 3.960 nan 0.000 0.270 2 G C -1.293 173.621 174.900 0.022 0.000 1.011 2 G CA 0.670 45.779 45.100 0.014 0.000 0.762 2 G HN 0.218 8.518 8.290 0.016 0.000 0.511 3 L N -0.880 120.362 121.223 0.031 0.000 2.353 3 L HA 0.091 nan 4.340 nan 0.000 0.270 3 L C -0.568 176.339 176.870 0.063 0.000 1.003 3 L CA -1.087 53.780 54.840 0.044 0.000 0.862 3 L CB 1.261 43.341 42.059 0.035 0.000 1.221 3 L HN -0.709 7.483 8.230 0.028 0.055 0.430 4 R N 4.725 125.285 120.500 0.098 0.000 2.401 4 R HA 0.074 nan 4.340 nan 0.000 0.299 4 R C -1.153 175.227 176.300 0.132 0.000 1.064 4 R CA -1.722 54.466 56.100 0.147 0.000 1.000 4 R CB -0.313 30.143 30.300 0.260 0.000 0.973 4 R HN 0.262 8.726 8.270 0.098 -0.135 0.438 5 P HA -0.334 nan 4.420 nan 0.000 0.216 5 P C 0.678 177.951 177.300 -0.045 0.000 1.167 5 P CA 3.165 66.276 63.100 0.019 0.000 0.933 5 P CB -0.017 31.689 31.700 0.011 0.000 0.793 6 L N -7.415 113.741 121.223 -0.112 0.000 2.633 6 L HA -0.155 nan 4.340 nan 0.000 0.235 6 L C 0.219 176.635 176.870 -0.757 0.000 1.163 6 L CA 1.062 55.655 54.840 -0.412 0.000 0.859 6 L CB -0.902 40.853 42.059 -0.505 0.000 0.973 6 L HN -0.079 8.141 8.230 -0.017 0.000 0.451 7 F N -4.229 115.721 119.950 -0.000 0.000 1.965 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.237 7 F C 1.470 177.270 175.800 -0.000 0.000 1.132 7 F CA 1.158 59.158 58.000 -0.000 0.000 1.272 7 F CB 0.647 39.647 39.000 -0.000 0.000 1.657 7 F HN -0.562 7.644 8.300 -0.007 0.090 0.525 8 E N 0.744 121.063 120.200 0.199 0.000 2.038 8 E HA -0.283 nan 4.350 nan 0.000 0.195 8 E C 2.805 179.439 176.600 0.056 0.000 1.000 8 E CA 3.631 60.098 56.400 0.111 0.000 0.803 8 E CB -0.345 29.411 29.700 0.093 0.000 0.750 8 E HN 0.108 8.628 8.360 0.267 0.000 0.448 9 K N -1.042 119.382 120.400 0.040 0.000 2.148 9 K HA -0.185 nan 4.320 nan 0.000 0.204 9 K C 1.981 178.577 176.600 -0.006 0.000 1.050 9 K CA 2.481 58.776 56.287 0.013 0.000 0.942 9 K CB 0.032 32.537 32.500 0.007 0.000 0.724 9 K HN -0.665 7.617 8.250 0.053 0.000 0.446 10 K N -2.283 118.100 120.400 -0.027 0.000 2.476 10 K HA -0.024 nan 4.320 nan 0.000 0.196 10 K C -1.239 175.343 176.600 -0.029 0.000 1.025 10 K CA 0.076 56.333 56.287 -0.050 0.000 1.138 10 K CB -0.108 32.326 32.500 -0.110 0.000 0.860 10 K HN -0.533 7.616 8.250 -0.031 0.082 0.515 11 Q N -5.316 114.485 119.800 0.001 0.000 2.502 11 Q HA -0.396 nan 4.340 nan 0.000 0.273 11 Q C -0.955 175.061 176.000 0.027 0.000 1.127 11 Q CA 0.908 56.719 55.803 0.014 0.000 0.952 11 Q CB -2.901 25.839 28.738 0.004 0.000 1.333 11 Q HN -0.369 7.837 8.270 0.012 0.071 0.494 12 V N -7.769 112.176 119.914 0.051 0.000 2.638 12 V HA 0.362 nan 4.120 nan 0.000 0.306 12 V C -0.979 175.238 176.094 0.205 0.000 1.052 12 V CA -2.100 60.252 62.300 0.087 0.000 0.885 12 V CB 1.016 32.851 31.823 0.020 0.000 0.999 12 V HN -0.060 8.057 8.190 0.059 0.109 0.424 13 Q N 3.898 123.796 119.800 0.163 0.000 2.214 13 Q HA 0.015 nan 4.340 nan 0.000 0.168 13 Q C 0.549 176.675 176.000 0.210 0.000 1.047 13 Q CA 0.150 56.045 55.803 0.154 0.000 1.102 13 Q CB 0.869 29.650 28.738 0.072 0.000 1.458 13 Q HN 0.519 8.858 8.270 0.114 0.000 0.561 14 G N -0.247 108.551 108.800 -0.003 0.000 3.141 14 G HA2 -0.298 nan 3.960 nan 0.000 0.205 14 G HA3 -0.298 nan 3.960 nan 0.000 0.205 14 G C -1.297 173.601 174.900 -0.002 0.000 1.924 14 G CA -0.699 44.400 45.100 -0.003 0.000 1.573 14 G HN 0.450 8.738 8.290 -0.003 0.000 0.591 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 8.268 8.270 -0.003 0.000 0.535