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 1ghw_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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 2.481 111.287 108.800 0.011 0.000 2.205 2 G HA2 -0.303 3.661 3.960 0.007 0.000 0.269 2 G HA3 -0.303 3.661 3.960 0.007 0.000 0.269 2 G C -1.651 173.260 174.900 0.018 0.000 0.977 2 G CA 0.605 45.711 45.100 0.010 0.000 0.652 2 G HN 0.367 8.663 8.290 0.011 0.000 0.539 3 L N 0.740 121.979 121.223 0.026 0.000 2.298 3 L HA 0.115 4.480 4.340 0.041 0.000 0.284 3 L C -1.604 175.299 176.870 0.055 0.000 1.013 3 L CA -1.345 53.518 54.840 0.038 0.000 0.824 3 L CB 0.487 42.565 42.059 0.031 0.000 1.221 3 L HN -0.713 7.461 8.230 0.023 0.070 0.418 4 R N 4.108 124.660 120.500 0.087 0.000 2.234 4 R HA 0.179 4.577 4.340 0.096 0.000 0.324 4 R C -0.944 175.426 176.300 0.116 0.000 1.054 4 R CA -1.830 54.347 56.100 0.129 0.000 0.912 4 R CB -0.928 29.511 30.300 0.233 0.000 1.030 4 R HN 0.289 8.951 8.270 0.091 -0.337 0.455 5 P HA -0.254 4.176 4.420 0.018 0.000 0.219 5 P C 0.021 177.310 177.300 -0.018 0.000 1.161 5 P CA 2.614 65.730 63.100 0.025 0.000 0.909 5 P CB -0.051 31.660 31.700 0.018 0.000 0.793 6 L N -8.589 112.609 121.223 -0.042 0.000 2.591 6 L HA 0.014 4.206 4.340 -0.247 0.000 0.228 6 L C -0.714 175.800 176.870 -0.595 0.000 1.133 6 L CA 0.305 54.969 54.840 -0.294 0.000 0.880 6 L CB 0.213 42.062 42.059 -0.351 0.000 1.033 6 L HN -0.333 7.913 8.230 0.042 0.009 0.450 7 F N -3.216 116.734 119.950 -0.000 0.000 1.963 7 F HA -0.174 4.394 4.527 -0.000 -0.041 0.218 7 F C 1.021 176.821 175.800 -0.000 0.000 1.249 7 F CA 1.820 59.820 58.000 -0.000 0.000 1.294 7 F CB 0.599 39.599 39.000 -0.000 0.000 1.877 7 F HN -0.308 7.881 8.300 0.122 0.184 0.210 8 E N 0.313 120.646 120.200 0.220 0.000 2.086 8 E HA -0.408 4.002 4.350 0.099 0.000 0.205 8 E C 2.295 178.932 176.600 0.062 0.000 1.027 8 E CA 3.936 60.401 56.400 0.108 0.000 0.830 8 E CB -0.922 28.827 29.700 0.082 0.000 0.751 8 E HN 0.378 8.914 8.360 0.293 0.000 0.456 9 K N -1.964 118.467 120.400 0.051 0.000 2.281 9 K HA -0.208 4.125 4.320 0.021 0.000 0.203 9 K C 1.534 178.137 176.600 0.005 0.000 1.046 9 K CA 2.197 58.497 56.287 0.022 0.000 0.938 9 K CB -0.256 32.254 32.500 0.016 0.000 0.737 9 K HN -0.606 7.685 8.250 0.069 0.000 0.458 10 K N -3.661 116.736 120.400 -0.005 0.000 2.358 10 K HA 0.116 4.424 4.320 -0.020 0.000 0.200 10 K C -0.420 176.175 176.600 -0.008 0.000 1.030 10 K CA -0.713 55.559 56.287 -0.024 0.000 1.097 10 K CB 0.588 33.047 32.500 -0.068 0.000 0.862 10 K HN -0.448 7.648 8.250 0.005 0.157 0.534 11 S N -1.775 113.935 115.700 0.017 0.000 3.698 11 S HA -0.428 4.128 4.470 0.044 -0.060 0.338 11 S C -1.009 173.615 174.600 0.040 0.000 1.089 11 S CA 1.351 59.570 58.200 0.031 0.000 0.991 11 S CB -1.403 61.808 63.200 0.017 0.000 0.909 11 S HN -0.096 8.009 8.310 0.025 0.220 0.485 12 L N -0.787 120.469 121.223 0.056 0.000 2.331 12 L HA 0.210 4.584 4.340 0.058 0.000 0.275 12 L C -0.880 176.133 176.870 0.238 0.000 1.022 12 L CA -0.736 54.149 54.840 0.076 0.000 0.812 12 L CB 1.554 43.582 42.059 -0.053 0.000 1.257 12 L HN -0.029 8.105 8.230 0.055 0.130 0.435 13 E N 0.911 121.251 120.200 0.233 0.000 2.754 13 E HA 0.071 4.558 4.350 0.227 0.000 0.224 13 E C 0.170 176.941 176.600 0.285 0.000 0.851 13 E CA -1.373 55.163 56.400 0.227 0.000 1.047 13 E CB 1.208 30.966 29.700 0.097 0.000 1.584 13 E HN 0.115 8.570 8.360 0.159 0.000 0.429 14 G N 0.486 109.285 108.800 -0.001 0.000 2.686 14 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.211 14 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.211 14 G C -0.723 174.177 174.900 0.001 0.000 0.829 14 G CA 0.343 45.443 45.100 -0.001 0.000 0.993 14 G HN 0.188 8.477 8.290 -0.002 0.000 0.330 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 8.271 8.270 0.001 0.000 0.535