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 1o0d_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 0.000 174.997 174.990 0.012 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 0.483 109.291 108.800 0.013 0.000 2.220 2 G HA2 -0.157 3.804 3.960 0.000 0.000 0.269 2 G HA3 -0.157 3.804 3.960 0.000 0.000 0.269 2 G C -0.513 174.399 174.900 0.021 0.000 0.977 2 G CA 0.765 45.873 45.100 0.013 0.000 0.634 2 G HN 1.361 nan 8.290 nan 0.000 0.539 3 L N 1.517 122.756 121.223 0.027 0.000 2.277 3 L HA 0.509 4.850 4.340 0.000 0.000 0.284 3 L C 0.938 177.841 176.870 0.055 0.000 1.028 3 L CA -0.847 54.017 54.840 0.039 0.000 0.835 3 L CB 1.099 43.177 42.059 0.031 0.000 1.215 3 L HN 0.204 nan 8.230 nan 0.000 0.425 4 R N 4.633 125.184 120.500 0.086 0.000 2.442 4 R HA 0.151 4.491 4.340 0.000 0.000 0.291 4 R C -1.420 174.948 176.300 0.114 0.000 1.069 4 R CA -1.317 54.858 56.100 0.125 0.000 1.022 4 R CB 0.314 30.743 30.300 0.215 0.000 0.976 4 R HN 0.347 nan 8.270 nan 0.000 0.443 5 P HA -0.148 nan 4.420 nan 0.000 0.216 5 P C 0.562 177.846 177.300 -0.027 0.000 1.150 5 P CA 1.304 64.418 63.100 0.023 0.000 0.837 5 P CB 0.235 31.944 31.700 0.015 0.000 0.786 6 L N -3.863 117.330 121.223 -0.050 0.000 2.611 6 L HA 0.148 4.488 4.340 0.000 0.000 0.229 6 L C 1.012 177.449 176.870 -0.723 0.000 1.137 6 L CA 0.355 54.995 54.840 -0.334 0.000 0.901 6 L CB -0.214 41.618 42.059 -0.378 0.000 1.098 6 L HN -0.025 nan 8.230 nan 0.000 0.456 7 F N -1.141 118.809 119.950 -0.000 0.000 1.921 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.221 7 F C 2.021 177.821 175.800 -0.000 0.000 1.250 7 F CA -0.360 57.641 58.000 -0.000 0.000 1.296 7 F CB -0.102 38.898 39.000 -0.000 0.000 1.897 7 F HN -0.311 nan 8.300 nan 0.000 0.209 8 E N 1.091 121.425 120.200 0.223 0.000 2.130 8 E HA -0.190 4.160 4.350 0.000 0.000 0.196 8 E C 1.571 178.210 176.600 0.064 0.000 0.998 8 E CA 1.540 58.008 56.400 0.113 0.000 0.806 8 E CB -0.251 29.499 29.700 0.084 0.000 0.738 8 E HN 0.260 nan 8.360 nan 0.000 0.459 9 K N 0.025 120.455 120.400 0.051 0.000 2.439 9 K HA -0.000 4.320 4.320 0.000 0.000 0.197 9 K C 0.954 177.555 176.600 0.002 0.000 1.041 9 K CA 0.699 56.999 56.287 0.021 0.000 0.970 9 K CB 0.225 32.734 32.500 0.015 0.000 0.773 9 K HN 0.005 nan 8.250 nan 0.000 0.479 10 K N -0.635 119.760 120.400 -0.008 0.000 2.447 10 K HA 0.126 4.446 4.320 0.000 0.000 0.205 10 K C 0.090 176.684 176.600 -0.011 0.000 1.059 10 K CA 0.004 56.275 56.287 -0.027 0.000 1.065 10 K CB 1.186 33.644 32.500 -0.070 0.000 0.885 10 K HN -0.143 nan 8.250 nan 0.000 0.545 11 S N 0.949 116.659 115.700 0.017 0.000 3.586 11 S HA -0.131 4.340 4.470 0.000 0.000 0.309 11 S C -0.311 174.317 174.600 0.046 0.000 1.195 11 S CA 0.284 58.503 58.200 0.032 0.000 0.895 11 S CB -0.793 62.419 63.200 0.019 0.000 0.983 11 S HN 0.169 nan 8.310 nan 0.000 0.563 12 L N 1.782 123.041 121.223 0.059 0.000 2.322 12 L HA 0.640 4.980 4.340 0.000 0.000 0.279 12 L C 0.839 177.871 176.870 0.270 0.000 1.036 12 L CA 0.119 55.017 54.840 0.095 0.000 0.807 12 L CB 1.305 43.349 42.059 -0.025 0.000 1.226 12 L HN 0.281 nan 8.230 nan 0.000 0.433 13 E N 0.364 120.710 120.200 0.244 0.000 3.362 13 E HA 0.757 5.107 4.350 0.000 0.000 0.253 13 E C 0.314 177.066 176.600 0.253 0.000 0.962 13 E CA -0.254 56.274 56.400 0.214 0.000 1.399 13 E CB 0.637 30.389 29.700 0.088 0.000 1.668 13 E HN 0.668 nan 8.360 nan 0.000 0.563 14 G N 0.291 109.090 108.800 -0.003 0.000 2.848 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 14 G C -0.196 174.702 174.900 -0.003 0.000 1.374 14 G CA 0.383 45.481 45.100 -0.003 0.000 0.982 14 G HN 0.440 nan 8.290 nan 0.000 0.563 15 R N 0.000 120.498 120.500 -0.004 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 15 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535