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 3e1k_1_P DATA FIRST_RESID 847 DATA SEQUENCE LFNTTTMDDV YNYI 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 847 L HA 0.000 nan 4.340 nan 0.000 0.249 847 L C 0.000 176.594 176.870 -0.460 0.000 1.165 847 L CA 0.000 54.688 54.840 -0.253 0.000 0.813 847 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 848 F N 1.832 121.774 119.950 -0.012 0.000 2.477 848 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 848 F C 0.073 175.863 175.800 -0.018 0.000 1.130 848 F CA -0.757 57.234 58.000 -0.015 0.000 0.948 848 F CB 1.627 40.618 39.000 -0.016 0.000 1.154 848 F HN 0.299 nan 8.300 nan 0.000 0.439 849 N N 1.845 120.610 118.700 0.107 0.000 2.555 849 N HA 0.252 4.992 4.740 -0.000 0.000 0.244 849 N C -0.014 175.535 175.510 0.067 0.000 1.114 849 N CA -0.223 52.863 53.050 0.059 0.000 0.963 849 N CB 0.665 39.161 38.487 0.015 0.000 1.276 849 N HN 0.685 nan 8.380 nan 0.000 0.510 850 T N -1.656 112.936 114.554 0.064 0.000 2.880 850 T HA 0.424 4.774 4.350 -0.000 0.000 0.279 850 T C 0.342 175.040 174.700 -0.004 0.000 0.990 850 T CA -0.745 61.375 62.100 0.033 0.000 0.938 850 T CB 0.834 69.713 68.868 0.020 0.000 1.206 850 T HN 0.095 nan 8.240 nan 0.000 0.573 851 T N 1.953 116.493 114.554 -0.023 0.000 2.767 851 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 851 T C -0.092 174.577 174.700 -0.051 0.000 0.963 851 T CA -0.350 61.723 62.100 -0.044 0.000 1.019 851 T CB 0.823 69.657 68.868 -0.056 0.000 0.923 851 T HN 0.694 nan 8.240 nan 0.000 0.468 852 T N 3.515 118.036 114.554 -0.055 0.000 2.902 852 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 852 T C 1.493 176.134 174.700 -0.099 0.000 1.009 852 T CA -0.732 61.328 62.100 -0.066 0.000 1.051 852 T CB 1.324 70.163 68.868 -0.049 0.000 0.999 852 T HN 0.626 nan 8.240 nan 0.000 0.474 853 M N 2.164 121.676 119.600 -0.146 0.000 2.067 853 M HA -0.098 4.382 4.480 -0.000 0.000 0.260 853 M C 1.598 177.723 176.300 -0.292 0.000 1.069 853 M CA 1.978 57.120 55.300 -0.263 0.000 1.117 853 M CB -0.498 31.916 32.600 -0.310 0.000 1.334 853 M HN 0.537 nan 8.290 nan 0.000 0.407 854 D N 0.872 121.156 120.400 -0.193 0.000 2.192 854 D HA -0.223 4.417 4.640 -0.000 0.000 0.189 854 D C 1.555 177.857 176.300 0.003 0.000 1.007 854 D CA 1.998 55.950 54.000 -0.080 0.000 0.859 854 D CB -0.643 40.148 40.800 -0.017 0.000 0.936 854 D HN 0.500 nan 8.370 nan 0.000 0.447 855 D N 0.170 120.564 120.400 -0.009 0.000 2.120 855 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 855 D C 2.409 178.755 176.300 0.077 0.000 0.994 855 D CA 0.609 54.629 54.000 0.033 0.000 0.838 855 D CB -0.900 39.888 40.800 -0.019 0.000 0.976 855 D HN 0.034 nan 8.370 nan 0.000 0.447 856 V N 0.707 120.625 119.914 0.006 0.000 2.265 856 V HA -0.344 3.776 4.120 -0.000 0.000 0.259 856 V C 2.374 178.593 176.094 0.208 0.000 1.084 856 V CA 1.901 64.228 62.300 0.044 0.000 1.076 856 V CB -0.647 31.142 31.823 -0.057 0.000 0.680 856 V HN 0.236 nan 8.190 nan 0.000 0.452 857 Y N 0.609 120.941 120.300 0.053 0.000 2.256 857 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 857 Y C 2.523 178.463 175.900 0.068 0.000 1.155 857 Y CA 1.180 59.311 58.100 0.051 0.000 1.203 857 Y CB -0.903 37.578 38.460 0.035 0.000 0.980 857 Y HN 0.467 nan 8.280 nan 0.000 0.530 858 N N -1.110 117.748 118.700 0.263 0.000 2.109 858 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 858 N C 1.800 177.422 175.510 0.186 0.000 1.034 858 N CA 1.239 54.405 53.050 0.192 0.000 0.846 858 N CB -0.892 37.703 38.487 0.180 0.000 1.010 858 N HN 0.299 nan 8.380 nan 0.000 0.425 859 Y N 1.116 121.454 120.300 0.063 0.000 2.352 859 Y HA 0.115 4.665 4.550 -0.000 0.000 0.292 859 Y C 1.560 177.488 175.900 0.046 0.000 1.136 859 Y CA 0.674 58.801 58.100 0.046 0.000 1.227 859 Y CB 0.134 38.617 38.460 0.039 0.000 0.991 859 Y HN 0.029 nan 8.280 nan 0.000 0.545 860 I N 0.000 120.693 120.570 0.205 0.000 2.984 860 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 860 I CA 0.000 61.379 61.300 0.132 0.000 1.566 860 I CB 0.000 38.096 38.000 0.161 0.000 1.214 860 I HN 0.000 nan 8.210 nan 0.000 0.494