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 2zhe_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 1.147 109.955 108.800 0.013 0.000 2.175 2 G HA2 -0.195 3.767 3.960 0.004 0.000 0.265 2 G HA3 -0.195 3.767 3.960 0.004 0.000 0.265 2 G C -0.349 174.563 174.900 0.020 0.000 0.979 2 G CA 0.840 45.947 45.100 0.013 0.000 0.663 2 G HN 1.428 nan 8.290 nan 0.000 0.533 3 L N 0.387 121.626 121.223 0.027 0.000 2.305 3 L HA 0.569 4.912 4.340 0.004 0.000 0.284 3 L C 0.724 177.627 176.870 0.056 0.000 1.013 3 L CA -0.959 53.905 54.840 0.040 0.000 0.819 3 L CB 1.460 43.539 42.059 0.032 0.000 1.227 3 L HN 0.041 nan 8.230 nan 0.000 0.417 4 R N 3.573 124.127 120.500 0.090 0.000 2.265 4 R HA 0.223 4.566 4.340 0.004 0.000 0.314 4 R C -1.663 174.704 176.300 0.112 0.000 1.053 4 R CA -1.618 54.560 56.100 0.129 0.000 0.931 4 R CB 0.898 31.338 30.300 0.232 0.000 1.024 4 R HN 0.312 nan 8.270 nan 0.000 0.457 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 0.709 177.994 177.300 -0.025 0.000 1.150 5 P CA 1.046 64.158 63.100 0.021 0.000 0.843 5 P CB 0.262 31.968 31.700 0.011 0.000 0.787 6 L N -3.602 117.594 121.223 -0.045 0.000 2.591 6 L HA 0.170 4.512 4.340 0.004 0.000 0.228 6 L C 1.260 177.740 176.870 -0.649 0.000 1.133 6 L CA 1.003 55.652 54.840 -0.317 0.000 0.880 6 L CB -1.095 40.742 42.059 -0.369 0.000 1.033 6 L HN -0.079 nan 8.230 nan 0.000 0.450 7 F N -1.238 118.712 119.950 -0.000 0.000 1.996 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.222 7 F C 2.133 177.933 175.800 -0.000 0.000 1.203 7 F CA -0.206 57.794 58.000 -0.000 0.000 1.296 7 F CB -0.279 38.721 39.000 -0.000 0.000 1.782 7 F HN -0.233 nan 8.300 nan 0.000 0.334 8 E N 0.955 121.284 120.200 0.214 0.000 2.070 8 E HA -0.212 4.141 4.350 0.004 0.000 0.197 8 E C 1.786 178.423 176.600 0.062 0.000 1.004 8 E CA 1.669 58.134 56.400 0.109 0.000 0.805 8 E CB -0.221 29.529 29.700 0.083 0.000 0.744 8 E HN 0.180 nan 8.360 nan 0.000 0.451 9 K N 0.223 120.654 120.400 0.051 0.000 2.209 9 K HA -0.113 4.209 4.320 0.004 0.000 0.204 9 K C 1.024 177.627 176.600 0.006 0.000 1.048 9 K CA 1.178 57.478 56.287 0.022 0.000 0.940 9 K CB 0.127 32.636 32.500 0.015 0.000 0.729 9 K HN 0.042 nan 8.250 nan 0.000 0.451 10 K N -0.599 119.798 120.400 -0.004 0.000 2.399 10 K HA 0.186 4.509 4.320 0.004 0.000 0.204 10 K C 0.107 176.705 176.600 -0.004 0.000 1.023 10 K CA 0.046 56.321 56.287 -0.021 0.000 1.127 10 K CB 1.087 33.551 32.500 -0.060 0.000 0.856 10 K HN -0.125 nan 8.250 nan 0.000 0.514 11 S N 1.111 116.824 115.700 0.021 0.000 3.614 11 S HA -0.141 4.332 4.470 0.004 0.000 0.360 11 S C -0.146 174.480 174.600 0.044 0.000 1.023 11 S CA 0.220 58.441 58.200 0.035 0.000 1.114 11 S CB -1.335 61.878 63.200 0.021 0.000 0.907 11 S HN 0.344 nan 8.310 nan 0.000 0.470 12 L N 1.310 122.571 121.223 0.064 0.000 2.331 12 L HA 0.616 4.959 4.340 0.004 0.000 0.275 12 L C 0.861 177.872 176.870 0.235 0.000 1.022 12 L CA -0.904 53.993 54.840 0.095 0.000 0.812 12 L CB 1.318 43.374 42.059 -0.006 0.000 1.257 12 L HN 0.358 nan 8.230 nan 0.000 0.435 13 E N 1.596 121.921 120.200 0.207 0.000 2.518 13 E HA 0.546 4.899 4.350 0.004 0.000 0.248 13 E C -0.746 175.980 176.600 0.210 0.000 1.028 13 E CA -0.868 55.639 56.400 0.180 0.000 0.922 13 E CB 2.533 32.280 29.700 0.079 0.000 1.299 13 E HN 0.356 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494