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 1lvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE IRENLKDSGL F 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 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 1 I C 0.000 176.067 176.117 -0.083 0.000 1.063 1 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 2 R N 1.723 122.175 120.500 -0.079 0.000 2.185 2 R HA -0.299 3.964 4.340 -0.128 0.000 0.247 2 R C 1.238 177.504 176.300 -0.057 0.000 1.159 2 R CA 2.964 59.014 56.100 -0.083 0.000 0.988 2 R CB -0.496 29.772 30.300 -0.052 0.000 0.871 2 R HN 0.302 8.532 8.270 -0.066 0.000 0.458 3 E N -2.542 117.634 120.200 -0.040 0.000 2.152 3 E HA -0.301 4.041 4.350 -0.013 0.000 0.192 3 E C 1.677 178.264 176.600 -0.022 0.000 0.983 3 E CA 2.813 59.200 56.400 -0.022 0.000 0.818 3 E CB -0.282 29.408 29.700 -0.016 0.000 0.758 3 E HN 0.344 8.642 8.360 -0.041 0.037 0.467 4 N N 0.379 119.056 118.700 -0.038 0.000 2.106 4 N HA -0.216 4.514 4.740 -0.016 0.000 0.188 4 N C 2.308 177.800 175.510 -0.030 0.000 1.029 4 N CA 2.882 55.913 53.050 -0.032 0.000 0.848 4 N CB 0.096 38.556 38.487 -0.045 0.000 1.007 4 N HN -0.031 8.181 8.380 -0.050 0.139 0.423 5 L N -0.544 120.630 121.223 -0.082 0.000 2.046 5 L HA -0.321 4.010 4.340 -0.015 0.000 0.208 5 L C 2.090 178.993 176.870 0.055 0.000 1.077 5 L CA 2.808 57.600 54.840 -0.080 0.000 0.747 5 L CB -0.332 41.481 42.059 -0.411 0.000 0.896 5 L HN -0.478 7.681 8.230 -0.119 0.000 0.432 6 K N -1.303 119.111 120.400 0.024 0.000 2.113 6 K HA -0.486 3.888 4.320 0.089 0.000 0.208 6 K C 2.086 178.720 176.600 0.057 0.000 1.047 6 K CA 3.372 59.692 56.287 0.055 0.000 0.928 6 K CB -0.350 32.165 32.500 0.025 0.000 0.716 6 K HN -0.010 8.119 8.250 -0.021 0.108 0.446 7 D N -2.415 118.009 120.400 0.040 0.000 2.123 7 D HA -0.176 4.483 4.640 0.032 0.000 0.200 7 D C 2.261 178.594 176.300 0.054 0.000 0.976 7 D CA 2.543 56.565 54.000 0.037 0.000 0.831 7 D CB -0.284 40.529 40.800 0.023 0.000 0.974 7 D HN -0.520 7.748 8.370 0.025 0.117 0.469 8 S N -1.553 114.194 115.700 0.078 0.000 2.402 8 S HA -0.265 4.247 4.470 0.070 0.000 0.233 8 S C 1.976 176.632 174.600 0.092 0.000 1.030 8 S CA 1.845 60.104 58.200 0.098 0.000 1.003 8 S CB 0.220 63.518 63.200 0.164 0.000 0.813 8 S HN -0.552 7.721 8.310 0.075 0.082 0.477 9 G N 0.479 109.345 108.800 0.110 0.000 2.179 9 G HA2 -0.358 3.647 3.960 0.074 0.000 0.260 9 G HA3 -0.358 3.629 3.960 0.045 0.000 0.260 9 G C 0.210 175.139 174.900 0.049 0.000 0.977 9 G CA 0.571 45.714 45.100 0.072 0.000 0.641 9 G HN -0.184 8.077 8.290 0.133 0.109 0.533 10 L N -2.128 119.137 121.223 0.069 0.000 2.627 10 L HA -0.032 4.218 4.340 -0.150 0.000 0.232 10 L C -0.527 176.078 176.870 -0.442 0.000 1.150 10 L CA 0.534 55.287 54.840 -0.146 0.000 0.917 10 L CB 0.080 42.044 42.059 -0.158 0.000 1.104 10 L HN -0.627 7.610 8.230 0.165 0.093 0.445 11 F N 0.000 119.950 119.950 -0.000 0.000 0.000 11 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 11 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 11 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 11 F HN 0.000 8.303 8.300 0.189 0.111 0.000