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 1ixu_1_A DATA FIRST_RESID 1 DATA SEQUENCE FATMRYPSDS DE 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 F HA 0.000 4.529 4.527 0.003 0.000 0.279 1 F C 0.000 175.802 175.800 0.004 0.000 0.967 1 F CA 0.000 58.002 58.000 0.003 0.000 1.383 1 F CB 0.000 39.002 39.000 0.004 0.000 1.145 2 A N 3.054 125.985 122.820 0.185 0.000 2.425 2 A HA 0.185 4.549 4.320 0.075 0.000 0.249 2 A C -0.425 177.219 177.584 0.100 0.000 1.084 2 A CA -0.117 51.982 52.037 0.104 0.000 0.781 2 A CB 0.399 19.444 19.000 0.075 0.000 1.019 2 A HN 0.265 8.540 8.150 0.209 0.000 0.490 3 T N -2.487 112.109 114.554 0.069 0.000 2.899 3 T HA -0.053 4.336 4.350 0.063 0.000 0.295 3 T C -0.100 174.627 174.700 0.045 0.000 1.033 3 T CA -0.226 61.908 62.100 0.057 0.000 1.084 3 T CB 0.802 69.698 68.868 0.047 0.000 0.979 3 T HN -0.242 8.032 8.240 0.057 0.000 0.532 4 M N 1.830 121.455 119.600 0.041 0.000 3.043 4 M HA 0.079 4.580 4.480 0.035 0.000 0.309 4 M C -0.685 175.647 176.300 0.053 0.000 1.202 4 M CA -0.466 54.858 55.300 0.039 0.000 0.869 4 M CB 0.086 32.704 32.600 0.031 0.000 1.327 4 M HN 0.149 8.464 8.290 0.042 0.000 0.524 5 R N 0.599 121.132 120.500 0.055 0.000 2.580 5 R HA 0.070 4.466 4.340 0.093 0.000 0.267 5 R C -1.768 174.596 176.300 0.106 0.000 1.125 5 R CA -0.354 55.794 56.100 0.080 0.000 1.188 5 R CB 2.210 32.546 30.300 0.061 0.000 1.155 5 R HN -0.263 8.298 8.270 0.043 -0.265 0.586 6 Y N 0.900 121.204 120.300 0.006 0.000 2.341 6 Y HA 0.168 4.720 4.550 0.005 0.000 0.337 6 Y C -1.618 174.285 175.900 0.005 0.000 1.014 6 Y CA -3.434 54.669 58.100 0.005 0.000 1.111 6 Y CB 1.165 39.627 38.460 0.004 0.000 1.194 6 Y HN 0.038 8.452 8.280 0.223 0.000 0.462 7 P HA -0.062 3.703 4.420 -1.093 0.000 0.217 7 P C -1.512 175.641 177.300 -0.245 0.000 1.151 7 P CA 0.922 63.592 63.100 -0.716 0.000 0.828 7 P CB 0.609 31.958 31.700 -0.584 0.000 0.788 8 S N -3.693 111.915 115.700 -0.152 0.000 2.671 8 S HA 0.133 4.684 4.470 -0.035 -0.102 0.277 8 S C -0.135 174.443 174.600 -0.036 0.000 1.165 8 S CA -1.134 57.027 58.200 -0.064 0.000 0.822 8 S CB 2.821 65.985 63.200 -0.060 0.000 1.150 8 S HN -0.565 7.607 8.310 -0.179 0.031 0.479 9 D N -0.086 120.308 120.400 -0.010 0.000 2.219 9 D HA -0.184 4.463 4.640 0.011 0.000 0.205 9 D C 0.105 176.402 176.300 -0.005 0.000 0.970 9 D CA 2.944 56.946 54.000 0.003 0.000 0.851 9 D CB 0.288 41.097 40.800 0.014 0.000 0.943 9 D HN 0.334 8.702 8.370 -0.005 0.000 0.488 10 S N -4.888 110.803 115.700 -0.015 0.000 3.093 10 S HA 0.087 4.549 4.470 -0.013 0.000 0.251 10 S C -1.177 173.408 174.600 -0.024 0.000 0.905 10 S CA -0.040 58.151 58.200 -0.015 0.000 1.124 10 S CB -0.532 62.663 63.200 -0.008 0.000 1.124 10 S HN -0.443 7.827 8.310 -0.018 0.029 0.574 11 D N 2.421 122.798 120.400 -0.039 0.000 2.165 11 D HA 0.025 4.644 4.640 -0.035 0.000 0.213 11 D C -0.355 175.916 176.300 -0.048 0.000 0.983 11 D CA 2.034 56.006 54.000 -0.046 0.000 0.881 11 D CB 0.670 41.431 40.800 -0.066 0.000 1.028 11 D HN -0.172 8.170 8.370 -0.047 0.000 0.457 12 E N 0.000 120.161 120.200 -0.064 0.000 2.725 12 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 12 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 12 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 12 E HN 0.000 8.308 8.360 -0.086 0.000 0.440