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 1mwn_2_X DATA FIRST_RESID 1 DATA SEQUENCE TRTKIDWNKI LS 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 T HA 0.000 4.353 4.350 0.005 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 R N 3.572 124.074 120.500 0.003 0.000 2.490 2 R HA 0.148 4.490 4.340 0.005 0.000 0.280 2 R C -0.629 175.674 176.300 0.006 0.000 1.077 2 R CA 0.436 56.538 56.100 0.003 0.000 1.065 2 R CB 0.566 30.865 30.300 -0.001 0.000 1.003 2 R HN -0.009 8.262 8.270 0.001 0.000 0.470 3 T N -0.924 113.636 114.554 0.010 0.000 2.868 3 T HA 0.199 4.558 4.350 0.015 0.000 0.306 3 T C -0.438 174.277 174.700 0.025 0.000 1.224 3 T CA -1.312 60.798 62.100 0.018 0.000 1.012 3 T CB 1.927 70.809 68.868 0.022 0.000 1.221 3 T HN 0.045 8.291 8.240 0.011 0.000 0.499 4 K N 0.588 121.011 120.400 0.038 0.000 2.120 4 K HA 0.082 4.426 4.320 0.040 0.000 0.245 4 K C 1.158 177.809 176.600 0.085 0.000 1.024 4 K CA -0.471 55.853 56.287 0.061 0.000 0.906 4 K CB 0.670 33.221 32.500 0.085 0.000 1.051 4 K HN -0.009 8.265 8.250 0.040 0.000 0.491 5 I N -3.368 117.270 120.570 0.113 0.000 2.163 5 I HA -0.203 4.007 4.170 0.067 0.000 0.243 5 I C 0.154 176.326 176.117 0.091 0.000 1.085 5 I CA 1.764 63.122 61.300 0.096 0.000 1.347 5 I CB -0.081 37.986 38.000 0.110 0.000 1.044 5 I HN 0.113 8.403 8.210 0.132 0.000 0.408 6 D N -5.345 115.134 120.400 0.132 0.000 4.507 6 D HA -0.013 4.678 4.640 0.086 0.000 0.140 6 D C -0.766 175.595 176.300 0.102 0.000 0.848 6 D CA 0.151 54.203 54.000 0.088 0.000 0.709 6 D CB -1.049 39.770 40.800 0.032 0.000 1.586 6 D HN -0.369 8.128 8.370 0.211 0.000 0.575 7 W N 1.344 122.644 121.300 -0.000 0.000 2.421 7 W HA -0.293 4.367 4.660 -0.000 0.000 0.270 7 W C 0.722 177.241 176.519 -0.000 0.000 1.233 7 W CA 4.103 61.448 57.345 -0.000 0.000 1.226 7 W CB 0.036 29.496 29.460 -0.000 0.000 1.121 7 W HN -0.048 8.347 8.180 0.359 0.000 0.579 8 N N -2.063 116.749 118.700 0.186 0.000 2.104 8 N HA -0.447 4.377 4.740 0.140 0.000 0.190 8 N C 1.707 177.233 175.510 0.028 0.000 1.024 8 N CA 3.421 56.535 53.050 0.108 0.000 0.853 8 N CB -0.230 38.304 38.487 0.079 0.000 1.008 8 N HN 0.366 8.822 8.380 0.188 0.036 0.424 9 K N -0.978 119.418 120.400 -0.008 0.000 2.097 9 K HA -0.258 4.043 4.320 -0.032 0.000 0.205 9 K C 1.717 178.248 176.600 -0.115 0.000 1.050 9 K CA 2.530 58.787 56.287 -0.050 0.000 0.938 9 K CB -0.102 32.368 32.500 -0.049 0.000 0.718 9 K HN -0.580 7.579 8.250 0.011 0.097 0.442 10 I N -1.394 119.047 120.570 -0.214 0.000 2.163 10 I HA -0.457 3.528 4.170 -0.309 0.000 0.243 10 I C 1.792 177.742 176.117 -0.278 0.000 1.085 10 I CA 3.107 64.182 61.300 -0.376 0.000 1.347 10 I CB 0.171 37.656 38.000 -0.858 0.000 1.044 10 I HN -0.754 7.242 8.210 -0.203 0.092 0.408 11 L N -2.681 118.437 121.223 -0.175 0.000 2.046 11 L HA -0.264 4.032 4.340 -0.074 0.000 0.208 11 L C 0.371 177.213 176.870 -0.046 0.000 1.077 11 L CA 2.367 57.173 54.840 -0.055 0.000 0.747 11 L CB 0.703 42.801 42.059 0.066 0.000 0.896 11 L HN -0.496 7.655 8.230 -0.131 0.000 0.432 12 S N 0.000 115.674 115.700 -0.043 0.000 2.498 12 S HA 0.000 4.447 4.470 -0.039 0.000 0.327 12 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 12 S HN 0.000 8.200 8.310 -0.045 0.083 0.517