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_Y 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 68.870 68.868 0.002 0.000 0.612 2 R N 3.778 124.280 120.500 0.003 0.000 2.490 2 R HA 0.183 4.526 4.340 0.005 0.000 0.280 2 R C -0.609 175.694 176.300 0.006 0.000 1.077 2 R CA 0.555 56.657 56.100 0.003 0.000 1.065 2 R CB 0.569 30.869 30.300 -0.001 0.000 1.003 2 R HN -0.058 8.213 8.270 0.001 0.000 0.470 3 T N -0.979 113.582 114.554 0.010 0.000 2.868 3 T HA 0.161 4.520 4.350 0.015 0.000 0.306 3 T C -0.657 174.058 174.700 0.025 0.000 1.224 3 T CA -1.221 60.889 62.100 0.018 0.000 1.012 3 T CB 2.060 70.942 68.868 0.023 0.000 1.221 3 T HN -0.063 8.184 8.240 0.011 0.000 0.499 4 K N 0.622 121.045 120.400 0.039 0.000 2.120 4 K HA 0.146 4.490 4.320 0.041 0.000 0.245 4 K C 1.119 177.770 176.600 0.085 0.000 1.024 4 K CA -0.600 55.724 56.287 0.061 0.000 0.906 4 K CB 0.648 33.200 32.500 0.087 0.000 1.051 4 K HN -0.043 8.231 8.250 0.041 0.000 0.491 5 I N -2.442 118.196 120.570 0.112 0.000 2.163 5 I HA -0.286 3.924 4.170 0.066 0.000 0.243 5 I C -0.305 175.867 176.117 0.091 0.000 1.085 5 I CA 1.682 63.040 61.300 0.096 0.000 1.347 5 I CB 0.044 38.109 38.000 0.109 0.000 1.044 5 I HN 0.089 8.377 8.210 0.130 0.000 0.408 6 D N -4.172 116.307 120.400 0.131 0.000 4.507 6 D HA 0.038 4.729 4.640 0.086 0.000 0.140 6 D C -0.555 175.805 176.300 0.100 0.000 0.848 6 D CA 0.013 54.066 54.000 0.088 0.000 0.709 6 D CB -1.042 39.777 40.800 0.032 0.000 1.586 6 D HN -0.301 8.195 8.370 0.211 0.000 0.575 7 W N 1.350 122.650 121.300 -0.000 0.000 2.421 7 W HA -0.293 4.367 4.660 -0.000 0.000 0.270 7 W C 0.723 177.242 176.519 -0.000 0.000 1.233 7 W CA 4.091 61.436 57.345 -0.000 0.000 1.226 7 W CB 0.035 29.494 29.460 -0.000 0.000 1.121 7 W HN -0.046 8.349 8.180 0.359 0.000 0.579 8 N N -2.051 116.759 118.700 0.183 0.000 2.104 8 N HA -0.449 4.373 4.740 0.137 0.000 0.190 8 N C 1.704 177.229 175.510 0.025 0.000 1.024 8 N CA 3.435 56.548 53.050 0.105 0.000 0.853 8 N CB -0.228 38.305 38.487 0.077 0.000 1.008 8 N HN 0.364 8.819 8.380 0.187 0.037 0.424 9 K N -0.977 119.417 120.400 -0.010 0.000 2.097 9 K HA -0.261 4.039 4.320 -0.034 0.000 0.205 9 K C 1.726 178.256 176.600 -0.117 0.000 1.050 9 K CA 2.539 58.794 56.287 -0.052 0.000 0.938 9 K CB -0.109 32.360 32.500 -0.051 0.000 0.718 9 K HN -0.589 7.570 8.250 0.009 0.096 0.442 10 I N -1.416 119.023 120.570 -0.218 0.000 2.163 10 I HA -0.459 3.525 4.170 -0.311 0.000 0.243 10 I C 1.787 177.735 176.117 -0.281 0.000 1.085 10 I CA 3.103 64.176 61.300 -0.379 0.000 1.347 10 I CB 0.162 37.644 38.000 -0.863 0.000 1.044 10 I HN -0.756 7.227 8.210 -0.208 0.103 0.408 11 L N -2.736 118.379 121.223 -0.179 0.000 2.083 11 L HA -0.264 4.029 4.340 -0.078 0.000 0.209 11 L C 0.519 177.360 176.870 -0.048 0.000 1.083 11 L CA 2.421 57.225 54.840 -0.060 0.000 0.752 11 L CB 0.701 42.796 42.059 0.060 0.000 0.899 11 L HN -0.502 7.645 8.230 -0.138 0.000 0.433 12 S N 0.000 115.673 115.700 -0.045 0.000 2.498 12 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 12 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 12 S HN 0.000 8.199 8.310 -0.047 0.082 0.517