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 1jy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTTTRYVEVX GKKILQTTTT 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 4.342 4.350 -0.014 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 T N 1.212 115.756 114.554 -0.017 0.000 3.676 2 T HA 0.082 4.421 4.350 -0.018 0.000 0.305 2 T C -0.705 173.981 174.700 -0.023 0.000 0.871 2 T CA 0.701 62.791 62.100 -0.017 0.000 1.057 2 T CB 0.119 68.980 68.868 -0.012 0.000 1.136 2 T HN -0.169 8.059 8.240 -0.020 0.000 0.560 3 T N 0.168 114.708 114.554 -0.023 0.000 2.865 3 T HA 0.109 4.443 4.350 -0.027 0.000 0.302 3 T C -0.203 174.469 174.700 -0.046 0.000 1.078 3 T CA -0.831 61.252 62.100 -0.027 0.000 0.942 3 T CB 0.441 69.299 68.868 -0.017 0.000 1.387 3 T HN -0.497 7.732 8.240 -0.018 0.000 0.557 4 T N 4.643 119.164 114.554 -0.054 0.000 2.738 4 T HA 0.119 4.585 4.350 -0.124 -0.191 0.294 4 T C -0.160 174.478 174.700 -0.104 0.000 0.914 4 T CA 0.704 62.745 62.100 -0.099 0.000 1.052 4 T CB -0.132 68.682 68.868 -0.091 0.000 0.897 4 T HN 0.002 8.219 8.240 -0.039 0.000 0.522 5 R N 5.941 126.357 120.500 -0.140 0.000 2.939 5 R HA 0.355 4.685 4.340 -0.018 0.000 0.254 5 R C -2.220 173.964 176.300 -0.194 0.000 1.123 5 R CA -1.614 54.435 56.100 -0.085 0.000 1.020 5 R CB 2.123 32.409 30.300 -0.024 0.000 1.206 5 R HN -0.014 8.163 8.270 -0.156 0.000 0.491 6 Y N -0.969 119.331 120.300 -0.000 0.000 2.594 6 Y HA 0.604 5.403 4.550 -0.000 -0.249 0.338 6 Y C -0.648 175.252 175.900 -0.000 0.000 1.019 6 Y CA -0.803 57.297 58.100 -0.000 0.000 1.306 6 Y CB 0.709 39.169 38.460 -0.000 0.000 1.094 6 Y HN 0.190 8.568 8.280 0.165 0.000 0.534 7 V N 3.925 123.912 119.914 0.123 0.000 2.881 7 V HA 0.088 4.252 4.120 0.075 0.000 0.303 7 V C -0.909 175.238 176.094 0.089 0.000 1.070 7 V CA -2.582 59.767 62.300 0.081 0.000 1.074 7 V CB 2.575 34.421 31.823 0.039 0.000 1.012 7 V HN -0.158 8.070 8.190 0.064 0.000 0.482 8 E N 5.693 125.929 120.200 0.059 0.000 2.180 8 E HA -0.118 4.404 4.350 0.055 -0.139 0.283 8 E C -1.943 174.679 176.600 0.037 0.000 1.061 8 E CA -0.446 55.981 56.400 0.046 0.000 0.861 8 E CB -0.033 29.684 29.700 0.029 0.000 1.056 8 E HN 0.092 8.480 8.360 0.047 0.000 0.407 12 K N -0.742 119.666 120.400 0.012 0.000 2.877 12 K HA 0.280 4.599 4.320 -0.001 0.000 0.284 12 K C -1.519 175.092 176.600 0.019 0.000 2.569 12 K CA 0.186 56.478 56.287 0.008 0.000 1.382 12 K CB 2.732 35.236 32.500 0.008 0.000 2.864 12 K HN 0.451 8.599 8.250 0.019 0.113 0.376 13 K N -3.354 117.072 120.400 0.043 0.000 3.238 13 K HA 0.552 5.182 4.320 0.091 -0.255 0.324 13 K C -1.910 174.777 176.600 0.146 0.000 1.064 13 K CA -0.338 56.007 56.287 0.096 0.000 0.782 13 K CB 2.246 34.791 32.500 0.074 0.000 1.465 13 K HN -0.301 7.975 8.250 0.044 0.000 0.412 14 I N -2.316 118.406 120.570 0.255 0.000 2.721 14 I HA 0.058 4.363 4.170 0.224 0.000 0.292 14 I C -2.719 173.437 176.117 0.065 0.000 1.674 14 I CA -0.003 61.409 61.300 0.186 0.000 0.993 14 I CB 4.167 42.214 38.000 0.077 0.000 1.448 14 I HN 0.023 8.447 8.210 0.357 0.000 0.500 15 L N 5.693 126.839 121.223 -0.129 0.000 2.357 15 L HA 0.796 4.883 4.340 -0.785 -0.218 0.273 15 L C -1.146 175.591 176.870 -0.222 0.000 1.080 15 L CA -0.873 53.686 54.840 -0.468 0.000 0.803 15 L CB 1.332 43.061 42.059 -0.551 0.000 1.174 15 L HN 0.142 8.365 8.230 -0.012 0.000 0.443 16 Q N 3.353 123.019 119.800 -0.224 0.000 2.433 16 Q HA 0.356 4.639 4.340 -0.096 0.000 0.279 16 Q C -1.621 174.312 176.000 -0.111 0.000 1.105 16 Q CA -0.600 55.129 55.803 -0.123 0.000 0.815 16 Q CB 4.191 32.877 28.738 -0.085 0.000 1.403 16 Q HN 0.304 8.394 8.270 -0.300 0.000 0.435 17 T N 0.494 115.004 114.554 -0.073 0.000 3.948 17 T HA 0.228 4.541 4.350 -0.061 0.000 0.303 17 T C -1.228 173.449 174.700 -0.039 0.000 0.942 17 T CA -0.279 61.786 62.100 -0.058 0.000 1.028 17 T CB 0.088 68.921 68.868 -0.058 0.000 1.154 17 T HN 0.415 8.619 8.240 -0.059 0.000 0.471 18 T N 4.591 119.124 114.554 -0.036 0.000 2.918 18 T HA 0.295 4.631 4.350 -0.023 0.000 0.283 18 T C -0.830 173.856 174.700 -0.022 0.000 1.001 18 T CA -0.190 61.895 62.100 -0.025 0.000 1.041 18 T CB 1.144 69.999 68.868 -0.022 0.000 1.028 18 T HN -0.410 7.806 8.240 -0.041 0.000 0.511 19 T N -1.152 113.392 114.554 -0.017 0.000 2.841 19 T HA 0.365 4.706 4.350 -0.014 0.000 0.296 19 T C -1.178 173.516 174.700 -0.011 0.000 1.166 19 T CA -1.798 60.294 62.100 -0.014 0.000 1.007 19 T CB 1.797 70.657 68.868 -0.014 0.000 1.253 19 T HN 0.071 8.301 8.240 -0.015 0.000 0.511 20 T N 0.000 114.549 114.554 -0.009 0.000 0.000 20 T HA 0.000 4.346 4.350 -0.007 0.000 0.000 20 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 20 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 20 T HN 0.000 8.235 8.240 -0.009 0.000 0.000