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 1ydp_1_P DATA FIRST_RESID 1 DATA SEQUENCE RIIPRHLQL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 2 I N 3.703 124.277 120.570 0.008 0.000 2.638 2 I HA 0.236 4.406 4.170 0.000 0.000 0.286 2 I C 0.831 176.953 176.117 0.008 0.000 1.088 2 I CA -0.404 60.903 61.300 0.011 0.000 1.397 2 I CB 0.677 38.689 38.000 0.020 0.000 1.414 2 I HN 0.672 nan 8.210 nan 0.000 0.566 3 I N 8.562 129.134 120.570 0.002 0.000 2.752 3 I HA 0.057 4.227 4.170 0.000 0.000 0.287 3 I C -1.454 174.668 176.117 0.009 0.000 1.188 3 I CA -1.125 60.174 61.300 -0.002 0.000 1.427 3 I CB 1.003 38.992 38.000 -0.019 0.000 1.365 3 I HN 0.601 nan 8.210 nan 0.000 0.585 4 P HA -0.121 nan 4.420 nan 0.000 0.215 4 P C -0.584 176.733 177.300 0.028 0.000 1.157 4 P CA 1.621 64.730 63.100 0.016 0.000 0.874 4 P CB 0.184 31.890 31.700 0.010 0.000 0.790 5 R N -2.578 117.938 120.500 0.026 0.000 2.854 5 R HA 0.518 4.858 4.340 0.000 0.000 0.271 5 R C -0.397 175.937 176.300 0.057 0.000 0.996 5 R CA -0.752 55.376 56.100 0.047 0.000 0.961 5 R CB 0.955 31.275 30.300 0.034 0.000 1.182 5 R HN 0.060 nan 8.270 nan 0.000 0.479 6 H N 0.210 119.280 119.070 -0.000 0.000 2.488 6 H HA 0.387 4.943 4.556 -0.000 0.000 0.347 6 H C -0.398 174.930 175.328 -0.000 0.000 1.174 6 H CA -0.371 55.677 56.048 -0.000 0.000 1.307 6 H CB 0.884 30.646 29.762 -0.000 0.000 1.517 6 H HN 0.247 nan 8.280 nan 0.000 0.554 7 L N 2.576 123.779 121.223 -0.033 0.000 2.417 7 L HA 0.181 4.521 4.340 0.000 0.000 0.268 7 L C 0.027 176.954 176.870 0.096 0.000 1.158 7 L CA -0.159 54.691 54.840 0.018 0.000 0.819 7 L CB 0.820 42.859 42.059 -0.033 0.000 1.112 7 L HN 0.569 nan 8.230 nan 0.000 0.458 8 Q N 2.973 122.807 119.800 0.057 0.000 2.360 8 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 8 Q C -0.637 175.386 176.000 0.038 0.000 0.975 8 Q CA -0.293 55.541 55.803 0.052 0.000 0.912 8 Q CB 1.462 30.220 28.738 0.034 0.000 1.212 8 Q HN 0.463 nan 8.270 nan 0.000 0.452 9 L N 0.000 121.249 121.223 0.044 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.858 54.840 0.031 0.000 0.813 9 L CB 0.000 42.081 42.059 0.037 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502