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 2auc_1_D DATA FIRST_RESID 804 DATA SEQUENCE LMRVQAHIRK RMV 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 804 L HA 0.000 nan 4.340 nan 0.000 0.249 804 L C 0.000 176.868 176.870 -0.004 0.000 1.165 804 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 804 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 805 M N -0.036 119.566 119.600 0.003 0.000 2.106 805 M HA -0.226 4.254 4.480 0.000 0.000 0.259 805 M C 2.197 178.516 176.300 0.032 0.000 1.068 805 M CA 2.415 57.724 55.300 0.016 0.000 1.100 805 M CB -0.105 32.504 32.600 0.015 0.000 1.351 805 M HN 0.351 nan 8.290 nan 0.000 0.404 806 R N -0.582 119.927 120.500 0.016 0.000 2.073 806 R HA -0.135 4.205 4.340 0.000 0.000 0.234 806 R C 1.847 178.147 176.300 0.000 0.000 1.134 806 R CA 1.934 58.047 56.100 0.022 0.000 0.952 806 R CB -0.407 29.855 30.300 -0.063 0.000 0.850 806 R HN 0.319 nan 8.270 nan 0.000 0.433 807 V N 1.299 121.180 119.914 -0.054 0.000 2.287 807 V HA -0.293 3.827 4.120 0.000 0.000 0.248 807 V C 2.342 178.457 176.094 0.035 0.000 1.053 807 V CA 2.022 64.295 62.300 -0.046 0.000 1.027 807 V CB -0.554 31.244 31.823 -0.041 0.000 0.646 807 V HN 0.461 nan 8.190 nan 0.000 0.447 808 Q N -0.308 119.515 119.800 0.038 0.000 2.084 808 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 808 Q C 2.385 178.426 176.000 0.069 0.000 0.978 808 Q CA 1.741 57.571 55.803 0.045 0.000 0.844 808 Q CB -0.413 28.343 28.738 0.029 0.000 0.898 808 Q HN 0.683 nan 8.270 nan 0.000 0.426 809 A N 0.389 123.270 122.820 0.101 0.000 1.969 809 A HA -0.180 4.140 4.320 0.000 0.000 0.218 809 A C 1.636 179.280 177.584 0.100 0.000 1.169 809 A CA 1.149 53.245 52.037 0.097 0.000 0.635 809 A CB -0.592 18.473 19.000 0.108 0.000 0.810 809 A HN 0.399 nan 8.150 nan 0.000 0.445 810 H N -0.881 118.189 119.070 -0.000 0.000 2.363 810 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 810 H C 2.062 177.390 175.328 -0.000 0.000 1.074 810 H CA 1.350 57.398 56.048 -0.000 0.000 1.354 810 H CB -0.013 29.749 29.762 -0.000 0.000 1.397 810 H HN 0.432 nan 8.280 nan 0.000 0.516 811 I N 0.843 121.489 120.570 0.127 0.000 2.163 811 I HA -0.285 3.885 4.170 0.000 0.000 0.243 811 I C 2.593 178.733 176.117 0.037 0.000 1.085 811 I CA 1.245 62.583 61.300 0.064 0.000 1.347 811 I CB -0.158 37.870 38.000 0.046 0.000 1.044 811 I HN 0.162 nan 8.210 nan 0.000 0.408 812 R N 0.376 120.895 120.500 0.032 0.000 2.115 812 R HA -0.162 4.178 4.340 0.000 0.000 0.230 812 R C 2.274 178.574 176.300 -0.001 0.000 1.111 812 R CA 0.947 57.055 56.100 0.013 0.000 0.976 812 R CB -0.227 30.080 30.300 0.012 0.000 0.870 812 R HN 0.291 nan 8.270 nan 0.000 0.445 813 K N 0.715 121.107 120.400 -0.013 0.000 2.283 813 K HA -0.097 4.223 4.320 0.000 0.000 0.202 813 K C 1.131 177.717 176.600 -0.023 0.000 1.048 813 K CA 0.901 57.165 56.287 -0.038 0.000 0.948 813 K CB 0.167 32.610 32.500 -0.096 0.000 0.742 813 K HN -0.115 nan 8.250 nan 0.000 0.458 814 R N 0.452 120.949 120.500 -0.005 0.000 2.404 814 R HA 0.096 4.436 4.340 0.000 0.000 0.236 814 R C -0.273 176.028 176.300 0.001 0.000 1.044 814 R CA 0.066 56.166 56.100 0.001 0.000 1.133 814 R CB -0.416 29.892 30.300 0.013 0.000 1.142 814 R HN 0.139 nan 8.270 nan 0.000 0.512 815 M N -1.782 117.817 119.600 -0.003 0.000 2.253 815 M HA -0.242 4.238 4.480 0.000 0.000 0.195 815 M C -0.597 175.704 176.300 0.002 0.000 0.512 815 M CA 1.359 56.658 55.300 -0.002 0.000 0.442 815 M CB -1.793 30.806 32.600 -0.003 0.000 1.189 815 M HN 0.114 nan 8.290 nan 0.000 0.923 816 V N 0.000 119.917 119.914 0.004 0.000 0.000 816 V HA 0.000 4.120 4.120 0.000 0.000 0.000 816 V CA 0.000 nan 62.300 nan 0.000 0.000 816 V CB 0.000 nan 31.823 nan 0.000 0.000 816 V HN 0.000 nan 8.190 nan 0.000 0.000