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 2qac_1_T DATA FIRST_RESID 804 DATA SEQUENCE LMRVQAHIRK RMVA 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 0.000 176.885 176.870 0.025 0.000 1.165 804 L CA 0.000 54.852 54.840 0.020 0.000 0.813 804 L CB 0.000 42.067 42.059 0.014 0.000 0.961 805 M N 0.045 119.658 119.600 0.021 0.000 2.202 805 M HA -0.134 4.349 4.480 0.006 0.000 0.262 805 M C 1.891 178.210 176.300 0.030 0.000 1.063 805 M CA 1.535 56.847 55.300 0.019 0.000 1.097 805 M CB -0.276 32.331 32.600 0.011 0.000 1.382 805 M HN 0.210 nan 8.290 nan 0.000 0.413 806 R N -0.097 120.433 120.500 0.051 0.000 2.081 806 R HA -0.049 4.295 4.340 0.006 0.000 0.235 806 R C 2.186 178.587 176.300 0.168 0.000 1.131 806 R CA 1.157 57.321 56.100 0.106 0.000 0.960 806 R CB -1.458 28.913 30.300 0.119 0.000 0.856 806 R HN 0.292 nan 8.270 nan 0.000 0.436 807 V N 1.739 121.716 119.914 0.105 0.000 2.295 807 V HA -0.275 3.849 4.120 0.006 0.000 0.246 807 V C 2.429 178.575 176.094 0.088 0.000 1.049 807 V CA 1.857 64.213 62.300 0.094 0.000 1.024 807 V CB -0.506 31.344 31.823 0.046 0.000 0.648 807 V HN 0.345 nan 8.190 nan 0.000 0.447 808 Q N -0.286 119.545 119.800 0.053 0.000 2.124 808 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 808 Q C 2.387 178.399 176.000 0.021 0.000 0.977 808 Q CA 1.771 57.593 55.803 0.032 0.000 0.850 808 Q CB -0.454 28.295 28.738 0.017 0.000 0.901 808 Q HN 0.684 nan 8.270 nan 0.000 0.429 809 A N 0.709 123.532 122.820 0.005 0.000 1.902 809 A HA -0.221 4.103 4.320 0.006 0.000 0.217 809 A C 1.749 179.266 177.584 -0.111 0.000 1.181 809 A CA 1.430 53.427 52.037 -0.068 0.000 0.623 809 A CB -0.684 18.246 19.000 -0.117 0.000 0.818 809 A HN 0.389 nan 8.150 nan 0.000 0.443 810 H N -0.642 118.428 119.070 -0.000 0.000 2.428 810 H HA 0.018 4.574 4.556 -0.000 0.000 0.296 810 H C 2.117 177.445 175.328 -0.000 0.000 1.062 810 H CA 1.496 57.544 56.048 -0.000 0.000 1.350 810 H CB -0.111 29.651 29.762 -0.000 0.000 1.403 810 H HN 0.484 nan 8.280 nan 0.000 0.533 811 I N 0.621 121.253 120.570 0.103 0.000 2.179 811 I HA -0.265 3.909 4.170 0.006 0.000 0.242 811 I C 2.648 178.783 176.117 0.029 0.000 1.088 811 I CA 1.117 62.451 61.300 0.056 0.000 1.357 811 I CB -0.184 37.840 38.000 0.040 0.000 1.051 811 I HN 0.124 nan 8.210 nan 0.000 0.409 812 R N 0.689 121.196 120.500 0.011 0.000 2.096 812 R HA -0.200 4.144 4.340 0.006 0.000 0.235 812 R C 2.341 178.637 176.300 -0.008 0.000 1.127 812 R CA 1.227 57.325 56.100 -0.003 0.000 0.968 812 R CB -0.342 29.949 30.300 -0.015 0.000 0.861 812 R HN 0.351 nan 8.270 nan 0.000 0.440 813 K N 0.833 121.223 120.400 -0.017 0.000 2.009 813 K HA -0.164 4.160 4.320 0.006 0.000 0.210 813 K C 2.035 178.643 176.600 0.013 0.000 1.049 813 K CA 1.249 57.528 56.287 -0.014 0.000 0.929 813 K CB 0.045 32.524 32.500 -0.034 0.000 0.714 813 K HN -0.008 nan 8.250 nan 0.000 0.440 814 R N 0.474 120.994 120.500 0.033 0.000 2.127 814 R HA -0.097 4.247 4.340 0.006 0.000 0.238 814 R C 2.272 178.583 176.300 0.018 0.000 1.134 814 R CA 1.461 57.580 56.100 0.032 0.000 0.975 814 R CB -0.596 29.727 30.300 0.039 0.000 0.865 814 R HN 0.435 nan 8.270 nan 0.000 0.447 815 M N -0.009 119.599 119.600 0.013 0.000 2.202 815 M HA -0.149 4.335 4.480 0.006 0.000 0.262 815 M C 2.161 178.464 176.300 0.005 0.000 1.063 815 M CA 1.366 56.671 55.300 0.008 0.000 1.097 815 M CB -0.182 32.421 32.600 0.005 0.000 1.382 815 M HN -0.111 nan 8.290 nan 0.000 0.413 816 V N -0.689 119.227 119.914 0.004 0.000 2.535 816 V HA 0.130 4.254 4.120 0.006 0.000 0.246 816 V C 0.880 176.976 176.094 0.004 0.000 1.045 816 V CA 1.100 63.401 62.300 0.002 0.000 1.058 816 V CB -0.367 31.455 31.823 -0.002 0.000 0.689 816 V HN 0.500 nan 8.190 nan 0.000 0.461 817 A N 0.000 122.824 122.820 0.007 0.000 2.254 817 A HA 0.000 4.323 4.320 0.006 0.000 0.244 817 A CA 0.000 52.042 52.037 0.009 0.000 0.836 817 A CB 0.000 19.004 19.000 0.007 0.000 0.831 817 A HN 0.000 nan 8.150 nan 0.000 0.486