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 2qr9_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.334 175.328 0.010 0.000 0.993 687 H CA 0.000 56.051 56.048 0.004 0.000 1.023 687 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 688 K N 0.678 120.981 120.400 -0.161 0.000 2.474 688 K HA 0.465 4.787 4.320 0.003 0.000 0.202 688 K C 1.789 178.375 176.600 -0.023 0.000 1.248 688 K CA 0.401 56.587 56.287 -0.168 0.000 0.946 688 K CB 0.812 33.121 32.500 -0.318 0.000 1.102 688 K HN 0.040 nan 8.250 nan 0.000 0.541 689 I N 0.941 121.505 120.570 -0.010 0.000 2.264 689 I HA -0.280 3.891 4.170 0.003 0.000 0.248 689 I C 1.935 178.074 176.117 0.037 0.000 1.111 689 I CA 0.914 62.222 61.300 0.014 0.000 1.382 689 I CB -0.117 37.890 38.000 0.012 0.000 1.060 689 I HN 0.130 nan 8.210 nan 0.000 0.418 690 L N 0.361 121.613 121.223 0.049 0.000 2.027 690 L HA -0.247 4.095 4.340 0.003 0.000 0.206 690 L C 2.549 179.459 176.870 0.065 0.000 1.074 690 L CA 1.998 56.868 54.840 0.050 0.000 0.745 690 L CB -0.872 41.218 42.059 0.052 0.000 0.898 690 L HN 0.211 nan 8.230 nan 0.000 0.433 691 H N -0.507 118.554 119.070 -0.014 0.000 2.321 691 H HA -0.238 4.319 4.556 0.001 0.000 0.295 691 H C 2.509 177.826 175.328 -0.018 0.000 1.102 691 H CA 2.428 58.466 56.048 -0.017 0.000 1.266 691 H CB 0.024 29.767 29.762 -0.032 0.000 1.363 691 H HN 0.246 nan 8.280 nan 0.000 0.492 692 R N -0.376 120.203 120.500 0.132 0.000 2.092 692 R HA -0.102 4.240 4.340 0.003 0.000 0.231 692 R C 1.747 178.057 176.300 0.017 0.000 1.119 692 R CA 1.170 57.311 56.100 0.069 0.000 0.970 692 R CB -0.021 30.308 30.300 0.049 0.000 0.864 692 R HN 0.278 nan 8.270 nan 0.000 0.440 693 L N 0.846 122.075 121.223 0.011 0.000 2.141 693 L HA -0.117 4.225 4.340 0.003 0.000 0.209 693 L C 2.200 179.057 176.870 -0.021 0.000 1.094 693 L CA 1.367 56.205 54.840 -0.003 0.000 0.763 693 L CB -0.805 41.255 42.059 0.002 0.000 0.908 693 L HN 0.238 nan 8.230 nan 0.000 0.437 694 L N -1.276 119.921 121.223 -0.042 0.000 2.109 694 L HA -0.192 4.150 4.340 0.003 0.000 0.207 694 L C 2.502 179.326 176.870 -0.077 0.000 1.086 694 L CA 0.926 55.725 54.840 -0.068 0.000 0.760 694 L CB -0.283 41.711 42.059 -0.108 0.000 0.910 694 L HN 0.361 nan 8.230 nan 0.000 0.437 695 Q N -0.848 118.901 119.800 -0.086 0.000 2.245 695 Q HA -0.035 4.307 4.340 0.003 0.000 0.201 695 Q C 0.129 176.110 176.000 -0.031 0.000 0.955 695 Q CA 0.491 56.256 55.803 -0.063 0.000 0.870 695 Q CB 0.232 28.939 28.738 -0.053 0.000 0.945 695 Q HN 0.451 nan 8.270 nan 0.000 0.461 696 D N 0.000 120.386 120.400 -0.023 0.000 6.856 696 D HA 0.000 4.642 4.640 0.003 0.000 0.175 696 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 696 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683