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 1x7e_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD S 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 0.000 175.418 175.328 0.150 0.000 0.993 687 H CA 0.000 56.102 56.048 0.091 0.000 1.023 687 H CB 0.000 29.831 29.762 0.115 0.000 1.292 688 K N 1.204 121.694 120.400 0.150 0.000 2.097 688 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 688 K C 1.837 178.489 176.600 0.087 0.000 1.050 688 K CA 0.827 57.165 56.287 0.084 0.000 0.938 688 K CB -0.155 32.367 32.500 0.036 0.000 0.718 688 K HN 0.432 nan 8.250 nan 0.000 0.442 689 I N 0.970 121.589 120.570 0.081 0.000 2.118 689 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 689 I C 2.309 178.456 176.117 0.049 0.000 1.070 689 I CA 0.989 62.324 61.300 0.058 0.000 1.327 689 I CB -0.317 37.714 38.000 0.053 0.000 1.034 689 I HN 0.044 nan 8.210 nan 0.000 0.405 690 L N 0.086 121.343 121.223 0.057 0.000 2.083 690 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 690 L C 2.566 179.396 176.870 -0.067 0.000 1.083 690 L CA 1.987 56.830 54.840 0.004 0.000 0.752 690 L CB -0.998 41.082 42.059 0.036 0.000 0.899 690 L HN 0.254 nan 8.230 nan 0.000 0.433 691 H N -0.269 118.750 119.070 -0.085 0.000 2.293 691 H HA -0.141 4.415 4.556 0.000 0.000 0.300 691 H C 2.419 177.711 175.328 -0.060 0.000 1.082 691 H CA 1.943 57.922 56.048 -0.114 0.000 1.308 691 H CB 0.031 29.684 29.762 -0.182 0.000 1.375 691 H HN 0.327 nan 8.280 nan 0.000 0.495 692 R N 0.404 120.959 120.500 0.092 0.000 2.094 692 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 692 R C 2.286 178.602 176.300 0.027 0.000 1.137 692 R CA 1.466 57.594 56.100 0.046 0.000 0.943 692 R CB -0.249 30.070 30.300 0.031 0.000 0.850 692 R HN 0.087 nan 8.270 nan 0.000 0.433 693 L N 0.935 122.169 121.223 0.018 0.000 2.127 693 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 693 L C 2.188 179.058 176.870 0.001 0.000 1.089 693 L CA 1.427 56.272 54.840 0.007 0.000 0.757 693 L CB -0.461 41.600 42.059 0.004 0.000 0.899 693 L HN 0.286 nan 8.230 nan 0.000 0.434 694 L N -1.563 119.656 121.223 -0.007 0.000 2.478 694 L HA -0.138 4.202 4.340 -0.000 0.000 0.223 694 L C 2.138 179.010 176.870 0.003 0.000 1.140 694 L CA 0.657 55.489 54.840 -0.013 0.000 0.842 694 L CB -0.125 41.909 42.059 -0.043 0.000 0.953 694 L HN 0.404 nan 8.230 nan 0.000 0.452 695 Q N -1.175 118.633 119.800 0.014 0.000 2.378 695 Q HA 0.027 4.366 4.340 -0.000 0.000 0.216 695 Q C 0.089 176.094 176.000 0.009 0.000 0.892 695 Q CA -0.275 55.537 55.803 0.015 0.000 0.931 695 Q CB 0.554 29.307 28.738 0.024 0.000 1.086 695 Q HN 0.369 nan 8.270 nan 0.000 0.528 696 D N 0.887 121.292 120.400 0.008 0.000 2.300 696 D HA -0.030 4.610 4.640 -0.000 0.000 0.235 696 D C 0.154 176.457 176.300 0.004 0.000 1.338 696 D CA 0.429 54.432 54.000 0.005 0.000 0.903 696 D CB 0.452 41.255 40.800 0.005 0.000 1.180 696 D HN -0.069 nan 8.370 nan 0.000 0.485 697 S N 0.000 115.702 115.700 0.003 0.000 0.000 697 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 697 S CA 0.000 58.201 58.200 0.002 0.000 0.000 697 S CB 0.000 63.201 63.200 0.002 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000