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 3e00_1_E DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQDS 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.717 176.600 0.194 0.000 0.988 688 K CA 0.000 56.489 56.287 0.337 0.000 0.838 688 K CB 0.000 32.561 32.500 0.102 0.000 1.064 689 I N -0.938 119.719 120.570 0.145 0.000 4.670 689 I HA 0.241 4.422 4.170 0.019 0.000 0.339 689 I C 0.007 176.163 176.117 0.065 0.000 1.310 689 I CA -0.017 61.332 61.300 0.082 0.000 1.288 689 I CB 0.543 38.570 38.000 0.046 0.000 1.427 689 I HN 0.254 nan 8.210 nan 0.000 0.494 690 L N 0.217 121.475 121.223 0.057 0.000 2.249 690 L HA 0.037 4.389 4.340 0.019 0.000 0.207 690 L C 2.107 178.971 176.870 -0.010 0.000 1.090 690 L CA 0.796 55.630 54.840 -0.010 0.000 0.802 690 L CB -0.471 41.544 42.059 -0.073 0.000 0.947 690 L HN 0.266 nan 8.230 nan 0.000 0.453 691 H N -0.752 118.318 119.070 -0.000 0.000 2.390 691 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 691 H C 2.218 177.546 175.328 -0.000 0.000 1.106 691 H CA 1.639 57.687 56.048 -0.000 0.000 1.297 691 H CB -0.007 29.755 29.762 -0.000 0.000 1.375 691 H HN 0.077 nan 8.280 nan 0.000 0.509 692 R N 0.882 121.460 120.500 0.129 0.000 2.109 692 R HA -0.128 4.223 4.340 0.019 0.000 0.227 692 R C 1.957 178.281 176.300 0.041 0.000 1.132 692 R CA 1.531 57.672 56.100 0.068 0.000 0.907 692 R CB -0.943 29.387 30.300 0.050 0.000 0.825 692 R HN 0.222 nan 8.270 nan 0.000 0.432 693 L N 0.646 121.885 121.223 0.026 0.000 2.129 693 L HA -0.161 4.190 4.340 0.019 0.000 0.212 693 L C 2.338 179.212 176.870 0.007 0.000 1.087 693 L CA 1.412 56.259 54.840 0.012 0.000 0.757 693 L CB -0.605 41.456 42.059 0.004 0.000 0.896 693 L HN 0.233 nan 8.230 nan 0.000 0.434 694 L N -1.222 120.003 121.223 0.004 0.000 2.156 694 L HA -0.127 4.224 4.340 0.019 0.000 0.208 694 L C 1.415 178.292 176.870 0.012 0.000 1.095 694 L CA 0.834 55.672 54.840 -0.003 0.000 0.770 694 L CB -0.285 41.759 42.059 -0.025 0.000 0.914 694 L HN 0.352 nan 8.230 nan 0.000 0.439 695 Q N 0.459 120.276 119.800 0.028 0.000 2.579 695 Q HA 0.134 4.485 4.340 0.019 0.000 0.344 695 Q C -1.033 174.980 176.000 0.022 0.000 0.997 695 Q CA 0.020 55.842 55.803 0.030 0.000 0.991 695 Q CB 0.367 29.133 28.738 0.047 0.000 1.279 695 Q HN 0.227 nan 8.270 nan 0.000 0.420 696 D N 0.193 120.602 120.400 0.015 0.000 2.470 696 D HA 0.039 4.690 4.640 0.019 0.000 0.233 696 D C -0.456 175.849 176.300 0.008 0.000 1.372 696 D CA -0.063 53.944 54.000 0.012 0.000 0.994 696 D CB 1.712 42.520 40.800 0.012 0.000 1.377 696 D HN 0.071 nan 8.370 nan 0.000 0.586 697 S N 0.000 115.704 115.700 0.007 0.000 2.498 697 S HA 0.000 4.481 4.470 0.019 0.000 0.327 697 S CA 0.000 58.203 58.200 0.005 0.000 1.107 697 S CB 0.000 63.203 63.200 0.004 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517