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 3hlv_1_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 0.000 176.642 176.600 0.070 0.000 0.988 688 K CA 0.000 56.320 56.287 0.055 0.000 0.838 688 K CB 0.000 32.558 32.500 0.097 0.000 1.064 689 I N 1.588 122.187 120.570 0.048 0.000 2.142 689 I HA -0.227 3.943 4.170 0.000 0.000 0.240 689 I C 2.077 178.228 176.117 0.056 0.000 1.078 689 I CA 1.226 62.551 61.300 0.042 0.000 1.343 689 I CB -0.319 37.696 38.000 0.026 0.000 1.046 689 I HN 0.591 nan 8.210 nan 0.000 0.405 690 L N -0.060 121.194 121.223 0.052 0.000 2.081 690 L HA -0.294 4.046 4.340 0.000 0.000 0.212 690 L C 2.602 179.510 176.870 0.063 0.000 1.080 690 L CA 1.982 56.846 54.840 0.040 0.000 0.754 690 L CB -0.708 41.362 42.059 0.019 0.000 0.893 690 L HN 0.354 nan 8.230 nan 0.000 0.433 691 H N -0.928 118.142 119.070 -0.000 0.000 2.321 691 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 691 H C 2.434 177.762 175.328 -0.000 0.000 1.087 691 H CA 1.887 57.935 56.048 -0.000 0.000 1.319 691 H CB 0.121 29.883 29.762 -0.000 0.000 1.379 691 H HN 0.250 nan 8.280 nan 0.000 0.501 692 R N 0.141 120.764 120.500 0.207 0.000 2.082 692 R HA -0.158 4.182 4.340 0.000 0.000 0.234 692 R C 2.536 178.882 176.300 0.078 0.000 1.136 692 R CA 1.684 57.849 56.100 0.109 0.000 0.935 692 R CB -0.522 29.810 30.300 0.053 0.000 0.842 692 R HN 0.358 nan 8.270 nan 0.000 0.430 693 L N 0.721 121.978 121.223 0.056 0.000 2.189 693 L HA -0.221 4.119 4.340 0.000 0.000 0.214 693 L C 2.359 179.243 176.870 0.023 0.000 1.097 693 L CA 0.702 55.561 54.840 0.032 0.000 0.764 693 L CB -0.354 41.718 42.059 0.023 0.000 0.900 693 L HN 0.245 nan 8.230 nan 0.000 0.436 694 L N -0.532 120.704 121.223 0.022 0.000 2.072 694 L HA -0.178 4.162 4.340 0.000 0.000 0.205 694 L C 2.439 179.317 176.870 0.012 0.000 1.079 694 L CA 1.629 56.468 54.840 -0.001 0.000 0.752 694 L CB -0.999 41.032 42.059 -0.048 0.000 0.906 694 L HN 0.305 nan 8.230 nan 0.000 0.436 695 Q N -0.378 119.447 119.800 0.041 0.000 2.378 695 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 695 Q C 0.763 176.782 176.000 0.031 0.000 0.954 695 Q CA 0.553 56.382 55.803 0.044 0.000 0.901 695 Q CB -0.011 28.774 28.738 0.078 0.000 0.981 695 Q HN 0.378 nan 8.270 nan 0.000 0.483 696 D N 0.000 120.417 120.400 0.028 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 54.012 54.000 0.020 0.000 0.868 696 D CB 0.000 40.812 40.800 0.020 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683