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 2qxm_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 0.000 175.338 175.328 0.016 0.000 0.993 687 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 687 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 688 K N 1.435 121.795 120.400 -0.066 0.000 2.399 688 K HA 0.415 4.737 4.320 0.004 0.000 0.196 688 K C 1.588 178.183 176.600 -0.010 0.000 1.117 688 K CA 0.579 56.737 56.287 -0.216 0.000 0.965 688 K CB 0.397 32.679 32.500 -0.363 0.000 0.983 688 K HN 0.281 nan 8.250 nan 0.000 0.531 689 I N 0.983 121.564 120.570 0.018 0.000 2.163 689 I HA -0.277 3.895 4.170 0.004 0.000 0.243 689 I C 1.939 178.071 176.117 0.025 0.000 1.085 689 I CA 0.956 62.270 61.300 0.024 0.000 1.347 689 I CB -0.246 37.769 38.000 0.025 0.000 1.044 689 I HN 0.179 nan 8.210 nan 0.000 0.408 690 L N 0.549 121.793 121.223 0.036 0.000 2.083 690 L HA -0.257 4.086 4.340 0.004 0.000 0.209 690 L C 2.554 179.447 176.870 0.038 0.000 1.083 690 L CA 2.012 56.871 54.840 0.032 0.000 0.752 690 L CB -0.939 41.144 42.059 0.040 0.000 0.899 690 L HN 0.277 nan 8.230 nan 0.000 0.433 691 H N -0.005 119.036 119.070 -0.047 0.000 2.319 691 H HA -0.213 4.344 4.556 0.002 0.000 0.299 691 H C 2.465 177.766 175.328 -0.045 0.000 1.092 691 H CA 2.385 58.399 56.048 -0.056 0.000 1.302 691 H CB -0.119 29.582 29.762 -0.101 0.000 1.373 691 H HN 0.361 nan 8.280 nan 0.000 0.497 692 R N -0.221 120.221 120.500 -0.096 0.000 2.148 692 R HA -0.068 4.275 4.340 0.004 0.000 0.223 692 R C 1.448 177.686 176.300 -0.103 0.000 1.088 692 R CA 1.110 57.131 56.100 -0.132 0.000 0.985 692 R CB -0.075 30.205 30.300 -0.034 0.000 0.880 692 R HN 0.322 nan 8.270 nan 0.000 0.451 693 L N 0.863 122.047 121.223 -0.065 0.000 2.156 693 L HA -0.025 4.317 4.340 0.004 0.000 0.208 693 L C 2.031 178.864 176.870 -0.062 0.000 1.095 693 L CA 1.258 56.069 54.840 -0.049 0.000 0.770 693 L CB -0.290 41.755 42.059 -0.025 0.000 0.914 693 L HN 0.201 nan 8.230 nan 0.000 0.439 694 L N -1.517 119.655 121.223 -0.084 0.000 2.552 694 L HA -0.083 4.259 4.340 0.004 0.000 0.227 694 L C 2.062 178.870 176.870 -0.103 0.000 1.146 694 L CA 0.470 55.263 54.840 -0.080 0.000 0.858 694 L CB -0.176 41.842 42.059 -0.068 0.000 0.969 694 L HN 0.377 nan 8.230 nan 0.000 0.451 695 Q N -1.189 118.529 119.800 -0.137 0.000 2.396 695 Q HA 0.041 4.383 4.340 0.004 0.000 0.220 695 Q C -0.028 175.925 176.000 -0.079 0.000 0.900 695 Q CA -0.194 55.535 55.803 -0.123 0.000 0.925 695 Q CB 0.700 29.333 28.738 -0.176 0.000 1.065 695 Q HN 0.302 nan 8.270 nan 0.000 0.535 696 D N 1.474 121.832 120.400 -0.070 0.000 2.488 696 D HA 0.044 4.686 4.640 0.004 0.000 0.238 696 D C -0.346 175.932 176.300 -0.036 0.000 1.138 696 D CA 0.641 54.613 54.000 -0.046 0.000 0.873 696 D CB 0.961 41.738 40.800 -0.039 0.000 1.183 696 D HN 0.037 nan 8.370 nan 0.000 0.458 697 S N 0.000 115.683 115.700 -0.028 0.000 0.000 697 S HA 0.000 4.472 4.470 0.004 0.000 0.000 697 S CA 0.000 58.186 58.200 -0.023 0.000 0.000 697 S CB 0.000 63.186 63.200 -0.023 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000