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 2hc4_1_B DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ 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 686 R HA 0.000 nan 4.340 nan 0.000 0.208 686 R C 0.000 176.320 176.300 0.034 0.000 0.893 686 R CA 0.000 56.024 56.100 -0.126 0.000 0.921 686 R CB 0.000 nan 30.300 nan 0.000 0.687 687 H N 1.023 120.144 119.070 0.085 0.000 2.826 687 H HA -0.148 4.408 4.556 0.000 0.000 0.306 687 H C 0.887 176.300 175.328 0.142 0.000 1.235 687 H CA 1.003 57.100 56.048 0.081 0.000 1.150 687 H CB -1.915 27.868 29.762 0.034 0.000 1.409 687 H HN 0.763 nan 8.280 nan 0.000 0.420 688 K N 0.191 120.710 120.400 0.198 0.000 2.044 688 K HA -0.139 4.181 4.320 0.000 0.000 0.210 688 K C 2.225 178.910 176.600 0.142 0.000 1.049 688 K CA 1.968 58.343 56.287 0.148 0.000 0.927 688 K CB 0.056 32.601 32.500 0.075 0.000 0.713 688 K HN 0.344 nan 8.250 nan 0.000 0.443 689 I N 1.075 121.710 120.570 0.110 0.000 2.202 689 I HA -0.259 3.911 4.170 0.000 0.000 0.242 689 I C 2.375 178.530 176.117 0.063 0.000 1.091 689 I CA 1.077 62.421 61.300 0.074 0.000 1.368 689 I CB -0.339 37.692 38.000 0.051 0.000 1.058 689 I HN 0.099 nan 8.210 nan 0.000 0.410 690 L N -0.039 121.210 121.223 0.044 0.000 2.042 690 L HA -0.282 4.058 4.340 0.000 0.000 0.210 690 L C 2.650 179.507 176.870 -0.022 0.000 1.076 690 L CA 1.700 56.521 54.840 -0.032 0.000 0.749 690 L CB -0.807 41.168 42.059 -0.140 0.000 0.893 690 L HN 0.313 nan 8.230 nan 0.000 0.432 691 H N -1.101 117.985 119.070 0.027 0.000 2.290 691 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 691 H C 2.521 177.858 175.328 0.015 0.000 1.087 691 H CA 1.507 57.570 56.048 0.025 0.000 1.291 691 H CB 0.119 29.906 29.762 0.042 0.000 1.369 691 H HN 0.034 nan 8.280 nan 0.000 0.492 692 R N 0.796 121.393 120.500 0.162 0.000 2.091 692 R HA -0.123 4.217 4.340 0.000 0.000 0.238 692 R C 2.271 178.603 176.300 0.055 0.000 1.136 692 R CA 1.259 57.412 56.100 0.088 0.000 0.959 692 R CB -0.589 29.749 30.300 0.064 0.000 0.856 692 R HN 0.375 nan 8.270 nan 0.000 0.437 693 L N 0.436 121.683 121.223 0.040 0.000 2.141 693 L HA -0.126 4.214 4.340 0.000 0.000 0.209 693 L C 2.154 179.030 176.870 0.010 0.000 1.094 693 L CA 0.787 55.637 54.840 0.018 0.000 0.763 693 L CB -0.282 41.781 42.059 0.005 0.000 0.908 693 L HN 0.158 nan 8.230 nan 0.000 0.437 694 L N 0.188 121.416 121.223 0.008 0.000 2.675 694 L HA -0.007 4.333 4.340 0.000 0.000 0.238 694 L C 1.150 178.032 176.870 0.021 0.000 1.155 694 L CA 0.298 55.138 54.840 -0.001 0.000 0.881 694 L CB -1.228 40.816 42.059 -0.026 0.000 1.008 694 L HN 0.524 nan 8.230 nan 0.000 0.443 695 Q N 0.000 119.819 119.800 0.031 0.000 2.315 695 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 695 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 695 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481