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 1k7l_1_B DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEG 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.776 176.600 0.294 0.000 1.382 685 E CA 0.000 56.555 56.400 0.259 0.000 0.976 685 E CB 0.000 29.814 29.700 0.191 0.000 0.812 686 R N 0.125 120.796 120.500 0.286 0.000 1.254 686 R HA -0.259 4.082 4.340 0.001 0.000 0.021 686 R C -0.408 176.106 176.300 0.356 0.000 0.960 686 R CA 3.147 59.383 56.100 0.227 0.000 1.975 686 R CB -2.240 28.126 30.300 0.109 0.000 0.151 686 R HN 0.851 nan 8.270 nan 0.000 0.730 687 H N -1.943 117.159 119.070 0.054 0.000 2.862 687 H HA -0.139 4.417 4.556 0.000 0.000 0.290 687 H C 1.082 176.480 175.328 0.116 0.000 1.211 687 H CA 2.255 58.328 56.048 0.043 0.000 1.140 687 H CB -1.941 27.805 29.762 -0.026 0.000 1.341 687 H HN 0.732 nan 8.280 nan 0.000 0.392 688 K N 0.648 121.163 120.400 0.191 0.000 2.286 688 K HA -0.055 4.266 4.320 0.001 0.000 0.203 688 K C 1.983 178.669 176.600 0.142 0.000 1.045 688 K CA 1.908 58.297 56.287 0.170 0.000 0.935 688 K CB -0.348 32.202 32.500 0.083 0.000 0.737 688 K HN 0.632 nan 8.250 nan 0.000 0.460 689 I N -0.616 120.010 120.570 0.094 0.000 2.494 689 I HA -0.032 4.139 4.170 0.001 0.000 0.250 689 I C 2.417 178.577 176.117 0.072 0.000 1.112 689 I CA 0.439 61.778 61.300 0.064 0.000 1.438 689 I CB -0.037 37.977 38.000 0.023 0.000 1.111 689 I HN 0.146 nan 8.210 nan 0.000 0.431 690 L N 0.378 121.640 121.223 0.066 0.000 2.127 690 L HA -0.251 4.089 4.340 0.001 0.000 0.211 690 L C 2.739 179.621 176.870 0.019 0.000 1.089 690 L CA 1.198 56.058 54.840 0.033 0.000 0.757 690 L CB -0.657 41.427 42.059 0.041 0.000 0.899 690 L HN 0.373 nan 8.230 nan 0.000 0.434 691 H N -0.529 118.572 119.070 0.053 0.000 2.276 691 H HA -0.143 4.413 4.556 0.001 0.000 0.301 691 H C 2.279 177.621 175.328 0.023 0.000 1.073 691 H CA 1.413 57.481 56.048 0.033 0.000 1.311 691 H CB -0.086 29.696 29.762 0.033 0.000 1.379 691 H HN 0.195 nan 8.280 nan 0.000 0.494 692 R N 0.773 121.375 120.500 0.170 0.000 2.185 692 R HA -0.126 4.215 4.340 0.001 0.000 0.247 692 R C 1.972 178.309 176.300 0.061 0.000 1.159 692 R CA 0.916 57.069 56.100 0.089 0.000 0.988 692 R CB -0.143 30.196 30.300 0.065 0.000 0.871 692 R HN 0.258 nan 8.270 nan 0.000 0.458 693 L N -0.116 121.141 121.223 0.057 0.000 2.529 693 L HA 0.035 4.376 4.340 0.001 0.000 0.223 693 L C 1.752 178.640 176.870 0.029 0.000 1.113 693 L CA 0.059 54.919 54.840 0.034 0.000 0.861 693 L CB 0.194 42.268 42.059 0.025 0.000 1.012 693 L HN 0.179 nan 8.230 nan 0.000 0.461 694 L N -1.223 120.023 121.223 0.038 0.000 2.416 694 L HA -0.023 4.318 4.340 0.001 0.000 0.216 694 L C 2.450 179.340 176.870 0.035 0.000 1.098 694 L CA 0.056 54.914 54.840 0.029 0.000 0.840 694 L CB -0.189 41.883 42.059 0.022 0.000 0.981 694 L HN 0.248 nan 8.230 nan 0.000 0.462 695 Q N 1.352 121.180 119.800 0.046 0.000 1.967 695 Q HA -0.248 4.093 4.340 0.001 0.000 0.210 695 Q C 1.422 177.437 176.000 0.025 0.000 1.005 695 Q CA 2.439 58.265 55.803 0.038 0.000 0.862 695 Q CB -0.115 28.645 28.738 0.036 0.000 0.939 695 Q HN 0.664 nan 8.270 nan 0.000 0.417 696 E N -3.087 117.126 120.200 0.021 0.000 2.370 696 E HA 0.365 4.716 4.350 0.001 0.000 0.195 696 E C 0.403 177.012 176.600 0.014 0.000 1.001 696 E CA 0.560 56.969 56.400 0.015 0.000 1.531 696 E CB 0.294 30.002 29.700 0.013 0.000 2.982 696 E HN 0.322 nan 8.360 nan 0.000 1.057 697 G N 0.000 108.810 108.800 0.016 0.000 0.000 697 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 697 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 697 G CA 0.000 45.108 45.100 0.014 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000