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 2v2f_1_A DATA FIRST_RESID 52 DATA SEQUENCE SSKIYDNKNQ LIADLG 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.607 174.600 0.011 0.000 1.055 52 S CA 0.000 58.203 58.200 0.005 0.000 1.107 52 S CB 0.000 63.203 63.200 0.006 0.000 0.593 53 S N 4.521 120.224 115.700 0.005 0.000 2.594 53 S HA 0.432 4.905 4.470 0.006 0.000 0.322 53 S C -0.687 173.911 174.600 -0.004 0.000 1.085 53 S CA -0.828 57.380 58.200 0.014 0.000 1.116 53 S CB 1.021 64.229 63.200 0.013 0.000 0.979 53 S HN 0.638 nan 8.310 nan 0.000 0.465 54 K N 2.897 123.304 120.400 0.012 0.000 2.234 54 K HA 0.442 4.765 4.320 0.006 0.000 0.282 54 K C -0.535 176.001 176.600 -0.106 0.000 1.039 54 K CA -0.543 55.689 56.287 -0.091 0.000 0.928 54 K CB 0.720 33.174 32.500 -0.077 0.000 1.039 54 K HN 0.383 nan 8.250 nan 0.000 0.470 55 I N 3.631 124.047 120.570 -0.256 0.000 2.412 55 I HA 0.304 4.478 4.170 0.006 0.000 0.296 55 I C -0.476 175.441 176.117 -0.334 0.000 0.987 55 I CA -0.856 60.361 61.300 -0.138 0.000 1.180 55 I CB 0.635 38.594 38.000 -0.069 0.000 1.340 55 I HN 0.490 nan 8.210 nan 0.000 0.455 56 Y N 2.842 123.142 120.300 -0.000 0.000 2.524 56 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 56 Y C 0.461 176.361 175.900 -0.000 0.000 1.012 56 Y CA -1.222 56.878 58.100 -0.000 0.000 1.068 56 Y CB 1.013 39.473 38.460 -0.000 0.000 1.249 56 Y HN 0.596 nan 8.280 nan 0.000 0.468 57 D N -0.323 120.162 120.400 0.141 0.000 2.376 57 D HA -0.028 4.616 4.640 0.006 0.000 0.268 57 D C 0.799 177.147 176.300 0.080 0.000 1.252 57 D CA -0.300 53.749 54.000 0.081 0.000 1.041 57 D CB 0.207 41.036 40.800 0.049 0.000 1.109 57 D HN 0.539 nan 8.370 nan 0.000 0.552 58 N N -0.781 117.949 118.700 0.049 0.000 2.521 58 N HA -0.137 4.606 4.740 0.006 0.000 0.188 58 N C 0.347 175.876 175.510 0.031 0.000 1.146 58 N CA 0.577 53.649 53.050 0.036 0.000 0.893 58 N CB -0.144 38.357 38.487 0.024 0.000 0.975 58 N HN 0.389 nan 8.380 nan 0.000 0.451 59 K N 0.015 120.439 120.400 0.040 0.000 2.414 59 K HA 0.159 4.483 4.320 0.006 0.000 0.204 59 K C -0.304 176.321 176.600 0.042 0.000 1.026 59 K CA -0.333 55.974 56.287 0.033 0.000 1.108 59 K CB 0.199 32.717 32.500 0.030 0.000 0.855 59 K HN -0.010 nan 8.250 nan 0.000 0.517 60 N N 1.738 120.474 118.700 0.061 0.000 2.782 60 N HA -0.143 4.600 4.740 0.006 0.000 0.251 60 N C -0.751 174.871 175.510 0.187 0.000 1.101 60 N CA 1.029 54.117 53.050 0.065 0.000 0.764 60 N CB -0.771 37.692 38.487 -0.040 0.000 1.122 60 N HN 0.300 nan 8.380 nan 0.000 0.561 61 Q N 0.550 120.470 119.800 0.200 0.000 2.243 61 Q HA 0.367 4.710 4.340 0.006 0.000 0.252 61 Q C 0.451 176.568 176.000 0.195 0.000 0.909 61 Q CA -0.811 55.113 55.803 0.201 0.000 0.922 61 Q CB 1.454 30.247 28.738 0.091 0.000 1.215 61 Q HN 0.328 nan 8.270 nan 0.000 0.427 62 L N 3.865 125.142 121.223 0.090 0.000 2.499 62 L HA -0.001 4.343 4.340 0.006 0.000 0.273 62 L C 0.638 177.402 176.870 -0.177 0.000 1.195 62 L CA 0.905 55.565 54.840 -0.300 0.000 0.882 62 L CB 0.043 41.939 42.059 -0.272 0.000 1.133 62 L HN 0.776 nan 8.230 nan 0.000 0.483 63 I N 1.844 122.284 120.570 -0.216 0.000 4.526 63 I HA 0.698 4.871 4.170 0.006 0.000 0.330 63 I C 0.350 176.396 176.117 -0.117 0.000 1.323 63 I CA 0.116 61.347 61.300 -0.115 0.000 1.218 63 I CB 0.239 38.200 38.000 -0.064 0.000 1.233 63 I HN 0.616 nan 8.210 nan 0.000 0.430 64 A N 0.731 123.449 122.820 -0.170 0.000 2.599 64 A HA 0.618 4.942 4.320 0.006 0.000 0.294 64 A C -2.120 175.377 177.584 -0.144 0.000 1.055 64 A CA -0.404 51.559 52.037 -0.125 0.000 0.683 64 A CB 1.530 20.480 19.000 -0.083 0.000 1.278 64 A HN 0.134 nan 8.150 nan 0.000 0.412 65 D N 1.773 122.117 120.400 -0.095 0.000 2.473 65 D HA 0.557 5.201 4.640 0.006 0.000 0.253 65 D C 0.204 176.476 176.300 -0.046 0.000 1.233 65 D CA -0.218 53.737 54.000 -0.076 0.000 0.908 65 D CB 1.277 42.038 40.800 -0.064 0.000 1.170 65 D HN 0.402 nan 8.370 nan 0.000 0.558 66 L N 1.557 122.758 121.223 -0.036 0.000 2.500 66 L HA 0.497 4.840 4.340 0.006 0.000 0.219 66 L C 1.320 178.182 176.870 -0.013 0.000 1.057 66 L CA -0.075 54.752 54.840 -0.022 0.000 0.854 66 L CB 0.456 42.504 42.059 -0.019 0.000 1.078 66 L HN 0.410 nan 8.230 nan 0.000 0.480 67 G N 0.000 108.794 108.800 -0.010 0.000 5.446 67 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 67 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 67 G CA 0.000 nan 45.100 nan 0.000 0.502 67 G HN 0.000 nan 8.290 nan 0.000 0.925