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 1vc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVMFHAKI HRATVTQADL HYVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 3.115 123.517 120.400 0.004 0.000 2.123 2 K HA 0.877 5.197 4.320 0.000 0.000 0.259 2 K C -1.107 175.498 176.600 0.008 0.000 0.960 2 K CA -0.540 55.750 56.287 0.004 0.000 0.872 2 K CB 1.524 34.026 32.500 0.002 0.000 1.079 2 K HN 0.821 nan 8.250 nan 0.000 0.440 3 R N 0.276 120.782 120.500 0.010 0.000 2.664 3 R HA 0.586 4.926 4.340 0.000 0.000 0.286 3 R C -0.951 175.364 176.300 0.024 0.000 0.967 3 R CA -1.090 55.021 56.100 0.018 0.000 0.933 3 R CB 2.146 32.457 30.300 0.018 0.000 1.146 3 R HN 0.391 nan 8.270 nan 0.000 0.468 4 V N 4.723 124.657 119.914 0.034 0.000 2.348 4 V HA 0.349 4.469 4.120 0.000 0.000 0.270 4 V C 0.003 176.138 176.094 0.067 0.000 1.037 4 V CA -0.231 62.099 62.300 0.048 0.000 0.872 4 V CB 1.096 32.947 31.823 0.047 0.000 1.002 4 V HN 0.604 nan 8.190 nan 0.000 0.464 5 M N 5.051 124.700 119.600 0.083 0.000 2.602 5 M HA 0.498 4.978 4.480 0.000 0.000 0.312 5 M C -0.622 175.782 176.300 0.173 0.000 1.181 5 M CA -0.641 54.726 55.300 0.113 0.000 0.910 5 M CB 2.238 34.877 32.600 0.066 0.000 1.723 5 M HN 0.587 nan 8.290 nan 0.000 0.459 6 F N 2.922 122.900 119.950 0.048 0.000 2.467 6 F HA 0.251 4.778 4.527 -0.000 0.000 0.362 6 F C 0.917 176.757 175.800 0.067 0.000 1.090 6 F CA 0.239 58.257 58.000 0.030 0.000 1.202 6 F CB 0.278 39.276 39.000 -0.003 0.000 1.113 6 F HN 0.734 nan 8.300 nan 0.000 0.541 7 H N 3.631 122.492 119.070 -0.347 0.000 3.058 7 H HA 0.741 5.297 4.556 0.000 0.000 0.258 7 H C -0.536 174.488 175.328 -0.507 0.000 1.015 7 H CA 0.204 55.964 56.048 -0.480 0.000 1.210 7 H CB 0.254 29.901 29.762 -0.192 0.000 1.481 7 H HN 0.712 nan 8.280 nan 0.000 0.492 8 A N 0.585 122.972 122.820 -0.721 0.000 2.597 8 A HA 0.629 4.949 4.320 0.000 0.000 0.292 8 A C -1.645 175.962 177.584 0.040 0.000 1.057 8 A CA -0.585 51.255 52.037 -0.329 0.000 0.674 8 A CB 1.615 20.416 19.000 -0.331 0.000 1.278 8 A HN 0.544 nan 8.150 nan 0.000 0.416 9 K N 0.413 120.904 120.400 0.152 0.000 2.587 9 K HA 0.715 5.035 4.320 0.000 0.000 0.276 9 K C -1.931 174.737 176.600 0.114 0.000 0.956 9 K CA -0.745 55.638 56.287 0.159 0.000 0.857 9 K CB 1.331 33.968 32.500 0.228 0.000 1.431 9 K HN 0.512 nan 8.250 nan 0.000 0.420 10 I N 2.374 122.994 120.570 0.085 0.000 2.354 10 I HA 0.224 4.394 4.170 0.000 0.000 0.286 10 I C -0.856 175.322 176.117 0.102 0.000 1.007 10 I CA -0.877 60.469 61.300 0.076 0.000 1.167 10 I CB 1.193 39.214 38.000 0.035 0.000 1.320 10 I HN 0.624 nan 8.210 nan 0.000 0.458 11 H N 6.594 125.667 119.070 0.004 0.000 2.517 11 H HA 0.420 4.976 4.556 0.000 0.000 0.317 11 H C -0.205 175.116 175.328 -0.011 0.000 1.080 11 H CA -0.295 55.747 56.048 -0.009 0.000 1.301 11 H CB 0.571 30.331 29.762 -0.005 0.000 1.425 11 H HN 0.431 nan 8.280 nan 0.000 0.471 12 R N 2.018 122.269 120.500 -0.414 0.000 3.267 12 R HA -0.160 4.180 4.340 0.000 0.000 0.254 12 R C -0.731 175.491 176.300 -0.131 0.000 0.993 12 R CA 0.500 56.419 56.100 -0.301 0.000 0.670 12 R CB -1.760 28.355 30.300 -0.309 0.000 1.125 12 R HN 0.591 nan 8.270 nan 0.000 0.434 13 A N 0.307 123.070 122.820 -0.095 0.000 2.271 13 A HA 0.626 4.946 4.320 0.000 0.000 0.288 13 A C 0.420 177.971 177.584 -0.056 0.000 1.094 13 A CA -0.106 51.899 52.037 -0.053 0.000 0.828 13 A CB 0.939 19.919 19.000 -0.034 0.000 1.091 13 A HN 0.188 nan 8.150 nan 0.000 0.493 14 T N 1.012 115.542 114.554 -0.041 0.000 2.779 14 T HA 0.437 4.787 4.350 0.000 0.000 0.280 14 T C -0.249 174.430 174.700 -0.034 0.000 0.987 14 T CA -0.304 61.773 62.100 -0.038 0.000 0.966 14 T CB 1.131 69.981 68.868 -0.030 0.000 0.933 14 T HN 0.424 nan 8.240 nan 0.000 0.442 15 V N 4.335 124.228 119.914 -0.036 0.000 2.521 15 V HA 0.132 4.252 4.120 0.000 0.000 0.286 15 V C 1.791 177.867 176.094 -0.029 0.000 1.034 15 V CA 0.384 62.663 62.300 -0.035 0.000 1.045 15 V CB 0.761 32.562 31.823 -0.037 0.000 0.974 15 V HN 1.174 nan 8.190 nan 0.000 0.480 16 T N 1.184 115.721 114.554 -0.028 0.000 3.037 16 T HA 0.188 4.538 4.350 0.000 0.000 0.252 16 T C 0.372 175.060 174.700 -0.021 0.000 1.073 16 T CA 0.253 62.340 62.100 -0.022 0.000 1.091 16 T CB 0.128 68.984 68.868 -0.019 0.000 0.935 16 T HN 0.799 nan 8.240 nan 0.000 0.488 17 Q N -0.344 119.439 119.800 -0.028 0.000 2.633 17 Q HA 0.717 5.057 4.340 0.000 0.000 0.289 17 Q C -2.166 173.813 176.000 -0.036 0.000 0.940 17 Q CA -1.524 54.265 55.803 -0.025 0.000 0.785 17 Q CB 1.484 30.210 28.738 -0.020 0.000 1.467 17 Q HN 0.256 nan 8.270 nan 0.000 0.401 18 A N 0.846 123.650 122.820 -0.027 0.000 2.549 18 A HA 0.684 5.004 4.320 0.000 0.000 0.297 18 A C -1.921 175.653 177.584 -0.017 0.000 1.061 18 A CA -0.377 51.639 52.037 -0.036 0.000 0.690 18 A CB 2.186 21.166 19.000 -0.034 0.000 1.287 18 A HN 0.719 nan 8.150 nan 0.000 0.402 19 D N 2.014 122.399 120.400 -0.025 0.000 2.381 19 D HA 0.233 4.873 4.640 0.000 0.000 0.245 19 D C 0.441 176.748 176.300 0.012 0.000 1.297 19 D CA -0.448 53.570 54.000 0.029 0.000 0.931 19 D CB 1.083 41.937 40.800 0.090 0.000 1.334 19 D HN 0.303 nan 8.370 nan 0.000 0.535 20 L N 3.268 124.458 121.223 -0.055 0.000 2.127 20 L HA -0.030 4.311 4.340 0.000 0.000 0.211 20 L C 0.939 177.612 176.870 -0.328 0.000 1.089 20 L CA 1.903 56.610 54.840 -0.221 0.000 0.757 20 L CB -0.296 41.556 42.059 -0.344 0.000 0.899 20 L HN 0.473 nan 8.230 nan 0.000 0.434 21 H N -1.611 117.507 119.070 0.079 0.000 2.550 21 H HA 0.093 4.649 4.556 0.000 0.000 0.304 21 H C -0.476 174.913 175.328 0.102 0.000 1.086 21 H CA -0.610 55.483 56.048 0.075 0.000 1.089 21 H CB -0.579 29.208 29.762 0.041 0.000 1.528 21 H HN 0.290 nan 8.280 nan 0.000 0.539 22 Y N 1.460 121.785 120.300 0.042 0.000 2.683 22 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 22 Y C -0.185 175.736 175.900 0.034 0.000 1.245 22 Y CA 0.064 58.183 58.100 0.032 0.000 1.485 22 Y CB 0.633 39.097 38.460 0.006 0.000 1.328 22 Y HN -0.133 nan 8.280 nan 0.000 0.603 23 V N 6.218 125.799 119.914 -0.555 0.000 2.349 23 V HA 0.769 4.889 4.120 0.000 0.000 0.284 23 V C 0.166 175.845 176.094 -0.692 0.000 1.014 23 V CA 0.192 62.232 62.300 -0.433 0.000 0.826 23 V CB 0.588 32.279 31.823 -0.219 0.000 1.009 23 V HN 1.108 nan 8.190 nan 0.000 0.431 24 G N 0.000 108.528 108.800 -0.454 0.000 5.446 24 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G CA 0.000 44.934 45.100 -0.277 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925