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 2l56_1_A DATA FIRST_RESID 16 DATA SEQUENCE NYHLENEVAR LKKLVG 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.586 175.510 0.126 0.000 1.280 16 N CA 0.000 53.127 53.050 0.128 0.000 0.885 16 N CB 0.000 38.613 38.487 0.211 0.000 1.341 17 Y N 0.932 121.256 120.300 0.040 0.000 2.511 17 Y HA -0.446 nan 4.550 nan 0.000 0.022 17 Y C -0.261 175.738 175.900 0.165 0.000 1.706 17 Y CA 0.441 58.562 58.100 0.035 0.000 1.416 17 Y CB -0.388 38.045 38.460 -0.046 0.000 2.062 17 Y HN 0.053 8.491 8.280 0.107 -0.094 0.255 18 H N -1.725 116.417 119.070 -1.547 0.000 1.452 18 H HA -0.633 nan 4.556 nan 0.000 0.090 18 H C 0.200 175.301 175.328 -0.379 0.000 0.952 18 H CA 0.946 56.459 56.048 -0.892 0.000 1.901 18 H CB -0.753 28.620 29.762 -0.649 0.000 2.257 18 H HN 0.136 6.586 8.280 -3.051 0.000 0.961 19 L N -2.306 118.849 121.223 -0.114 0.000 3.461 19 L HA -0.487 nan 4.340 nan 0.000 0.054 19 L C 1.538 178.358 176.870 -0.083 0.000 4.408 19 L CA 2.810 57.567 54.840 -0.138 0.000 0.544 19 L CB -1.380 40.628 42.059 -0.085 0.000 3.531 19 L HN 0.395 8.524 8.230 -0.169 0.000 0.724 20 E N -1.568 118.594 120.200 -0.062 0.000 2.024 20 E HA -0.117 nan 4.350 nan 0.000 0.190 20 E C 0.202 176.774 176.600 -0.046 0.000 0.974 20 E CA 2.540 58.914 56.400 -0.043 0.000 0.810 20 E CB -0.089 29.597 29.700 -0.024 0.000 0.775 20 E HN -0.066 8.119 8.360 -0.075 0.130 0.453 21 N N -0.587 118.078 118.700 -0.058 0.000 3.178 21 N HA -0.074 nan 4.740 nan 0.000 0.300 21 N C -1.114 174.355 175.510 -0.068 0.000 1.242 21 N CA 0.967 53.985 53.050 -0.053 0.000 1.192 21 N CB -0.642 37.822 38.487 -0.038 0.000 1.463 21 N HN 0.076 8.420 8.380 -0.060 0.000 0.539 22 E N -0.290 119.877 120.200 -0.056 0.000 2.067 22 E HA 0.086 nan 4.350 nan 0.000 0.219 22 E C 0.357 176.931 176.600 -0.043 0.000 1.054 22 E CA 1.571 57.941 56.400 -0.050 0.000 1.472 22 E CB 1.593 31.254 29.700 -0.066 0.000 3.768 22 E HN 0.100 8.270 8.360 -0.054 0.157 1.006 23 V N 0.173 120.060 119.914 -0.045 0.000 2.379 23 V HA -0.139 nan 4.120 nan 0.000 0.245 23 V C 1.362 177.441 176.094 -0.025 0.000 1.044 23 V CA 3.994 66.274 62.300 -0.034 0.000 1.036 23 V CB 0.062 31.864 31.823 -0.035 0.000 0.664 23 V HN -0.459 7.699 8.190 -0.055 0.000 0.453 24 A N -2.820 119.986 122.820 -0.025 0.000 2.172 24 A HA -0.232 nan 4.320 nan 0.000 0.216 24 A C 0.265 177.840 177.584 -0.015 0.000 1.154 24 A CA 2.274 54.300 52.037 -0.018 0.000 0.701 24 A CB -0.459 18.530 19.000 -0.018 0.000 0.789 24 A HN -0.371 7.761 8.150 -0.029 0.000 0.465 25 R N -2.416 118.073 120.500 -0.018 0.000 0.943 25 R HA -0.073 nan 4.340 nan 0.000 0.056 25 R C 1.241 177.533 176.300 -0.013 0.000 0.484 25 R CA 0.242 56.333 56.100 -0.014 0.000 2.133 25 R CB -0.100 30.191 30.300 -0.015 0.000 0.539 25 R HN -0.356 7.867 8.270 -0.024 0.032 0.790 26 L N -2.467 118.749 121.223 -0.012 0.000 3.470 26 L HA -0.469 nan 4.340 nan 0.000 0.053 26 L C 1.443 178.306 176.870 -0.011 0.000 4.368 26 L CA 3.246 58.078 54.840 -0.013 0.000 0.630 26 L CB -1.009 41.039 42.059 -0.017 0.000 3.505 26 L HN -0.036 8.187 8.230 -0.011 0.000 0.689 27 K N -1.175 119.217 120.400 -0.013 0.000 2.296 27 K HA -0.189 nan 4.320 nan 0.000 0.200 27 K C 1.717 178.312 176.600 -0.009 0.000 1.048 27 K CA 2.327 58.607 56.287 -0.011 0.000 0.966 27 K CB 0.019 32.511 32.500 -0.013 0.000 0.754 27 K HN -0.282 7.959 8.250 -0.015 0.000 0.466 28 K N -2.025 118.369 120.400 -0.009 0.000 2.116 28 K HA -0.164 nan 4.320 nan 0.000 0.203 28 K C 1.688 178.285 176.600 -0.005 0.000 1.052 28 K CA 2.520 58.803 56.287 -0.007 0.000 0.952 28 K CB 0.461 32.958 32.500 -0.007 0.000 0.729 28 K HN -0.239 7.963 8.250 -0.010 0.043 0.446 29 L N -2.350 118.870 121.223 -0.005 0.000 2.162 29 L HA -0.154 nan 4.340 nan 0.000 0.205 29 L C 1.643 178.510 176.870 -0.004 0.000 1.086 29 L CA 2.139 56.976 54.840 -0.004 0.000 0.778 29 L CB 0.452 42.508 42.059 -0.004 0.000 0.928 29 L HN -0.529 7.697 8.230 -0.006 0.000 0.446 30 V N -3.180 116.730 119.914 -0.005 0.000 2.804 30 V HA 0.063 nan 4.120 nan 0.000 0.218 30 V C -0.259 175.831 176.094 -0.005 0.000 1.159 30 V CA 0.667 62.964 62.300 -0.005 0.000 1.223 30 V CB 0.533 32.352 31.823 -0.006 0.000 0.917 30 V HN 0.334 8.411 8.190 -0.006 0.109 0.510 31 G N 0.000 108.796 108.800 -0.006 0.000 5.446 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 nan 3.960 nan 0.000 0.244 31 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 31 G HN 0.000 8.286 8.290 -0.007 0.000 0.925