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 2ovn_1_A DATA FIRST_RESID 16 DATA SEQUENCE NYHLENEVAR LKKLVGE 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 4.765 4.740 0.041 0.000 0.220 16 N C 0.000 175.579 175.510 0.114 0.000 1.280 16 N CA 0.000 53.084 53.050 0.058 0.000 0.885 16 N CB 0.000 38.507 38.487 0.034 0.000 1.341 17 Y N -0.369 119.898 120.300 -0.055 0.000 2.500 17 Y HA -0.340 4.183 4.550 -0.045 0.000 0.064 17 Y C -0.605 175.247 175.900 -0.081 0.000 1.696 17 Y CA 1.105 59.153 58.100 -0.087 0.000 1.423 17 Y CB -0.925 37.440 38.460 -0.159 0.000 2.068 17 Y HN -0.295 8.065 8.280 0.134 0.000 0.253 18 H N 1.076 119.709 119.070 -0.729 0.000 2.466 18 H HA -0.431 3.941 4.556 -0.308 0.000 0.297 18 H C 0.885 175.858 175.328 -0.592 0.000 1.113 18 H CA 3.042 58.723 56.048 -0.612 0.000 1.273 18 H CB 0.010 29.397 29.762 -0.625 0.000 1.371 18 H HN 0.328 8.177 8.280 -0.719 0.000 0.528 19 L N 1.072 121.491 121.223 -1.341 0.000 2.064 19 L HA -0.471 3.640 4.340 -0.382 0.000 0.216 19 L C 1.959 178.742 176.870 -0.146 0.000 1.077 19 L CA 2.954 57.491 54.840 -0.505 0.000 0.766 19 L CB -0.736 41.202 42.059 -0.201 0.000 0.890 19 L HN 0.083 6.772 8.230 -2.506 0.037 0.435 20 E N -1.350 118.774 120.200 -0.126 0.000 2.058 20 E HA -0.458 3.878 4.350 -0.024 0.000 0.194 20 E C 2.244 178.827 176.600 -0.027 0.000 0.997 20 E CA 3.259 59.634 56.400 -0.043 0.000 0.801 20 E CB -0.990 28.695 29.700 -0.025 0.000 0.746 20 E HN 0.647 8.763 8.360 -0.183 0.134 0.450 21 N N -0.777 117.906 118.700 -0.028 0.000 2.270 21 N HA -0.236 4.498 4.740 -0.011 0.000 0.181 21 N C 2.163 177.675 175.510 0.003 0.000 1.016 21 N CA 2.618 55.662 53.050 -0.010 0.000 0.870 21 N CB 0.229 38.709 38.487 -0.013 0.000 0.979 21 N HN -0.117 8.117 8.380 -0.056 0.113 0.431 22 E N 1.608 121.835 120.200 0.045 0.000 2.077 22 E HA -0.251 4.112 4.350 0.023 0.000 0.193 22 E C 2.212 178.824 176.600 0.020 0.000 0.989 22 E CA 2.644 59.077 56.400 0.055 0.000 0.800 22 E CB -0.394 29.394 29.700 0.146 0.000 0.746 22 E HN 0.549 8.707 8.360 0.064 0.240 0.452 23 V N 0.032 119.952 119.914 0.009 0.000 2.324 23 V HA -0.566 3.560 4.120 0.009 0.000 0.250 23 V C 1.673 177.769 176.094 0.002 0.000 1.060 23 V CA 4.558 66.861 62.300 0.005 0.000 1.042 23 V CB -0.314 31.509 31.823 0.001 0.000 0.650 23 V HN 0.659 8.736 8.190 0.001 0.115 0.450 24 A N -1.429 121.391 122.820 -0.001 0.000 1.898 24 A HA -0.295 4.023 4.320 -0.003 0.000 0.216 24 A C 2.038 179.619 177.584 -0.006 0.000 1.181 24 A CA 3.090 55.125 52.037 -0.004 0.000 0.620 24 A CB -0.673 18.323 19.000 -0.006 0.000 0.819 24 A HN -0.627 7.442 8.150 -0.002 0.079 0.442 25 R N -1.629 118.867 120.500 -0.008 0.000 2.073 25 R HA -0.337 3.994 4.340 -0.016 0.000 0.234 25 R C 2.730 179.026 176.300 -0.007 0.000 1.134 25 R CA 3.186 59.278 56.100 -0.013 0.000 0.952 25 R CB -0.040 30.247 30.300 -0.022 0.000 0.850 25 R HN -0.168 8.021 8.270 -0.007 0.077 0.433 26 L N -1.492 119.731 121.223 -0.001 0.000 2.131 26 L HA -0.223 4.118 4.340 0.001 0.000 0.206 26 L C 1.675 178.546 176.870 0.002 0.000 1.087 26 L CA 2.738 57.579 54.840 0.003 0.000 0.767 26 L CB -0.137 41.928 42.059 0.010 0.000 0.917 26 L HN 0.717 8.826 8.230 0.002 0.122 0.441 27 K N -1.229 119.172 120.400 0.002 0.000 2.504 27 K HA -0.112 4.420 4.320 0.002 -0.210 0.195 27 K C 1.397 177.996 176.600 -0.001 0.000 1.036 27 K CA 2.129 58.416 56.287 0.001 0.000 0.984 27 K CB -0.423 32.078 32.500 0.001 0.000 0.788 27 K HN 0.312 8.448 8.250 0.002 0.115 0.488 28 K N -2.383 118.016 120.400 -0.003 0.000 2.166 28 K HA -0.135 4.183 4.320 -0.003 0.000 0.201 28 K C 1.819 178.417 176.600 -0.004 0.000 1.052 28 K CA 2.363 58.648 56.287 -0.004 0.000 0.969 28 K CB -0.166 32.330 32.500 -0.006 0.000 0.761 28 K HN -0.683 7.385 8.250 -0.003 0.180 0.459 29 L N -3.282 117.939 121.223 -0.003 0.000 2.249 29 L HA 0.006 4.344 4.340 -0.004 0.000 0.207 29 L C -0.661 176.208 176.870 -0.001 0.000 1.090 29 L CA 1.514 56.352 54.840 -0.003 0.000 0.802 29 L CB 1.447 43.503 42.059 -0.004 0.000 0.947 29 L HN -0.747 7.481 8.230 -0.003 0.000 0.453 30 V N -7.170 112.744 119.914 -0.000 0.000 2.638 30 V HA 0.314 4.435 4.120 0.001 0.000 0.306 30 V C -0.708 175.387 176.094 0.002 0.000 1.052 30 V CA -1.836 60.465 62.300 0.001 0.000 0.885 30 V CB 1.831 33.656 31.823 0.002 0.000 0.999 30 V HN -0.309 7.881 8.190 -0.000 0.000 0.424 31 G N 3.842 112.643 108.800 0.001 0.000 2.638 31 G HA2 -0.408 3.553 3.960 0.002 0.000 0.269 31 G HA3 -0.408 3.554 3.960 0.002 0.000 0.269 31 G C -0.940 173.960 174.900 0.001 0.000 1.141 31 G CA 0.129 45.230 45.100 0.002 0.000 1.081 31 G HN 0.332 8.623 8.290 0.001 0.000 0.527 32 E N 0.000 120.200 120.200 0.000 0.000 0.000 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 32 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 32 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 32 E HN 0.000 8.360 8.360 0.000 0.000 0.000