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 3jqo_1_L DATA FIRST_RESID 15 DATA SEQUENCE CSSGHKPPPE PDWSNTVPVN KTIPVDTQ 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 15 C HA 0.000 nan 4.460 nan 0.000 0.325 15 C C 0.000 174.980 174.990 -0.017 0.000 1.270 15 C CA 0.000 59.008 59.018 -0.016 0.000 1.963 15 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 16 S N 3.896 119.581 115.700 -0.024 0.000 2.689 16 S HA 0.610 5.080 4.470 0.000 0.000 0.274 16 S C -0.369 174.209 174.600 -0.035 0.000 1.176 16 S CA 0.220 58.406 58.200 -0.024 0.000 1.014 16 S CB 1.798 64.988 63.200 -0.017 0.000 1.071 16 S HN 2.310 nan 8.310 nan 0.000 0.478 17 S N 2.002 117.683 115.700 -0.030 0.000 4.620 17 S HA -0.063 4.407 4.470 0.000 0.000 0.552 17 S C 0.974 175.547 174.600 -0.045 0.000 0.994 17 S CA 0.217 58.399 58.200 -0.031 0.000 0.991 17 S CB -0.677 62.514 63.200 -0.015 0.000 1.522 17 S HN 1.068 nan 8.310 nan 0.000 0.402 18 G N 2.492 111.251 108.800 -0.068 0.000 2.447 18 G HA2 0.285 4.245 3.960 0.000 0.000 0.269 18 G HA3 0.285 4.245 3.960 0.000 0.000 0.269 18 G C 0.131 174.996 174.900 -0.058 0.000 1.455 18 G CA -0.694 44.324 45.100 -0.137 0.000 1.061 18 G HN 0.937 nan 8.290 nan 0.000 0.545 19 H N -0.114 118.957 119.070 0.003 0.000 3.115 19 H HA 0.056 4.612 4.556 0.000 0.000 0.324 19 H C 0.750 176.079 175.328 0.003 0.000 1.007 19 H CA 0.752 56.802 56.048 0.002 0.000 1.385 19 H CB 0.375 30.138 29.762 0.003 0.000 1.351 19 H HN 0.481 nan 8.280 nan 0.000 0.592 20 K N 4.635 125.114 120.400 0.133 0.000 2.213 20 K HA 0.443 4.763 4.320 0.000 0.000 0.270 20 K C -2.456 174.174 176.600 0.051 0.000 1.002 20 K CA -1.756 54.573 56.287 0.070 0.000 0.868 20 K CB 1.067 33.595 32.500 0.047 0.000 1.093 20 K HN 0.275 nan 8.250 nan 0.000 0.454 21 P HA 0.243 nan 4.420 nan 0.000 0.274 21 P C -2.402 174.907 177.300 0.015 0.000 1.256 21 P CA -1.053 62.063 63.100 0.027 0.000 0.795 21 P CB -0.399 31.319 31.700 0.028 0.000 1.038 22 P HA 0.254 nan 4.420 nan 0.000 0.272 22 P C -2.412 174.889 177.300 0.002 0.000 1.240 22 P CA -0.984 62.116 63.100 0.001 0.000 0.791 22 P CB -1.210 30.488 31.700 -0.004 0.000 0.978 23 P HA 0.184 nan 4.420 nan 0.000 0.269 23 P C -0.165 177.129 177.300 -0.010 0.000 1.215 23 P CA 0.265 63.360 63.100 -0.009 0.000 0.780 23 P CB 0.386 32.074 31.700 -0.021 0.000 0.898 24 E N 1.815 122.012 120.200 -0.005 0.000 2.214 24 E HA 0.359 4.709 4.350 0.000 0.000 0.274 24 E C -1.941 174.631 176.600 -0.047 0.000 0.977 24 E CA -1.803 54.599 56.400 0.003 0.000 0.827 24 E CB 0.194 29.922 29.700 0.045 0.000 1.130 24 E HN 0.394 nan 8.360 nan 0.000 0.394 25 P HA 0.118 nan 4.420 nan 0.000 0.272 25 P C -0.522 176.616 177.300 -0.270 0.000 1.223 25 P CA -0.230 62.695 63.100 -0.292 0.000 0.784 25 P CB 0.617 31.951 31.700 -0.610 0.000 0.923 26 D N 1.016 121.262 120.400 -0.256 0.000 2.359 26 D HA 0.115 4.755 4.640 0.000 0.000 0.230 26 D C -0.189 176.003 176.300 -0.180 0.000 1.118 26 D CA -0.436 53.487 54.000 -0.128 0.000 0.844 26 D CB 0.240 41.005 40.800 -0.059 0.000 1.059 26 D HN 0.276 nan 8.370 nan 0.000 0.493 27 W N 2.508 123.808 121.300 0.001 0.000 3.256 27 W HA 0.075 4.735 4.660 0.000 0.000 0.269 27 W C 2.168 178.688 176.519 0.001 0.000 1.310 27 W CA -0.332 57.014 57.345 0.001 0.000 1.673 27 W CB -0.125 29.335 29.460 0.001 0.000 1.115 27 W HN 0.333 nan 8.180 nan 0.000 0.686 28 S N 0.732 116.536 115.700 0.175 0.000 2.389 28 S HA -0.269 4.201 4.470 0.000 0.000 0.231 28 S C 0.893 175.551 174.600 0.096 0.000 1.052 28 S CA 1.672 59.938 58.200 0.110 0.000 1.053 28 S CB -0.450 62.788 63.200 0.063 0.000 0.886 28 S HN 0.300 nan 8.310 nan 0.000 0.456 29 N N 1.099 119.847 118.700 0.081 0.000 2.479 29 N HA 0.306 5.046 4.740 0.000 0.000 0.261 29 N C -1.511 174.053 175.510 0.091 0.000 0.979 29 N CA -0.027 53.063 53.050 0.066 0.000 0.930 29 N CB 1.233 39.738 38.487 0.030 0.000 1.172 29 N HN -0.075 nan 8.380 nan 0.000 0.499 30 T N 1.720 116.352 114.554 0.131 0.000 2.888 30 T HA 0.682 5.032 4.350 0.000 0.000 0.284 30 T C -0.828 173.938 174.700 0.111 0.000 1.017 30 T CA -0.470 61.740 62.100 0.183 0.000 1.022 30 T CB 1.561 70.593 68.868 0.274 0.000 1.013 30 T HN 0.219 nan 8.240 nan 0.000 0.465 31 V N 3.036 123.010 119.914 0.099 0.000 3.048 31 V HA 0.455 4.575 4.120 0.000 0.000 0.303 31 V C -2.368 173.761 176.094 0.059 0.000 1.214 31 V CA -1.710 60.626 62.300 0.060 0.000 0.984 31 V CB 2.433 34.278 31.823 0.036 0.000 1.054 31 V HN 0.764 nan 8.190 nan 0.000 0.430 32 P HA 0.324 nan 4.420 nan 0.000 0.275 32 P C 0.626 177.946 177.300 0.033 0.000 1.228 32 P CA -0.163 62.962 63.100 0.040 0.000 0.786 32 P CB 1.043 32.761 31.700 0.029 0.000 0.927 33 V N 1.036 120.971 119.914 0.034 0.000 2.255 33 V HA -0.103 4.018 4.120 0.000 0.000 0.243 33 V C 0.770 176.875 176.094 0.017 0.000 1.038 33 V CA 1.407 63.722 62.300 0.025 0.000 1.008 33 V CB -0.702 31.138 31.823 0.029 0.000 0.645 33 V HN 0.588 nan 8.190 nan 0.000 0.449 34 N N 1.855 120.566 118.700 0.018 0.000 2.448 34 N HA 0.086 4.826 4.740 0.000 0.000 0.250 34 N C 0.759 176.276 175.510 0.011 0.000 1.136 34 N CA -0.093 52.965 53.050 0.013 0.000 0.953 34 N CB 1.165 39.660 38.487 0.013 0.000 1.251 34 N HN 0.308 nan 8.380 nan 0.000 0.502 35 K N 0.099 120.505 120.400 0.009 0.000 2.288 35 K HA -0.016 4.304 4.320 0.000 0.000 0.201 35 K C 1.097 177.700 176.600 0.007 0.000 1.048 35 K CA 0.759 57.050 56.287 0.008 0.000 0.956 35 K CB -0.065 32.438 32.500 0.006 0.000 0.746 35 K HN 0.614 nan 8.250 nan 0.000 0.461 36 T N -2.195 112.363 114.554 0.006 0.000 2.864 36 T HA 0.500 4.850 4.350 0.000 0.000 0.299 36 T C -0.397 174.306 174.700 0.006 0.000 1.166 36 T CA -0.972 61.131 62.100 0.005 0.000 1.007 36 T CB 1.412 70.283 68.868 0.004 0.000 1.219 36 T HN -0.230 nan 8.240 nan 0.000 0.506 37 I N 3.765 124.339 120.570 0.005 0.000 2.452 37 I HA 0.346 4.516 4.170 0.000 0.000 0.287 37 I C -1.374 174.746 176.117 0.005 0.000 1.079 37 I CA -2.213 59.090 61.300 0.006 0.000 1.387 37 I CB 0.033 38.036 38.000 0.005 0.000 1.404 37 I HN 0.583 nan 8.210 nan 0.000 0.522 38 P HA 0.312 nan 4.420 nan 0.000 0.272 38 P C -0.958 176.345 177.300 0.004 0.000 1.240 38 P CA -0.260 62.843 63.100 0.005 0.000 0.791 38 P CB 0.847 32.550 31.700 0.005 0.000 0.978 39 V N -2.587 117.329 119.914 0.003 0.000 2.735 39 V HA 0.471 4.591 4.120 0.000 0.000 0.310 39 V C -0.598 175.498 176.094 0.003 0.000 1.061 39 V CA -1.019 61.283 62.300 0.003 0.000 0.913 39 V CB 1.732 33.556 31.823 0.002 0.000 1.005 39 V HN 0.457 nan 8.190 nan 0.000 0.428 40 D N 3.332 123.733 120.400 0.003 0.000 2.365 40 D HA 0.287 4.928 4.640 0.000 0.000 0.237 40 D C 1.240 177.542 176.300 0.002 0.000 1.190 40 D CA 0.440 54.442 54.000 0.003 0.000 0.867 40 D CB 1.589 42.391 40.800 0.003 0.000 1.050 40 D HN 0.955 nan 8.370 nan 0.000 0.491 41 T N 0.681 115.236 114.554 0.002 0.000 3.272 41 T HA 0.148 4.498 4.350 0.000 0.000 0.250 41 T C 0.616 175.317 174.700 0.001 0.000 1.082 41 T CA -0.143 61.958 62.100 0.001 0.000 0.968 41 T CB 0.005 68.874 68.868 0.001 0.000 1.015 41 T HN 0.223 nan 8.240 nan 0.000 0.563 42 Q N 0.000 119.801 119.800 0.002 0.000 2.315 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481