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 2jou_1_A DATA FIRST_RESID 1 DATA SEQUENCE CWLCRALIKR IQAMIPKGGR MLPQLVCRLV LRCS 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 C HA 0.000 4.252 4.460 -0.347 0.000 0.325 1 C C 0.000 174.968 174.990 -0.037 0.000 1.270 1 C CA 0.000 58.866 59.018 -0.253 0.000 1.963 1 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 2 W N -0.316 120.984 121.300 -0.000 0.000 4.484 2 W HA 0.099 4.759 4.660 -0.000 0.000 0.231 2 W C 0.735 177.254 176.519 -0.000 0.000 3.471 2 W CA -0.199 57.146 57.345 -0.000 0.000 1.138 2 W CB -0.537 28.923 29.460 -0.000 0.000 2.115 2 W HN -0.423 7.262 8.180 -0.825 0.000 0.349 3 L N 1.212 122.643 121.223 0.347 0.000 4.775 3 L HA -0.531 4.005 4.340 0.325 0.000 0.388 3 L C 0.968 177.928 176.870 0.149 0.000 1.571 3 L CA 1.804 56.752 54.840 0.180 0.000 2.261 3 L CB -0.987 41.032 42.059 -0.068 0.000 1.390 3 L HN 0.079 8.848 8.230 0.899 0.000 0.654 4 C N -1.231 118.135 119.300 0.111 0.000 2.395 4 C HA -0.390 4.100 4.460 0.052 0.000 0.287 4 C C 1.219 176.260 174.990 0.085 0.000 1.281 4 C CA 4.385 63.450 59.018 0.078 0.000 1.818 4 C CB -0.322 27.459 27.740 0.067 0.000 1.990 4 C HN 0.348 8.511 8.230 0.101 0.128 0.516 5 R N -1.002 119.571 120.500 0.121 0.000 2.293 5 R HA -0.316 4.063 4.340 0.066 0.000 0.219 5 R C 1.234 177.577 176.300 0.071 0.000 1.091 5 R CA 2.637 58.791 56.100 0.089 0.000 1.004 5 R CB -0.439 29.918 30.300 0.095 0.000 0.865 5 R HN 0.136 8.439 8.270 0.178 0.074 0.469 6 A N -1.056 121.811 122.820 0.079 0.000 1.935 6 A HA -0.053 4.300 4.320 0.054 0.000 0.214 6 A C 1.718 179.325 177.584 0.039 0.000 1.178 6 A CA 2.768 54.840 52.037 0.058 0.000 0.640 6 A CB -0.497 18.540 19.000 0.062 0.000 0.825 6 A HN 0.726 8.748 8.150 0.095 0.185 0.447 7 L N -2.781 118.464 121.223 0.037 0.000 2.141 7 L HA -0.318 4.035 4.340 0.022 0.000 0.209 7 L C 1.877 178.761 176.870 0.023 0.000 1.094 7 L CA 2.541 57.396 54.840 0.026 0.000 0.763 7 L CB -0.666 41.407 42.059 0.022 0.000 0.908 7 L HN -0.696 7.467 8.230 0.044 0.093 0.437 8 I N -4.540 116.047 120.570 0.028 0.000 2.233 8 I HA -0.389 3.792 4.170 0.019 0.000 0.243 8 I C 1.329 177.457 176.117 0.019 0.000 1.093 8 I CA 3.460 64.773 61.300 0.022 0.000 1.380 8 I CB -0.700 37.315 38.000 0.024 0.000 1.067 8 I HN -0.609 7.603 8.210 0.035 0.019 0.413 9 K N -0.639 119.773 120.400 0.021 0.000 2.280 9 K HA -0.365 3.963 4.320 0.013 0.000 0.202 9 K C 2.536 179.145 176.600 0.015 0.000 1.047 9 K CA 2.909 59.206 56.287 0.017 0.000 0.942 9 K CB -0.852 31.659 32.500 0.019 0.000 0.739 9 K HN -0.645 7.621 8.250 0.027 0.000 0.457 10 R N -0.962 119.548 120.500 0.016 0.000 2.062 10 R HA -0.260 4.087 4.340 0.012 0.000 0.231 10 R C 2.881 179.187 176.300 0.011 0.000 1.136 10 R CA 3.021 59.129 56.100 0.013 0.000 0.948 10 R CB -0.287 30.021 30.300 0.014 0.000 0.845 10 R HN -0.693 7.434 8.270 0.019 0.154 0.430 11 I N -0.443 120.133 120.570 0.011 0.000 2.315 11 I HA -0.587 3.587 4.170 0.008 0.000 0.251 11 I C 1.218 177.339 176.117 0.008 0.000 1.125 11 I CA 3.632 64.937 61.300 0.009 0.000 1.392 11 I CB -0.326 37.679 38.000 0.009 0.000 1.065 11 I HN -0.618 7.600 8.210 0.012 0.000 0.424 12 Q N -0.631 119.174 119.800 0.008 0.000 2.181 12 Q HA -0.313 4.031 4.340 0.006 0.000 0.205 12 Q C 1.644 177.648 176.000 0.006 0.000 0.980 12 Q CA 2.828 58.635 55.803 0.007 0.000 0.862 12 Q CB -0.667 28.076 28.738 0.007 0.000 0.905 12 Q HN -0.475 7.673 8.270 0.010 0.128 0.429 13 A N -0.634 122.190 122.820 0.007 0.000 2.072 13 A HA 0.000 4.323 4.320 0.005 0.000 0.216 13 A C 0.837 178.424 177.584 0.005 0.000 1.156 13 A CA 2.151 54.191 52.037 0.006 0.000 0.701 13 A CB -0.122 18.882 19.000 0.007 0.000 0.816 13 A HN 0.246 8.250 8.150 0.008 0.150 0.458 14 M N -2.713 116.890 119.600 0.005 0.000 2.495 14 M HA -0.004 4.479 4.480 0.004 0.000 0.237 14 M C 0.702 177.004 176.300 0.004 0.000 1.131 14 M CA 0.319 55.622 55.300 0.005 0.000 1.032 14 M CB -0.046 32.557 32.600 0.005 0.000 1.513 14 M HN -0.606 7.536 8.290 0.006 0.151 0.488 15 I N -2.741 117.831 120.570 0.004 0.000 3.001 15 I HA 0.034 4.206 4.170 0.003 0.000 0.268 15 I C -0.834 175.285 176.117 0.003 0.000 1.267 15 I CA -0.025 61.278 61.300 0.003 0.000 1.472 15 I CB -2.257 35.745 38.000 0.003 0.000 1.089 15 I HN -0.317 7.835 8.210 0.004 0.061 0.468 16 P HA 0.242 4.664 4.420 0.002 0.000 0.272 16 P C -1.244 176.057 177.300 0.002 0.000 1.240 16 P CA 0.026 63.127 63.100 0.002 0.000 0.791 16 P CB 0.603 32.304 31.700 0.003 0.000 0.978 17 K N -1.873 118.528 120.400 0.002 0.000 4.707 17 K HA 0.183 4.504 4.320 0.002 0.000 0.607 17 K C -0.891 175.710 176.600 0.002 0.000 1.184 17 K CA 0.246 56.534 56.287 0.002 0.000 0.964 17 K CB 0.521 33.022 32.500 0.002 0.000 1.183 17 K HN 0.631 8.882 8.250 0.002 0.000 0.495 18 G N 0.468 109.269 108.800 0.001 0.000 3.394 18 G HA2 0.450 4.411 3.960 0.001 0.000 0.132 18 G HA3 0.450 4.411 3.960 0.001 0.000 0.132 18 G C -0.277 174.624 174.900 0.001 0.000 1.220 18 G CA 0.948 46.049 45.100 0.001 0.000 1.421 18 G HN 0.976 9.266 8.290 0.001 0.000 0.711 19 G N -0.015 108.785 108.800 0.001 0.000 2.954 19 G HA2 0.125 4.085 3.960 0.001 0.000 0.672 19 G HA3 0.125 4.085 3.960 0.001 0.000 0.672 19 G C -0.450 174.450 174.900 0.001 0.000 1.598 19 G CA 0.968 46.069 45.100 0.001 0.000 1.063 19 G HN 1.223 9.514 8.290 0.001 0.000 0.584 20 R N 0.985 121.486 120.500 0.001 0.000 2.944 20 R HA -0.104 4.236 4.340 0.001 0.000 0.284 20 R C 0.496 176.796 176.300 0.001 0.000 0.752 20 R CA 0.602 56.702 56.100 0.001 0.000 0.889 20 R CB -1.426 28.874 30.300 0.001 0.000 1.548 20 R HN 0.453 8.723 8.270 0.001 0.000 0.397 21 M N 4.133 123.733 119.600 0.001 0.000 2.398 21 M HA 0.034 4.515 4.480 0.001 0.000 0.261 21 M C 0.260 176.561 176.300 0.001 0.000 1.125 21 M CA 0.303 55.603 55.300 0.001 0.000 1.183 21 M CB -0.295 32.306 32.600 0.001 0.000 1.322 21 M HN 0.129 8.419 8.290 0.001 0.000 0.467 22 L N 1.635 122.858 121.223 0.001 0.000 3.671 22 L HA -0.097 4.243 4.340 0.000 0.000 0.609 22 L C -1.670 175.200 176.870 0.000 0.000 1.251 22 L CA -0.264 54.576 54.840 0.000 0.000 0.934 22 L CB -0.219 41.841 42.059 0.000 0.000 1.496 22 L HN -0.189 8.041 8.230 0.001 0.000 0.854 23 P HA 0.282 4.702 4.420 0.000 0.000 0.211 23 P C -0.872 176.428 177.300 0.000 0.000 1.856 23 P CA -0.596 62.505 63.100 0.000 0.000 0.962 23 P CB -0.868 30.833 31.700 0.000 0.000 1.785 24 Q N -0.658 119.142 119.800 0.000 0.000 2.360 24 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 24 Q C 0.897 176.897 176.000 0.000 0.000 0.915 24 Q CA 0.502 56.305 55.803 0.000 0.000 0.943 24 Q CB -0.681 28.057 28.738 0.000 0.000 1.064 24 Q HN -0.284 7.919 8.270 0.000 0.067 0.511 25 L N 1.825 123.048 121.223 0.000 0.000 1.924 25 L HA -0.305 4.035 4.340 0.000 0.000 0.222 25 L C 1.672 178.543 176.870 0.000 0.000 1.081 25 L CA 2.496 57.337 54.840 0.000 0.000 0.780 25 L CB -1.345 40.714 42.059 0.000 0.000 0.891 25 L HN -0.075 8.096 8.230 0.000 0.059 0.434 26 V N -2.715 117.199 119.914 0.000 0.000 2.439 26 V HA -0.414 3.706 4.120 0.000 0.000 0.253 26 V C 2.678 178.772 176.094 0.000 0.000 1.074 26 V CA 3.744 66.044 62.300 0.000 0.000 1.076 26 V CB -0.663 31.160 31.823 0.000 0.000 0.664 26 V HN 0.255 8.446 8.190 0.000 0.000 0.461 27 C N 0.665 119.965 119.300 0.000 0.000 2.504 27 C HA -0.333 4.127 4.460 0.000 0.000 0.285 27 C C 1.213 176.203 174.990 0.000 0.000 1.225 27 C CA 3.121 62.140 59.018 0.000 0.000 1.755 27 C CB -0.950 26.790 27.740 0.000 0.000 2.065 27 C HN -0.177 8.023 8.230 0.000 0.030 0.452 28 R N -0.842 119.658 120.500 0.000 0.000 2.317 28 R HA 0.032 4.373 4.340 0.000 0.000 0.208 28 R C 1.421 177.722 176.300 0.000 0.000 0.914 28 R CA -0.083 56.017 56.100 0.000 0.000 1.060 28 R CB -0.301 29.999 30.300 0.000 0.000 1.015 28 R HN -0.748 7.522 8.270 0.000 0.000 0.498 29 L N -1.886 119.337 121.223 0.000 0.000 2.298 29 L HA 0.011 4.351 4.340 0.000 0.000 0.209 29 L C 0.302 177.172 176.870 0.000 0.000 1.084 29 L CA 1.560 56.400 54.840 0.000 0.000 0.816 29 L CB 0.489 42.548 42.059 0.000 0.000 0.967 29 L HN 0.050 8.114 8.230 0.000 0.166 0.460 30 V N -1.176 118.738 119.914 0.000 0.000 2.325 30 V HA -0.058 4.062 4.120 0.000 0.000 0.229 30 V C 0.688 176.782 176.094 0.000 0.000 1.062 30 V CA 0.713 63.013 62.300 0.000 0.000 1.039 30 V CB 0.726 32.549 31.823 0.000 0.000 0.667 30 V HN -0.663 7.527 8.190 0.000 0.000 0.474 31 L N -1.467 119.756 121.223 0.000 0.000 4.061 31 L HA -0.370 3.970 4.340 0.000 0.000 0.466 31 L C 0.304 177.174 176.870 0.000 0.000 1.140 31 L CA 0.463 55.304 54.840 0.000 0.000 0.764 31 L CB -1.339 40.720 42.059 0.000 0.000 1.688 31 L HN 0.401 8.631 8.230 0.000 0.000 0.855 32 R N 0.455 120.955 120.500 0.000 0.000 2.061 32 R HA -0.195 4.145 4.340 0.000 0.000 0.230 32 R C 1.605 177.905 176.300 0.000 0.000 1.140 32 R CA 1.772 57.873 56.100 0.000 0.000 0.940 32 R CB 0.156 30.456 30.300 0.000 0.000 0.839 32 R HN 0.044 8.305 8.270 0.000 0.009 0.429 33 C N -4.458 114.842 119.300 0.000 0.000 5.885 33 C HA -0.318 4.142 4.460 0.000 0.000 0.328 33 C C -0.088 174.902 174.990 0.000 0.000 2.429 33 C CA 1.185 60.203 59.018 0.000 0.000 2.193 33 C CB -1.244 26.496 27.740 0.000 0.000 3.232 33 C HN 0.393 8.623 8.230 0.000 0.000 0.264 34 S N 0.000 115.700 115.700 0.000 0.000 2.498 34 S HA 0.000 4.470 4.470 0.000 0.000 0.327 34 S CA 0.000 58.200 58.200 0.000 0.000 1.107 34 S CB 0.000 63.200 63.200 0.000 0.000 0.593 34 S HN 0.000 8.165 8.310 0.000 0.145 0.517