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 2plh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccRSTLGR NcYNLcRARG AQKLcAGVcR cKISSGLScP KGFPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.557 176.600 -0.071 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 2 S N 1.690 117.323 115.700 -0.112 0.000 2.439 2 S HA 0.459 4.930 4.470 0.002 0.000 0.282 2 S C -0.044 174.437 174.600 -0.198 0.000 1.170 2 S CA -0.498 57.549 58.200 -0.255 0.000 1.054 2 S CB -0.141 62.709 63.200 -0.584 0.000 0.956 2 S HN 0.495 nan 8.310 nan 0.000 0.490 3 c N 3.989 122.518 118.600 -0.118 0.000 2.379 3 c HA 0.735 5.306 4.570 0.002 0.000 0.323 3 c C 0.227 174.430 174.090 0.189 0.000 1.262 3 c CA -0.847 55.499 56.329 0.029 0.000 1.581 3 c CB -0.406 42.136 42.510 0.052 0.000 2.221 3 c HN 0.988 nan 8.230 nan 0.000 0.497 4 c N 2.070 120.734 118.600 0.108 0.000 2.561 4 c HA 0.471 5.042 4.570 0.002 0.000 0.319 4 c C 1.811 175.819 174.090 -0.137 0.000 1.198 4 c CA -0.768 55.567 56.329 0.011 0.000 1.665 4 c CB 1.428 43.911 42.510 -0.045 0.000 2.258 4 c HN 1.017 nan 8.230 nan 0.000 0.493 5 R N 0.903 121.192 120.500 -0.352 0.000 2.096 5 R HA -0.030 4.311 4.340 0.002 0.000 0.235 5 R C 0.799 176.978 176.300 -0.202 0.000 1.127 5 R CA 1.571 57.416 56.100 -0.425 0.000 0.968 5 R CB 0.054 30.079 30.300 -0.459 0.000 0.861 5 R HN 0.932 nan 8.270 nan 0.000 0.440 6 S N -2.823 112.801 115.700 -0.127 0.000 2.671 6 S HA 0.136 4.607 4.470 0.002 0.000 0.277 6 S C 0.768 175.345 174.600 -0.040 0.000 1.165 6 S CA -0.370 57.786 58.200 -0.073 0.000 0.822 6 S CB 1.491 64.652 63.200 -0.065 0.000 1.150 6 S HN 0.159 nan 8.310 nan 0.000 0.479 7 T N -0.883 113.657 114.554 -0.024 0.000 2.867 7 T HA -0.054 4.297 4.350 0.002 0.000 0.268 7 T C 1.669 176.370 174.700 0.003 0.000 1.057 7 T CA 1.197 63.293 62.100 -0.007 0.000 1.136 7 T CB -0.580 68.286 68.868 -0.005 0.000 0.874 7 T HN 0.362 nan 8.240 nan 0.000 0.466 8 L N 2.020 123.240 121.223 -0.004 0.000 2.083 8 L HA 0.242 4.583 4.340 0.002 0.000 0.209 8 L C 2.803 179.683 176.870 0.017 0.000 1.083 8 L CA 1.830 56.673 54.840 0.004 0.000 0.752 8 L CB -1.135 40.922 42.059 -0.004 0.000 0.899 8 L HN 0.473 nan 8.230 nan 0.000 0.433 9 G N -1.528 107.275 108.800 0.006 0.000 2.443 9 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 9 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 9 G C 1.748 176.692 174.900 0.072 0.000 1.131 9 G CA 0.798 45.913 45.100 0.025 0.000 0.775 9 G HN 0.293 nan 8.290 nan 0.000 0.547 10 R N 0.930 121.462 120.500 0.052 0.000 2.062 10 R HA 0.063 4.404 4.340 0.002 0.000 0.226 10 R C 2.264 178.637 176.300 0.122 0.000 1.125 10 R CA 1.441 57.590 56.100 0.080 0.000 0.966 10 R CB -0.824 29.499 30.300 0.038 0.000 0.861 10 R HN 0.240 nan 8.270 nan 0.000 0.433 11 N N 0.185 118.930 118.700 0.075 0.000 2.013 11 N HA -0.224 4.517 4.740 0.002 0.000 0.195 11 N C 1.883 177.434 175.510 0.069 0.000 1.051 11 N CA 1.762 54.848 53.050 0.060 0.000 0.851 11 N CB -1.169 37.339 38.487 0.035 0.000 1.044 11 N HN 0.396 nan 8.380 nan 0.000 0.422 12 c N 0.018 118.657 118.600 0.066 0.000 2.396 12 c HA -0.203 4.368 4.570 0.002 0.000 0.277 12 c C 2.559 176.693 174.090 0.074 0.000 1.231 12 c CA 0.902 57.265 56.329 0.058 0.000 1.775 12 c CB -1.499 41.046 42.510 0.058 0.000 2.036 12 c HN 0.527 nan 8.230 nan 0.000 0.484 13 Y N 1.764 122.070 120.300 0.011 0.000 2.243 13 Y HA 0.056 4.607 4.550 0.001 0.000 0.293 13 Y C 2.275 178.184 175.900 0.014 0.000 1.124 13 Y CA 2.127 60.236 58.100 0.016 0.000 1.159 13 Y CB -0.531 37.944 38.460 0.024 0.000 1.008 13 Y HN 0.316 nan 8.280 nan 0.000 0.527 14 N N 0.310 119.103 118.700 0.155 0.000 2.309 14 N HA -0.126 4.615 4.740 0.002 0.000 0.182 14 N C 1.620 177.114 175.510 -0.026 0.000 1.018 14 N CA 1.213 54.309 53.050 0.077 0.000 0.876 14 N CB -0.306 38.248 38.487 0.111 0.000 0.972 14 N HN 0.464 nan 8.380 nan 0.000 0.434 15 L N -0.462 120.743 121.223 -0.030 0.000 2.375 15 L HA 0.124 4.465 4.340 0.002 0.000 0.215 15 L C 2.203 179.029 176.870 -0.073 0.000 1.108 15 L CA 0.782 55.600 54.840 -0.038 0.000 0.830 15 L CB -0.290 41.763 42.059 -0.010 0.000 0.959 15 L HN 0.168 nan 8.230 nan 0.000 0.457 16 c N -0.399 118.125 118.600 -0.127 0.000 2.492 16 c HA 0.047 4.618 4.570 0.002 0.000 0.279 16 c C 2.758 176.737 174.090 -0.184 0.000 1.335 16 c CA -0.055 56.185 56.329 -0.148 0.000 1.734 16 c CB -0.815 41.597 42.510 -0.164 0.000 2.027 16 c HN 0.473 nan 8.230 nan 0.000 0.496 17 R N 1.226 121.563 120.500 -0.272 0.000 2.303 17 R HA -0.030 4.311 4.340 0.002 0.000 0.225 17 R C 2.168 178.397 176.300 -0.118 0.000 1.114 17 R CA 1.198 57.156 56.100 -0.237 0.000 1.007 17 R CB -0.950 29.184 30.300 -0.277 0.000 0.861 17 R HN 0.728 nan 8.270 nan 0.000 0.471 18 A N 1.005 123.770 122.820 -0.091 0.000 1.854 18 A HA -0.112 4.209 4.320 0.002 0.000 0.214 18 A C 2.057 179.613 177.584 -0.048 0.000 1.192 18 A CA 0.981 52.986 52.037 -0.053 0.000 0.611 18 A CB -0.033 18.943 19.000 -0.041 0.000 0.832 18 A HN 0.100 nan 8.150 nan 0.000 0.442 19 R N -0.635 119.833 120.500 -0.054 0.000 2.146 19 R HA 0.149 4.490 4.340 0.002 0.000 0.206 19 R C 1.150 177.421 176.300 -0.048 0.000 1.049 19 R CA 0.848 56.922 56.100 -0.044 0.000 1.029 19 R CB -0.866 29.411 30.300 -0.038 0.000 0.949 19 R HN 0.417 nan 8.270 nan 0.000 0.471 20 G N 0.291 109.049 108.800 -0.069 0.000 2.471 20 G HA2 0.593 4.554 3.960 0.002 0.000 0.332 20 G HA3 0.593 4.554 3.960 0.002 0.000 0.332 20 G C -0.560 174.294 174.900 -0.077 0.000 1.176 20 G CA -0.161 44.898 45.100 -0.067 0.000 0.949 20 G HN 0.270 nan 8.290 nan 0.000 0.488 21 A N -0.130 122.660 122.820 -0.050 0.000 2.310 21 A HA 0.326 4.647 4.320 0.002 0.000 0.260 21 A C 1.457 179.019 177.584 -0.036 0.000 1.112 21 A CA 0.054 52.072 52.037 -0.032 0.000 0.804 21 A CB 0.238 19.233 19.000 -0.009 0.000 1.081 21 A HN 0.749 nan 8.150 nan 0.000 0.499 22 Q N -0.327 119.478 119.800 0.009 0.000 1.993 22 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 22 Q C 1.903 177.971 176.000 0.114 0.000 0.984 22 Q CA 2.035 57.886 55.803 0.079 0.000 0.837 22 Q CB -0.221 28.575 28.738 0.096 0.000 0.902 22 Q HN 0.733 nan 8.270 nan 0.000 0.423 23 K N 0.384 120.828 120.400 0.072 0.000 2.097 23 K HA -0.143 4.179 4.320 0.002 0.000 0.205 23 K C 2.157 178.794 176.600 0.062 0.000 1.050 23 K CA 0.808 57.137 56.287 0.069 0.000 0.938 23 K CB -0.177 32.349 32.500 0.043 0.000 0.718 23 K HN 0.106 nan 8.250 nan 0.000 0.442 24 L N 0.640 121.884 121.223 0.034 0.000 2.017 24 L HA -0.187 4.154 4.340 0.002 0.000 0.208 24 L C 2.078 178.967 176.870 0.032 0.000 1.073 24 L CA 1.789 56.642 54.840 0.022 0.000 0.745 24 L CB -0.604 41.454 42.059 -0.000 0.000 0.894 24 L HN 0.102 nan 8.230 nan 0.000 0.432 25 c N 0.298 118.904 118.600 0.011 0.000 2.440 25 c HA -0.003 4.568 4.570 0.002 0.000 0.278 25 c C 3.085 177.296 174.090 0.201 0.000 1.295 25 c CA 0.496 56.821 56.329 -0.006 0.000 1.738 25 c CB -1.700 40.628 42.510 -0.304 0.000 1.987 25 c HN 0.770 nan 8.230 nan 0.000 0.492 26 A N 1.120 124.111 122.820 0.286 0.000 1.865 26 A HA -0.012 4.309 4.320 0.002 0.000 0.217 26 A C 2.424 180.119 177.584 0.186 0.000 1.191 26 A CA 2.294 54.509 52.037 0.297 0.000 0.623 26 A CB -1.353 17.773 19.000 0.209 0.000 0.826 26 A HN 0.544 nan 8.150 nan 0.000 0.444 27 G N -1.153 107.723 108.800 0.128 0.000 2.402 27 G HA2 -0.058 3.903 3.960 0.002 0.000 0.216 27 G HA3 -0.058 3.903 3.960 0.002 0.000 0.216 27 G C 1.530 176.478 174.900 0.080 0.000 1.162 27 G CA 1.113 46.268 45.100 0.092 0.000 0.777 27 G HN 0.326 nan 8.290 nan 0.000 0.539 28 V N 0.121 120.080 119.914 0.075 0.000 2.453 28 V HA -0.120 4.001 4.120 0.002 0.000 0.247 28 V C 2.644 178.777 176.094 0.066 0.000 1.048 28 V CA 1.668 64.002 62.300 0.056 0.000 1.049 28 V CB -0.066 31.779 31.823 0.036 0.000 0.672 28 V HN 0.494 nan 8.190 nan 0.000 0.457 29 c N -0.945 117.718 118.600 0.106 0.000 2.696 29 c HA 0.316 4.887 4.570 0.002 0.000 0.264 29 c C 1.281 175.421 174.090 0.084 0.000 1.288 29 c CA -0.509 55.885 56.329 0.108 0.000 1.717 29 c CB -1.078 41.538 42.510 0.176 0.000 1.893 29 c HN 0.662 nan 8.230 nan 0.000 0.577 30 R N -1.177 119.380 120.500 0.095 0.000 3.223 30 R HA -0.144 4.197 4.340 0.002 0.000 0.262 30 R C -0.698 175.661 176.300 0.098 0.000 1.052 30 R CA 0.231 56.376 56.100 0.076 0.000 0.700 30 R CB -2.661 27.641 30.300 0.003 0.000 1.217 30 R HN 0.521 nan 8.270 nan 0.000 0.408 31 c N 0.054 118.767 118.600 0.188 0.000 2.667 31 c HA 0.643 5.215 4.570 0.002 0.000 0.323 31 c C 0.447 174.688 174.090 0.250 0.000 1.214 31 c CA -0.811 55.653 56.329 0.226 0.000 1.721 31 c CB 2.057 44.560 42.510 -0.012 0.000 2.275 31 c HN 0.379 nan 8.230 nan 0.000 0.491 32 K N 0.974 121.476 120.400 0.171 0.000 2.328 32 K HA 0.740 5.061 4.320 0.002 0.000 0.246 32 K C -1.656 174.871 176.600 -0.122 0.000 0.955 32 K CA -0.486 55.738 56.287 -0.105 0.000 0.817 32 K CB 1.446 33.584 32.500 -0.604 0.000 1.208 32 K HN 0.632 nan 8.250 nan 0.000 0.432 33 I N 2.854 123.361 120.570 -0.106 0.000 2.390 33 I HA 0.095 4.266 4.170 0.002 0.000 0.283 33 I C 0.067 176.131 176.117 -0.088 0.000 1.016 33 I CA -0.277 60.978 61.300 -0.076 0.000 1.151 33 I CB 1.681 39.671 38.000 -0.016 0.000 1.293 33 I HN 0.569 nan 8.210 nan 0.000 0.458 34 S N 3.018 118.661 115.700 -0.094 0.000 2.693 34 S HA 0.428 4.899 4.470 0.002 0.000 0.276 34 S C 0.805 175.372 174.600 -0.054 0.000 1.192 34 S CA -0.665 57.483 58.200 -0.087 0.000 0.994 34 S CB 1.784 64.924 63.200 -0.101 0.000 1.012 34 S HN 0.491 nan 8.310 nan 0.000 0.550 35 S N 0.530 116.201 115.700 -0.048 0.000 2.404 35 S HA 0.257 4.728 4.470 0.002 0.000 0.223 35 S C 1.443 176.027 174.600 -0.028 0.000 1.040 35 S CA 0.303 58.483 58.200 -0.033 0.000 0.957 35 S CB -0.848 62.334 63.200 -0.030 0.000 0.826 35 S HN 0.980 nan 8.310 nan 0.000 0.491 36 G N 1.055 109.836 108.800 -0.032 0.000 2.527 36 G HA2 0.277 4.238 3.960 0.002 0.000 0.279 36 G HA3 0.277 4.238 3.960 0.002 0.000 0.279 36 G C 0.403 175.289 174.900 -0.023 0.000 1.374 36 G CA -0.209 44.876 45.100 -0.025 0.000 1.053 36 G HN 0.337 nan 8.290 nan 0.000 0.539 37 L N -0.684 120.528 121.223 -0.018 0.000 2.609 37 L HA 0.254 4.595 4.340 0.002 0.000 0.230 37 L C 1.448 178.309 176.870 -0.015 0.000 1.087 37 L CA 0.223 55.054 54.840 -0.014 0.000 0.874 37 L CB 0.381 42.434 42.059 -0.009 0.000 1.114 37 L HN 0.417 nan 8.230 nan 0.000 0.488 38 S N -0.556 115.134 115.700 -0.016 0.000 2.525 38 S HA 0.390 4.861 4.470 0.002 0.000 0.290 38 S C -0.340 174.248 174.600 -0.020 0.000 1.152 38 S CA -0.632 57.559 58.200 -0.014 0.000 1.072 38 S CB 1.243 64.436 63.200 -0.011 0.000 1.027 38 S HN 0.141 nan 8.310 nan 0.000 0.500 39 c N 5.827 124.420 118.600 -0.013 0.000 2.347 39 c HA 0.538 5.109 4.570 0.002 0.000 0.353 39 c C -1.857 172.237 174.090 0.007 0.000 1.273 39 c CA -1.082 55.242 56.329 -0.008 0.000 1.861 39 c CB 0.210 42.725 42.510 0.008 0.000 2.420 39 c HN 0.794 nan 8.230 nan 0.000 0.542 40 P HA -0.024 nan 4.420 nan 0.000 0.270 40 P C 0.781 178.124 177.300 0.071 0.000 1.216 40 P CA 0.122 63.233 63.100 0.018 0.000 0.788 40 P CB 0.505 32.190 31.700 -0.026 0.000 0.883 41 K N 0.924 121.363 120.400 0.066 0.000 2.217 41 K HA -0.061 4.260 4.320 0.002 0.000 0.202 41 K C 1.768 178.424 176.600 0.092 0.000 1.051 41 K CA 1.604 57.928 56.287 0.063 0.000 0.952 41 K CB -0.727 31.797 32.500 0.041 0.000 0.736 41 K HN 0.629 nan 8.250 nan 0.000 0.453 42 G N -0.135 108.765 108.800 0.167 0.000 2.712 42 G HA2 -0.000 3.961 3.960 0.002 0.000 0.212 42 G HA3 -0.000 3.961 3.960 0.002 0.000 0.212 42 G C 0.032 175.076 174.900 0.240 0.000 1.142 42 G CA -0.008 45.219 45.100 0.213 0.000 0.789 42 G HN 0.191 nan 8.290 nan 0.000 0.535 43 F N 0.552 120.487 119.950 -0.025 0.000 2.646 43 F HA 0.333 4.860 4.527 0.001 0.000 0.336 43 F C -1.780 173.997 175.800 -0.039 0.000 1.437 43 F CA -2.923 55.055 58.000 -0.035 0.000 1.142 43 F CB 2.068 41.041 39.000 -0.044 0.000 1.530 43 F HN -0.088 nan 8.300 nan 0.000 0.591 44 P HA -0.045 nan 4.420 nan 0.000 0.217 44 P C 0.441 177.756 177.300 0.025 0.000 1.154 44 P CA 0.966 64.094 63.100 0.047 0.000 0.841 44 P CB 0.780 32.495 31.700 0.025 0.000 0.790 45 K N 0.000 120.405 120.400 0.008 0.000 2.780 45 K HA 0.000 4.321 4.320 0.002 0.000 0.191 45 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 45 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543