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 1s6x_7_A DATA FIRST_RESID 1 DATA SEQUENCE EcGKFMWKcK NSNDccKDLV cSSRWKWcVL ASPF 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 E HA 0.000 4.360 4.350 0.016 0.000 0.291 1 E C 0.000 176.620 176.600 0.034 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.724 29.700 0.039 0.000 0.812 2 c N -1.732 116.860 118.600 -0.014 0.000 2.566 2 c HA 0.625 5.335 4.570 0.023 -0.126 0.401 2 c C -0.572 173.473 174.090 -0.076 0.000 2.232 2 c CA -1.391 54.920 56.329 -0.029 0.000 1.808 2 c CB 1.036 43.501 42.510 -0.075 0.000 2.068 2 c HN 0.217 8.418 8.230 -0.048 0.000 0.441 3 G N -0.799 107.913 108.800 -0.146 0.000 2.682 3 G HA2 0.171 3.613 3.960 -0.863 0.000 0.300 3 G HA3 0.171 4.293 3.960 0.270 0.000 0.300 3 G C -2.240 172.260 174.900 -0.667 0.000 1.391 3 G CA -0.278 44.633 45.100 -0.315 0.000 0.990 3 G HN -0.122 8.087 8.290 -0.102 0.020 0.501 4 K N 2.207 121.613 120.400 -1.657 0.000 2.138 4 K HA -0.043 3.986 4.320 -0.484 0.000 0.251 4 K C -0.317 176.135 176.600 -0.247 0.000 1.015 4 K CA -1.242 54.550 56.287 -0.827 0.000 0.917 4 K CB 1.622 33.596 32.500 -0.875 0.000 1.021 4 K HN 0.043 6.052 8.250 -3.734 0.000 0.485 5 F N 2.066 121.881 119.950 -0.224 0.000 2.613 5 F HA -0.353 4.329 4.527 -0.157 -0.249 0.373 5 F C 0.082 175.711 175.800 -0.284 0.000 1.085 5 F CA 2.337 60.198 58.000 -0.232 0.000 1.309 5 F CB 0.388 39.216 39.000 -0.286 0.000 0.986 5 F HN 0.040 8.369 8.300 0.048 0.000 0.592 6 M N -4.631 114.130 119.600 -1.399 0.000 2.961 6 M HA -0.461 3.054 4.480 -1.609 0.000 0.198 6 M C -1.183 175.095 176.300 -0.038 0.000 0.610 6 M CA 2.102 56.743 55.300 -1.099 0.000 0.755 6 M CB -1.678 30.327 32.600 -0.991 0.000 2.707 6 M HN -0.253 6.917 8.290 -1.866 0.000 0.299 7 W N 0.719 121.917 121.300 -0.169 0.000 2.311 7 W HA -0.028 4.614 4.660 -0.029 0.000 0.310 7 W C -0.005 176.549 176.519 0.059 0.000 1.274 7 W CA -0.807 56.522 57.345 -0.027 0.000 1.215 7 W CB -0.036 29.411 29.460 -0.022 0.000 1.227 7 W HN -0.066 8.185 8.180 0.253 0.081 0.523 8 K N 3.132 123.621 120.400 0.149 0.000 2.561 8 K HA -0.194 4.215 4.320 0.150 0.000 0.280 8 K C -0.879 175.820 176.600 0.165 0.000 0.975 8 K CA 1.134 57.500 56.287 0.132 0.000 1.024 8 K CB -0.173 32.352 32.500 0.041 0.000 0.883 8 K HN 0.242 8.490 8.250 -0.004 0.000 0.496 9 c N 0.472 119.156 118.600 0.140 0.000 3.213 9 c HA 0.395 5.048 4.570 0.137 0.000 0.319 9 c C -0.825 173.316 174.090 0.086 0.000 1.386 9 c CA -2.055 54.351 56.329 0.128 0.000 1.494 9 c CB 3.081 45.678 42.510 0.146 0.000 1.905 9 c HN 0.455 8.759 8.230 0.124 0.000 0.456 10 K N 0.147 120.592 120.400 0.075 0.000 2.365 10 K HA -0.092 4.255 4.320 0.046 0.000 0.195 10 K C -0.370 176.259 176.600 0.048 0.000 1.079 10 K CA 1.650 57.969 56.287 0.053 0.000 0.979 10 K CB 0.378 32.907 32.500 0.049 0.000 0.929 10 K HN 0.080 8.380 8.250 0.083 0.000 0.523 11 N N -5.939 112.795 118.700 0.057 0.000 2.450 11 N HA -0.058 4.711 4.740 0.050 0.000 0.332 11 N C -1.741 173.806 175.510 0.061 0.000 0.928 11 N CA 1.411 54.492 53.050 0.052 0.000 1.332 11 N CB 0.703 39.214 38.487 0.039 0.000 2.342 11 N HN 0.004 8.424 8.380 0.068 0.000 1.119 12 S N -5.404 110.335 115.700 0.064 0.000 2.081 12 S HA -0.048 4.541 4.470 0.079 -0.071 0.143 12 S C -0.886 173.749 174.600 0.058 0.000 0.663 12 S CA 1.418 59.658 58.200 0.066 0.000 1.716 12 S CB -0.040 63.193 63.200 0.055 0.000 1.038 12 S HN -0.027 8.320 8.310 0.063 0.000 0.444 13 N N 1.846 120.577 118.700 0.052 0.000 2.449 13 N HA -0.054 4.710 4.740 0.040 0.000 0.191 13 N C -0.022 175.520 175.510 0.054 0.000 1.161 13 N CA 1.407 54.484 53.050 0.046 0.000 0.863 13 N CB -0.276 38.234 38.487 0.039 0.000 0.980 13 N HN 0.088 8.499 8.380 0.051 0.000 0.458 14 D N -3.732 116.709 120.400 0.069 0.000 2.479 14 D HA 0.249 4.937 4.640 0.080 0.000 0.216 14 D C -0.459 175.894 176.300 0.090 0.000 1.110 14 D CA 0.276 54.329 54.000 0.088 0.000 0.841 14 D CB 1.176 42.041 40.800 0.108 0.000 1.040 14 D HN -0.079 8.233 8.370 0.073 0.102 0.505 15 c N -1.702 116.946 118.600 0.078 0.000 2.422 15 c HA 0.078 4.686 4.570 0.064 0.000 0.364 15 c C 0.399 174.498 174.090 0.016 0.000 1.251 15 c CA 0.284 56.650 56.329 0.062 0.000 2.441 15 c CB 0.197 42.762 42.510 0.091 0.000 2.393 15 c HN -0.729 7.548 8.230 0.078 0.000 0.606 16 c N 1.420 120.007 118.600 -0.022 0.000 2.396 16 c HA 0.168 4.715 4.570 -0.038 0.000 0.359 16 c C -1.038 173.050 174.090 -0.004 0.000 1.307 16 c CA -0.120 56.186 56.329 -0.039 0.000 2.392 16 c CB 1.698 44.149 42.510 -0.097 0.000 2.245 16 c HN 0.328 8.539 8.230 -0.032 0.000 0.615 17 K N 1.285 121.684 120.400 -0.003 0.000 2.494 17 K HA -0.293 4.037 4.320 0.017 0.000 0.273 17 K C -0.106 176.511 176.600 0.029 0.000 0.970 17 K CA 2.257 58.553 56.287 0.015 0.000 0.963 17 K CB 0.329 32.838 32.500 0.015 0.000 0.913 17 K HN 0.299 8.540 8.250 -0.015 0.000 0.502 18 D N -3.875 116.545 120.400 0.033 0.000 2.983 18 D HA -0.287 4.372 4.640 0.031 0.000 0.225 18 D C -1.322 175.011 176.300 0.055 0.000 1.174 18 D CA 1.979 56.004 54.000 0.043 0.000 0.831 18 D CB -0.809 40.032 40.800 0.068 0.000 1.104 18 D HN 0.336 8.722 8.370 0.025 0.000 0.421 19 L N -3.193 118.066 121.223 0.060 0.000 2.482 19 L HA 0.802 5.554 4.340 0.117 -0.342 0.263 19 L C -2.026 174.905 176.870 0.101 0.000 0.957 19 L CA -0.986 53.910 54.840 0.093 0.000 0.836 19 L CB 4.191 46.296 42.059 0.076 0.000 1.324 19 L HN -0.720 7.497 8.230 0.049 0.042 0.406 20 V N -2.041 117.956 119.914 0.138 0.000 2.971 20 V HA 0.442 4.625 4.120 0.105 0.000 0.309 20 V C -1.411 174.782 176.094 0.165 0.000 1.130 20 V CA -2.821 59.556 62.300 0.128 0.000 0.964 20 V CB 3.804 35.693 31.823 0.110 0.000 1.029 20 V HN 0.295 8.589 8.190 0.173 0.000 0.427 21 c N 4.972 123.657 118.600 0.142 0.000 2.597 21 c HA -0.157 4.523 4.570 0.183 0.000 0.412 21 c C -0.378 173.802 174.090 0.150 0.000 1.348 21 c CA 1.888 58.307 56.329 0.149 0.000 1.769 21 c CB -1.341 41.233 42.510 0.107 0.000 2.641 21 c HN 0.548 8.848 8.230 0.116 0.000 0.612 22 S N 4.447 120.237 115.700 0.149 0.000 2.776 22 S HA 0.250 4.792 4.470 0.121 0.000 0.284 22 S C -0.271 174.328 174.600 -0.002 0.000 1.160 22 S CA -0.451 57.829 58.200 0.133 0.000 1.051 22 S CB 2.641 66.037 63.200 0.327 0.000 1.037 22 S HN 0.013 8.324 8.310 0.147 0.086 0.485 23 S N 7.023 122.702 115.700 -0.035 0.000 2.447 23 S HA -0.254 4.159 4.470 -0.095 0.000 0.233 23 S C 1.091 175.572 174.600 -0.199 0.000 1.006 23 S CA 2.573 60.713 58.200 -0.100 0.000 0.957 23 S CB 0.123 63.281 63.200 -0.070 0.000 0.773 23 S HN 0.555 8.863 8.310 -0.003 0.000 0.507 24 R N -0.163 120.189 120.500 -0.247 0.000 2.093 24 R HA -0.156 3.943 4.340 -0.402 0.000 0.224 24 R C 0.637 176.516 176.300 -0.702 0.000 1.101 24 R CA 2.165 57.979 56.100 -0.477 0.000 0.979 24 R CB 0.052 30.023 30.300 -0.547 0.000 0.877 24 R HN 0.051 8.191 8.270 -0.155 0.037 0.441 25 W N -3.988 117.075 121.300 -0.396 0.000 3.077 25 W HA 0.050 4.291 4.660 -0.697 0.000 0.266 25 W C -0.938 174.638 176.519 -1.572 0.000 1.300 25 W CA -0.600 56.233 57.345 -0.854 0.000 1.586 25 W CB 0.498 29.645 29.460 -0.521 0.000 1.103 25 W HN -0.453 7.517 8.180 -0.215 0.082 0.652 26 K N -4.757 115.238 120.400 -0.674 0.000 3.291 26 K HA -0.367 3.804 4.320 -0.248 0.000 0.290 26 K C -2.110 174.360 176.600 -0.217 0.000 1.235 26 K CA 1.298 57.308 56.287 -0.461 0.000 0.848 26 K CB -2.108 30.091 32.500 -0.502 0.000 1.295 26 K HN 0.358 8.127 8.250 -0.411 0.234 0.497 27 W N -8.581 112.735 121.300 0.027 0.000 2.988 27 W HA 0.214 4.878 4.660 0.007 0.000 0.379 27 W C -1.448 175.062 176.519 -0.016 0.000 1.002 27 W CA -2.317 55.009 57.345 -0.032 0.000 1.053 27 W CB 0.530 29.894 29.460 -0.160 0.000 1.492 27 W HN -0.655 7.343 8.180 -0.269 0.020 0.554 28 c N 2.162 120.997 118.600 0.392 0.000 2.638 28 c HA -0.019 4.771 4.570 0.267 -0.060 0.410 28 c C 0.280 174.613 174.090 0.406 0.000 1.404 28 c CA 2.001 58.509 56.329 0.299 0.000 1.651 28 c CB -2.316 40.312 42.510 0.197 0.000 2.495 28 c HN 0.124 8.559 8.230 0.343 0.000 0.606 29 V N 0.918 121.096 119.914 0.440 0.000 2.769 29 V HA 0.487 5.244 4.120 1.060 0.000 0.312 29 V C -1.370 174.919 176.094 0.325 0.000 1.058 29 V CA -2.603 60.045 62.300 0.579 0.000 0.952 29 V CB 2.773 34.850 31.823 0.423 0.000 1.019 29 V HN 1.000 9.277 8.190 0.338 0.117 0.445 30 L N 2.142 123.468 121.223 0.173 0.000 2.742 30 L HA -0.170 4.312 4.340 0.040 -0.119 0.275 30 L C 0.942 177.838 176.870 0.043 0.000 1.141 30 L CA 0.684 55.534 54.840 0.016 0.000 0.987 30 L CB -1.882 40.080 42.059 -0.160 0.000 1.319 30 L HN 0.439 8.741 8.230 0.119 0.000 0.478 31 A N 7.659 130.518 122.820 0.065 0.000 2.929 31 A HA 0.126 4.485 4.320 0.066 0.000 0.279 31 A C -1.296 176.305 177.584 0.029 0.000 1.418 31 A CA -0.215 51.857 52.037 0.058 0.000 1.035 31 A CB -0.580 18.461 19.000 0.069 0.000 1.047 31 A HN 0.897 9.029 8.150 0.074 0.062 0.609 32 S N -1.120 114.590 115.700 0.017 0.000 2.596 32 S HA 0.129 4.587 4.470 -0.020 0.000 0.305 32 S C -2.745 171.856 174.600 0.001 0.000 1.086 32 S CA -0.700 57.496 58.200 -0.007 0.000 0.909 32 S CB 1.769 64.959 63.200 -0.016 0.000 1.106 32 S HN -0.891 7.328 8.310 0.015 0.100 0.450 33 P HA 0.338 4.765 4.420 0.011 0.000 0.271 33 P C -1.485 175.833 177.300 0.030 0.000 1.380 33 P CA -0.005 63.096 63.100 0.002 0.000 0.992 33 P CB -0.612 31.079 31.700 -0.015 0.000 1.230 34 F N 0.000 119.915 119.950 -0.058 0.000 2.286 34 F HA 0.000 4.501 4.527 -0.043 0.000 0.279 34 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 34 F CB 0.000 38.964 39.000 -0.061 0.000 1.145 34 F HN 0.000 8.410 8.300 0.183 0.000 0.574