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 1lu8_3_A DATA FIRST_RESID 1 DATA SEQUENCE GcLEFWWKcN PNDDKccRPK LKcSKLFKLc NFSF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 c N 0.569 119.180 118.600 0.019 0.000 2.934 2 c HA -0.025 4.632 4.570 0.043 -0.061 0.289 2 c C -0.281 173.829 174.090 0.033 0.000 1.390 2 c CA -1.568 54.776 56.329 0.026 0.000 1.947 2 c CB 0.401 42.911 42.510 -0.001 0.000 2.186 2 c HN 0.116 8.350 8.230 0.007 0.000 0.702 3 L N -0.990 120.261 121.223 0.046 0.000 2.650 3 L HA 0.021 4.497 4.340 0.227 0.000 0.145 3 L C -0.067 176.537 176.870 -0.442 0.000 1.710 3 L CA -0.339 54.533 54.840 0.053 0.000 3.000 3 L CB 0.537 42.797 42.059 0.336 0.000 3.029 3 L HN -0.084 8.175 8.230 0.049 0.000 0.800 4 E N -2.749 116.993 120.200 -0.764 0.000 2.586 4 E HA 0.039 4.062 4.350 -0.544 0.000 0.232 4 E C 1.355 177.843 176.600 -0.188 0.000 0.854 4 E CA -0.770 55.176 56.400 -0.757 0.000 0.938 4 E CB 2.691 31.414 29.700 -1.629 0.000 1.518 4 E HN -0.256 7.797 8.360 -0.511 0.000 0.400 5 F N 0.517 120.376 119.950 -0.152 0.000 2.811 5 F HA -0.012 4.576 4.527 0.101 0.000 0.301 5 F C -1.735 174.270 175.800 0.342 0.000 1.151 5 F CA 0.890 58.950 58.000 0.101 0.000 1.412 5 F CB 0.856 39.921 39.000 0.109 0.000 1.113 5 F HN 0.299 8.675 8.300 0.127 0.000 0.579 6 W N -1.877 119.331 121.300 -0.153 0.000 0.632 6 W HA 0.153 4.911 4.660 -0.258 -0.253 0.306 6 W C -2.067 174.630 176.519 0.296 0.000 0.837 6 W CA -1.789 55.495 57.345 -0.101 0.000 1.336 6 W CB 0.342 29.780 29.460 -0.036 0.000 1.176 6 W HN -0.625 7.562 8.180 0.140 0.077 0.502 7 W N 0.901 122.111 121.300 -0.150 0.000 2.578 7 W HA 0.275 4.814 4.660 -0.201 0.000 0.364 7 W C -0.583 175.776 176.519 -0.266 0.000 1.144 7 W CA -2.195 55.039 57.345 -0.185 0.000 1.242 7 W CB 1.913 31.341 29.460 -0.052 0.000 1.382 7 W HN -0.791 7.499 8.180 0.183 0.000 0.625 8 K N -1.431 118.931 120.400 -0.063 0.000 2.606 8 K HA -0.041 4.377 4.320 -0.186 -0.210 0.279 8 K C -0.162 176.402 176.600 -0.058 0.000 0.961 8 K CA 1.125 57.342 56.287 -0.116 0.000 1.002 8 K CB -0.614 31.822 32.500 -0.107 0.000 0.871 8 K HN 0.089 8.264 8.250 -0.124 0.000 0.508 9 c N -2.906 115.646 118.600 -0.080 0.000 3.241 9 c HA 0.156 4.717 4.570 -0.016 0.000 0.312 9 c C -2.770 171.297 174.090 -0.038 0.000 1.350 9 c CA -1.388 54.914 56.329 -0.045 0.000 1.415 9 c CB 2.708 45.181 42.510 -0.062 0.000 1.770 9 c HN 0.017 8.185 8.230 -0.104 0.000 0.466 10 N N -1.039 117.647 118.700 -0.022 0.000 2.478 10 N HA 0.326 5.051 4.740 -0.024 0.000 0.291 10 N C -2.202 173.300 175.510 -0.013 0.000 1.090 10 N CA -1.572 51.467 53.050 -0.019 0.000 0.911 10 N CB 2.566 41.044 38.487 -0.016 0.000 1.546 10 N HN 0.047 8.418 8.380 -0.014 0.000 0.500 11 P HA -0.013 4.403 4.420 -0.007 0.000 0.228 11 P C -0.902 176.393 177.300 -0.008 0.000 1.151 11 P CA 1.857 64.951 63.100 -0.009 0.000 0.770 11 P CB -0.029 31.665 31.700 -0.010 0.000 0.786 12 N N -3.527 115.168 118.700 -0.008 0.000 2.368 12 N HA -0.101 4.635 4.740 -0.006 0.000 0.178 12 N C -0.666 174.841 175.510 -0.005 0.000 1.021 12 N CA 0.970 54.016 53.050 -0.007 0.000 0.875 12 N CB 0.603 39.085 38.487 -0.008 0.000 1.020 12 N HN -0.450 7.851 8.380 -0.010 0.072 0.433 13 D N -1.776 118.621 120.400 -0.005 0.000 3.078 13 D HA 0.031 4.670 4.640 -0.001 0.000 0.363 13 D C -1.698 174.603 176.300 0.001 0.000 1.391 13 D CA -0.732 53.267 54.000 -0.002 0.000 0.754 13 D CB -0.138 40.661 40.800 -0.002 0.000 1.238 13 D HN -0.482 7.884 8.370 -0.007 0.000 0.500 14 D N -0.047 120.353 120.400 -0.001 0.000 2.474 14 D HA -0.222 4.460 4.640 0.001 -0.041 0.232 14 D C -0.711 175.596 176.300 0.012 0.000 1.177 14 D CA 1.338 55.339 54.000 0.003 0.000 0.876 14 D CB 1.618 42.418 40.800 -0.001 0.000 1.208 14 D HN -0.005 8.363 8.370 -0.003 0.000 0.464 15 K N 2.131 122.546 120.400 0.024 0.000 2.440 15 K HA 0.193 4.529 4.320 0.026 0.000 0.207 15 K C -0.370 176.256 176.600 0.043 0.000 1.112 15 K CA -0.531 55.778 56.287 0.037 0.000 1.036 15 K CB 1.135 33.668 32.500 0.054 0.000 0.935 15 K HN 0.348 8.614 8.250 0.027 0.000 0.564 16 c N -0.719 117.904 118.600 0.039 0.000 2.641 16 c HA -0.240 4.355 4.570 0.042 0.000 0.412 16 c C 0.540 174.631 174.090 0.003 0.000 1.312 16 c CA 1.079 57.425 56.329 0.028 0.000 1.838 16 c CB -1.011 41.510 42.510 0.018 0.000 2.682 16 c HN -0.456 7.945 8.230 0.033 -0.151 0.627 17 c N 7.220 125.813 118.600 -0.013 0.000 2.674 17 c HA -0.097 4.464 4.570 -0.016 0.000 0.405 17 c C 0.989 175.061 174.090 -0.030 0.000 1.285 17 c CA 0.875 57.191 56.329 -0.022 0.000 1.845 17 c CB -0.160 42.333 42.510 -0.029 0.000 2.689 17 c HN 0.498 8.714 8.230 -0.024 0.000 0.643 18 R N 0.368 120.848 120.500 -0.033 0.000 2.696 18 R HA 0.306 4.615 4.340 -0.052 0.000 0.355 18 R C -1.240 175.021 176.300 -0.064 0.000 1.138 18 R CA -1.398 54.675 56.100 -0.045 0.000 1.059 18 R CB -1.251 29.032 30.300 -0.028 0.000 1.380 18 R HN 0.148 8.402 8.270 -0.027 0.000 0.578 19 P HA 0.002 4.385 4.420 -0.062 0.000 0.224 19 P C -0.323 176.882 177.300 -0.160 0.000 1.157 19 P CA 0.674 63.721 63.100 -0.088 0.000 0.799 19 P CB 0.504 32.164 31.700 -0.066 0.000 0.809 20 K N -5.228 115.020 120.400 -0.254 0.000 3.315 20 K HA 0.114 4.255 4.320 -0.298 0.000 0.118 20 K C -2.439 173.803 176.600 -0.596 0.000 0.918 20 K CA 0.480 56.492 56.287 -0.458 0.000 0.998 20 K CB 0.403 32.495 32.500 -0.681 0.000 0.629 20 K HN 0.111 8.211 8.250 -0.209 0.025 0.354 21 L N -2.130 118.923 121.223 -0.282 0.000 2.283 21 L HA 0.620 4.974 4.340 -0.145 -0.101 0.259 21 L C -1.393 175.448 176.870 -0.048 0.000 1.027 21 L CA -1.422 53.334 54.840 -0.141 0.000 0.828 21 L CB 4.116 46.141 42.059 -0.057 0.000 1.380 21 L HN -0.564 7.550 8.230 -0.193 0.000 0.425 22 K N -2.248 118.159 120.400 0.011 0.000 2.569 22 K HA 0.278 4.600 4.320 0.003 0.000 0.259 22 K C -1.575 175.047 176.600 0.037 0.000 0.932 22 K CA -1.254 55.044 56.287 0.019 0.000 0.833 22 K CB 4.290 36.805 32.500 0.025 0.000 1.340 22 K HN 0.235 8.395 8.250 0.045 0.117 0.429 23 c N 3.880 122.489 118.600 0.015 0.000 2.522 23 c HA -0.293 4.347 4.570 -0.024 -0.084 0.394 23 c C -0.639 173.470 174.090 0.032 0.000 1.359 23 c CA 1.957 58.286 56.329 0.000 0.000 1.667 23 c CB -0.593 41.910 42.510 -0.012 0.000 2.595 23 c HN 0.374 8.700 8.230 0.006 -0.093 0.604 24 S N 4.776 120.491 115.700 0.026 0.000 2.707 24 S HA 0.294 4.822 4.470 0.098 0.000 0.303 24 S C -0.541 174.087 174.600 0.047 0.000 1.132 24 S CA -0.945 57.317 58.200 0.104 0.000 1.046 24 S CB 2.210 65.605 63.200 0.326 0.000 1.004 24 S HN 0.727 8.897 8.310 -0.050 0.110 0.483 25 K N 6.227 126.643 120.400 0.026 0.000 2.211 25 K HA -0.270 4.037 4.320 -0.023 0.000 0.203 25 K C 0.413 176.991 176.600 -0.036 0.000 1.050 25 K CA 2.162 58.442 56.287 -0.012 0.000 0.945 25 K CB -0.551 31.937 32.500 -0.021 0.000 0.732 25 K HN 0.439 8.707 8.250 0.030 0.000 0.451 26 L N -2.377 118.836 121.223 -0.017 0.000 2.103 26 L HA -0.253 3.929 4.340 -0.264 0.000 0.215 26 L C 0.843 177.438 176.870 -0.459 0.000 1.080 26 L CA 2.526 57.249 54.840 -0.195 0.000 0.764 26 L CB -0.463 41.594 42.059 -0.003 0.000 0.890 26 L HN -0.379 7.848 8.230 0.045 0.030 0.435 27 F N -7.335 112.710 119.950 0.157 0.000 2.960 27 F HA 0.096 4.675 4.527 0.086 0.000 0.345 27 F C -0.939 174.788 175.800 -0.122 0.000 1.147 27 F CA -0.881 57.169 58.000 0.083 0.000 1.099 27 F CB 1.940 41.136 39.000 0.327 0.000 1.219 27 F HN -0.768 7.645 8.300 0.209 0.012 0.525 28 K N -4.201 116.190 120.400 -0.015 0.000 3.423 28 K HA -0.334 3.944 4.320 -0.081 -0.006 0.306 28 K C -2.076 174.361 176.600 -0.272 0.000 1.331 28 K CA 1.055 57.277 56.287 -0.107 0.000 0.905 28 K CB -2.710 29.755 32.500 -0.059 0.000 1.332 28 K HN 0.287 8.420 8.250 0.007 0.121 0.473 29 L N -4.171 116.719 121.223 -0.555 0.000 2.271 29 L HA 0.706 4.826 4.340 -0.503 -0.082 0.265 29 L C -0.121 176.443 176.870 -0.510 0.000 1.013 29 L CA -3.109 51.230 54.840 -0.834 0.000 0.820 29 L CB 3.042 43.834 42.059 -2.110 0.000 1.352 29 L HN -0.672 7.202 8.230 -0.535 0.035 0.443 30 c N -2.169 116.272 118.600 -0.265 0.000 2.369 30 c HA 0.330 5.021 4.570 -0.007 -0.126 0.358 30 c C -0.430 173.735 174.090 0.125 0.000 1.274 30 c CA -1.832 54.481 56.329 -0.026 0.000 1.935 30 c CB -0.470 42.035 42.510 -0.007 0.000 2.431 30 c HN 0.404 8.473 8.230 -0.255 0.007 0.545 31 N N 4.086 122.897 118.700 0.185 0.000 3.084 31 N HA 0.408 5.212 4.740 -0.114 -0.133 0.336 31 N C -0.481 175.146 175.510 0.194 0.000 1.391 31 N CA -1.414 51.724 53.050 0.146 0.000 0.712 31 N CB 2.798 41.456 38.487 0.284 0.000 1.248 31 N HN 0.246 8.629 8.380 0.158 0.092 0.545 32 F N -0.978 119.024 119.950 0.086 0.000 2.139 32 F HA 0.271 5.002 4.527 0.142 -0.118 0.273 32 F C 0.800 176.681 175.800 0.136 0.000 1.058 32 F CA 0.527 58.612 58.000 0.141 0.000 1.149 32 F CB 2.099 41.207 39.000 0.180 0.000 1.739 32 F HN 0.148 8.701 8.300 0.421 0.000 0.536 33 S N -1.588 114.203 115.700 0.152 0.000 2.383 33 S HA 0.090 4.624 4.470 0.105 0.000 0.227 33 S C -1.949 172.832 174.600 0.302 0.000 1.261 33 S CA -0.866 57.411 58.200 0.128 0.000 1.262 33 S CB 0.199 63.381 63.200 -0.030 0.000 0.992 33 S HN 0.019 8.376 8.310 0.079 0.000 0.491 34 F N 0.000 120.055 119.950 0.175 0.000 2.286 34 F HA 0.000 4.604 4.527 0.128 0.000 0.279 34 F CA 0.000 58.084 58.000 0.140 0.000 1.383 34 F CB 0.000 39.097 39.000 0.162 0.000 1.145 34 F HN 0.000 8.526 8.300 0.471 0.057 0.574