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 1rmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcSKKWEYcI VPILGFVYcc PGLIcGPFVc V 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 A HA 0.000 4.331 4.320 0.019 0.000 0.244 1 A C 0.000 177.318 177.584 -0.443 0.000 1.274 1 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 c N -0.181 118.298 118.600 -0.202 0.000 2.435 2 c HA 0.891 5.483 4.570 -0.485 -0.313 0.375 2 c C 0.505 174.498 174.090 -0.162 0.000 1.281 2 c CA -3.583 52.620 56.329 -0.209 0.000 1.963 2 c CB -0.265 42.270 42.510 0.042 0.000 2.490 2 c HN 0.230 8.434 8.230 -0.043 0.000 0.557 3 S N 5.069 120.656 115.700 -0.189 0.000 2.565 3 S HA 0.166 4.687 4.470 -0.096 -0.109 0.276 3 S C 0.195 174.757 174.600 -0.063 0.000 1.326 3 S CA 0.712 58.842 58.200 -0.118 0.000 1.045 3 S CB 1.127 64.240 63.200 -0.144 0.000 0.918 3 S HN 0.140 8.181 8.310 -0.252 0.118 0.505 4 K N 4.191 124.578 120.400 -0.023 0.000 2.202 4 K HA 0.078 4.394 4.320 -0.006 0.000 0.264 4 K C 1.163 177.747 176.600 -0.027 0.000 1.010 4 K CA -0.255 56.033 56.287 0.002 0.000 0.940 4 K CB 0.734 33.266 32.500 0.053 0.000 0.983 4 K HN 0.734 9.473 8.250 -0.009 -0.494 0.475 5 K N 3.715 124.069 120.400 -0.076 0.000 1.980 5 K HA -0.328 3.830 4.320 -0.270 0.000 0.223 5 K C 0.587 177.023 176.600 -0.274 0.000 1.052 5 K CA 3.556 59.676 56.287 -0.278 0.000 0.974 5 K CB -0.031 32.178 32.500 -0.485 0.000 0.734 5 K HN 0.542 8.769 8.250 -0.038 0.000 0.447 6 W N -4.431 116.884 121.300 0.025 0.000 3.430 6 W HA 0.139 4.824 4.660 0.042 0.000 0.383 6 W C -0.145 176.405 176.519 0.053 0.000 1.129 6 W CA -0.411 56.956 57.345 0.037 0.000 1.805 6 W CB -1.670 27.807 29.460 0.028 0.000 0.966 6 W HN 0.184 8.427 8.180 0.106 0.000 0.797 7 E N -0.017 120.289 120.200 0.177 0.000 3.310 7 E HA -0.040 4.421 4.350 0.185 0.000 0.423 7 E C -1.704 175.032 176.600 0.226 0.000 0.353 7 E CA -0.371 56.130 56.400 0.169 0.000 2.521 7 E CB 1.554 31.319 29.700 0.108 0.000 2.229 7 E HN -0.968 7.220 8.360 0.082 0.221 0.443 8 Y N -1.823 118.495 120.300 0.029 0.000 2.433 8 Y HA 0.235 5.031 4.550 0.060 -0.210 0.337 8 Y C -2.349 173.536 175.900 -0.025 0.000 1.026 8 Y CA -1.189 56.928 58.100 0.029 0.000 1.037 8 Y CB 2.335 40.820 38.460 0.042 0.000 1.245 8 Y HN -0.269 8.109 8.280 0.164 0.000 0.443 9 c N 7.224 125.452 118.600 -0.621 0.000 3.050 9 c HA 0.318 4.466 4.570 -0.704 0.000 0.416 9 c C -2.648 171.055 174.090 -0.645 0.000 0.994 9 c CA -0.138 55.826 56.329 -0.609 0.000 1.222 9 c CB 1.847 44.174 42.510 -0.305 0.000 1.612 9 c HN -0.095 7.714 8.230 -0.474 0.136 0.550 10 I N 6.376 126.520 120.570 -0.711 0.000 2.460 10 I HA 0.372 4.098 4.170 -0.740 0.000 0.298 10 I C -2.107 173.817 176.117 -0.321 0.000 0.989 10 I CA -1.045 59.855 61.300 -0.667 0.000 1.173 10 I CB 3.483 40.989 38.000 -0.823 0.000 1.338 10 I HN 0.212 8.012 8.210 -0.682 0.000 0.456 11 V N 3.876 123.645 119.914 -0.241 0.000 2.326 11 V HA 0.537 4.727 4.120 0.117 0.000 0.254 11 V C -2.492 173.646 176.094 0.073 0.000 1.022 11 V CA -4.988 57.272 62.300 -0.067 0.000 1.074 11 V CB -1.708 29.937 31.823 -0.296 0.000 1.305 11 V HN 0.152 8.160 8.190 -0.302 0.000 0.506 12 P HA 0.157 4.606 4.420 0.049 0.000 0.271 12 P C -0.066 177.317 177.300 0.138 0.000 1.216 12 P CA -0.740 62.404 63.100 0.073 0.000 0.771 12 P CB 0.686 32.398 31.700 0.019 0.000 0.864 13 I N -0.576 120.054 120.570 0.101 0.000 2.734 13 I HA -0.031 4.233 4.170 0.157 0.000 0.301 13 I C -0.925 175.208 176.117 0.027 0.000 1.127 13 I CA 1.285 62.641 61.300 0.092 0.000 2.292 13 I CB -1.907 36.134 38.000 0.069 0.000 1.590 13 I HN 0.125 8.380 8.210 0.076 0.000 1.053 14 L N 3.099 124.310 121.223 -0.020 0.000 3.003 14 L HA 0.386 4.686 4.340 -0.067 0.000 0.335 14 L C -1.083 175.689 176.870 -0.164 0.000 1.038 14 L CA 0.440 55.237 54.840 -0.071 0.000 1.555 14 L CB 2.170 44.207 42.059 -0.038 0.000 2.586 14 L HN 0.534 8.694 8.230 -0.014 0.062 0.563 15 G N -0.533 108.144 108.800 -0.206 0.000 2.658 15 G HA2 -0.024 3.588 3.960 -0.580 0.000 0.301 15 G HA3 -0.024 3.807 3.960 -0.215 0.000 0.301 15 G C -2.695 172.072 174.900 -0.221 0.000 1.481 15 G CA 0.292 45.190 45.100 -0.336 0.000 0.931 15 G HN -0.495 7.733 8.290 -0.104 0.000 0.573 16 F N 0.438 120.366 119.950 -0.036 0.000 2.685 16 F HA 0.555 5.023 4.527 -0.099 0.000 0.315 16 F C -1.861 173.921 175.800 -0.029 0.000 1.126 16 F CA -2.287 55.675 58.000 -0.065 0.000 0.950 16 F CB 1.484 40.437 39.000 -0.079 0.000 1.360 16 F HN -0.205 7.592 8.300 -0.838 0.000 0.469 17 V N -0.676 119.375 119.914 0.229 0.000 3.709 17 V HA 0.304 4.497 4.120 0.122 0.000 0.276 17 V C -1.137 175.092 176.094 0.225 0.000 0.967 17 V CA -1.185 61.176 62.300 0.101 0.000 0.944 17 V CB 0.432 32.177 31.823 -0.130 0.000 1.243 17 V HN 0.219 8.486 8.190 0.127 0.000 0.413 18 Y N -6.281 114.039 120.300 0.033 0.000 2.479 18 Y HA 0.341 4.882 4.550 -0.015 0.000 0.338 18 Y C -1.382 174.503 175.900 -0.026 0.000 1.055 18 Y CA -1.654 56.452 58.100 0.010 0.000 1.023 18 Y CB 0.801 39.287 38.460 0.044 0.000 1.287 18 Y HN -0.016 7.991 8.280 -0.455 0.000 0.447 19 c N 1.287 119.915 118.600 0.047 0.000 2.470 19 c HA 0.179 4.936 4.570 -0.082 -0.236 0.350 19 c C 0.788 174.925 174.090 0.079 0.000 1.341 19 c CA 0.085 56.407 56.329 -0.011 0.000 2.440 19 c CB 0.931 43.413 42.510 -0.048 0.000 2.295 19 c HN 0.354 8.622 8.230 0.063 0.000 0.645 20 c N 2.643 121.263 118.600 0.034 0.000 2.689 20 c HA 0.089 4.722 4.570 0.104 0.000 0.409 20 c C -1.874 172.242 174.090 0.044 0.000 1.293 20 c CA -1.065 55.298 56.329 0.057 0.000 2.136 20 c CB -1.014 41.514 42.510 0.030 0.000 2.719 20 c HN 0.235 8.461 8.230 -0.006 0.000 0.644 21 P HA -0.225 4.208 4.420 0.021 0.000 0.257 21 P C 0.133 177.437 177.300 0.007 0.000 1.189 21 P CA 2.002 65.116 63.100 0.023 0.000 0.780 21 P CB -0.499 31.213 31.700 0.020 0.000 0.772 22 G N 2.270 111.068 108.800 -0.004 0.000 2.481 22 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.200 22 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.200 22 G C -1.233 173.646 174.900 -0.035 0.000 1.012 22 G CA -0.324 44.766 45.100 -0.016 0.000 0.676 22 G HN 0.104 8.392 8.290 -0.004 0.000 0.488 23 L N 1.214 122.413 121.223 -0.040 0.000 2.331 23 L HA 0.379 4.789 4.340 -0.092 -0.125 0.275 23 L C -0.653 176.172 176.870 -0.075 0.000 1.022 23 L CA -0.827 53.968 54.840 -0.075 0.000 0.812 23 L CB 2.420 44.427 42.059 -0.088 0.000 1.257 23 L HN -0.056 8.099 8.230 -0.023 0.061 0.435 24 I N -5.011 115.495 120.570 -0.107 0.000 2.582 24 I HA 0.479 4.591 4.170 -0.097 0.000 0.292 24 I C -1.086 174.944 176.117 -0.146 0.000 1.066 24 I CA -2.982 58.249 61.300 -0.114 0.000 1.053 24 I CB 2.418 40.352 38.000 -0.111 0.000 1.241 24 I HN 0.892 9.024 8.210 -0.129 0.000 0.421 25 c N 5.346 123.848 118.600 -0.163 0.000 2.679 25 c HA 0.152 4.771 4.570 -0.167 -0.149 0.417 25 c C 0.764 174.751 174.090 -0.172 0.000 1.302 25 c CA 1.342 57.561 56.329 -0.183 0.000 1.973 25 c CB -0.401 41.974 42.510 -0.225 0.000 2.715 25 c HN 0.677 8.811 8.230 -0.160 0.000 0.628 26 G N 1.177 109.897 108.800 -0.133 0.000 3.321 26 G HA2 0.326 4.228 3.960 -0.096 0.000 0.169 26 G HA3 0.326 4.243 3.960 -0.072 0.000 0.169 26 G C -2.987 171.914 174.900 0.001 0.000 1.153 26 G CA 0.574 45.626 45.100 -0.080 0.000 1.007 26 G HN 0.908 9.014 8.290 -0.127 0.108 0.668 27 P HA 0.147 4.739 4.420 0.287 0.000 0.238 27 P C -1.342 176.190 177.300 0.388 0.000 1.729 27 P CA -0.337 62.891 63.100 0.214 0.000 1.055 27 P CB -1.730 30.040 31.700 0.117 0.000 1.980 28 F N -4.804 115.142 119.950 -0.005 0.000 2.988 28 F HA -0.491 4.129 4.527 -0.093 -0.149 0.287 28 F C -0.946 174.897 175.800 0.072 0.000 0.781 28 F CA 1.672 59.696 58.000 0.040 0.000 1.221 28 F CB -1.763 37.366 39.000 0.214 0.000 1.392 28 F HN 0.524 8.903 8.300 0.225 0.056 0.425 29 V N -9.814 110.168 119.914 0.113 0.000 3.087 29 V HA 0.349 4.523 4.120 0.089 0.000 0.312 29 V C -2.430 173.621 176.094 -0.071 0.000 1.482 29 V CA -2.086 60.248 62.300 0.058 0.000 1.015 29 V CB 3.235 35.118 31.823 0.099 0.000 1.055 29 V HN -0.848 7.336 8.190 0.065 0.044 0.478 30 c N -1.298 117.224 118.600 -0.130 0.000 2.889 30 c HA 0.746 5.340 4.570 -0.171 -0.127 0.307 30 c C -1.654 172.238 174.090 -0.330 0.000 1.251 30 c CA -2.042 54.169 56.329 -0.198 0.000 1.593 30 c CB 2.220 44.626 42.510 -0.173 0.000 2.104 30 c HN 0.061 8.216 8.230 -0.124 0.000 0.476 31 V N 0.000 119.737 119.914 -0.294 0.000 2.409 31 V HA 0.000 3.778 4.120 -0.570 0.000 0.244 31 V CA 0.000 62.087 62.300 -0.356 0.000 1.235 31 V CB 0.000 31.666 31.823 -0.261 0.000 1.184 31 V HN 0.000 7.949 8.190 -0.219 0.110 0.556