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 1niy_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcLGFGKGcN PSNDQccKSS NLVcSRKHRW cKYEI 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 4.355 4.350 0.008 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 c N 3.543 122.147 118.600 0.008 0.000 3.226 2 c HA 0.293 4.935 4.570 0.006 -0.068 0.365 2 c C -1.335 172.762 174.090 0.011 0.000 1.027 2 c CA 0.104 56.438 56.329 0.008 0.000 1.319 2 c CB -0.777 41.737 42.510 0.007 0.000 1.718 2 c HN 0.411 8.646 8.230 0.009 0.000 0.554 3 L N 5.955 127.185 121.223 0.012 0.000 2.357 3 L HA 0.284 4.631 4.340 0.012 0.000 0.273 3 L C 0.176 177.055 176.870 0.014 0.000 1.080 3 L CA -0.663 54.184 54.840 0.012 0.000 0.803 3 L CB 2.167 44.233 42.059 0.012 0.000 1.174 3 L HN -0.075 8.110 8.230 0.011 0.052 0.443 4 G N 0.212 109.019 108.800 0.012 0.000 2.684 4 G HA2 -0.204 3.786 3.960 0.051 0.000 0.255 4 G HA3 -0.204 3.770 3.960 0.023 0.000 0.255 4 G C -1.418 173.497 174.900 0.026 0.000 1.219 4 G CA -0.842 44.276 45.100 0.030 0.000 0.901 4 G HN 0.035 8.329 8.290 0.008 0.000 0.548 5 F N 0.893 120.778 119.950 -0.109 0.000 2.543 5 F HA -0.341 4.042 4.527 -0.240 0.000 0.375 5 F C 0.334 175.941 175.800 -0.320 0.000 1.075 5 F CA 0.191 58.065 58.000 -0.209 0.000 1.225 5 F CB 0.374 39.286 39.000 -0.147 0.000 1.099 5 F HN -0.197 8.223 8.300 0.200 0.000 0.561 6 G N 7.748 115.777 108.800 -1.285 0.000 2.204 6 G HA2 -0.395 2.185 3.960 -2.300 0.000 0.244 6 G HA3 -0.395 2.786 3.960 -1.298 0.000 0.244 6 G C -1.660 173.057 174.900 -0.305 0.000 1.062 6 G CA 0.153 44.459 45.100 -1.323 0.000 0.798 6 G HN 0.471 7.995 8.290 -1.088 0.113 0.496 7 K N -0.007 120.285 120.400 -0.181 0.000 2.221 7 K HA 0.216 4.557 4.320 0.035 0.000 0.258 7 K C -0.047 176.628 176.600 0.125 0.000 0.944 7 K CA -2.331 53.963 56.287 0.011 0.000 0.823 7 K CB 2.295 34.784 32.500 -0.018 0.000 1.113 7 K HN -0.809 7.265 8.250 -0.292 0.000 0.431 8 G N 2.417 111.302 108.800 0.141 0.000 2.248 8 G HA2 -0.196 4.043 3.960 0.211 0.000 0.260 8 G HA3 -0.196 3.827 3.960 0.105 0.000 0.260 8 G C -0.796 174.169 174.900 0.107 0.000 1.214 8 G CA 0.534 45.721 45.100 0.145 0.000 0.979 8 G HN 0.170 8.527 8.290 0.111 0.000 0.454 9 c N 1.427 120.103 118.600 0.126 0.000 3.285 9 c HA 0.456 5.065 4.570 0.065 0.000 0.320 9 c C -1.931 172.209 174.090 0.083 0.000 1.411 9 c CA -2.449 53.932 56.329 0.087 0.000 1.429 9 c CB 3.416 45.974 42.510 0.081 0.000 1.812 9 c HN 0.278 8.503 8.230 0.175 0.110 0.454 10 N N -0.285 118.452 118.700 0.061 0.000 2.419 10 N HA 0.341 5.113 4.740 0.054 0.000 0.277 10 N C -0.529 175.014 175.510 0.055 0.000 1.006 10 N CA -3.439 49.643 53.050 0.052 0.000 0.923 10 N CB 1.678 40.187 38.487 0.036 0.000 1.140 10 N HN 0.152 8.563 8.380 0.052 0.000 0.488 11 P HA 0.113 4.574 4.420 0.068 0.000 0.222 11 P C -0.049 177.276 177.300 0.041 0.000 1.153 11 P CA 1.539 64.675 63.100 0.060 0.000 0.798 11 P CB 0.437 32.177 31.700 0.067 0.000 0.796 12 S N -0.334 115.386 115.700 0.033 0.000 2.371 12 S HA -0.144 4.339 4.470 0.023 0.000 0.224 12 S C 1.090 175.703 174.600 0.021 0.000 1.029 12 S CA 2.279 60.493 58.200 0.024 0.000 0.978 12 S CB 0.087 63.299 63.200 0.020 0.000 0.833 12 S HN -0.173 8.132 8.310 0.034 0.025 0.466 13 N N -1.796 116.918 118.700 0.023 0.000 2.336 13 N HA -0.016 4.733 4.740 0.015 0.000 0.177 13 N C -0.959 174.563 175.510 0.020 0.000 1.018 13 N CA 0.545 53.606 53.050 0.019 0.000 0.878 13 N CB 0.712 39.211 38.487 0.019 0.000 0.997 13 N HN -0.625 7.771 8.380 0.026 0.000 0.433 14 D N -2.717 117.699 120.400 0.027 0.000 4.621 14 D HA -0.310 4.410 4.640 0.036 -0.059 0.241 14 D C -0.922 175.390 176.300 0.020 0.000 1.065 14 D CA 1.435 55.451 54.000 0.026 0.000 1.247 14 D CB -0.836 39.976 40.800 0.020 0.000 0.793 14 D HN 0.135 8.417 8.370 0.032 0.107 0.391 15 Q N -0.559 119.255 119.800 0.024 0.000 2.155 15 Q HA 0.214 4.913 4.340 0.013 -0.351 0.220 15 Q C -0.969 175.040 176.000 0.015 0.000 0.819 15 Q CA -0.800 55.013 55.803 0.018 0.000 1.032 15 Q CB 0.917 29.668 28.738 0.021 0.000 1.151 15 Q HN -0.033 8.256 8.270 0.032 0.000 0.487 16 c N -1.676 116.932 118.600 0.013 0.000 2.649 16 c HA -0.040 4.535 4.570 0.009 0.000 0.377 16 c C 0.673 174.763 174.090 -0.001 0.000 1.321 16 c CA 1.037 57.369 56.329 0.006 0.000 2.368 16 c CB 0.109 42.620 42.510 0.001 0.000 2.597 16 c HN -0.253 7.925 8.230 0.016 0.061 0.678 17 c N 3.092 121.692 118.600 0.000 0.000 2.499 17 c HA 0.013 4.581 4.570 -0.003 0.000 0.386 17 c C 1.004 175.081 174.090 -0.021 0.000 1.293 17 c CA 0.563 56.890 56.329 -0.004 0.000 1.884 17 c CB 0.266 42.780 42.510 0.007 0.000 2.509 17 c HN 0.222 8.456 8.230 0.007 0.000 0.566 18 K N 7.214 127.599 120.400 -0.025 0.000 2.155 18 K HA -0.241 4.043 4.320 -0.059 0.000 0.203 18 K C 1.898 178.471 176.600 -0.046 0.000 1.052 18 K CA 3.234 59.495 56.287 -0.043 0.000 0.948 18 K CB 0.049 32.530 32.500 -0.032 0.000 0.728 18 K HN 0.589 8.829 8.250 -0.017 0.000 0.448 19 S N 0.104 115.788 115.700 -0.026 0.000 2.399 19 S HA -0.173 4.284 4.470 -0.021 0.000 0.231 19 S C 0.915 175.507 174.600 -0.014 0.000 1.022 19 S CA 2.527 60.716 58.200 -0.018 0.000 0.983 19 S CB -0.096 63.100 63.200 -0.006 0.000 0.803 19 S HN 0.328 8.609 8.310 -0.018 0.017 0.480 20 S N -0.815 114.880 115.700 -0.010 0.000 2.614 20 S HA 0.031 4.540 4.470 0.065 0.000 0.230 20 S C -1.649 172.912 174.600 -0.064 0.000 0.952 20 S CA 0.036 58.253 58.200 0.029 0.000 0.949 20 S CB 0.058 63.291 63.200 0.056 0.000 0.786 20 S HN -0.548 7.736 8.310 -0.013 0.018 0.478 21 N N -1.238 117.352 118.700 -0.184 0.000 2.714 21 N HA -0.478 4.087 4.740 -0.291 0.000 0.253 21 N C -1.948 173.298 175.510 -0.439 0.000 1.024 21 N CA 1.183 53.984 53.050 -0.416 0.000 0.726 21 N CB -1.929 36.080 38.487 -0.795 0.000 0.908 21 N HN -0.289 7.828 8.380 -0.117 0.193 0.542 22 L N -2.861 118.248 121.223 -0.190 0.000 2.322 22 L HA 0.694 5.173 4.340 -0.102 -0.201 0.281 22 L C -0.879 175.951 176.870 -0.065 0.000 1.014 22 L CA -1.087 53.697 54.840 -0.093 0.000 0.815 22 L CB 2.607 44.664 42.059 -0.003 0.000 1.247 22 L HN -0.558 7.592 8.230 -0.132 0.000 0.421 23 V N -4.231 115.659 119.914 -0.040 0.000 2.789 23 V HA 0.522 4.637 4.120 -0.008 0.000 0.311 23 V C -1.194 174.927 176.094 0.045 0.000 1.073 23 V CA -3.652 58.645 62.300 -0.004 0.000 0.921 23 V CB 2.494 34.310 31.823 -0.012 0.000 1.009 23 V HN 0.355 8.525 8.190 -0.034 0.000 0.426 24 c N 6.572 125.210 118.600 0.063 0.000 2.627 24 c HA 0.118 4.895 4.570 0.141 -0.122 0.404 24 c C 0.629 174.816 174.090 0.161 0.000 1.340 24 c CA 0.576 56.975 56.329 0.117 0.000 1.758 24 c CB -2.376 40.187 42.510 0.089 0.000 2.501 24 c HN 0.002 8.495 8.230 0.043 -0.237 0.588 25 S N 4.847 120.712 115.700 0.275 0.000 2.617 25 S HA 0.147 4.743 4.470 0.211 0.000 0.269 25 S C 0.749 175.466 174.600 0.195 0.000 1.292 25 S CA -0.165 58.201 58.200 0.277 0.000 1.010 25 S CB 1.680 65.162 63.200 0.470 0.000 0.944 25 S HN 0.550 8.986 8.310 0.389 0.107 0.536 26 R N 2.625 123.209 120.500 0.140 0.000 2.105 26 R HA -0.044 4.335 4.340 0.066 0.000 0.214 26 R C 1.286 177.602 176.300 0.025 0.000 1.091 26 R CA 2.710 58.853 56.100 0.072 0.000 1.007 26 R CB -0.066 30.266 30.300 0.054 0.000 0.912 26 R HN 0.448 8.809 8.270 0.151 0.000 0.450 27 K N -2.476 117.935 120.400 0.017 0.000 2.062 27 K HA -0.145 4.093 4.320 -0.137 0.000 0.205 27 K C 1.203 177.605 176.600 -0.330 0.000 1.051 27 K CA 2.057 58.255 56.287 -0.148 0.000 0.941 27 K CB -0.157 32.248 32.500 -0.158 0.000 0.719 27 K HN -0.102 8.202 8.250 0.091 0.000 0.440 28 H N -3.713 115.266 119.070 -0.153 0.000 2.547 28 H HA 0.063 4.335 4.556 -0.472 0.000 0.272 28 H C -1.123 174.045 175.328 -0.267 0.000 0.971 28 H CA 0.038 55.826 56.048 -0.433 0.000 1.245 28 H CB 0.471 29.730 29.762 -0.839 0.000 1.440 28 H HN -0.259 8.115 8.280 0.157 0.000 0.540 29 R N -2.001 118.547 120.500 0.079 0.000 3.416 29 R HA -0.337 4.253 4.340 0.136 -0.168 0.263 29 R C -2.046 174.416 176.300 0.271 0.000 1.053 29 R CA 0.732 56.908 56.100 0.128 0.000 0.705 29 R CB -1.343 28.977 30.300 0.033 0.000 1.124 29 R HN -0.123 8.129 8.270 0.116 0.087 0.444 30 W N -6.392 114.945 121.300 0.061 0.000 3.003 30 W HA 0.632 5.533 4.660 0.013 -0.233 0.362 30 W C -2.037 174.499 176.519 0.028 0.000 1.213 30 W CA -4.154 53.204 57.345 0.023 0.000 1.157 30 W CB 0.385 29.842 29.460 -0.005 0.000 1.493 30 W HN -0.813 7.777 8.180 0.693 0.006 0.589 31 c N 2.171 120.677 118.600 -0.156 0.000 2.566 31 c HA 0.185 4.870 4.570 -0.059 -0.151 0.393 31 c C -0.439 173.350 174.090 -0.502 0.000 1.309 31 c CA 0.788 56.983 56.329 -0.223 0.000 1.801 31 c CB -2.008 40.425 42.510 -0.129 0.000 2.493 31 c HN 0.387 8.630 8.230 -0.113 -0.081 0.575 32 K N 5.511 125.810 120.400 -0.168 0.000 2.267 32 K HA 0.382 4.710 4.320 0.013 0.000 0.246 32 K C -2.319 174.362 176.600 0.136 0.000 0.954 32 K CA -1.581 54.719 56.287 0.023 0.000 0.824 32 K CB 4.425 37.015 32.500 0.149 0.000 1.167 32 K HN 0.672 8.782 8.250 -0.040 0.115 0.431 33 Y N 4.494 124.800 120.300 0.010 0.000 2.328 33 Y HA 0.573 5.266 4.550 -0.148 -0.232 0.337 33 Y C -0.389 175.452 175.900 -0.098 0.000 1.008 33 Y CA -0.902 57.086 58.100 -0.187 0.000 1.129 33 Y CB 1.260 39.384 38.460 -0.560 0.000 1.185 33 Y HN 0.312 8.828 8.280 0.393 0.000 0.476 34 E N 7.312 127.395 120.200 -0.195 0.000 2.180 34 E HA 0.072 4.440 4.350 0.030 0.000 0.283 34 E C -1.044 175.601 176.600 0.075 0.000 1.061 34 E CA 0.168 56.543 56.400 -0.042 0.000 0.861 34 E CB 0.178 29.807 29.700 -0.119 0.000 1.056 34 E HN 0.429 8.479 8.360 -0.517 0.000 0.407 35 I N 0.000 120.648 120.570 0.130 0.000 0.000 35 I HA 0.000 4.271 4.170 0.168 0.000 0.000 35 I CA 0.000 61.375 61.300 0.126 0.000 0.000 35 I CB 0.000 38.060 38.000 0.099 0.000 0.000 35 I HN 0.000 8.274 8.210 0.106 0.000 0.000