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 2b5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKKcPGRcTL KcGKHERPTL PYNcGKYIcc VPVKVK 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 4.351 4.350 0.002 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 K N 2.797 123.200 120.400 0.005 0.000 2.205 2 K HA 0.238 4.563 4.320 0.008 0.000 0.279 2 K C -0.496 176.106 176.600 0.003 0.000 1.027 2 K CA -0.492 55.799 56.287 0.007 0.000 0.932 2 K CB 0.949 33.455 32.500 0.010 0.000 1.032 2 K HN 0.104 8.357 8.250 0.006 0.000 0.466 3 K N 4.566 124.968 120.400 0.003 0.000 2.385 3 K HA 0.154 4.475 4.320 0.000 0.000 0.229 3 K C -1.018 175.584 176.600 0.003 0.000 1.089 3 K CA -0.888 55.400 56.287 0.001 0.000 1.060 3 K CB -0.929 31.570 32.500 -0.001 0.000 1.698 3 K HN 0.259 8.511 8.250 0.003 0.000 0.469 4 c N 4.338 122.940 118.600 0.003 0.000 2.641 4 c HA 0.174 4.747 4.570 0.005 0.000 0.318 4 c C 0.122 174.213 174.090 0.002 0.000 1.490 4 c CA -1.382 54.949 56.329 0.003 0.000 2.260 4 c CB -1.988 40.523 42.510 0.001 0.000 2.103 4 c HN 0.177 8.408 8.230 0.002 0.000 0.641 5 P HA -0.055 4.364 4.420 -0.001 0.000 0.222 5 P C -0.960 176.342 177.300 0.002 0.000 1.153 5 P CA 0.560 63.661 63.100 0.000 0.000 0.798 5 P CB 0.682 32.382 31.700 -0.000 0.000 0.796 6 G N -1.338 107.465 108.800 0.006 0.000 2.814 6 G HA2 0.231 4.254 3.960 0.008 0.000 0.300 6 G HA3 0.231 4.198 3.960 0.011 0.000 0.300 6 G C -2.325 172.584 174.900 0.016 0.000 1.406 6 G CA -0.483 44.623 45.100 0.010 0.000 1.041 6 G HN -0.082 8.212 8.290 0.006 0.000 0.532 7 R N 4.348 124.860 120.500 0.021 0.000 2.515 7 R HA 0.205 4.757 4.340 0.036 -0.190 0.278 7 R C -2.303 174.027 176.300 0.051 0.000 1.107 7 R CA -0.322 55.797 56.100 0.031 0.000 0.945 7 R CB 2.117 32.429 30.300 0.020 0.000 1.219 7 R HN -0.337 7.945 8.270 0.020 0.000 0.434 8 c N 5.536 124.188 118.600 0.088 0.000 3.095 8 c HA 0.591 5.352 4.570 0.104 -0.129 0.472 8 c C -0.624 173.568 174.090 0.171 0.000 1.348 8 c CA -0.094 56.319 56.329 0.141 0.000 2.206 8 c CB 1.603 44.215 42.510 0.171 0.000 3.088 8 c HN 0.406 8.690 8.230 0.089 0.000 0.599 9 T N 0.383 115.017 114.554 0.132 0.000 3.397 9 T HA 0.048 4.363 4.350 -0.059 0.000 0.233 9 T C -0.508 174.196 174.700 0.007 0.000 0.969 9 T CA 2.810 64.890 62.100 -0.032 0.000 1.316 9 T CB 1.038 69.773 68.868 -0.222 0.000 1.175 9 T HN -0.085 8.251 8.240 0.160 0.000 0.381 10 L N -5.543 115.699 121.223 0.033 0.000 2.798 10 L HA 0.410 4.763 4.340 0.022 0.000 0.230 10 L C -1.245 175.657 176.870 0.052 0.000 1.868 10 L CA -1.893 52.967 54.840 0.033 0.000 2.126 10 L CB 0.245 42.317 42.059 0.021 0.000 2.569 10 L HN -0.712 7.555 8.230 0.061 0.000 0.592 11 K N -1.856 118.570 120.400 0.044 0.000 2.177 11 K HA 0.302 4.778 4.320 0.043 -0.130 0.238 11 K C 0.752 177.383 176.600 0.052 0.000 1.015 11 K CA -0.974 55.339 56.287 0.043 0.000 0.922 11 K CB 0.965 33.483 32.500 0.030 0.000 1.127 11 K HN -0.131 8.142 8.250 0.037 0.000 0.469 12 c N -1.631 116.998 118.600 0.048 0.000 2.705 12 c HA 0.489 5.480 4.570 0.066 -0.382 0.348 12 c C 1.118 175.242 174.090 0.057 0.000 1.386 12 c CA 1.374 57.737 56.329 0.056 0.000 2.361 12 c CB 0.343 42.884 42.510 0.052 0.000 2.486 12 c HN 0.416 8.671 8.230 0.042 0.000 0.728 13 G N -0.415 108.423 108.800 0.064 0.000 3.311 13 G HA2 0.196 4.183 3.960 0.046 0.000 0.130 13 G HA3 0.196 4.187 3.960 0.052 0.000 0.130 13 G C -0.742 174.193 174.900 0.059 0.000 1.323 13 G CA 0.998 46.131 45.100 0.055 0.000 1.262 13 G HN -0.118 8.216 8.290 0.073 0.000 0.678 14 K N 0.687 121.122 120.400 0.059 0.000 1.987 14 K HA -0.232 4.105 4.320 0.028 0.000 0.222 14 K C 0.137 176.806 176.600 0.115 0.000 1.029 14 K CA 1.734 58.052 56.287 0.052 0.000 1.011 14 K CB 0.319 32.832 32.500 0.022 0.000 0.769 14 K HN 0.121 8.406 8.250 0.058 0.000 0.444 15 H N 0.091 119.184 119.070 0.039 0.000 2.818 15 H HA 0.027 4.622 4.556 0.066 0.000 0.269 15 H C -1.374 174.068 175.328 0.190 0.000 1.277 15 H CA -1.480 54.627 56.048 0.099 0.000 1.290 15 H CB -0.533 29.251 29.762 0.037 0.000 1.479 15 H HN 0.041 8.375 8.280 0.157 0.040 0.507 16 E N 6.247 126.607 120.200 0.266 0.000 2.166 16 E HA -0.100 4.319 4.350 0.114 0.000 0.279 16 E C -0.491 176.126 176.600 0.028 0.000 1.095 16 E CA 0.593 57.066 56.400 0.122 0.000 0.888 16 E CB 0.367 30.121 29.700 0.091 0.000 1.041 16 E HN 0.024 8.548 8.360 0.274 0.000 0.414 17 R N 6.230 126.713 120.500 -0.029 0.000 2.707 17 R HA 0.419 4.656 4.340 -0.171 0.000 0.272 17 R C -2.880 173.322 176.300 -0.164 0.000 1.011 17 R CA -3.338 52.662 56.100 -0.166 0.000 0.893 17 R CB 3.030 33.090 30.300 -0.400 0.000 1.233 17 R HN -0.234 8.044 8.270 0.014 0.000 0.464 18 P HA 0.429 4.967 4.420 -0.089 -0.171 0.287 18 P C -0.232 176.976 177.300 -0.154 0.000 1.281 18 P CA -0.650 62.371 63.100 -0.132 0.000 0.781 18 P CB 0.459 32.096 31.700 -0.104 0.000 0.903 19 T N -0.735 113.754 114.554 -0.108 0.000 8.834 19 T HA -0.516 3.950 4.350 -0.052 -0.148 0.323 19 T C -0.894 173.747 174.700 -0.099 0.000 2.005 19 T CA 2.709 64.758 62.100 -0.085 0.000 3.227 19 T CB -0.976 67.849 68.868 -0.072 0.000 1.982 19 T HN 0.115 8.309 8.240 -0.077 0.000 0.952 20 L N 2.181 123.300 121.223 -0.173 0.000 2.331 20 L HA 0.240 4.532 4.340 -0.080 0.000 0.278 20 L C -1.518 175.330 176.870 -0.038 0.000 1.106 20 L CA -2.411 52.341 54.840 -0.147 0.000 0.824 20 L CB -0.222 41.614 42.059 -0.373 0.000 1.142 20 L HN -0.714 7.274 8.230 -0.254 0.090 0.443 21 P HA 0.110 4.716 4.420 -0.006 -0.190 0.273 21 P C -1.800 175.561 177.300 0.102 0.000 1.319 21 P CA -0.278 62.839 63.100 0.027 0.000 0.885 21 P CB -0.455 31.253 31.700 0.013 0.000 1.015 22 Y N 7.232 127.475 120.300 -0.095 0.000 2.898 22 Y HA 0.060 4.581 4.550 -0.047 0.000 0.123 22 Y C -1.947 173.919 175.900 -0.056 0.000 0.900 22 Y CA 0.529 58.591 58.100 -0.063 0.000 1.879 22 Y CB 2.231 40.657 38.460 -0.058 0.000 1.237 22 Y HN -0.337 8.005 8.280 0.102 0.000 0.256 23 N N -4.842 113.885 118.700 0.046 0.000 2.500 23 N HA 0.097 4.768 4.740 -0.116 0.000 0.292 23 N C -0.596 174.942 175.510 0.047 0.000 0.775 23 N CA 0.652 53.656 53.050 -0.077 0.000 1.052 23 N CB 1.696 40.027 38.487 -0.260 0.000 1.737 23 N HN -0.171 8.332 8.380 0.204 0.000 1.182 24 c N 0.043 118.747 118.600 0.173 0.000 2.724 24 c HA -0.023 4.692 4.570 0.076 -0.100 0.270 24 c C 0.118 174.247 174.090 0.065 0.000 2.271 24 c CA 0.683 57.081 56.329 0.116 0.000 1.857 24 c CB -0.023 42.567 42.510 0.134 0.000 1.917 24 c HN -0.209 8.218 8.230 0.329 0.000 0.551 25 G N -0.188 108.637 108.800 0.041 0.000 2.192 25 G HA2 -0.194 3.769 3.960 -0.014 0.000 0.258 25 G HA3 -0.194 3.801 3.960 0.058 0.000 0.258 25 G C -0.372 174.426 174.900 -0.169 0.000 1.185 25 G CA 0.458 45.541 45.100 -0.028 0.000 0.976 25 G HN 0.049 8.302 8.290 0.067 0.076 0.446 26 K N 6.856 126.916 120.400 -0.566 0.000 2.911 26 K HA 0.084 4.284 4.320 -0.201 0.000 0.239 26 K C -1.087 175.332 176.600 -0.302 0.000 1.090 26 K CA 0.167 56.160 56.287 -0.490 0.000 1.225 26 K CB -0.148 32.077 32.500 -0.459 0.000 1.087 26 K HN -0.038 7.639 8.250 -0.772 0.110 0.464 27 Y N -2.938 117.380 120.300 0.030 0.000 2.683 27 Y HA 0.226 4.787 4.550 0.017 0.000 0.205 27 Y C -0.175 175.732 175.900 0.012 0.000 2.341 27 Y CA -1.395 56.717 58.100 0.019 0.000 1.113 27 Y CB 2.000 40.471 38.460 0.018 0.000 1.652 27 Y HN -0.644 7.519 8.280 -0.011 0.111 0.390 28 I N -2.538 118.140 120.570 0.180 0.000 2.316 28 I HA 0.256 4.469 4.170 0.072 0.000 0.286 28 I C -0.961 175.194 176.117 0.062 0.000 1.107 28 I CA -1.157 60.195 61.300 0.086 0.000 1.219 28 I CB -2.077 35.953 38.000 0.051 0.000 1.455 28 I HN -0.252 8.010 8.210 0.202 0.070 0.498 29 c N 7.732 126.358 118.600 0.044 0.000 2.256 29 c HA 0.277 5.017 4.570 0.044 -0.143 0.333 29 c C 1.093 175.183 174.090 -0.000 0.000 1.183 29 c CA 0.615 56.959 56.329 0.025 0.000 1.692 29 c CB -2.107 40.407 42.510 0.008 0.000 2.274 29 c HN 0.589 8.846 8.230 0.044 0.000 0.509 30 c N 7.384 125.987 118.600 0.005 0.000 8.321 30 c HA -0.070 4.492 4.570 -0.013 0.000 0.269 30 c C 0.332 174.412 174.090 -0.017 0.000 1.287 30 c CA 3.943 60.269 56.329 -0.006 0.000 2.009 30 c CB 0.575 43.086 42.510 0.001 0.000 1.770 30 c HN 0.890 9.130 8.230 0.018 0.000 0.284 31 V N -4.147 115.760 119.914 -0.011 0.000 3.273 31 V HA 0.390 4.649 4.120 -0.035 -0.160 0.208 31 V C -3.088 173.002 176.094 -0.006 0.000 1.464 31 V CA 0.966 63.253 62.300 -0.021 0.000 1.270 31 V CB 1.479 33.285 31.823 -0.029 0.000 1.161 31 V HN -0.192 7.996 8.190 -0.003 0.000 0.512 32 P HA 0.090 4.524 4.420 0.022 0.000 0.244 32 P C -1.316 176.003 177.300 0.032 0.000 1.769 32 P CA -0.776 62.336 63.100 0.020 0.000 1.102 32 P CB -1.418 30.293 31.700 0.018 0.000 1.937 33 V N -0.795 119.140 119.914 0.034 0.000 2.715 33 V HA -0.003 4.165 4.120 0.068 -0.007 0.299 33 V C -0.455 175.693 176.094 0.090 0.000 1.054 33 V CA -1.492 60.843 62.300 0.059 0.000 1.077 33 V CB 0.524 32.369 31.823 0.036 0.000 0.972 33 V HN -0.328 7.694 8.190 0.017 0.178 0.484 34 K N 5.506 125.996 120.400 0.149 0.000 2.094 34 K HA -0.274 4.339 4.320 0.123 -0.219 0.220 34 K C -0.149 176.526 176.600 0.124 0.000 0.919 34 K CA 2.444 58.836 56.287 0.176 0.000 1.034 34 K CB 0.497 33.160 32.500 0.270 0.000 0.810 34 K HN 0.188 8.523 8.250 0.141 0.000 0.603 35 V N -9.203 110.771 119.914 0.101 0.000 3.114 35 V HA 0.404 4.479 4.120 0.019 0.057 0.308 35 V C -0.891 175.109 176.094 -0.157 0.000 1.168 35 V CA -2.917 59.392 62.300 0.015 0.000 1.015 35 V CB 3.433 35.295 31.823 0.065 0.000 1.050 35 V HN -0.432 7.882 8.190 0.207 0.000 0.433 36 K N 0.000 120.328 120.400 -0.120 0.000 2.780 36 K HA 0.000 4.152 4.320 -0.280 0.000 0.191 36 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 36 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 36 K HN 0.000 8.112 8.250 -0.058 0.103 0.543