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 1c94_1_B DATA FIRST_RESID 2 DATA SEQUENCE GGREGVLKKL RAVENELHYN KSLLEEVKDE LQKMRQL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 G N 1.747 110.548 108.800 0.000 0.000 3.084 3 G HA2 0.080 4.007 3.960 -0.056 0.000 0.202 3 G HA3 0.080 4.007 3.960 -0.056 0.000 0.202 3 G C 0.983 175.883 174.900 0.000 0.000 1.239 3 G CA 1.476 46.576 45.100 0.000 0.000 0.779 3 G HN 0.828 nan 8.290 nan 0.000 0.908 4 R N -1.215 119.285 120.500 0.000 0.000 3.307 4 R HA 0.801 5.107 4.340 -0.056 0.000 0.227 4 R C -1.160 175.140 176.300 0.000 0.000 1.645 4 R CA -0.782 55.319 56.100 0.000 0.000 1.015 4 R CB 0.918 31.218 30.300 -0.000 0.000 1.832 4 R HN 0.275 nan 8.270 nan 0.000 0.533 5 E N -1.044 119.156 120.200 0.000 0.000 2.432 5 E HA 0.241 4.558 4.350 -0.056 0.000 0.272 5 E C -0.237 176.363 176.600 0.000 0.000 0.937 5 E CA -0.211 56.190 56.400 0.000 0.000 0.812 5 E CB 1.818 31.519 29.700 0.001 0.000 1.377 5 E HN 0.851 nan 8.360 nan 0.000 0.399 6 G N 1.298 110.099 108.800 0.000 0.000 2.551 6 G HA2 -0.098 3.828 3.960 -0.056 0.000 0.216 6 G HA3 -0.098 3.828 3.960 -0.056 0.000 0.216 6 G C 1.277 176.177 174.900 0.001 0.000 1.137 6 G CA 0.198 45.298 45.100 0.000 0.000 0.798 6 G HN 0.403 nan 8.290 nan 0.000 0.536 7 V N 0.887 120.802 119.914 0.001 0.000 2.343 7 V HA -0.121 3.965 4.120 -0.056 0.000 0.247 7 V C 2.840 178.936 176.094 0.003 0.000 1.051 7 V CA 1.308 63.609 62.300 0.002 0.000 1.036 7 V CB -0.316 31.508 31.823 0.002 0.000 0.654 7 V HN 0.347 nan 8.190 nan 0.000 0.451 8 L N -0.209 121.015 121.223 0.002 0.000 2.056 8 L HA -0.197 4.109 4.340 -0.056 0.000 0.207 8 L C 2.610 179.482 176.870 0.003 0.000 1.078 8 L CA 1.906 56.748 54.840 0.003 0.000 0.749 8 L CB -0.523 41.538 42.059 0.002 0.000 0.901 8 L HN 0.346 nan 8.230 nan 0.000 0.433 9 K N 0.682 121.083 120.400 0.002 0.000 2.097 9 K HA -0.264 4.022 4.320 -0.056 0.000 0.206 9 K C 2.179 178.780 176.600 0.002 0.000 1.049 9 K CA 1.631 57.918 56.287 0.001 0.000 0.933 9 K CB 0.104 32.604 32.500 -0.000 0.000 0.717 9 K HN -0.013 nan 8.250 nan 0.000 0.442 10 K N 0.915 121.317 120.400 0.002 0.000 2.103 10 K HA -0.016 4.271 4.320 -0.056 0.000 0.204 10 K C 1.934 178.538 176.600 0.006 0.000 1.052 10 K CA 0.949 57.238 56.287 0.003 0.000 0.945 10 K CB -0.084 32.418 32.500 0.002 0.000 0.722 10 K HN 0.166 nan 8.250 nan 0.000 0.443 11 L N 0.223 121.450 121.223 0.007 0.000 2.141 11 L HA -0.037 4.269 4.340 -0.056 0.000 0.209 11 L C 2.712 179.589 176.870 0.012 0.000 1.094 11 L CA 0.961 55.807 54.840 0.010 0.000 0.763 11 L CB -0.268 41.796 42.059 0.008 0.000 0.908 11 L HN 0.230 nan 8.230 nan 0.000 0.437 12 R N 0.015 120.521 120.500 0.009 0.000 2.075 12 R HA -0.144 4.163 4.340 -0.056 0.000 0.232 12 R C 2.328 178.637 176.300 0.014 0.000 1.126 12 R CA 1.306 57.412 56.100 0.010 0.000 0.963 12 R CB -0.164 30.138 30.300 0.005 0.000 0.858 12 R HN 0.332 nan 8.270 nan 0.000 0.435 13 A N 0.206 123.032 122.820 0.011 0.000 1.902 13 A HA -0.113 4.173 4.320 -0.056 0.000 0.217 13 A C 2.238 179.835 177.584 0.021 0.000 1.181 13 A CA 1.436 53.480 52.037 0.012 0.000 0.623 13 A CB -0.538 18.464 19.000 0.003 0.000 0.818 13 A HN 0.211 nan 8.150 nan 0.000 0.443 14 V N 0.250 120.176 119.914 0.020 0.000 2.295 14 V HA -0.214 3.873 4.120 -0.056 0.000 0.246 14 V C 2.740 178.859 176.094 0.042 0.000 1.049 14 V CA 2.257 64.573 62.300 0.027 0.000 1.024 14 V CB -0.552 31.283 31.823 0.021 0.000 0.648 14 V HN 0.686 nan 8.190 nan 0.000 0.447 15 E N 0.442 120.667 120.200 0.040 0.000 2.106 15 E HA -0.206 4.111 4.350 -0.056 0.000 0.192 15 E C 2.003 178.654 176.600 0.084 0.000 0.984 15 E CA 1.194 57.627 56.400 0.055 0.000 0.806 15 E CB -0.317 29.406 29.700 0.039 0.000 0.750 15 E HN 0.574 nan 8.360 nan 0.000 0.458 16 N N 1.165 119.907 118.700 0.070 0.000 2.120 16 N HA -0.147 4.559 4.740 -0.056 0.000 0.188 16 N C 1.733 177.336 175.510 0.154 0.000 1.024 16 N CA 1.222 54.332 53.050 0.101 0.000 0.852 16 N CB -0.287 38.235 38.487 0.058 0.000 1.003 16 N HN 0.372 nan 8.380 nan 0.000 0.424 17 E N 0.203 120.465 120.200 0.104 0.000 2.110 17 E HA -0.139 4.177 4.350 -0.056 0.000 0.193 17 E C 1.722 178.410 176.600 0.146 0.000 0.988 17 E CA 0.452 56.918 56.400 0.111 0.000 0.804 17 E CB -0.043 29.686 29.700 0.048 0.000 0.745 17 E HN 0.098 nan 8.360 nan 0.000 0.458 18 L N 0.464 121.755 121.223 0.113 0.000 2.056 18 L HA -0.160 4.146 4.340 -0.056 0.000 0.207 18 L C 2.271 179.195 176.870 0.091 0.000 1.078 18 L CA 1.993 56.887 54.840 0.089 0.000 0.749 18 L CB -0.702 41.397 42.059 0.068 0.000 0.901 18 L HN 0.168 nan 8.230 nan 0.000 0.433 19 H N -2.427 116.681 119.070 0.063 0.000 2.421 19 H HA -0.262 4.255 4.556 -0.065 0.000 0.298 19 H C 2.084 177.442 175.328 0.050 0.000 1.087 19 H CA 2.041 58.115 56.048 0.045 0.000 1.330 19 H CB -0.189 29.598 29.762 0.042 0.000 1.388 19 H HN 0.474 nan 8.280 nan 0.000 0.526 20 Y N 0.744 121.057 120.300 0.023 0.000 2.200 20 Y HA -0.155 4.400 4.550 0.009 0.000 0.290 20 Y C 2.070 177.928 175.900 -0.071 0.000 1.137 20 Y CA 1.976 60.071 58.100 -0.010 0.000 1.163 20 Y CB -0.368 38.115 38.460 0.039 0.000 0.988 20 Y HN 0.329 nan 8.280 nan 0.000 0.518 21 N N 0.053 118.785 118.700 0.054 0.000 2.188 21 N HA -0.200 4.506 4.740 -0.056 0.000 0.184 21 N C 1.897 177.325 175.510 -0.136 0.000 1.018 21 N CA 1.013 54.051 53.050 -0.018 0.000 0.858 21 N CB -0.198 38.320 38.487 0.052 0.000 0.989 21 N HN 0.321 nan 8.380 nan 0.000 0.426 22 K N 1.229 121.529 120.400 -0.166 0.000 2.063 22 K HA -0.106 4.181 4.320 -0.056 0.000 0.208 22 K C 1.807 178.246 176.600 -0.269 0.000 1.048 22 K CA 1.476 57.637 56.287 -0.210 0.000 0.928 22 K CB 0.049 32.418 32.500 -0.218 0.000 0.713 22 K HN 0.021 nan 8.250 nan 0.000 0.442 23 S N 1.173 116.639 115.700 -0.391 0.000 2.383 23 S HA -0.114 4.322 4.470 -0.056 0.000 0.227 23 S C 1.725 176.158 174.600 -0.278 0.000 1.026 23 S CA 0.857 58.861 58.200 -0.326 0.000 0.981 23 S CB -0.224 62.767 63.200 -0.347 0.000 0.818 23 S HN 0.245 nan 8.310 nan 0.000 0.472 24 L N 1.465 122.480 121.223 -0.347 0.000 2.056 24 L HA 0.081 4.387 4.340 -0.056 0.000 0.207 24 L C 2.003 178.786 176.870 -0.146 0.000 1.078 24 L CA 1.327 56.014 54.840 -0.255 0.000 0.749 24 L CB -0.826 41.066 42.059 -0.279 0.000 0.901 24 L HN 0.200 nan 8.230 nan 0.000 0.433 25 L N -0.348 120.797 121.223 -0.130 0.000 2.046 25 L HA -0.172 4.134 4.340 -0.056 0.000 0.208 25 L C 2.543 179.366 176.870 -0.079 0.000 1.077 25 L CA 1.680 56.469 54.840 -0.084 0.000 0.747 25 L CB -1.009 41.005 42.059 -0.074 0.000 0.896 25 L HN 0.363 nan 8.230 nan 0.000 0.432 26 E N -0.601 119.540 120.200 -0.097 0.000 2.110 26 E HA -0.274 4.042 4.350 -0.056 0.000 0.193 26 E C 1.969 178.529 176.600 -0.067 0.000 0.988 26 E CA 1.206 57.560 56.400 -0.077 0.000 0.804 26 E CB -0.058 29.592 29.700 -0.084 0.000 0.745 26 E HN 0.672 nan 8.360 nan 0.000 0.458 27 E N 1.017 121.168 120.200 -0.082 0.000 2.077 27 E HA -0.140 4.177 4.350 -0.056 0.000 0.193 27 E C 2.161 178.731 176.600 -0.050 0.000 0.989 27 E CA 1.043 57.403 56.400 -0.066 0.000 0.800 27 E CB 0.153 29.805 29.700 -0.081 0.000 0.746 27 E HN -0.019 nan 8.360 nan 0.000 0.452 28 V N 1.480 121.363 119.914 -0.051 0.000 2.261 28 V HA -0.263 3.824 4.120 -0.056 0.000 0.246 28 V C 2.578 178.654 176.094 -0.030 0.000 1.047 28 V CA 2.207 64.486 62.300 -0.035 0.000 1.015 28 V CB -0.578 31.225 31.823 -0.033 0.000 0.642 28 V HN 0.295 nan 8.190 nan 0.000 0.446 29 K N -0.232 120.148 120.400 -0.033 0.000 2.044 29 K HA -0.261 4.025 4.320 -0.056 0.000 0.210 29 K C 1.874 178.460 176.600 -0.024 0.000 1.049 29 K CA 2.133 58.403 56.287 -0.027 0.000 0.927 29 K CB -0.281 32.201 32.500 -0.030 0.000 0.713 29 K HN 0.502 nan 8.250 nan 0.000 0.443 30 D N 0.481 120.864 120.400 -0.028 0.000 2.117 30 D HA -0.149 4.458 4.640 -0.056 0.000 0.197 30 D C 1.672 177.961 176.300 -0.019 0.000 0.987 30 D CA 1.205 55.191 54.000 -0.023 0.000 0.829 30 D CB -0.123 40.662 40.800 -0.025 0.000 0.961 30 D HN 0.389 nan 8.370 nan 0.000 0.460 31 E N 0.033 120.221 120.200 -0.021 0.000 2.204 31 E HA -0.043 4.273 4.350 -0.056 0.000 0.194 31 E C 2.245 178.837 176.600 -0.013 0.000 0.989 31 E CA 0.189 56.580 56.400 -0.016 0.000 0.824 31 E CB 0.089 29.779 29.700 -0.017 0.000 0.756 31 E HN 0.255 nan 8.360 nan 0.000 0.477 32 L N 0.604 121.818 121.223 -0.015 0.000 2.068 32 L HA -0.153 4.153 4.340 -0.056 0.000 0.204 32 L C 2.073 178.937 176.870 -0.010 0.000 1.076 32 L CA 1.005 55.838 54.840 -0.012 0.000 0.753 32 L CB -0.147 41.904 42.059 -0.012 0.000 0.910 32 L HN 0.112 nan 8.230 nan 0.000 0.439 33 Q N -0.372 119.421 119.800 -0.012 0.000 2.515 33 Q HA -0.167 4.139 4.340 -0.056 0.000 0.212 33 Q C 1.538 177.533 176.000 -0.009 0.000 0.970 33 Q CA 0.558 56.355 55.803 -0.010 0.000 0.941 33 Q CB 0.184 28.916 28.738 -0.011 0.000 0.998 33 Q HN 0.411 nan 8.270 nan 0.000 0.518 34 K N 1.369 121.763 120.400 -0.009 0.000 2.102 34 K HA 0.024 4.311 4.320 -0.056 0.000 0.208 34 K C 1.588 178.184 176.600 -0.007 0.000 1.027 34 K CA 0.354 56.636 56.287 -0.008 0.000 0.958 34 K CB 0.188 32.683 32.500 -0.009 0.000 0.819 34 K HN 0.186 nan 8.250 nan 0.000 0.453 35 M N 0.929 120.525 119.600 -0.007 0.000 2.814 35 M HA 0.095 4.541 4.480 -0.056 0.000 0.203 35 M C 0.679 176.976 176.300 -0.005 0.000 1.193 35 M CA 0.853 56.149 55.300 -0.005 0.000 1.040 35 M CB 0.022 32.619 32.600 -0.005 0.000 1.796 35 M HN -0.070 nan 8.290 nan 0.000 0.454 36 R N 1.204 121.700 120.500 -0.005 0.000 2.700 36 R HA 0.184 4.490 4.340 -0.056 0.000 0.377 36 R C 0.519 176.817 176.300 -0.004 0.000 1.130 36 R CA 0.211 56.308 56.100 -0.005 0.000 1.055 36 R CB 0.334 30.631 30.300 -0.006 0.000 1.387 36 R HN 0.809 nan 8.270 nan 0.000 0.580 37 Q N -0.747 119.050 119.800 -0.004 0.000 2.340 37 Q HA 0.183 4.489 4.340 -0.056 0.000 0.173 37 Q C -0.704 175.294 176.000 -0.003 0.000 0.692 37 Q CA -0.169 55.632 55.803 -0.004 0.000 0.904 37 Q CB 0.631 29.366 28.738 -0.004 0.000 1.228 37 Q HN 0.217 nan 8.270 nan 0.000 0.387 38 L N 0.000 121.221 121.223 -0.003 0.000 2.949 38 L HA 0.000 4.306 4.340 -0.056 0.000 0.249 38 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 38 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 38 L HN 0.000 nan 8.230 nan 0.000 0.502