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 2wpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ENLSKVYHNE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 2.172 121.772 119.600 -0.000 0.000 2.132 2 M HA -0.025 4.475 4.480 0.033 0.000 0.263 2 M C 1.980 178.280 176.300 -0.001 0.000 1.065 2 M CA 1.806 57.105 55.300 -0.000 0.000 1.122 2 M CB -0.111 32.488 32.600 -0.001 0.000 1.365 2 M HN 0.066 nan 8.290 nan 0.000 0.411 3 K N -0.122 120.278 120.400 -0.001 0.000 2.148 3 K HA -0.168 4.172 4.320 0.033 0.000 0.204 3 K C 1.810 178.409 176.600 -0.001 0.000 1.050 3 K CA 1.633 57.920 56.287 -0.001 0.000 0.942 3 K CB -0.373 32.126 32.500 -0.002 0.000 0.724 3 K HN 0.585 nan 8.250 nan 0.000 0.446 4 Q N 0.360 120.159 119.800 -0.001 0.000 2.061 4 Q HA -0.173 4.187 4.340 0.033 0.000 0.204 4 Q C 2.167 178.168 176.000 0.001 0.000 0.984 4 Q CA 1.527 57.330 55.803 -0.000 0.000 0.846 4 Q CB -0.142 28.596 28.738 0.000 0.000 0.902 4 Q HN 0.189 nan 8.270 nan 0.000 0.421 5 L N 1.201 122.425 121.223 0.001 0.000 2.056 5 L HA -0.168 4.191 4.340 0.033 0.000 0.207 5 L C 1.795 178.665 176.870 0.001 0.000 1.078 5 L CA 1.801 56.642 54.840 0.001 0.000 0.749 5 L CB -0.298 41.762 42.059 0.001 0.000 0.901 5 L HN 0.149 nan 8.230 nan 0.000 0.433 6 E N -0.763 119.437 120.200 -0.000 0.000 2.085 6 E HA -0.285 4.084 4.350 0.033 0.000 0.194 6 E C 1.790 178.389 176.600 -0.001 0.000 0.994 6 E CA 1.374 57.773 56.400 -0.001 0.000 0.801 6 E CB -0.183 29.516 29.700 -0.002 0.000 0.743 6 E HN 0.603 nan 8.360 nan 0.000 0.453 7 D N 0.865 121.264 120.400 -0.001 0.000 2.117 7 D HA -0.191 4.468 4.640 0.033 0.000 0.197 7 D C 1.881 178.182 176.300 0.001 0.000 0.987 7 D CA 1.286 55.286 54.000 -0.001 0.000 0.829 7 D CB 0.046 40.845 40.800 -0.001 0.000 0.961 7 D HN -0.038 nan 8.370 nan 0.000 0.460 8 K N -0.385 120.017 120.400 0.003 0.000 2.097 8 K HA -0.073 4.267 4.320 0.033 0.000 0.205 8 K C 1.989 178.593 176.600 0.007 0.000 1.050 8 K CA 0.960 57.250 56.287 0.005 0.000 0.938 8 K CB 0.033 32.536 32.500 0.005 0.000 0.718 8 K HN 0.034 nan 8.250 nan 0.000 0.442 9 V N 1.445 121.363 119.914 0.005 0.000 2.343 9 V HA -0.228 3.912 4.120 0.033 0.000 0.247 9 V C 2.300 178.399 176.094 0.007 0.000 1.051 9 V CA 2.150 64.454 62.300 0.007 0.000 1.036 9 V CB -0.471 31.355 31.823 0.004 0.000 0.654 9 V HN 0.481 nan 8.190 nan 0.000 0.451 10 E N 0.249 120.451 120.200 0.003 0.000 2.077 10 E HA -0.253 4.117 4.350 0.033 0.000 0.193 10 E C 2.163 178.767 176.600 0.008 0.000 0.989 10 E CA 1.564 57.964 56.400 0.000 0.000 0.800 10 E CB -0.074 29.623 29.700 -0.005 0.000 0.746 10 E HN 0.703 nan 8.360 nan 0.000 0.452 11 E N 0.074 120.280 120.200 0.010 0.000 2.072 11 E HA -0.161 4.209 4.350 0.033 0.000 0.191 11 E C 2.018 178.634 176.600 0.027 0.000 0.985 11 E CA 0.780 57.189 56.400 0.016 0.000 0.801 11 E CB -0.094 29.612 29.700 0.011 0.000 0.750 11 E HN 0.265 nan 8.360 nan 0.000 0.452 12 N N 1.117 119.832 118.700 0.025 0.000 2.120 12 N HA -0.146 4.613 4.740 0.033 0.000 0.188 12 N C 1.842 177.380 175.510 0.047 0.000 1.024 12 N CA 0.621 53.690 53.050 0.033 0.000 0.852 12 N CB -0.348 38.154 38.487 0.025 0.000 1.003 12 N HN 0.094 nan 8.380 nan 0.000 0.424 13 L N 0.967 122.214 121.223 0.040 0.000 2.046 13 L HA -0.031 4.329 4.340 0.033 0.000 0.208 13 L C 2.017 178.941 176.870 0.089 0.000 1.077 13 L CA 1.577 56.447 54.840 0.051 0.000 0.747 13 L CB -0.974 41.096 42.059 0.019 0.000 0.896 13 L HN 0.003 nan 8.230 nan 0.000 0.432 14 S N -0.465 115.279 115.700 0.074 0.000 2.368 14 S HA -0.192 4.297 4.470 0.033 0.000 0.225 14 S C 1.912 176.616 174.600 0.174 0.000 1.030 14 S CA 1.580 59.849 58.200 0.115 0.000 0.999 14 S CB -0.201 63.038 63.200 0.065 0.000 0.844 14 S HN 0.480 nan 8.310 nan 0.000 0.459 15 K N 0.843 121.315 120.400 0.121 0.000 2.062 15 K HA -0.047 4.293 4.320 0.033 0.000 0.205 15 K C 2.280 178.964 176.600 0.141 0.000 1.051 15 K CA 1.346 57.709 56.287 0.126 0.000 0.941 15 K CB -0.496 32.051 32.500 0.078 0.000 0.719 15 K HN 0.411 nan 8.250 nan 0.000 0.440 16 V N -0.584 119.401 119.914 0.118 0.000 2.287 16 V HA -0.303 3.837 4.120 0.033 0.000 0.248 16 V C 2.133 178.301 176.094 0.125 0.000 1.053 16 V CA 1.598 63.958 62.300 0.100 0.000 1.027 16 V CB -1.040 30.832 31.823 0.081 0.000 0.646 16 V HN 0.253 nan 8.190 nan 0.000 0.447 17 Y N 1.635 121.961 120.300 0.043 0.000 2.181 17 Y HA -0.206 4.352 4.550 0.013 0.000 0.288 17 Y C 2.667 178.599 175.900 0.054 0.000 1.146 17 Y CA 2.203 60.327 58.100 0.040 0.000 1.164 17 Y CB -0.743 37.743 38.460 0.044 0.000 0.982 17 Y HN 0.567 nan 8.280 nan 0.000 0.515 18 H N 0.059 119.117 119.070 -0.020 0.000 2.353 18 H HA -0.142 4.426 4.556 0.020 0.000 0.300 18 H C 1.899 177.157 175.328 -0.117 0.000 1.090 18 H CA 2.251 58.237 56.048 -0.103 0.000 1.327 18 H CB -0.341 29.419 29.762 -0.003 0.000 1.383 18 H HN 0.285 nan 8.280 nan 0.000 0.508 19 N N 0.598 119.218 118.700 -0.133 0.000 2.120 19 N HA -0.127 4.633 4.740 0.033 0.000 0.188 19 N C 1.803 177.197 175.510 -0.192 0.000 1.024 19 N CA 1.337 54.289 53.050 -0.164 0.000 0.852 19 N CB -0.248 38.214 38.487 -0.042 0.000 1.003 19 N HN 0.591 nan 8.380 nan 0.000 0.424 20 E N 0.484 120.583 120.200 -0.168 0.000 2.058 20 E HA -0.109 4.261 4.350 0.033 0.000 0.194 20 E C 1.473 177.934 176.600 -0.232 0.000 0.997 20 E CA 0.804 57.105 56.400 -0.165 0.000 0.801 20 E CB -0.065 29.558 29.700 -0.128 0.000 0.746 20 E HN 0.402 nan 8.360 nan 0.000 0.450 21 N N 0.455 118.939 118.700 -0.361 0.000 2.216 21 N HA -0.127 4.632 4.740 0.033 0.000 0.183 21 N C 1.672 177.017 175.510 -0.275 0.000 1.017 21 N CA 0.705 53.552 53.050 -0.337 0.000 0.861 21 N CB 0.045 38.279 38.487 -0.422 0.000 0.986 21 N HN 0.202 nan 8.380 nan 0.000 0.428 22 E N 0.985 120.971 120.200 -0.356 0.000 2.051 22 E HA -0.101 4.269 4.350 0.033 0.000 0.192 22 E C 2.193 178.696 176.600 -0.162 0.000 0.991 22 E CA 0.661 56.899 56.400 -0.270 0.000 0.799 22 E CB -0.277 29.230 29.700 -0.322 0.000 0.748 22 E HN 0.113 nan 8.360 nan 0.000 0.449 23 V N 1.776 121.601 119.914 -0.147 0.000 2.332 23 V HA -0.287 3.853 4.120 0.033 0.000 0.248 23 V C 2.495 178.539 176.094 -0.083 0.000 1.055 23 V CA 1.871 64.113 62.300 -0.095 0.000 1.038 23 V CB -0.886 30.890 31.823 -0.079 0.000 0.651 23 V HN 0.263 nan 8.190 nan 0.000 0.450 24 A N -0.068 122.694 122.820 -0.097 0.000 1.908 24 A HA -0.278 4.062 4.320 0.033 0.000 0.218 24 A C 2.421 179.966 177.584 -0.066 0.000 1.181 24 A CA 2.170 54.161 52.037 -0.077 0.000 0.627 24 A CB -0.571 18.377 19.000 -0.086 0.000 0.818 24 A HN 0.513 nan 8.150 nan 0.000 0.445 25 R N -0.402 120.051 120.500 -0.078 0.000 2.075 25 R HA -0.014 4.345 4.340 0.033 0.000 0.232 25 R C 1.897 178.168 176.300 -0.048 0.000 1.126 25 R CA 1.411 57.475 56.100 -0.060 0.000 0.963 25 R CB -0.345 29.914 30.300 -0.067 0.000 0.858 25 R HN 0.520 nan 8.270 nan 0.000 0.435 26 L N 0.490 121.681 121.223 -0.053 0.000 2.109 26 L HA -0.092 4.268 4.340 0.033 0.000 0.207 26 L C 2.411 179.262 176.870 -0.033 0.000 1.086 26 L CA 1.271 56.087 54.840 -0.040 0.000 0.760 26 L CB -0.305 41.729 42.059 -0.042 0.000 0.910 26 L HN 0.128 nan 8.230 nan 0.000 0.437 27 K N 0.372 120.750 120.400 -0.036 0.000 2.063 27 K HA -0.237 4.103 4.320 0.033 0.000 0.208 27 K C 2.173 178.759 176.600 -0.024 0.000 1.048 27 K CA 1.493 57.763 56.287 -0.028 0.000 0.928 27 K CB -0.090 32.392 32.500 -0.030 0.000 0.713 27 K HN 0.136 nan 8.250 nan 0.000 0.442 28 K N 0.840 121.225 120.400 -0.026 0.000 2.217 28 K HA 0.000 4.340 4.320 0.033 0.000 0.202 28 K C 1.852 178.442 176.600 -0.017 0.000 1.051 28 K CA 0.480 56.755 56.287 -0.020 0.000 0.952 28 K CB 0.139 32.626 32.500 -0.021 0.000 0.736 28 K HN 0.071 nan 8.250 nan 0.000 0.453 29 L N 0.167 121.378 121.223 -0.019 0.000 2.275 29 L HA -0.116 4.244 4.340 0.033 0.000 0.215 29 L C 1.666 178.528 176.870 -0.013 0.000 1.119 29 L CA 0.613 55.444 54.840 -0.016 0.000 0.790 29 L CB 0.146 42.194 42.059 -0.017 0.000 0.919 29 L HN 0.018 nan 8.230 nan 0.000 0.443 30 V N -1.321 118.584 119.914 -0.014 0.000 3.565 30 V HA 0.192 4.332 4.120 0.033 0.000 0.260 30 V C 1.265 177.353 176.094 -0.011 0.000 1.231 30 V CA 0.553 62.845 62.300 -0.012 0.000 1.100 30 V CB 0.280 32.095 31.823 -0.013 0.000 0.807 30 V HN 0.368 nan 8.190 nan 0.000 0.454 31 G N 0.000 108.793 108.800 -0.012 0.000 5.446 31 G HA2 0.000 3.980 3.960 0.033 0.000 0.244 31 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 31 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925