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 1u2u_25_B DATA FIRST_RESID 1 DATA SEQUENCE EVQALKKRVQ ALKARNYALK QKVQALRHKG 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 4.349 4.350 -0.001 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 V N 2.280 122.192 119.914 -0.002 0.000 2.244 2 V HA -0.500 3.618 4.120 -0.003 0.000 0.248 2 V C 2.044 178.136 176.094 -0.003 0.000 1.038 2 V CA 3.279 65.577 62.300 -0.003 0.000 1.026 2 V CB -0.945 30.876 31.823 -0.003 0.000 0.660 2 V HN 0.293 8.482 8.190 -0.002 0.000 0.472 3 Q N -0.669 119.129 119.800 -0.003 0.000 2.096 3 Q HA -0.264 4.073 4.340 -0.004 0.000 0.204 3 Q C 2.561 178.559 176.000 -0.002 0.000 0.982 3 Q CA 3.561 59.362 55.803 -0.003 0.000 0.850 3 Q CB -0.604 28.132 28.738 -0.003 0.000 0.901 3 Q HN 0.367 8.635 8.270 -0.003 0.000 0.422 4 A N -1.722 121.097 122.820 -0.002 0.000 2.032 4 A HA -0.147 4.173 4.320 -0.001 0.000 0.221 4 A C 1.128 178.712 177.584 -0.001 0.000 1.165 4 A CA 2.521 54.557 52.037 -0.001 0.000 0.645 4 A CB -0.992 18.008 19.000 -0.001 0.000 0.807 4 A HN 0.161 8.310 8.150 -0.002 0.000 0.453 5 L N -3.847 117.375 121.223 -0.001 0.000 2.515 5 L HA 0.120 4.460 4.340 -0.001 0.000 0.202 5 L C 1.443 178.312 176.870 -0.002 0.000 1.056 5 L CA 1.002 55.841 54.840 -0.001 0.000 0.847 5 L CB 0.968 43.027 42.059 -0.001 0.000 1.131 5 L HN -0.103 7.975 8.230 -0.002 0.152 0.484 6 K N 0.120 120.518 120.400 -0.003 0.000 2.127 6 K HA -0.452 3.864 4.320 -0.005 0.000 0.208 6 K C 2.328 178.925 176.600 -0.006 0.000 1.047 6 K CA 3.701 59.985 56.287 -0.005 0.000 0.927 6 K CB -0.137 32.360 32.500 -0.006 0.000 0.716 6 K HN 0.638 8.765 8.250 -0.003 0.122 0.450 7 K N -3.519 116.878 120.400 -0.005 0.000 2.098 7 K HA -0.186 4.130 4.320 -0.006 0.000 0.203 7 K C 2.339 178.937 176.600 -0.003 0.000 1.051 7 K CA 2.860 59.145 56.287 -0.005 0.000 0.957 7 K CB 0.096 32.594 32.500 -0.003 0.000 0.738 7 K HN -0.178 7.948 8.250 -0.004 0.122 0.447 8 R N -0.665 119.835 120.500 -0.001 0.000 2.170 8 R HA -0.281 4.059 4.340 0.001 0.000 0.242 8 R C 2.192 178.492 176.300 0.001 0.000 1.145 8 R CA 2.669 58.769 56.100 0.001 0.000 0.984 8 R CB -1.452 28.849 30.300 0.001 0.000 0.869 8 R HN -0.280 7.922 8.270 -0.001 0.067 0.455 9 V N 0.844 120.757 119.914 -0.001 0.000 2.343 9 V HA -0.440 3.681 4.120 0.002 0.000 0.247 9 V C 1.850 177.944 176.094 -0.000 0.000 1.051 9 V CA 3.536 65.836 62.300 -0.001 0.000 1.036 9 V CB -1.120 30.701 31.823 -0.004 0.000 0.654 9 V HN -0.126 8.023 8.190 -0.002 0.039 0.451 10 Q N 0.035 119.833 119.800 -0.004 0.000 2.297 10 Q HA -0.281 4.054 4.340 -0.010 0.000 0.208 10 Q C 1.542 177.545 176.000 0.005 0.000 0.981 10 Q CA 2.846 58.646 55.803 -0.005 0.000 0.876 10 Q CB -1.363 27.370 28.738 -0.008 0.000 0.921 10 Q HN -0.124 8.053 8.270 -0.005 0.090 0.446 11 A N -3.051 119.773 122.820 0.007 0.000 2.238 11 A HA -0.048 4.280 4.320 0.013 0.000 0.208 11 A C 0.484 178.077 177.584 0.015 0.000 1.177 11 A CA 1.343 53.386 52.037 0.011 0.000 0.804 11 A CB -0.493 18.511 19.000 0.008 0.000 0.823 11 A HN -0.466 7.516 8.150 0.004 0.170 0.482 12 L N -4.724 116.509 121.223 0.017 0.000 2.519 12 L HA 0.224 4.577 4.340 0.021 0.000 0.194 12 L C 1.617 178.507 176.870 0.034 0.000 1.072 12 L CA 1.361 56.214 54.840 0.022 0.000 0.845 12 L CB 0.833 42.902 42.059 0.017 0.000 1.138 12 L HN -0.134 7.902 8.230 0.013 0.202 0.487 13 K N -0.673 119.747 120.400 0.034 0.000 2.228 13 K HA -0.114 4.250 4.320 0.074 0.000 0.202 13 K C 2.168 178.819 176.600 0.086 0.000 1.051 13 K CA 2.229 58.550 56.287 0.056 0.000 0.960 13 K CB -1.107 31.407 32.500 0.022 0.000 0.743 13 K HN -0.426 7.836 8.250 0.020 0.000 0.458 14 A N 0.883 123.737 122.820 0.055 0.000 1.873 14 A HA -0.336 4.026 4.320 0.069 0.000 0.218 14 A C 2.270 179.915 177.584 0.101 0.000 1.193 14 A CA 3.055 55.133 52.037 0.069 0.000 0.629 14 A CB -0.987 18.035 19.000 0.038 0.000 0.826 14 A HN -0.349 7.794 8.150 0.034 0.027 0.447 15 R N -2.646 117.897 120.500 0.071 0.000 2.066 15 R HA -0.164 4.211 4.340 0.057 0.000 0.224 15 R C 1.777 178.115 176.300 0.063 0.000 1.122 15 R CA 1.887 58.022 56.100 0.058 0.000 0.974 15 R CB -0.212 30.109 30.300 0.036 0.000 0.871 15 R HN -0.161 8.142 8.270 0.055 0.000 0.435 16 N N 0.315 119.056 118.700 0.068 0.000 2.061 16 N HA -0.375 4.388 4.740 0.038 0.000 0.193 16 N C 1.790 177.352 175.510 0.085 0.000 1.030 16 N CA 3.068 56.156 53.050 0.064 0.000 0.856 16 N CB -0.355 38.171 38.487 0.064 0.000 1.023 16 N HN -0.517 7.901 8.380 0.064 0.000 0.424 17 Y N 0.621 120.923 120.300 0.004 0.000 2.241 17 Y HA -0.409 4.144 4.550 0.004 0.000 0.286 17 Y C 1.172 177.075 175.900 0.004 0.000 1.166 17 Y CA 3.458 61.561 58.100 0.004 0.000 1.203 17 Y CB -0.150 38.312 38.460 0.003 0.000 0.977 17 Y HN 0.348 8.638 8.280 0.230 0.127 0.529 18 A N -1.329 121.462 122.820 -0.048 0.000 1.872 18 A HA -0.276 3.898 4.320 -0.242 0.000 0.214 18 A C 1.807 179.322 177.584 -0.114 0.000 1.187 18 A CA 2.618 54.583 52.037 -0.120 0.000 0.614 18 A CB -0.581 18.412 19.000 -0.012 0.000 0.826 18 A HN -0.459 7.610 8.150 0.086 0.133 0.442 19 L N -1.977 119.214 121.223 -0.053 0.000 1.994 19 L HA -0.537 3.781 4.340 -0.038 0.000 0.208 19 L C 2.140 178.976 176.870 -0.057 0.000 1.071 19 L CA 2.880 57.696 54.840 -0.040 0.000 0.745 19 L CB -0.759 41.292 42.059 -0.013 0.000 0.892 19 L HN 0.035 8.252 8.230 -0.021 0.000 0.431 20 K N -2.465 117.901 120.400 -0.056 0.000 2.242 20 K HA -0.470 3.834 4.320 -0.028 0.000 0.206 20 K C 2.197 178.743 176.600 -0.090 0.000 1.045 20 K CA 3.284 59.538 56.287 -0.054 0.000 0.930 20 K CB -0.304 32.177 32.500 -0.032 0.000 0.726 20 K HN 0.290 8.410 8.250 -0.038 0.107 0.462 21 Q N -3.192 116.512 119.800 -0.160 0.000 2.165 21 Q HA -0.095 4.162 4.340 -0.138 0.000 0.197 21 Q C 1.491 177.434 176.000 -0.095 0.000 0.952 21 Q CA 2.504 58.207 55.803 -0.167 0.000 0.848 21 Q CB 0.389 28.953 28.738 -0.291 0.000 0.931 21 Q HN -0.698 7.305 8.270 -0.194 0.151 0.470 22 K N -1.179 119.173 120.400 -0.080 0.000 2.404 22 K HA -0.002 4.295 4.320 -0.037 0.000 0.194 22 K C 1.816 178.408 176.600 -0.012 0.000 1.023 22 K CA 1.463 57.725 56.287 -0.041 0.000 1.094 22 K CB -0.508 31.969 32.500 -0.039 0.000 0.841 22 K HN -0.406 7.700 8.250 -0.096 0.086 0.523 23 V N 1.576 121.481 119.914 -0.015 0.000 2.215 23 V HA -0.591 3.528 4.120 -0.002 0.000 0.249 23 V C 1.714 177.825 176.094 0.027 0.000 1.054 23 V CA 3.980 66.281 62.300 0.001 0.000 1.012 23 V CB -1.174 30.647 31.823 -0.003 0.000 0.639 23 V HN 0.560 8.674 8.190 -0.032 0.057 0.448 24 Q N -1.518 118.315 119.800 0.055 0.000 2.084 24 Q HA -0.356 4.035 4.340 0.085 0.000 0.202 24 Q C 2.090 178.234 176.000 0.239 0.000 0.978 24 Q CA 3.079 58.971 55.803 0.148 0.000 0.844 24 Q CB -0.724 28.138 28.738 0.206 0.000 0.898 24 Q HN 0.237 8.529 8.270 0.037 0.000 0.426 25 A N -0.944 121.948 122.820 0.120 0.000 2.032 25 A HA -0.288 4.068 4.320 0.060 0.000 0.221 25 A C 2.087 179.722 177.584 0.084 0.000 1.165 25 A CA 2.769 54.850 52.037 0.073 0.000 0.645 25 A CB -0.832 18.170 19.000 0.003 0.000 0.807 25 A HN 0.120 8.309 8.150 0.065 0.000 0.453 26 L N -2.715 118.544 121.223 0.060 0.000 2.022 26 L HA -0.293 4.066 4.340 0.032 0.000 0.204 26 L C 1.189 178.082 176.870 0.039 0.000 1.076 26 L CA 2.408 57.270 54.840 0.037 0.000 0.749 26 L CB -0.138 41.931 42.059 0.016 0.000 0.903 26 L HN -0.262 7.853 8.230 0.053 0.146 0.439 27 R N -4.626 115.885 120.500 0.019 0.000 2.159 27 R HA -0.363 3.965 4.340 -0.021 0.000 0.237 27 R C 2.042 178.318 176.300 -0.041 0.000 1.131 27 R CA 2.179 58.263 56.100 -0.027 0.000 0.982 27 R CB -0.361 29.898 30.300 -0.069 0.000 0.868 27 R HN -0.933 7.348 8.270 0.019 0.000 0.453 28 H N -0.832 118.231 119.070 -0.010 0.000 2.261 28 H HA -0.139 4.412 4.556 -0.008 0.000 0.301 28 H C 0.242 175.565 175.328 -0.008 0.000 1.067 28 H CA 3.089 59.132 56.048 -0.009 0.000 1.297 28 H CB 0.560 30.315 29.762 -0.011 0.000 1.377 28 H HN 0.011 8.342 8.280 0.145 0.036 0.492 29 K N 1.362 121.843 120.400 0.135 0.000 2.307 29 K HA -0.276 4.084 4.320 0.067 0.000 0.285 29 K C -0.323 176.300 176.600 0.038 0.000 1.073 29 K CA 0.667 56.994 56.287 0.067 0.000 0.996 29 K CB -1.008 31.518 32.500 0.043 0.000 0.994 29 K HN -0.757 7.585 8.250 0.152 0.000 0.452 30 G N 0.000 108.818 108.800 0.029 0.000 5.446 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 30 G CA 0.000 45.108 45.100 0.013 0.000 0.502 30 G HN 0.000 8.312 8.290 0.037 0.000 0.925