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 1xrx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIEVDDELY SYIASHTKHI GESASDILRR XLKF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.020 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 T N 2.473 117.039 114.554 0.019 0.000 2.829 3 T HA 0.702 5.052 4.350 0.000 0.000 0.282 3 T C -0.169 174.545 174.700 0.023 0.000 0.990 3 T CA -0.609 61.506 62.100 0.024 0.000 1.028 3 T CB 0.380 69.262 68.868 0.024 0.000 0.951 3 T HN 0.507 nan 8.240 nan 0.000 0.460 4 I N 0.806 121.394 120.570 0.030 0.000 2.865 4 I HA 0.739 4.909 4.170 0.000 0.000 0.302 4 I C -0.949 175.194 176.117 0.044 0.000 1.140 4 I CA -1.165 60.152 61.300 0.028 0.000 1.021 4 I CB 2.575 40.588 38.000 0.021 0.000 1.233 4 I HN 0.602 nan 8.210 nan 0.000 0.427 5 E N 5.239 125.462 120.200 0.038 0.000 2.171 5 E HA 0.655 5.005 4.350 0.000 0.000 0.271 5 E C -0.967 175.665 176.600 0.053 0.000 0.916 5 E CA -0.894 55.535 56.400 0.048 0.000 0.774 5 E CB 2.392 32.110 29.700 0.030 0.000 1.128 5 E HN 0.650 nan 8.360 nan 0.000 0.403 6 V N -0.557 119.407 119.914 0.084 0.000 2.960 6 V HA 0.465 4.585 4.120 0.000 0.000 0.315 6 V C -0.481 175.665 176.094 0.087 0.000 1.087 6 V CA -1.264 61.087 62.300 0.086 0.000 0.982 6 V CB 1.464 33.356 31.823 0.115 0.000 1.039 6 V HN 0.861 nan 8.190 nan 0.000 0.437 7 D N 0.735 121.175 120.400 0.067 0.000 2.382 7 D HA 0.125 4.765 4.640 0.000 0.000 0.240 7 D C 0.513 176.866 176.300 0.087 0.000 1.146 7 D CA -0.159 53.874 54.000 0.054 0.000 0.897 7 D CB 0.552 41.372 40.800 0.033 0.000 1.197 7 D HN 0.533 nan 8.370 nan 0.000 0.432 8 D N 0.620 121.055 120.400 0.057 0.000 2.133 8 D HA -0.256 4.384 4.640 0.000 0.000 0.192 8 D C 1.516 177.890 176.300 0.123 0.000 1.001 8 D CA 1.459 55.498 54.000 0.066 0.000 0.844 8 D CB -0.199 40.612 40.800 0.019 0.000 0.944 8 D HN 0.776 nan 8.370 nan 0.000 0.447 9 E N -0.344 119.909 120.200 0.090 0.000 2.077 9 E HA -0.172 4.178 4.350 0.000 0.000 0.193 9 E C 2.076 178.759 176.600 0.138 0.000 0.989 9 E CA 0.453 56.910 56.400 0.095 0.000 0.800 9 E CB -0.081 29.645 29.700 0.044 0.000 0.746 9 E HN 0.105 nan 8.360 nan 0.000 0.452 10 L N 0.242 121.539 121.223 0.122 0.000 2.141 10 L HA -0.134 4.206 4.340 0.000 0.000 0.209 10 L C 2.049 179.037 176.870 0.197 0.000 1.094 10 L CA 1.538 56.462 54.840 0.140 0.000 0.763 10 L CB -0.639 41.469 42.059 0.082 0.000 0.908 10 L HN 0.221 nan 8.230 nan 0.000 0.437 11 Y N -0.393 119.955 120.300 0.081 0.000 2.163 11 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 11 Y C 2.601 178.551 175.900 0.084 0.000 1.136 11 Y CA 1.849 59.991 58.100 0.069 0.000 1.147 11 Y CB -0.412 38.074 38.460 0.044 0.000 0.987 11 Y HN 0.217 nan 8.280 nan 0.000 0.509 12 S N -0.401 115.505 115.700 0.344 0.000 2.368 12 S HA -0.249 4.221 4.470 0.000 0.000 0.225 12 S C 1.733 176.435 174.600 0.171 0.000 1.030 12 S CA 1.468 59.815 58.200 0.245 0.000 0.999 12 S CB -0.898 62.426 63.200 0.206 0.000 0.844 12 S HN 0.670 nan 8.310 nan 0.000 0.459 13 Y N 2.136 122.481 120.300 0.075 0.000 2.128 13 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 13 Y C 1.893 177.859 175.900 0.110 0.000 1.154 13 Y CA 1.182 59.337 58.100 0.091 0.000 1.149 13 Y CB -0.449 38.044 38.460 0.055 0.000 0.976 13 Y HN 0.198 nan 8.280 nan 0.000 0.505 14 I N -0.330 120.228 120.570 -0.020 0.000 2.202 14 I HA -0.285 3.885 4.170 0.000 0.000 0.242 14 I C 2.647 178.673 176.117 -0.153 0.000 1.091 14 I CA 1.131 62.329 61.300 -0.170 0.000 1.368 14 I CB -0.804 37.085 38.000 -0.185 0.000 1.058 14 I HN 0.289 nan 8.210 nan 0.000 0.410 15 A N 0.910 123.617 122.820 -0.187 0.000 1.940 15 A HA -0.228 4.092 4.320 0.000 0.000 0.219 15 A C 2.434 179.980 177.584 -0.062 0.000 1.176 15 A CA 2.157 54.108 52.037 -0.142 0.000 0.631 15 A CB -0.837 18.103 19.000 -0.100 0.000 0.814 15 A HN 0.543 nan 8.150 nan 0.000 0.446 16 S N -1.186 114.488 115.700 -0.044 0.000 2.507 16 S HA -0.137 4.333 4.470 0.000 0.000 0.235 16 S C 1.244 175.733 174.600 -0.185 0.000 0.988 16 S CA 1.272 59.419 58.200 -0.087 0.000 0.944 16 S CB -0.671 62.477 63.200 -0.087 0.000 0.762 16 S HN 0.682 nan 8.310 nan 0.000 0.526 17 H N 1.312 120.251 119.070 -0.219 0.000 2.526 17 H HA 0.318 4.874 4.556 0.000 0.000 0.274 17 H C 0.124 175.355 175.328 -0.162 0.000 0.999 17 H CA 0.191 56.112 56.048 -0.213 0.000 1.157 17 H CB -0.192 29.409 29.762 -0.268 0.000 1.407 17 H HN 0.288 nan 8.280 nan 0.000 0.568 18 T N 1.415 115.935 114.554 -0.057 0.000 2.871 18 T HA -0.017 4.333 4.350 0.000 0.000 0.296 18 T C 1.191 175.837 174.700 -0.090 0.000 0.998 18 T CA 0.185 62.247 62.100 -0.064 0.000 1.162 18 T CB 0.803 69.647 68.868 -0.041 0.000 0.947 18 T HN 0.282 nan 8.240 nan 0.000 0.536 19 K N 1.303 121.615 120.400 -0.146 0.000 2.399 19 K HA 0.086 4.406 4.320 0.000 0.000 0.196 19 K C -0.001 176.537 176.600 -0.103 0.000 1.117 19 K CA 0.566 56.729 56.287 -0.207 0.000 0.965 19 K CB 0.506 32.773 32.500 -0.388 0.000 0.983 19 K HN 0.547 nan 8.250 nan 0.000 0.531 20 H N 0.831 119.893 119.070 -0.013 0.000 2.762 20 H HA 0.328 4.884 4.556 0.000 0.000 0.310 20 H C 0.049 175.372 175.328 -0.009 0.000 1.004 20 H CA -1.031 55.011 56.048 -0.010 0.000 1.267 20 H CB 0.313 30.070 29.762 -0.008 0.000 1.437 20 H HN -0.063 nan 8.280 nan 0.000 0.498 21 I N 2.060 122.695 120.570 0.109 0.000 2.996 21 I HA -0.149 4.021 4.170 0.000 0.000 0.310 21 I C 1.417 177.565 176.117 0.051 0.000 1.225 21 I CA 1.578 62.912 61.300 0.057 0.000 1.442 21 I CB 0.215 38.238 38.000 0.038 0.000 1.334 21 I HN 0.992 nan 8.210 nan 0.000 0.550 22 G N 3.965 112.788 108.800 0.038 0.000 2.179 22 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 22 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 22 G C 0.204 175.125 174.900 0.036 0.000 0.977 22 G CA 0.276 45.396 45.100 0.033 0.000 0.641 22 G HN 0.825 nan 8.290 nan 0.000 0.533 23 E N 1.004 121.230 120.200 0.045 0.000 2.392 23 E HA 0.533 4.883 4.350 0.000 0.000 0.259 23 E C 0.895 177.507 176.600 0.020 0.000 1.108 23 E CA -0.011 56.415 56.400 0.043 0.000 0.916 23 E CB 0.750 30.487 29.700 0.062 0.000 0.989 23 E HN 0.698 nan 8.360 nan 0.000 0.432 24 S N 1.103 116.814 115.700 0.019 0.000 2.624 24 S HA 0.318 4.788 4.470 0.000 0.000 0.263 24 S C 1.085 175.680 174.600 -0.008 0.000 1.287 24 S CA -0.296 57.910 58.200 0.010 0.000 0.990 24 S CB 1.383 64.593 63.200 0.017 0.000 0.950 24 S HN 0.744 nan 8.310 nan 0.000 0.561 25 A N 1.482 124.292 122.820 -0.017 0.000 1.969 25 A HA 0.016 4.337 4.320 0.000 0.000 0.218 25 A C 2.310 179.881 177.584 -0.022 0.000 1.169 25 A CA 1.636 53.648 52.037 -0.042 0.000 0.635 25 A CB -1.430 17.542 19.000 -0.046 0.000 0.810 25 A HN 0.813 nan 8.150 nan 0.000 0.445 26 S N 0.362 116.063 115.700 0.002 0.000 2.368 26 S HA -0.143 4.327 4.470 0.000 0.000 0.225 26 S C 1.573 176.187 174.600 0.023 0.000 1.030 26 S CA 1.364 59.577 58.200 0.022 0.000 0.999 26 S CB -0.383 62.838 63.200 0.035 0.000 0.844 26 S HN 0.625 nan 8.310 nan 0.000 0.459 27 D N 1.444 121.852 120.400 0.014 0.000 2.117 27 D HA -0.036 4.604 4.640 0.000 0.000 0.197 27 D C 1.885 178.179 176.300 -0.011 0.000 0.987 27 D CA 0.869 54.875 54.000 0.010 0.000 0.829 27 D CB -0.333 40.478 40.800 0.018 0.000 0.961 27 D HN 0.375 nan 8.370 nan 0.000 0.460 28 I N 0.645 121.198 120.570 -0.029 0.000 2.163 28 I HA -0.228 3.942 4.170 0.000 0.000 0.240 28 I C 2.570 178.655 176.117 -0.053 0.000 1.081 28 I CA 0.730 61.999 61.300 -0.053 0.000 1.353 28 I CB -0.302 37.655 38.000 -0.072 0.000 1.054 28 I HN -0.054 nan 8.210 nan 0.000 0.407 29 L N 0.294 121.492 121.223 -0.043 0.000 2.042 29 L HA -0.219 4.121 4.340 0.000 0.000 0.210 29 L C 2.827 179.707 176.870 0.016 0.000 1.076 29 L CA 1.495 56.316 54.840 -0.032 0.000 0.749 29 L CB -0.573 41.474 42.059 -0.020 0.000 0.893 29 L HN 0.172 nan 8.230 nan 0.000 0.432 30 R N -0.612 119.922 120.500 0.056 0.000 2.105 30 R HA -0.133 4.207 4.340 0.000 0.000 0.239 30 R C 1.560 177.900 176.300 0.066 0.000 1.135 30 R CA 0.788 56.958 56.100 0.116 0.000 0.967 30 R CB -0.216 30.145 30.300 0.102 0.000 0.861 30 R HN 0.276 nan 8.270 nan 0.000 0.442 34 K N 0.577 121.027 120.400 0.083 0.000 3.181 34 K HA -0.153 4.167 4.320 0.000 0.000 0.269 34 K C -0.667 176.027 176.600 0.156 0.000 1.097 34 K CA 0.715 57.052 56.287 0.083 0.000 0.783 34 K CB -1.414 31.122 32.500 0.061 0.000 1.267 34 K HN 0.334 nan 8.250 nan 0.000 0.484 35 F N 0.000 119.943 119.950 -0.011 0.000 2.286 35 F HA 0.000 4.527 4.527 0.000 0.000 0.279 35 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 35 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 35 F HN 0.000 nan 8.300 nan 0.000 0.574