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 2rmh_1_A DATA FIRST_RESID 4 DATA SEQUENCE FTLSLDVPTN IMNLLFNIAK AKNLRAQAAA NAHLMAQI 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 4 F HA 0.000 4.530 4.527 0.005 0.000 0.279 4 F C 0.000 175.802 175.800 0.003 0.000 0.967 4 F CA 0.000 58.002 58.000 0.003 0.000 1.383 4 F CB 0.000 39.002 39.000 0.003 0.000 1.145 5 T N 6.163 120.818 114.554 0.168 0.000 2.833 5 T HA -0.147 4.243 4.350 0.067 0.000 0.254 5 T C 0.800 175.555 174.700 0.091 0.000 0.972 5 T CA 1.294 63.451 62.100 0.095 0.000 1.246 5 T CB -1.032 67.878 68.868 0.070 0.000 0.949 5 T HN 0.869 9.649 8.240 0.181 -0.431 0.567 6 L N 6.868 128.140 121.223 0.082 0.000 3.851 6 L HA -0.437 3.940 4.340 0.062 0.000 0.438 6 L C -0.378 176.528 176.870 0.061 0.000 1.171 6 L CA 1.267 56.145 54.840 0.063 0.000 0.895 6 L CB -1.175 40.907 42.059 0.040 0.000 1.800 6 L HN 0.498 8.775 8.230 0.078 0.000 0.960 7 S N -3.419 112.336 115.700 0.092 0.000 2.857 7 S HA -0.297 4.186 4.470 0.023 0.000 0.268 7 S C 0.064 174.667 174.600 0.005 0.000 1.297 7 S CA 2.142 60.362 58.200 0.033 0.000 1.280 7 S CB -0.382 62.819 63.200 0.002 0.000 1.562 7 S HN -0.044 8.342 8.310 0.154 0.017 0.661 8 L N -3.758 117.489 121.223 0.039 0.000 3.064 8 L HA 0.406 4.748 4.340 0.003 0.000 0.233 8 L C -1.293 175.608 176.870 0.052 0.000 1.333 8 L CA -0.179 54.677 54.840 0.027 0.000 1.140 8 L CB -0.252 41.822 42.059 0.025 0.000 1.519 8 L HN -0.102 7.958 8.230 0.061 0.206 0.493 9 D N 0.629 121.070 120.400 0.070 0.000 2.517 9 D HA 0.203 4.907 4.640 0.106 0.000 0.301 9 D C -1.116 175.231 176.300 0.079 0.000 1.202 9 D CA 0.321 54.400 54.000 0.132 0.000 0.910 9 D CB 0.105 41.094 40.800 0.316 0.000 1.021 9 D HN -0.614 7.691 8.370 0.030 0.083 0.499 10 V N 2.589 122.525 119.914 0.036 0.000 2.572 10 V HA 0.324 4.454 4.120 0.016 0.000 0.274 10 V C -2.368 173.752 176.094 0.044 0.000 1.075 10 V CA -3.890 58.421 62.300 0.019 0.000 1.237 10 V CB 1.023 32.835 31.823 -0.018 0.000 1.517 10 V HN -0.212 8.001 8.190 0.038 0.000 0.616 11 P HA 0.244 4.690 4.420 0.042 0.000 0.274 11 P C 0.217 177.547 177.300 0.051 0.000 1.256 11 P CA -0.610 62.521 63.100 0.051 0.000 0.795 11 P CB 0.854 32.587 31.700 0.054 0.000 1.038 12 T N 1.690 116.267 114.554 0.038 0.000 2.685 12 T HA -0.474 3.895 4.350 0.032 0.000 0.268 12 T C 1.673 176.396 174.700 0.038 0.000 1.034 12 T CA 5.335 67.453 62.100 0.031 0.000 1.149 12 T CB -0.315 68.562 68.868 0.016 0.000 0.860 12 T HN 0.292 8.551 8.240 0.032 0.000 0.449 13 N N -0.201 118.523 118.700 0.040 0.000 2.381 13 N HA -0.160 4.602 4.740 0.036 0.000 0.182 13 N C 1.265 176.812 175.510 0.061 0.000 1.025 13 N CA 2.779 55.855 53.050 0.044 0.000 0.888 13 N CB -0.609 37.901 38.487 0.040 0.000 0.965 13 N HN 0.409 8.802 8.380 0.038 0.010 0.438 14 I N 0.226 120.841 120.570 0.074 0.000 2.729 14 I HA -0.228 4.002 4.170 0.099 0.000 0.256 14 I C 0.912 177.082 176.117 0.089 0.000 1.115 14 I CA 2.397 63.753 61.300 0.093 0.000 1.446 14 I CB 0.713 38.783 38.000 0.117 0.000 1.176 14 I HN -0.103 7.974 8.210 0.069 0.175 0.446 15 M N 1.064 120.719 119.600 0.092 0.000 2.073 15 M HA -0.619 3.945 4.480 0.140 0.000 0.258 15 M C 1.923 178.344 176.300 0.201 0.000 1.070 15 M CA 4.611 59.998 55.300 0.145 0.000 1.103 15 M CB -0.550 32.130 32.600 0.134 0.000 1.321 15 M HN 1.013 9.216 8.290 0.078 0.134 0.405 16 N N -0.914 117.857 118.700 0.117 0.000 2.069 16 N HA -0.310 4.480 4.740 0.083 0.000 0.191 16 N C 2.538 178.123 175.510 0.125 0.000 1.031 16 N CA 3.698 56.804 53.050 0.094 0.000 0.852 16 N CB -0.183 38.325 38.487 0.034 0.000 1.018 16 N HN -0.337 8.091 8.380 0.080 0.000 0.423 17 L N -0.853 120.429 121.223 0.098 0.000 1.994 17 L HA -0.308 4.078 4.340 0.076 0.000 0.208 17 L C 2.045 178.969 176.870 0.090 0.000 1.071 17 L CA 2.772 57.664 54.840 0.085 0.000 0.745 17 L CB -0.131 41.973 42.059 0.075 0.000 0.892 17 L HN -0.754 7.462 8.230 0.088 0.066 0.431 18 L N -0.336 120.939 121.223 0.086 0.000 2.012 18 L HA -0.416 3.932 4.340 0.014 0.000 0.210 18 L C 1.615 178.504 176.870 0.030 0.000 1.073 18 L CA 3.679 58.538 54.840 0.033 0.000 0.748 18 L CB -0.406 41.645 42.059 -0.012 0.000 0.891 18 L HN 0.705 8.863 8.230 0.093 0.128 0.431 19 F N -1.361 118.584 119.950 -0.009 0.000 2.126 19 F HA -0.512 4.007 4.527 -0.013 0.000 0.299 19 F C 2.297 178.095 175.800 -0.004 0.000 1.096 19 F CA 4.802 62.797 58.000 -0.009 0.000 1.255 19 F CB -0.267 38.729 39.000 -0.007 0.000 0.997 19 F HN 0.765 9.110 8.300 0.282 0.125 0.479 20 N N -0.011 118.811 118.700 0.203 0.000 2.135 20 N HA -0.279 4.541 4.740 0.132 0.000 0.186 20 N C 2.201 177.752 175.510 0.068 0.000 1.027 20 N CA 3.571 56.693 53.050 0.120 0.000 0.849 20 N CB 0.582 39.121 38.487 0.087 0.000 1.002 20 N HN -0.179 8.127 8.380 0.203 0.196 0.425 21 I N 0.614 121.214 120.570 0.050 0.000 2.091 21 I HA -0.493 3.693 4.170 0.027 0.000 0.239 21 I C 1.568 177.686 176.117 0.002 0.000 1.061 21 I CA 3.049 64.363 61.300 0.024 0.000 1.317 21 I CB -1.263 36.749 38.000 0.020 0.000 1.031 21 I HN 0.642 8.770 8.210 0.062 0.120 0.401 22 A N -1.246 121.557 122.820 -0.028 0.000 1.948 22 A HA -0.400 3.887 4.320 -0.054 0.000 0.220 22 A C 2.370 179.934 177.584 -0.033 0.000 1.177 22 A CA 3.599 55.599 52.037 -0.062 0.000 0.636 22 A CB -0.979 17.932 19.000 -0.149 0.000 0.815 22 A HN 0.592 8.615 8.150 -0.034 0.106 0.449 23 K N -0.808 119.595 120.400 0.004 0.000 1.985 23 K HA -0.273 4.063 4.320 0.027 0.000 0.210 23 K C 2.378 178.992 176.600 0.023 0.000 1.047 23 K CA 2.353 58.661 56.287 0.035 0.000 0.932 23 K CB -0.288 32.264 32.500 0.086 0.000 0.716 23 K HN -0.415 7.742 8.250 0.020 0.105 0.439 24 A N -1.324 121.511 122.820 0.025 0.000 1.929 24 A HA -0.198 4.134 4.320 0.019 0.000 0.216 24 A C 2.370 179.960 177.584 0.010 0.000 1.176 24 A CA 3.235 55.283 52.037 0.019 0.000 0.628 24 A CB -0.678 18.334 19.000 0.021 0.000 0.816 24 A HN 0.535 8.595 8.150 0.032 0.109 0.444 25 K N -1.472 118.931 120.400 0.005 0.000 2.025 25 K HA -0.316 4.006 4.320 0.003 0.000 0.207 25 K C 2.231 178.828 176.600 -0.004 0.000 1.049 25 K CA 3.272 59.559 56.287 -0.000 0.000 0.933 25 K CB 0.015 32.511 32.500 -0.006 0.000 0.714 25 K HN 0.571 8.708 8.250 0.005 0.117 0.438 26 N N -0.564 118.131 118.700 -0.009 0.000 2.188 26 N HA -0.235 4.498 4.740 -0.012 0.000 0.184 26 N C 1.988 177.496 175.510 -0.003 0.000 1.018 26 N CA 3.040 56.083 53.050 -0.011 0.000 0.858 26 N CB -0.521 37.955 38.487 -0.019 0.000 0.989 26 N HN -0.161 8.101 8.380 -0.012 0.111 0.426 27 L N 0.630 121.854 121.223 0.002 0.000 1.971 27 L HA -0.455 3.887 4.340 0.004 0.000 0.215 27 L C 2.421 179.294 176.870 0.003 0.000 1.072 27 L CA 3.410 58.252 54.840 0.005 0.000 0.758 27 L CB -0.322 41.743 42.059 0.010 0.000 0.889 27 L HN -0.154 8.078 8.230 0.003 0.000 0.433 28 R N -2.896 117.607 120.500 0.005 0.000 2.148 28 R HA -0.273 4.070 4.340 0.005 0.000 0.227 28 R C 2.309 178.611 176.300 0.005 0.000 1.103 28 R CA 2.852 58.955 56.100 0.005 0.000 0.983 28 R CB -0.057 30.247 30.300 0.007 0.000 0.874 28 R HN -0.141 8.132 8.270 0.006 0.000 0.451 29 A N 0.094 122.916 122.820 0.003 0.000 1.873 29 A HA -0.169 4.154 4.320 0.006 0.000 0.215 29 A C 1.878 179.464 177.584 0.003 0.000 1.186 29 A CA 3.159 55.198 52.037 0.003 0.000 0.616 29 A CB -0.696 18.303 19.000 -0.001 0.000 0.823 29 A HN 0.126 8.145 8.150 0.001 0.131 0.442 30 Q N -3.157 116.642 119.800 -0.000 0.000 2.444 30 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 30 Q C -0.176 175.821 176.000 -0.004 0.000 0.948 30 Q CA 2.155 57.957 55.803 -0.002 0.000 0.946 30 Q CB 0.034 28.770 28.738 -0.004 0.000 1.027 30 Q HN 0.402 8.562 8.270 -0.001 0.108 0.513 31 A N -2.033 120.786 122.820 -0.002 0.000 1.938 31 A HA 0.166 4.479 4.320 -0.011 0.000 0.207 31 A C 0.626 178.207 177.584 -0.005 0.000 1.292 31 A CA 1.441 53.474 52.037 -0.006 0.000 0.700 31 A CB 0.889 19.888 19.000 -0.003 0.000 0.947 31 A HN -0.592 7.357 8.150 0.000 0.201 0.476 32 A N -3.809 119.013 122.820 0.004 0.000 2.132 32 A HA -0.079 4.248 4.320 0.010 0.000 0.213 32 A C 0.071 177.670 177.584 0.026 0.000 1.154 32 A CA 1.699 53.744 52.037 0.013 0.000 0.753 32 A CB 0.595 19.604 19.000 0.015 0.000 0.826 32 A HN 0.459 8.482 8.150 0.005 0.130 0.469 33 A N -3.314 119.519 122.820 0.022 0.000 2.431 33 A HA 0.081 4.431 4.320 0.050 0.000 0.239 33 A C -0.158 177.445 177.584 0.032 0.000 1.230 33 A CA 1.334 53.391 52.037 0.033 0.000 0.928 33 A CB -0.481 18.533 19.000 0.022 0.000 1.006 33 A HN -0.087 7.977 8.150 0.013 0.093 0.520 34 N N -0.947 117.761 118.700 0.014 0.000 2.322 34 N HA -0.132 4.617 4.740 0.014 0.000 0.186 34 N C 0.856 176.359 175.510 -0.012 0.000 1.037 34 N CA 0.683 53.735 53.050 0.004 0.000 0.869 34 N CB -0.024 38.458 38.487 -0.009 0.000 1.036 34 N HN -0.234 8.149 8.380 0.005 0.000 0.439 35 A N 0.209 122.989 122.820 -0.067 0.000 2.430 35 A HA 0.134 4.348 4.320 -0.177 0.000 0.243 35 A C -0.936 176.368 177.584 -0.466 0.000 1.254 35 A CA -0.247 51.664 52.037 -0.208 0.000 0.914 35 A CB -0.041 18.844 19.000 -0.192 0.000 0.998 35 A HN -0.048 8.069 8.150 -0.055 0.000 0.515 36 H N -6.524 112.546 119.070 -0.000 0.000 2.806 36 H HA -0.417 4.291 4.556 0.000 -0.152 0.303 36 H C -0.834 174.494 175.328 0.000 0.000 1.089 36 H CA 0.410 56.458 56.048 0.000 0.000 1.165 36 H CB -3.224 26.538 29.762 -0.000 0.000 1.350 36 H HN 0.042 8.268 8.280 0.022 0.068 0.373 37 L N -10.505 110.649 121.223 -0.115 0.000 3.982 37 L HA 0.407 5.019 4.340 0.010 -0.267 0.402 37 L C -1.451 175.378 176.870 -0.068 0.000 1.254 37 L CA -0.018 54.783 54.840 -0.065 0.000 1.286 37 L CB 0.436 42.439 42.059 -0.093 0.000 1.420 37 L HN -0.519 7.565 8.230 -0.146 0.059 0.591 38 M N 1.040 120.603 119.600 -0.061 0.000 2.495 38 M HA 0.009 4.460 4.480 -0.048 0.000 0.237 38 M C -0.316 175.972 176.300 -0.021 0.000 1.131 38 M CA 1.580 56.854 55.300 -0.044 0.000 1.032 38 M CB 0.285 32.858 32.600 -0.045 0.000 1.513 38 M HN -0.317 7.939 8.290 -0.058 0.000 0.488 39 A N -2.697 120.116 122.820 -0.010 0.000 2.855 39 A HA 0.240 4.559 4.320 -0.003 0.000 0.301 39 A C -0.502 177.084 177.584 0.003 0.000 1.076 39 A CA 0.114 52.150 52.037 -0.001 0.000 1.004 39 A CB -0.711 18.291 19.000 0.004 0.000 1.152 39 A HN -0.304 7.778 8.150 -0.010 0.062 0.531 40 Q N -0.745 119.055 119.800 0.001 0.000 2.514 40 Q HA -0.031 4.314 4.340 0.009 0.000 0.208 40 Q C 0.347 176.348 176.000 0.003 0.000 0.938 40 Q CA -0.211 55.595 55.803 0.005 0.000 0.892 40 Q CB 0.524 29.266 28.738 0.007 0.000 1.050 40 Q HN 0.227 8.432 8.270 -0.005 0.062 0.595 41 I N 0.000 120.569 120.570 -0.001 0.000 0.000 41 I HA 0.000 4.168 4.170 -0.003 0.000 0.000 41 I CA 0.000 61.299 61.300 -0.001 0.000 0.000 41 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 41 I HN 0.000 8.208 8.210 -0.004 0.000 0.000