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 2g9j_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMDAIKKKMQ MLKLDNYHLE NEVARLKKLV GER 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 M N 2.036 121.638 119.600 0.003 0.000 2.869 1 M HA 0.145 4.626 4.480 0.003 0.000 0.299 1 M C -0.376 175.926 176.300 0.004 0.000 1.508 1 M CA -2.855 52.447 55.300 0.003 0.000 1.551 1 M CB -0.186 32.416 32.600 0.003 0.000 1.384 1 M HN -0.091 8.201 8.290 0.003 0.000 0.491 2 D N 7.335 127.738 120.400 0.003 0.000 2.149 2 D HA -0.454 4.189 4.640 0.004 0.000 0.194 2 D C 0.623 176.926 176.300 0.005 0.000 1.001 2 D CA 3.934 57.936 54.000 0.004 0.000 0.849 2 D CB 0.345 41.147 40.800 0.003 0.000 0.939 2 D HN 0.123 8.495 8.370 0.003 0.000 0.449 3 A N -0.678 122.145 122.820 0.005 0.000 1.837 3 A HA -0.308 4.015 4.320 0.006 0.000 0.216 3 A C 1.898 179.486 177.584 0.007 0.000 1.210 3 A CA 3.071 55.112 52.037 0.005 0.000 0.632 3 A CB -0.891 18.112 19.000 0.005 0.000 0.843 3 A HN -0.048 8.086 8.150 0.004 0.019 0.448 4 I N -1.885 118.688 120.570 0.006 0.000 2.439 4 I HA -0.331 3.844 4.170 0.008 0.000 0.251 4 I C 1.586 177.708 176.117 0.009 0.000 1.139 4 I CA 2.410 63.715 61.300 0.007 0.000 1.438 4 I CB -0.096 37.908 38.000 0.007 0.000 1.085 4 I HN -0.353 7.861 8.210 0.005 0.000 0.427 5 K N 0.983 121.388 120.400 0.007 0.000 2.001 5 K HA -0.339 3.986 4.320 0.008 0.000 0.214 5 K C 2.555 179.160 176.600 0.009 0.000 1.050 5 K CA 3.496 59.787 56.287 0.007 0.000 0.934 5 K CB -0.801 31.702 32.500 0.005 0.000 0.718 5 K HN -0.192 8.044 8.250 0.006 0.018 0.443 6 K N -1.397 119.008 120.400 0.008 0.000 2.155 6 K HA -0.225 4.100 4.320 0.008 0.000 0.203 6 K C 2.451 179.059 176.600 0.013 0.000 1.052 6 K CA 3.110 59.402 56.287 0.009 0.000 0.948 6 K CB 0.025 32.529 32.500 0.008 0.000 0.728 6 K HN -0.266 7.988 8.250 0.007 0.000 0.448 7 K N 0.144 120.551 120.400 0.012 0.000 2.155 7 K HA -0.222 4.107 4.320 0.016 0.000 0.203 7 K C 1.935 178.546 176.600 0.018 0.000 1.052 7 K CA 3.217 59.513 56.287 0.015 0.000 0.948 7 K CB -0.078 32.429 32.500 0.012 0.000 0.728 7 K HN -0.221 7.945 8.250 0.011 0.091 0.448 8 M N 0.407 120.018 119.600 0.017 0.000 2.175 8 M HA -0.411 4.082 4.480 0.023 0.000 0.264 8 M C 1.253 177.571 176.300 0.030 0.000 1.063 8 M CA 3.770 59.084 55.300 0.023 0.000 1.119 8 M CB -0.175 32.437 32.600 0.020 0.000 1.377 8 M HN 0.404 8.590 8.290 0.015 0.112 0.415 9 Q N -0.088 119.726 119.800 0.023 0.000 2.030 9 Q HA -0.402 3.952 4.340 0.023 0.000 0.204 9 Q C 2.235 178.254 176.000 0.033 0.000 0.986 9 Q CA 3.422 59.238 55.803 0.022 0.000 0.843 9 Q CB -0.152 28.593 28.738 0.011 0.000 0.904 9 Q HN -0.540 7.741 8.270 0.018 0.000 0.420 10 M N -0.011 119.608 119.600 0.031 0.000 2.108 10 M HA -0.391 4.116 4.480 0.044 0.000 0.261 10 M C 2.014 178.341 176.300 0.045 0.000 1.066 10 M CA 3.522 58.845 55.300 0.039 0.000 1.107 10 M CB 0.076 32.695 32.600 0.031 0.000 1.356 10 M HN -0.279 8.026 8.290 0.024 0.000 0.406 11 L N -0.243 121.002 121.223 0.037 0.000 1.956 11 L HA -0.464 3.889 4.340 0.021 0.000 0.216 11 L C 1.455 178.351 176.870 0.044 0.000 1.073 11 L CA 3.911 58.769 54.840 0.030 0.000 0.762 11 L CB -0.377 41.697 42.059 0.024 0.000 0.889 11 L HN 0.468 8.529 8.230 0.031 0.188 0.433 12 K N -2.127 118.322 120.400 0.082 0.000 2.217 12 K HA -0.326 4.071 4.320 0.127 0.000 0.202 12 K C 2.579 179.324 176.600 0.242 0.000 1.051 12 K CA 3.206 59.600 56.287 0.178 0.000 0.952 12 K CB -0.063 32.583 32.500 0.244 0.000 0.736 12 K HN -0.107 8.185 8.250 0.071 0.000 0.453 13 L N -0.411 120.891 121.223 0.132 0.000 2.046 13 L HA -0.462 3.950 4.340 0.120 0.000 0.208 13 L C 1.780 178.741 176.870 0.153 0.000 1.077 13 L CA 3.253 58.169 54.840 0.127 0.000 0.747 13 L CB -0.517 41.593 42.059 0.086 0.000 0.896 13 L HN 0.245 8.516 8.230 0.092 0.014 0.432 14 D N -0.750 119.698 120.400 0.079 0.000 2.097 14 D HA -0.242 4.484 4.640 0.142 0.000 0.197 14 D C 2.513 178.540 176.300 -0.456 0.000 0.984 14 D CA 3.029 56.980 54.000 -0.082 0.000 0.826 14 D CB 0.357 41.160 40.800 0.005 0.000 0.973 14 D HN -0.234 8.180 8.370 0.074 0.000 0.460 15 N N -0.278 118.307 118.700 -0.191 0.000 2.309 15 N HA -0.277 4.301 4.740 -0.270 0.000 0.182 15 N C 2.416 177.797 175.510 -0.215 0.000 1.018 15 N CA 3.273 56.195 53.050 -0.213 0.000 0.876 15 N CB 0.444 38.848 38.487 -0.138 0.000 0.972 15 N HN -0.022 8.316 8.380 -0.069 0.000 0.434 16 Y N 0.210 120.428 120.300 -0.137 0.000 2.200 16 Y HA -0.298 4.374 4.550 -0.052 -0.154 0.290 16 Y C 1.974 177.853 175.900 -0.035 0.000 1.137 16 Y CA 4.695 62.758 58.100 -0.062 0.000 1.163 16 Y CB -0.092 38.360 38.460 -0.013 0.000 0.988 16 Y HN 0.457 8.692 8.280 0.140 0.128 0.518 17 H N -1.384 117.775 119.070 0.149 0.000 2.495 17 H HA -0.232 4.379 4.556 0.092 0.000 0.287 17 H C 2.007 177.361 175.328 0.044 0.000 1.033 17 H CA 2.214 58.312 56.048 0.083 0.000 1.307 17 H CB -0.781 29.017 29.762 0.060 0.000 1.401 17 H HN -0.324 7.981 8.280 0.043 0.000 0.555 18 L N 1.239 122.299 121.223 -0.271 0.000 2.044 18 L HA -0.186 4.169 4.340 0.025 0.000 0.205 18 L C 1.225 178.059 176.870 -0.061 0.000 1.075 18 L CA 3.035 57.792 54.840 -0.137 0.000 0.747 18 L CB 0.030 41.940 42.059 -0.248 0.000 0.903 18 L HN -0.189 7.593 8.230 -0.536 0.127 0.435 19 E N -1.194 118.942 120.200 -0.107 0.000 2.150 19 E HA -0.428 3.873 4.350 -0.082 0.000 0.193 19 E C 2.606 179.187 176.600 -0.031 0.000 0.985 19 E CA 2.994 59.336 56.400 -0.096 0.000 0.814 19 E CB -0.752 28.834 29.700 -0.191 0.000 0.752 19 E HN 0.596 8.746 8.360 -0.161 0.113 0.466 20 N N 0.262 118.973 118.700 0.018 0.000 2.142 20 N HA -0.298 4.469 4.740 0.046 0.000 0.186 20 N C 1.830 177.370 175.510 0.050 0.000 1.023 20 N CA 3.710 56.794 53.050 0.057 0.000 0.852 20 N CB 0.051 38.602 38.487 0.106 0.000 0.998 20 N HN 0.064 8.345 8.380 0.024 0.114 0.424 21 E N 1.273 121.511 120.200 0.064 0.000 2.031 21 E HA -0.267 4.116 4.350 0.054 0.000 0.193 21 E C 2.189 178.808 176.600 0.030 0.000 0.994 21 E CA 3.000 59.435 56.400 0.058 0.000 0.800 21 E CB 0.094 29.847 29.700 0.088 0.000 0.752 21 E HN -0.426 7.806 8.360 0.083 0.177 0.447 22 V N -0.085 119.838 119.914 0.016 0.000 2.490 22 V HA -0.424 3.701 4.120 0.007 0.000 0.250 22 V C 1.375 177.469 176.094 -0.000 0.000 1.061 22 V CA 3.216 65.518 62.300 0.002 0.000 1.064 22 V CB -0.203 31.612 31.823 -0.013 0.000 0.670 22 V HN 0.364 8.453 8.190 0.013 0.109 0.461 23 A N -0.412 122.408 122.820 -0.000 0.000 1.873 23 A HA -0.278 4.040 4.320 -0.005 0.000 0.215 23 A C 2.003 179.592 177.584 0.007 0.000 1.186 23 A CA 3.343 55.380 52.037 0.001 0.000 0.616 23 A CB -0.717 18.284 19.000 0.002 0.000 0.823 23 A HN -0.019 8.114 8.150 0.001 0.018 0.442 24 R N -2.812 117.697 120.500 0.014 0.000 2.148 24 R HA -0.306 4.041 4.340 0.013 0.000 0.223 24 R C 2.422 178.729 176.300 0.012 0.000 1.088 24 R CA 2.934 59.043 56.100 0.015 0.000 0.985 24 R CB -0.023 30.289 30.300 0.021 0.000 0.880 24 R HN -0.523 7.758 8.270 0.018 0.000 0.451 25 L N 0.798 122.028 121.223 0.012 0.000 2.027 25 L HA -0.252 4.094 4.340 0.011 0.000 0.206 25 L C 0.884 177.757 176.870 0.006 0.000 1.074 25 L CA 3.232 58.078 54.840 0.010 0.000 0.745 25 L CB -0.115 41.951 42.059 0.011 0.000 0.898 25 L HN 0.490 8.527 8.230 0.014 0.202 0.433 26 K N -2.547 117.855 120.400 0.003 0.000 2.211 26 K HA -0.373 3.948 4.320 0.001 0.000 0.203 26 K C 2.313 178.914 176.600 0.002 0.000 1.050 26 K CA 2.928 59.216 56.287 0.001 0.000 0.945 26 K CB -0.752 31.747 32.500 -0.002 0.000 0.732 26 K HN 0.380 8.516 8.250 0.003 0.116 0.451 27 K N 0.484 120.886 120.400 0.003 0.000 2.057 27 K HA -0.249 4.073 4.320 0.003 0.000 0.207 27 K C 2.212 178.815 176.600 0.004 0.000 1.049 27 K CA 2.925 59.214 56.287 0.004 0.000 0.931 27 K CB -0.003 32.500 32.500 0.006 0.000 0.714 27 K HN -0.624 7.534 8.250 0.004 0.095 0.440 28 L N -1.291 119.935 121.223 0.005 0.000 2.191 28 L HA -0.196 4.147 4.340 0.005 0.000 0.212 28 L C 2.089 178.961 176.870 0.004 0.000 1.103 28 L CA 2.734 57.577 54.840 0.005 0.000 0.769 28 L CB -0.801 41.261 42.059 0.006 0.000 0.908 28 L HN -0.336 7.813 8.230 0.006 0.085 0.438 29 V N -1.281 118.634 119.914 0.003 0.000 2.515 29 V HA -0.305 3.816 4.120 0.002 0.000 0.250 29 V C 1.765 177.860 176.094 0.001 0.000 1.058 29 V CA 3.774 66.075 62.300 0.002 0.000 1.064 29 V CB -1.074 30.750 31.823 0.001 0.000 0.675 29 V HN 0.037 8.112 8.190 0.003 0.117 0.461 30 G N -0.540 108.261 108.800 0.002 0.000 2.448 30 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 30 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 30 G C 0.742 175.643 174.900 0.002 0.000 1.135 30 G CA 1.042 46.143 45.100 0.001 0.000 0.784 30 G HN -0.290 7.889 8.290 0.002 0.112 0.543 31 E N 0.322 120.523 120.200 0.002 0.000 2.152 31 E HA -0.068 4.284 4.350 0.002 0.000 0.192 31 E C 0.176 176.778 176.600 0.002 0.000 0.983 31 E CA 1.387 57.789 56.400 0.002 0.000 0.818 31 E CB 0.547 30.249 29.700 0.003 0.000 0.758 31 E HN -0.406 7.805 8.360 0.003 0.150 0.467 32 R N 0.000 120.501 120.500 0.002 0.000 2.786 32 R HA 0.000 4.341 4.340 0.002 0.000 0.208 32 R CA 0.000 56.101 56.100 0.002 0.000 0.921 32 R CB 0.000 30.301 30.300 0.002 0.000 0.687 32 R HN 0.000 8.172 8.270 0.002 0.099 0.535