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 2rmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEMGSKGVT AGKIASNVQK KLTRAQEKVL QKLY 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 0.514 123.334 122.820 0.000 0.000 2.806 2 A HA 0.135 4.455 4.320 0.000 0.000 0.310 2 A C -1.086 176.498 177.584 0.000 0.000 1.169 2 A CA -0.368 51.669 52.037 0.000 0.000 0.621 2 A CB 1.029 20.029 19.000 0.000 0.000 1.412 2 A HN -0.067 8.083 8.150 0.000 0.000 0.576 3 E N -1.023 119.177 120.200 0.000 0.000 2.046 3 E HA -0.068 4.282 4.350 0.000 0.000 0.190 3 E C -0.096 176.504 176.600 0.000 0.000 0.982 3 E CA 0.703 57.103 56.400 0.000 0.000 0.800 3 E CB 0.093 29.793 29.700 0.000 0.000 0.756 3 E HN 0.130 8.490 8.360 0.000 0.000 0.449 4 M N -0.608 118.993 119.600 0.000 0.000 2.460 4 M HA -0.297 4.184 4.480 0.000 0.000 0.182 4 M C -0.349 175.951 176.300 0.000 0.000 0.903 4 M CA -0.311 54.989 55.300 0.000 0.000 0.555 4 M CB -1.456 31.144 32.600 0.000 0.000 1.106 4 M HN -0.028 8.262 8.290 0.000 0.000 0.867 5 G N -1.388 107.413 108.800 0.000 0.000 2.948 5 G HA2 -0.042 3.918 3.960 0.000 0.000 0.174 5 G HA3 -0.042 3.918 3.960 0.000 0.000 0.174 5 G C 0.341 175.241 174.900 0.000 0.000 1.839 5 G CA -0.350 44.750 45.100 0.000 0.000 0.908 5 G HN 0.223 8.513 8.290 0.000 0.000 0.419 6 S N 0.714 116.414 115.700 0.000 0.000 2.607 6 S HA -0.129 4.341 4.470 0.000 0.000 0.224 6 S C 1.183 175.784 174.600 0.000 0.000 0.969 6 S CA 1.489 59.689 58.200 0.000 0.000 0.927 6 S CB -0.266 62.934 63.200 0.000 0.000 0.772 6 S HN 0.364 8.674 8.310 0.000 0.000 0.533 7 K N 0.869 121.269 120.400 0.000 0.000 2.044 7 K HA -0.052 4.268 4.320 0.000 0.000 0.204 7 K C 2.111 178.711 176.600 0.000 0.000 1.045 7 K CA 2.588 58.875 56.287 0.000 0.000 0.951 7 K CB -0.253 32.248 32.500 0.000 0.000 0.738 7 K HN -0.143 8.013 8.250 0.000 0.094 0.443 8 G N -1.730 107.071 108.800 0.000 0.000 2.403 8 G HA2 -0.081 3.880 3.960 0.000 0.000 0.216 8 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 8 G C 1.136 176.036 174.900 0.000 0.000 1.154 8 G CA 1.696 46.796 45.100 0.000 0.000 0.784 8 G HN -0.054 8.236 8.290 0.000 0.000 0.538 9 V N -3.287 116.628 119.914 0.000 0.000 2.667 9 V HA -0.163 3.957 4.120 0.000 0.000 0.252 9 V C 0.850 176.944 176.094 0.000 0.000 1.065 9 V CA 2.686 64.986 62.300 0.000 0.000 1.083 9 V CB -0.492 31.331 31.823 0.000 0.000 0.692 9 V HN -0.788 7.402 8.190 0.000 0.000 0.468 10 T N 1.632 116.187 114.554 0.000 0.000 2.898 10 T HA -0.091 4.259 4.350 0.000 0.000 0.241 10 T C 1.722 176.423 174.700 0.001 0.000 1.024 10 T CA 3.255 65.356 62.100 0.000 0.000 1.174 10 T CB 0.359 69.227 68.868 0.000 0.000 0.873 10 T HN -0.878 7.336 8.240 0.000 0.027 0.422 11 A N 0.944 123.764 122.820 0.001 0.000 2.024 11 A HA -0.172 4.149 4.320 0.001 0.000 0.220 11 A C 1.813 179.397 177.584 0.001 0.000 1.164 11 A CA 2.648 54.685 52.037 0.001 0.000 0.643 11 A CB -0.791 18.209 19.000 0.001 0.000 0.806 11 A HN -0.028 8.122 8.150 0.001 0.000 0.451 12 G N -2.888 105.912 108.800 0.001 0.000 2.422 12 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 12 G HA3 -0.327 3.736 3.960 0.001 -0.102 0.218 12 G C 0.848 175.749 174.900 0.001 0.000 1.140 12 G CA 1.656 46.757 45.100 0.001 0.000 0.775 12 G HN -0.277 7.979 8.290 0.001 0.035 0.545 13 K N 2.329 122.730 120.400 0.001 0.000 2.097 13 K HA -0.193 4.127 4.320 0.001 0.000 0.205 13 K C 2.055 178.655 176.600 0.001 0.000 1.050 13 K CA 2.482 58.769 56.287 0.001 0.000 0.938 13 K CB -0.214 32.286 32.500 0.001 0.000 0.718 13 K HN -0.430 7.685 8.250 0.001 0.135 0.442 14 I N -0.429 120.142 120.570 0.001 0.000 2.252 14 I HA -0.455 3.716 4.170 0.001 0.000 0.245 14 I C 1.335 177.453 176.117 0.001 0.000 1.102 14 I CA 3.154 64.455 61.300 0.001 0.000 1.385 14 I CB -0.566 37.435 38.000 0.001 0.000 1.064 14 I HN -0.759 7.451 8.210 0.001 0.000 0.414 15 A N -0.719 122.102 122.820 0.001 0.000 1.865 15 A HA -0.407 3.914 4.320 0.001 0.000 0.217 15 A C 2.207 179.791 177.584 0.001 0.000 1.191 15 A CA 3.573 55.611 52.037 0.001 0.000 0.623 15 A CB -1.190 17.810 19.000 0.001 0.000 0.826 15 A HN -0.430 7.721 8.150 0.001 0.000 0.444 16 S N -1.949 113.752 115.700 0.001 0.000 2.382 16 S HA -0.316 4.155 4.470 0.001 0.000 0.228 16 S C 2.320 176.920 174.600 0.001 0.000 1.027 16 S CA 3.414 61.614 58.200 0.001 0.000 0.991 16 S CB -0.417 62.783 63.200 0.001 0.000 0.823 16 S HN -0.517 7.794 8.310 0.001 0.000 0.469 17 N N 1.429 120.130 118.700 0.001 0.000 2.106 17 N HA -0.216 4.524 4.740 0.001 0.000 0.188 17 N C 2.452 177.963 175.510 0.002 0.000 1.029 17 N CA 3.057 56.107 53.050 0.001 0.000 0.848 17 N CB 0.499 38.987 38.487 0.001 0.000 1.007 17 N HN -0.568 7.700 8.380 0.001 0.113 0.423 18 V N -2.098 117.817 119.914 0.002 0.000 2.490 18 V HA -0.485 3.637 4.120 0.002 0.000 0.250 18 V C 1.303 177.398 176.094 0.002 0.000 1.061 18 V CA 3.656 65.958 62.300 0.002 0.000 1.064 18 V CB -0.402 31.423 31.823 0.002 0.000 0.670 18 V HN 0.289 8.479 8.190 0.002 0.000 0.461 19 Q N -0.232 119.570 119.800 0.002 0.000 2.135 19 Q HA -0.349 3.993 4.340 0.003 0.000 0.204 19 Q C 2.128 178.129 176.000 0.002 0.000 0.981 19 Q CA 3.556 59.360 55.803 0.002 0.000 0.856 19 Q CB -0.188 28.551 28.738 0.002 0.000 0.902 19 Q HN -0.151 8.102 8.270 0.002 0.018 0.425 20 K N -2.166 118.236 120.400 0.002 0.000 2.097 20 K HA -0.300 4.021 4.320 0.002 0.000 0.206 20 K C 2.037 178.638 176.600 0.003 0.000 1.049 20 K CA 2.600 58.889 56.287 0.002 0.000 0.933 20 K CB -0.838 31.662 32.500 0.001 0.000 0.717 20 K HN -0.547 7.595 8.250 0.002 0.108 0.442 21 K N -0.127 120.275 120.400 0.003 0.000 2.148 21 K HA -0.185 4.137 4.320 0.004 0.000 0.204 21 K C 2.252 178.855 176.600 0.005 0.000 1.050 21 K CA 2.547 58.837 56.287 0.004 0.000 0.942 21 K CB -0.788 31.714 32.500 0.003 0.000 0.724 21 K HN -0.811 7.331 8.250 0.003 0.110 0.446 22 L N -1.275 119.951 121.223 0.005 0.000 2.109 22 L HA -0.203 4.141 4.340 0.006 0.000 0.207 22 L C 2.126 179.000 176.870 0.007 0.000 1.086 22 L CA 2.740 57.583 54.840 0.006 0.000 0.760 22 L CB -0.247 41.815 42.059 0.005 0.000 0.910 22 L HN -0.504 7.603 8.230 0.004 0.125 0.437 23 T N 0.042 114.599 114.554 0.005 0.000 2.867 23 T HA -0.379 3.975 4.350 0.006 0.000 0.268 23 T C 1.777 176.480 174.700 0.006 0.000 1.057 23 T CA 4.469 66.572 62.100 0.005 0.000 1.136 23 T CB -0.222 68.648 68.868 0.003 0.000 0.874 23 T HN -0.090 8.152 8.240 0.004 0.000 0.466 24 R N -0.087 120.417 120.500 0.006 0.000 2.092 24 R HA -0.261 4.082 4.340 0.006 0.000 0.231 24 R C 1.972 178.278 176.300 0.010 0.000 1.119 24 R CA 3.177 59.281 56.100 0.007 0.000 0.970 24 R CB -0.214 30.089 30.300 0.005 0.000 0.864 24 R HN -0.187 7.988 8.270 0.005 0.098 0.440 25 A N -0.655 122.171 122.820 0.010 0.000 1.908 25 A HA -0.300 4.028 4.320 0.013 0.000 0.218 25 A C 2.198 179.793 177.584 0.019 0.000 1.181 25 A CA 3.043 55.088 52.037 0.013 0.000 0.627 25 A CB -1.063 17.943 19.000 0.011 0.000 0.818 25 A HN -0.322 7.734 8.150 0.009 0.099 0.445 26 Q N -1.631 118.180 119.800 0.018 0.000 2.050 26 Q HA -0.386 3.972 4.340 0.029 0.000 0.202 26 Q C 2.911 178.929 176.000 0.030 0.000 0.980 26 Q CA 3.329 59.147 55.803 0.025 0.000 0.840 26 Q CB -0.098 28.652 28.738 0.019 0.000 0.898 26 Q HN -0.521 7.665 8.270 0.014 0.093 0.424 27 E N -2.145 118.067 120.200 0.020 0.000 2.204 27 E HA -0.238 4.121 4.350 0.015 0.000 0.194 27 E C 2.035 178.652 176.600 0.028 0.000 0.989 27 E CA 2.044 58.454 56.400 0.017 0.000 0.824 27 E CB -0.468 29.235 29.700 0.005 0.000 0.756 27 E HN -0.674 7.694 8.360 0.014 0.000 0.477 28 K N -0.443 119.973 120.400 0.027 0.000 2.062 28 K HA -0.181 4.341 4.320 0.027 -0.185 0.205 28 K C 2.896 179.520 176.600 0.041 0.000 1.051 28 K CA 2.670 58.974 56.287 0.029 0.000 0.941 28 K CB 0.237 32.749 32.500 0.020 0.000 0.719 28 K HN -0.305 7.839 8.250 0.022 0.120 0.440 29 V N -1.362 118.579 119.914 0.044 0.000 2.469 29 V HA -0.422 3.719 4.120 0.035 0.000 0.251 29 V C 1.078 177.222 176.094 0.084 0.000 1.064 29 V CA 3.276 65.605 62.300 0.049 0.000 1.066 29 V CB -0.790 31.058 31.823 0.042 0.000 0.667 29 V HN -0.078 8.135 8.190 0.038 0.000 0.461 30 L N -2.059 119.241 121.223 0.128 0.000 2.127 30 L HA -0.444 4.134 4.340 0.397 0.000 0.211 30 L C 2.360 179.362 176.870 0.221 0.000 1.089 30 L CA 2.611 57.609 54.840 0.264 0.000 0.757 30 L CB -1.231 40.939 42.059 0.185 0.000 0.899 30 L HN -0.735 7.533 8.230 0.098 0.021 0.434 31 Q N -2.602 117.266 119.800 0.113 0.000 2.224 31 Q HA -0.257 4.139 4.340 0.094 0.000 0.203 31 Q C 1.684 177.720 176.000 0.060 0.000 0.970 31 Q CA 2.474 58.326 55.803 0.080 0.000 0.865 31 Q CB -0.070 28.697 28.738 0.048 0.000 0.922 31 Q HN -0.167 8.007 8.270 0.087 0.148 0.445 32 K N -1.540 118.886 120.400 0.044 0.000 2.076 32 K HA -0.188 4.138 4.320 0.010 0.000 0.204 32 K C 1.457 178.046 176.600 -0.019 0.000 1.051 32 K CA 2.318 58.612 56.287 0.012 0.000 0.949 32 K CB 0.482 32.985 32.500 0.005 0.000 0.726 32 K HN -0.363 7.764 8.250 0.054 0.156 0.443 33 L N -2.821 118.377 121.223 -0.043 0.000 2.056 33 L HA -0.135 4.106 4.340 -0.165 0.000 0.202 33 L C 1.413 178.154 176.870 -0.215 0.000 1.086 33 L CA 2.041 56.766 54.840 -0.192 0.000 0.758 33 L CB 0.032 41.874 42.059 -0.362 0.000 0.912 33 L HN -0.539 7.695 8.230 0.007 0.000 0.446 34 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 34 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 34 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 34 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 34 Y HN 0.000 8.308 8.280 0.047 0.000 0.758