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 2ky5_1_A DATA FIRST_RESID 677 DATA SEQUENCE LGKKDTETVY SEVRKAVPDA VESRYSRTEG SLDGT 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 677 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 677 L C 0.000 176.867 176.870 -0.005 0.000 1.165 677 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 677 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 678 G N -1.689 107.106 108.800 -0.007 0.000 3.758 678 G HA2 -0.116 3.838 3.960 -0.009 0.000 0.206 678 G HA3 -0.116 3.839 3.960 -0.007 0.000 0.206 678 G C -1.183 173.710 174.900 -0.012 0.000 0.946 678 G CA -0.175 44.920 45.100 -0.009 0.000 0.885 678 G HN -0.373 7.912 8.290 -0.008 0.000 0.392 679 K N -0.318 120.076 120.400 -0.011 0.000 5.420 679 K HA -0.205 4.109 4.320 -0.010 0.000 0.407 679 K C -1.323 175.267 176.600 -0.015 0.000 1.074 679 K CA 0.014 56.293 56.287 -0.014 0.000 1.247 679 K CB -0.165 32.321 32.500 -0.023 0.000 1.725 679 K HN -0.155 8.091 8.250 -0.008 0.000 0.408 680 K N 0.398 120.793 120.400 -0.008 0.000 2.354 680 K HA 0.010 4.324 4.320 -0.010 0.000 0.194 680 K C -0.769 175.832 176.600 0.001 0.000 1.038 680 K CA 0.002 56.286 56.287 -0.005 0.000 1.052 680 K CB 0.253 32.752 32.500 -0.001 0.000 0.861 680 K HN -0.000 8.247 8.250 -0.005 0.000 0.535 681 D N -0.539 119.863 120.400 0.003 0.000 2.344 681 D HA 0.015 4.667 4.640 0.020 0.000 0.253 681 D C 0.440 176.750 176.300 0.017 0.000 1.255 681 D CA 0.188 54.196 54.000 0.014 0.000 0.894 681 D CB 0.828 41.637 40.800 0.015 0.000 1.067 681 D HN -0.298 8.025 8.370 -0.001 0.047 0.492 682 T N 6.702 121.279 114.554 0.038 0.000 2.833 682 T HA -0.430 3.915 4.350 -0.008 0.000 0.269 682 T C 1.468 176.252 174.700 0.140 0.000 1.054 682 T CA 4.011 66.149 62.100 0.063 0.000 1.135 682 T CB 0.000 68.941 68.868 0.122 0.000 0.869 682 T HN 0.199 8.464 8.240 0.042 0.000 0.466 683 E N 1.152 121.432 120.200 0.133 0.000 2.077 683 E HA -0.274 4.224 4.350 0.246 0.000 0.193 683 E C 2.292 178.960 176.600 0.113 0.000 0.989 683 E CA 3.202 59.694 56.400 0.152 0.000 0.800 683 E CB -0.278 29.474 29.700 0.086 0.000 0.746 683 E HN 0.278 8.719 8.360 0.092 -0.026 0.452 684 T N 2.661 117.248 114.554 0.055 0.000 2.803 684 T HA -0.345 4.025 4.350 0.034 0.000 0.269 684 T C 1.830 176.531 174.700 0.001 0.000 1.052 684 T CA 4.505 66.621 62.100 0.027 0.000 1.136 684 T CB -0.142 68.732 68.868 0.010 0.000 0.864 684 T HN 0.212 8.851 8.240 0.047 -0.371 0.467 685 V N 1.780 121.669 119.914 -0.041 0.000 2.307 685 V HA -0.436 3.620 4.120 -0.107 0.000 0.245 685 V C 1.864 177.857 176.094 -0.170 0.000 1.045 685 V CA 4.275 66.487 62.300 -0.146 0.000 1.024 685 V CB -0.753 30.912 31.823 -0.263 0.000 0.651 685 V HN -0.642 7.419 8.190 -0.024 0.115 0.449 686 Y N -0.906 119.395 120.300 0.002 0.000 2.352 686 Y HA -0.403 4.149 4.550 0.003 0.000 0.292 686 Y C 2.601 178.503 175.900 0.003 0.000 1.136 686 Y CA 3.674 61.776 58.100 0.003 0.000 1.227 686 Y CB -1.127 37.334 38.460 0.003 0.000 0.991 686 Y HN -0.033 8.250 8.280 0.005 0.000 0.545 687 S N -0.051 115.724 115.700 0.125 0.000 2.368 687 S HA -0.345 4.173 4.470 0.081 0.000 0.224 687 S C 1.631 176.258 174.600 0.044 0.000 1.029 687 S CA 3.518 61.763 58.200 0.074 0.000 0.988 687 S CB -0.592 62.639 63.200 0.052 0.000 0.838 687 S HN 0.223 8.481 8.310 0.116 0.122 0.462 688 E N 0.746 120.958 120.200 0.019 0.000 2.208 688 E HA -0.224 4.133 4.350 0.011 0.000 0.193 688 E C 2.451 179.056 176.600 0.008 0.000 0.988 688 E CA 2.505 58.908 56.400 0.004 0.000 0.828 688 E CB -0.375 29.317 29.700 -0.014 0.000 0.763 688 E HN -0.227 8.139 8.360 0.009 0.000 0.478 689 V N 0.863 120.784 119.914 0.012 0.000 2.515 689 V HA -0.372 3.756 4.120 0.012 0.000 0.250 689 V C 1.965 178.093 176.094 0.057 0.000 1.058 689 V CA 3.331 65.650 62.300 0.032 0.000 1.064 689 V CB -0.889 30.965 31.823 0.052 0.000 0.675 689 V HN 0.279 8.381 8.190 0.002 0.088 0.461 690 R N -1.451 119.090 120.500 0.069 0.000 2.159 690 R HA -0.291 4.086 4.340 0.062 0.000 0.237 690 R C 1.365 177.688 176.300 0.039 0.000 1.131 690 R CA 2.217 58.351 56.100 0.057 0.000 0.982 690 R CB -0.796 29.537 30.300 0.056 0.000 0.868 690 R HN -0.057 8.062 8.270 0.080 0.199 0.453 691 K N -3.393 117.026 120.400 0.031 0.000 2.228 691 K HA -0.020 4.315 4.320 0.025 0.000 0.202 691 K C 1.163 177.777 176.600 0.024 0.000 1.051 691 K CA 1.775 58.077 56.287 0.024 0.000 0.960 691 K CB -0.118 32.393 32.500 0.018 0.000 0.743 691 K HN -0.680 7.465 8.250 0.031 0.123 0.458 692 A N -0.689 122.145 122.820 0.024 0.000 1.970 692 A HA -0.049 4.282 4.320 0.019 0.000 0.216 692 A C 1.815 179.416 177.584 0.028 0.000 1.170 692 A CA 2.563 54.613 52.037 0.022 0.000 0.645 692 A CB -0.902 18.107 19.000 0.016 0.000 0.816 692 A HN -0.696 7.315 8.150 0.026 0.154 0.447 693 V N 0.011 119.946 119.914 0.035 0.000 2.233 693 V HA -0.379 3.762 4.120 0.035 0.000 0.247 693 V C -0.828 175.289 176.094 0.039 0.000 1.050 693 V CA 5.910 68.232 62.300 0.037 0.000 1.010 693 V CB -2.450 29.398 31.823 0.042 0.000 0.637 693 V HN 0.223 8.436 8.190 0.038 0.000 0.444 694 P HA -0.132 4.327 4.420 0.065 0.000 0.219 694 P C 1.336 178.670 177.300 0.057 0.000 1.150 694 P CA 2.948 66.080 63.100 0.053 0.000 0.814 694 P CB -0.623 31.103 31.700 0.044 0.000 0.787 695 D N -0.436 119.989 120.400 0.042 0.000 2.104 695 D HA -0.352 4.312 4.640 0.041 0.000 0.194 695 D C 1.639 177.964 176.300 0.041 0.000 0.994 695 D CA 3.550 57.573 54.000 0.038 0.000 0.830 695 D CB -0.120 40.696 40.800 0.026 0.000 0.959 695 D HN -0.590 7.706 8.370 0.036 0.096 0.452 696 A N -0.703 122.137 122.820 0.032 0.000 1.902 696 A HA -0.164 4.166 4.320 0.017 0.000 0.217 696 A C 2.328 179.924 177.584 0.021 0.000 1.181 696 A CA 2.914 54.963 52.037 0.021 0.000 0.623 696 A CB -0.326 18.682 19.000 0.013 0.000 0.818 696 A HN -0.264 7.904 8.150 0.031 0.000 0.443 697 V N -0.878 119.060 119.914 0.039 0.000 2.358 697 V HA -0.545 3.547 4.120 -0.047 0.000 0.246 697 V C 1.140 177.320 176.094 0.142 0.000 1.047 697 V CA 3.574 65.897 62.300 0.038 0.000 1.035 697 V CB 0.130 32.003 31.823 0.084 0.000 0.658 697 V HN -0.697 7.522 8.190 0.048 0.000 0.452 698 E N -0.740 119.583 120.200 0.204 0.000 2.153 698 E HA -0.350 4.302 4.350 0.504 0.000 0.194 698 E C 2.430 179.143 176.600 0.188 0.000 0.988 698 E CA 3.044 59.601 56.400 0.262 0.000 0.811 698 E CB -0.594 29.182 29.700 0.128 0.000 0.746 698 E HN 0.384 8.829 8.360 0.142 0.000 0.466 699 S N -2.451 113.307 115.700 0.096 0.000 2.428 699 S HA -0.224 4.285 4.470 0.066 0.000 0.230 699 S C 1.766 176.387 174.600 0.034 0.000 1.014 699 S CA 3.222 61.456 58.200 0.058 0.000 0.957 699 S CB -0.463 62.756 63.200 0.032 0.000 0.784 699 S HN -0.227 8.123 8.310 0.078 0.007 0.499 700 R N 1.513 122.007 120.500 -0.010 0.000 2.092 700 R HA -0.179 4.122 4.340 -0.065 0.000 0.231 700 R C 1.686 177.919 176.300 -0.112 0.000 1.119 700 R CA 2.155 58.195 56.100 -0.101 0.000 0.970 700 R CB -1.303 28.875 30.300 -0.203 0.000 0.864 700 R HN -0.118 8.026 8.270 -0.002 0.125 0.440 701 Y N -3.990 116.311 120.300 0.003 0.000 2.352 701 Y HA -0.198 4.353 4.550 0.002 0.000 0.292 701 Y C -0.506 175.395 175.900 0.002 0.000 1.136 701 Y CA 1.634 59.735 58.100 0.002 0.000 1.227 701 Y CB -0.131 38.330 38.460 0.002 0.000 0.991 701 Y HN -0.556 7.750 8.280 0.044 0.000 0.545 702 S N -5.198 110.589 115.700 0.145 0.000 3.749 702 S HA -0.352 4.217 4.470 0.067 -0.058 0.348 702 S C -0.015 174.634 174.600 0.082 0.000 1.045 702 S CA 1.329 59.580 58.200 0.085 0.000 1.051 702 S CB -1.837 61.395 63.200 0.053 0.000 0.898 702 S HN -0.417 7.802 8.310 0.139 0.174 0.472 703 R N -2.521 118.037 120.500 0.096 0.000 2.189 703 R HA -0.182 4.184 4.340 0.042 0.000 0.218 703 R C 0.246 176.564 176.300 0.031 0.000 1.074 703 R CA 1.635 57.765 56.100 0.049 0.000 0.991 703 R CB 0.178 30.489 30.300 0.018 0.000 0.883 703 R HN -0.676 7.664 8.270 0.138 0.013 0.457 704 T N -1.106 113.470 114.554 0.037 0.000 2.897 704 T HA 0.043 4.404 4.350 0.018 0.000 0.294 704 T C -0.409 174.304 174.700 0.022 0.000 1.004 704 T CA -1.020 61.096 62.100 0.025 0.000 1.106 704 T CB 1.027 69.911 68.868 0.027 0.000 0.949 704 T HN -0.493 7.742 8.240 0.051 0.036 0.520 705 E N 4.686 124.895 120.200 0.015 0.000 2.265 705 E HA -0.219 4.139 4.350 0.014 0.000 0.272 705 E C 1.307 177.914 176.600 0.012 0.000 1.067 705 E CA 0.646 57.054 56.400 0.013 0.000 0.900 705 E CB -0.336 29.369 29.700 0.009 0.000 1.017 705 E HN 0.235 8.602 8.360 0.013 0.000 0.431 706 G N 6.588 115.395 108.800 0.013 0.000 2.708 706 G HA2 -0.409 3.557 3.960 0.010 0.000 0.229 706 G HA3 -0.409 3.556 3.960 0.009 0.000 0.229 706 G C -0.547 174.360 174.900 0.012 0.000 1.236 706 G CA -0.275 44.832 45.100 0.011 0.000 0.749 706 G HN 0.654 8.953 8.290 0.014 0.000 0.515 707 S N -1.203 114.506 115.700 0.014 0.000 3.697 707 S HA -0.344 4.136 4.470 0.017 0.000 0.638 707 S C -0.757 173.849 174.600 0.011 0.000 2.176 707 S CA 0.460 58.669 58.200 0.015 0.000 2.349 707 S CB 0.104 63.315 63.200 0.019 0.000 0.329 707 S HN -0.202 8.002 8.310 0.014 0.115 1.794 708 L N 1.824 123.053 121.223 0.010 0.000 3.031 708 L HA 0.288 4.632 4.340 0.006 0.000 0.167 708 L C -0.942 175.931 176.870 0.005 0.000 1.203 708 L CA 1.422 56.266 54.840 0.007 0.000 0.857 708 L CB 1.135 43.198 42.059 0.006 0.000 1.368 708 L HN 0.380 8.618 8.230 0.012 0.000 0.534 709 D N -2.253 118.150 120.400 0.005 0.000 2.229 709 D HA -0.005 4.635 4.640 0.001 0.000 0.209 709 D C -0.573 175.728 176.300 0.001 0.000 1.295 709 D CA 1.156 55.157 54.000 0.002 0.000 0.913 709 D CB 0.278 41.079 40.800 0.000 0.000 1.581 709 D HN -0.316 8.058 8.370 0.006 0.000 0.502 710 G N 2.202 111.003 108.800 0.000 0.000 3.277 710 G HA2 0.104 4.065 3.960 0.001 0.000 0.243 710 G HA3 0.104 4.065 3.960 0.002 0.000 0.243 710 G C 0.188 175.082 174.900 -0.009 0.000 1.107 710 G CA 0.235 45.334 45.100 -0.001 0.000 0.771 710 G HN 0.375 8.665 8.290 0.000 0.000 0.544 711 T N 0.000 114.547 114.554 -0.011 0.000 0.000 711 T HA 0.000 4.337 4.350 -0.021 0.000 0.000 711 T CA 0.000 62.091 62.100 -0.016 0.000 0.000 711 T CB 0.000 68.858 68.868 -0.018 0.000 0.000 711 T HN 0.000 8.174 8.240 -0.008 0.061 0.000