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 1fd4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 I N 0.889 121.469 120.570 0.017 0.000 2.752 2 I HA 0.315 4.487 4.170 0.002 0.000 0.287 2 I C 1.460 177.587 176.117 0.017 0.000 1.188 2 I CA 1.158 62.468 61.300 0.017 0.000 1.427 2 I CB 0.955 38.968 38.000 0.022 0.000 1.365 2 I HN 0.811 nan 8.210 nan 0.000 0.585 3 G N 4.761 113.570 108.800 0.014 0.000 3.651 3 G HA2 0.128 4.090 3.960 0.002 0.000 0.267 3 G HA3 0.128 4.090 3.960 0.002 0.000 0.267 3 G C -0.165 174.741 174.900 0.011 0.000 1.009 3 G CA -0.101 45.007 45.100 0.013 0.000 0.866 3 G HN 0.762 nan 8.290 nan 0.000 0.488 4 D N -0.877 119.529 120.400 0.011 0.000 2.655 4 D HA 0.225 4.867 4.640 0.002 0.000 0.229 4 D C -2.413 173.892 176.300 0.009 0.000 1.229 4 D CA -1.233 52.772 54.000 0.008 0.000 0.807 4 D CB 2.615 43.418 40.800 0.006 0.000 1.514 4 D HN -0.094 nan 8.370 nan 0.000 0.444 5 P HA -0.062 nan 4.420 nan 0.000 0.219 5 P C 1.685 178.988 177.300 0.005 0.000 1.150 5 P CA 0.422 63.525 63.100 0.004 0.000 0.814 5 P CB 0.404 32.103 31.700 -0.003 0.000 0.787 6 V N 0.463 120.380 119.914 0.004 0.000 2.307 6 V HA -0.186 3.936 4.120 0.002 0.000 0.245 6 V C 2.540 178.638 176.094 0.007 0.000 1.045 6 V CA 2.565 64.868 62.300 0.004 0.000 1.024 6 V CB -1.971 29.854 31.823 0.003 0.000 0.651 6 V HN 0.158 nan 8.190 nan 0.000 0.449 7 T N -1.117 113.442 114.554 0.008 0.000 2.759 7 T HA -0.284 4.068 4.350 0.002 0.000 0.269 7 T C 1.960 176.669 174.700 0.015 0.000 1.042 7 T CA 1.767 63.873 62.100 0.010 0.000 1.140 7 T CB -0.669 68.205 68.868 0.010 0.000 0.864 7 T HN 0.606 nan 8.240 nan 0.000 0.455 8 c N 1.003 119.614 118.600 0.017 0.000 2.442 8 c HA 0.019 4.591 4.570 0.002 0.000 0.279 8 c C 2.628 176.734 174.090 0.026 0.000 1.237 8 c CA 0.529 56.873 56.329 0.025 0.000 1.722 8 c CB -1.439 41.088 42.510 0.029 0.000 2.056 8 c HN 0.554 nan 8.230 nan 0.000 0.469 9 L N 1.458 122.693 121.223 0.020 0.000 2.056 9 L HA -0.135 4.206 4.340 0.002 0.000 0.207 9 L C 2.824 179.703 176.870 0.017 0.000 1.078 9 L CA 2.110 56.961 54.840 0.018 0.000 0.749 9 L CB -0.713 41.351 42.059 0.009 0.000 0.901 9 L HN 0.530 nan 8.230 nan 0.000 0.433 10 K N 0.061 120.468 120.400 0.013 0.000 2.152 10 K HA -0.167 4.154 4.320 0.002 0.000 0.206 10 K C 1.992 178.600 176.600 0.012 0.000 1.048 10 K CA 1.727 58.020 56.287 0.011 0.000 0.933 10 K CB -0.541 31.964 32.500 0.008 0.000 0.721 10 K HN 0.301 nan 8.250 nan 0.000 0.447 11 S N -0.227 115.482 115.700 0.015 0.000 2.555 11 S HA 0.122 4.594 4.470 0.002 0.000 0.230 11 S C 1.523 176.134 174.600 0.019 0.000 0.978 11 S CA 0.440 58.650 58.200 0.015 0.000 0.934 11 S CB -0.252 62.958 63.200 0.016 0.000 0.766 11 S HN 0.704 nan 8.310 nan 0.000 0.533 12 G N 0.292 109.106 108.800 0.024 0.000 2.194 12 G HA2 -0.105 3.856 3.960 0.002 0.000 0.236 12 G HA3 -0.105 3.856 3.960 0.002 0.000 0.236 12 G C 0.355 175.285 174.900 0.049 0.000 0.987 12 G CA 0.022 45.140 45.100 0.030 0.000 0.635 12 G HN 1.223 nan 8.290 nan 0.000 0.520 13 A N -0.337 122.516 122.820 0.054 0.000 2.267 13 A HA 0.814 5.135 4.320 0.002 0.000 0.271 13 A C 0.368 178.010 177.584 0.097 0.000 1.131 13 A CA 0.381 52.469 52.037 0.086 0.000 0.818 13 A CB 0.644 19.689 19.000 0.075 0.000 1.118 13 A HN 1.364 nan 8.150 nan 0.000 0.501 14 I N -1.274 119.379 120.570 0.139 0.000 2.785 14 I HA 0.470 4.642 4.170 0.002 0.000 0.302 14 I C -1.240 174.949 176.117 0.119 0.000 1.069 14 I CA -0.762 60.610 61.300 0.120 0.000 1.045 14 I CB 1.803 39.900 38.000 0.161 0.000 1.236 14 I HN 0.578 nan 8.210 nan 0.000 0.429 15 c N 5.608 124.232 118.600 0.040 0.000 2.295 15 c HA 0.554 5.125 4.570 0.002 0.000 0.331 15 c C -0.153 173.894 174.090 -0.072 0.000 1.280 15 c CA -0.370 55.970 56.329 0.018 0.000 1.746 15 c CB -0.125 42.373 42.510 -0.020 0.000 2.328 15 c HN 0.624 nan 8.230 nan 0.000 0.521 16 H N 4.144 123.163 119.070 -0.085 0.000 2.492 16 H HA 0.243 4.800 4.556 0.001 0.000 0.345 16 H C -1.606 173.641 175.328 -0.135 0.000 1.136 16 H CA -1.156 54.804 56.048 -0.147 0.000 1.202 16 H CB 2.445 32.083 29.762 -0.206 0.000 1.524 16 H HN 0.424 nan 8.280 nan 0.000 0.506 17 P HA -0.074 nan 4.420 nan 0.000 0.221 17 P C 0.864 178.132 177.300 -0.054 0.000 1.150 17 P CA 0.851 63.904 63.100 -0.079 0.000 0.800 17 P CB 1.020 32.657 31.700 -0.105 0.000 0.787 18 V N -2.381 117.473 119.914 -0.100 0.000 3.177 18 V HA 0.210 4.331 4.120 0.002 0.000 0.220 18 V C 0.537 176.696 176.094 0.108 0.000 1.395 18 V CA 0.454 62.758 62.300 0.007 0.000 1.317 18 V CB 0.109 31.974 31.823 0.070 0.000 1.148 18 V HN -0.021 nan 8.190 nan 0.000 0.499 19 F N -1.627 118.343 119.950 0.033 0.000 2.626 19 F HA 0.763 5.291 4.527 0.002 0.000 0.311 19 F C -0.500 175.244 175.800 -0.092 0.000 1.088 19 F CA -1.451 56.542 58.000 -0.012 0.000 0.949 19 F CB 0.428 39.416 39.000 -0.019 0.000 1.322 19 F HN -0.188 nan 8.300 nan 0.000 0.461 20 c N 3.220 121.865 118.600 0.075 0.000 2.601 20 c HA 0.498 5.069 4.570 0.002 0.000 0.409 20 c C -1.670 172.352 174.090 -0.113 0.000 1.293 20 c CA -0.542 55.697 56.329 -0.150 0.000 2.101 20 c CB 0.030 42.540 42.510 -0.001 0.000 2.639 20 c HN 0.585 nan 8.230 nan 0.000 0.592 21 P HA 0.145 nan 4.420 nan 0.000 0.274 21 P C -0.391 176.913 177.300 0.006 0.000 1.246 21 P CA -0.513 62.465 63.100 -0.204 0.000 0.795 21 P CB 0.369 31.800 31.700 -0.449 0.000 1.006 22 R N 1.302 121.835 120.500 0.056 0.000 2.523 22 R HA -0.114 4.227 4.340 0.002 0.000 0.281 22 R C 0.694 177.092 176.300 0.163 0.000 0.969 22 R CA 0.695 56.848 56.100 0.088 0.000 1.093 22 R CB -0.200 30.139 30.300 0.064 0.000 0.917 22 R HN 0.503 nan 8.270 nan 0.000 0.408 23 R N 0.349 120.925 120.500 0.126 0.000 3.746 23 R HA -0.270 4.071 4.340 0.002 0.000 0.465 23 R C -0.432 175.935 176.300 0.111 0.000 0.725 23 R CA 1.605 57.767 56.100 0.104 0.000 1.545 23 R CB -1.674 28.681 30.300 0.092 0.000 2.197 23 R HN 0.551 nan 8.270 nan 0.000 0.438 24 Y N 1.546 121.835 120.300 -0.018 0.000 2.379 24 Y HA 0.177 4.728 4.550 0.001 0.000 0.337 24 Y C 0.778 176.669 175.900 -0.015 0.000 1.238 24 Y CA 0.221 58.307 58.100 -0.023 0.000 1.405 24 Y CB 0.530 38.957 38.460 -0.055 0.000 1.310 24 Y HN -0.152 nan 8.280 nan 0.000 0.569 25 K N 1.843 122.280 120.400 0.062 0.000 2.240 25 K HA 0.212 4.534 4.320 0.002 0.000 0.271 25 K C -0.617 176.024 176.600 0.069 0.000 1.018 25 K CA -0.653 55.660 56.287 0.044 0.000 0.874 25 K CB 1.030 33.528 32.500 -0.004 0.000 1.098 25 K HN 0.471 nan 8.250 nan 0.000 0.458 26 Q N 3.718 123.556 119.800 0.063 0.000 2.262 26 Q HA 0.081 4.423 4.340 0.002 0.000 0.272 26 Q C 0.210 176.236 176.000 0.044 0.000 1.076 26 Q CA 0.173 56.011 55.803 0.058 0.000 0.905 26 Q CB 0.256 29.026 28.738 0.052 0.000 1.182 26 Q HN 0.804 nan 8.270 nan 0.000 0.390 27 I N 0.886 121.484 120.570 0.046 0.000 4.081 27 I HA 0.596 4.767 4.170 0.002 0.000 0.333 27 I C 0.443 176.579 176.117 0.031 0.000 1.413 27 I CA -0.048 61.272 61.300 0.033 0.000 1.110 27 I CB 0.718 38.737 38.000 0.031 0.000 1.082 27 I HN 0.640 nan 8.210 nan 0.000 0.402 28 G N 1.196 110.017 108.800 0.036 0.000 2.356 28 G HA2 0.274 4.235 3.960 0.002 0.000 0.266 28 G HA3 0.274 4.235 3.960 0.002 0.000 0.266 28 G C -0.684 174.237 174.900 0.035 0.000 1.312 28 G CA -0.057 45.061 45.100 0.031 0.000 0.922 28 G HN 0.334 nan 8.290 nan 0.000 0.480 29 T N -3.147 111.424 114.554 0.029 0.000 2.919 29 T HA 0.546 4.897 4.350 0.002 0.000 0.282 29 T C 0.067 174.782 174.700 0.025 0.000 1.020 29 T CA -0.045 62.072 62.100 0.029 0.000 0.994 29 T CB 1.724 70.606 68.868 0.023 0.000 1.180 29 T HN 1.084 nan 8.240 nan 0.000 0.566 30 c N 1.115 119.727 118.600 0.020 0.000 2.557 30 c HA 0.745 5.317 4.570 0.002 0.000 0.281 30 c C 1.887 175.981 174.090 0.007 0.000 1.490 30 c CA 0.057 56.394 56.329 0.013 0.000 1.771 30 c CB -1.591 40.925 42.510 0.009 0.000 2.887 30 c HN 1.326 nan 8.230 nan 0.000 0.527 31 G N 1.483 110.289 108.800 0.009 0.000 4.526 31 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 31 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 31 G C 0.165 175.069 174.900 0.005 0.000 1.428 31 G CA 0.272 45.376 45.100 0.006 0.000 0.928 31 G HN 0.525 nan 8.290 nan 0.000 0.639 32 L N 4.655 125.879 121.223 0.002 0.000 2.578 32 L HA 0.467 4.809 4.340 0.002 0.000 0.279 32 L C -1.658 175.215 176.870 0.005 0.000 1.227 32 L CA -0.710 54.130 54.840 0.001 0.000 0.900 32 L CB 0.092 42.148 42.059 -0.005 0.000 1.144 32 L HN 0.243 nan 8.230 nan 0.000 0.496 33 P HA 0.179 nan 4.420 nan 0.000 0.265 33 P C 0.591 177.900 177.300 0.014 0.000 1.193 33 P CA 1.048 64.155 63.100 0.011 0.000 0.765 33 P CB 0.682 32.388 31.700 0.010 0.000 0.823 34 G N 1.548 110.361 108.800 0.021 0.000 2.268 34 G HA2 -0.237 3.724 3.960 0.002 0.000 0.240 34 G HA3 -0.237 3.724 3.960 0.002 0.000 0.240 34 G C 0.417 175.335 174.900 0.031 0.000 1.010 34 G CA 0.304 45.422 45.100 0.030 0.000 0.618 34 G HN 0.825 nan 8.290 nan 0.000 0.516 35 T N -0.368 114.198 114.554 0.020 0.000 2.898 35 T HA 0.625 4.977 4.350 0.002 0.000 0.301 35 T C -0.224 174.496 174.700 0.033 0.000 1.049 35 T CA 0.068 62.178 62.100 0.017 0.000 1.095 35 T CB 1.980 70.851 68.868 0.005 0.000 0.976 35 T HN 0.238 nan 8.240 nan 0.000 0.539 36 K N 1.020 121.447 120.400 0.045 0.000 2.378 36 K HA 0.437 4.758 4.320 0.002 0.000 0.252 36 K C -0.951 175.692 176.600 0.072 0.000 0.931 36 K CA -0.687 55.636 56.287 0.059 0.000 0.794 36 K CB 1.745 34.284 32.500 0.066 0.000 1.181 36 K HN 0.820 nan 8.250 nan 0.000 0.425 37 c N 3.290 121.928 118.600 0.065 0.000 2.325 37 c HA 0.540 5.112 4.570 0.002 0.000 0.347 37 c C -0.104 174.043 174.090 0.094 0.000 1.263 37 c CA -0.221 56.152 56.329 0.074 0.000 1.806 37 c CB -1.292 41.249 42.510 0.053 0.000 2.405 37 c HN 0.734 nan 8.230 nan 0.000 0.537 38 c N 6.275 124.958 118.600 0.138 0.000 2.396 38 c HA 0.616 5.188 4.570 0.002 0.000 0.321 38 c C -0.264 173.985 174.090 0.266 0.000 1.233 38 c CA -0.760 55.687 56.329 0.197 0.000 1.440 38 c CB 0.752 43.367 42.510 0.176 0.000 2.110 38 c HN 0.942 nan 8.230 nan 0.000 0.473 39 K N 1.906 122.405 120.400 0.165 0.000 2.203 39 K HA 0.500 4.821 4.320 0.002 0.000 0.251 39 K C -0.363 176.069 176.600 -0.280 0.000 0.944 39 K CA -0.564 55.741 56.287 0.031 0.000 0.829 39 K CB 0.815 33.311 32.500 -0.007 0.000 1.125 39 K HN 0.476 nan 8.250 nan 0.000 0.430 40 K N 3.200 123.348 120.400 -0.419 0.000 2.561 40 K HA 0.030 4.351 4.320 0.002 0.000 0.280 40 K C -2.328 173.973 176.600 -0.498 0.000 0.975 40 K CA -0.660 55.195 56.287 -0.721 0.000 1.024 40 K CB 0.102 32.417 32.500 -0.308 0.000 0.883 40 K HN 0.414 nan 8.250 nan 0.000 0.496 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 62.949 63.100 -0.252 0.000 0.000 41 P CB 0.000 31.592 31.700 -0.180 0.000 0.000