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_K 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 I N 1.068 121.647 120.570 0.015 0.000 2.496 2 I HA 0.434 4.604 4.170 0.001 0.000 0.285 2 I C 1.287 177.413 176.117 0.014 0.000 1.080 2 I CA 0.403 61.712 61.300 0.015 0.000 1.404 2 I CB 1.481 39.493 38.000 0.020 0.000 1.403 2 I HN 0.697 nan 8.210 nan 0.000 0.539 3 G N 4.358 113.164 108.800 0.011 0.000 4.165 3 G HA2 0.233 4.194 3.960 0.001 0.000 0.287 3 G HA3 0.233 4.194 3.960 0.001 0.000 0.287 3 G C -0.605 174.299 174.900 0.007 0.000 1.019 3 G CA -0.150 44.956 45.100 0.009 0.000 0.806 3 G HN 0.765 nan 8.290 nan 0.000 0.447 4 D N -1.762 118.643 120.400 0.008 0.000 2.753 4 D HA 0.476 5.116 4.640 0.001 0.000 0.224 4 D C -1.927 174.377 176.300 0.007 0.000 1.213 4 D CA -1.575 52.428 54.000 0.005 0.000 0.833 4 D CB 2.805 43.607 40.800 0.004 0.000 1.607 4 D HN -0.137 nan 8.370 nan 0.000 0.463 5 P HA -0.127 nan 4.420 nan 0.000 0.219 5 P C 1.424 178.727 177.300 0.005 0.000 1.150 5 P CA 0.431 63.534 63.100 0.004 0.000 0.814 5 P CB 0.226 31.925 31.700 -0.002 0.000 0.787 6 V N 0.403 120.319 119.914 0.004 0.000 2.307 6 V HA -0.196 3.924 4.120 0.001 0.000 0.245 6 V C 2.595 178.693 176.094 0.007 0.000 1.045 6 V CA 2.564 64.866 62.300 0.004 0.000 1.024 6 V CB -1.930 29.894 31.823 0.002 0.000 0.651 6 V HN 0.165 nan 8.190 nan 0.000 0.449 7 T N -1.151 113.408 114.554 0.008 0.000 2.720 7 T HA -0.286 4.065 4.350 0.001 0.000 0.268 7 T C 1.978 176.686 174.700 0.015 0.000 1.037 7 T CA 1.828 63.934 62.100 0.010 0.000 1.144 7 T CB -0.658 68.215 68.868 0.010 0.000 0.864 7 T HN 0.607 nan 8.240 nan 0.000 0.444 8 c N 1.123 119.734 118.600 0.018 0.000 2.393 8 c HA -0.065 4.505 4.570 0.001 0.000 0.276 8 c C 2.628 176.734 174.090 0.027 0.000 1.215 8 c CA 0.790 57.135 56.329 0.026 0.000 1.743 8 c CB -1.468 41.060 42.510 0.030 0.000 2.044 8 c HN 0.563 nan 8.230 nan 0.000 0.464 9 L N 0.712 121.947 121.223 0.020 0.000 2.141 9 L HA -0.099 4.241 4.340 0.001 0.000 0.209 9 L C 2.744 179.625 176.870 0.017 0.000 1.094 9 L CA 1.759 56.610 54.840 0.019 0.000 0.763 9 L CB -0.801 41.264 42.059 0.010 0.000 0.908 9 L HN 0.426 nan 8.230 nan 0.000 0.437 10 K N 0.482 120.890 120.400 0.013 0.000 2.152 10 K HA -0.196 4.124 4.320 0.001 0.000 0.206 10 K C 2.142 178.750 176.600 0.013 0.000 1.048 10 K CA 1.737 58.031 56.287 0.011 0.000 0.933 10 K CB -0.022 32.483 32.500 0.009 0.000 0.721 10 K HN 0.363 nan 8.250 nan 0.000 0.447 11 S N -1.224 114.486 115.700 0.016 0.000 2.603 11 S HA 0.110 4.580 4.470 0.001 0.000 0.220 11 S C 1.214 175.825 174.600 0.019 0.000 0.967 11 S CA 0.616 58.826 58.200 0.016 0.000 0.920 11 S CB 0.215 63.426 63.200 0.018 0.000 0.773 11 S HN 0.556 nan 8.310 nan 0.000 0.529 12 G N 0.317 109.131 108.800 0.024 0.000 2.175 12 G HA2 -0.084 3.876 3.960 0.001 0.000 0.244 12 G HA3 -0.084 3.876 3.960 0.001 0.000 0.244 12 G C 0.298 175.225 174.900 0.045 0.000 0.982 12 G CA -0.007 45.110 45.100 0.028 0.000 0.641 12 G HN 1.209 nan 8.290 nan 0.000 0.527 13 A N -0.547 122.305 122.820 0.053 0.000 2.259 13 A HA 0.839 5.159 4.320 0.001 0.000 0.278 13 A C 0.251 177.895 177.584 0.100 0.000 1.107 13 A CA -0.092 51.997 52.037 0.086 0.000 0.828 13 A CB 0.546 19.595 19.000 0.080 0.000 1.111 13 A HN 0.825 nan 8.150 nan 0.000 0.498 14 I N -0.433 120.229 120.570 0.153 0.000 2.474 14 I HA 0.267 4.438 4.170 0.001 0.000 0.294 14 I C -0.746 175.442 176.117 0.118 0.000 1.005 14 I CA -0.399 60.977 61.300 0.127 0.000 1.113 14 I CB 1.721 39.842 38.000 0.201 0.000 1.289 14 I HN 0.443 nan 8.210 nan 0.000 0.436 15 c N 5.140 123.740 118.600 -0.000 0.000 2.347 15 c HA 0.380 4.950 4.570 0.001 0.000 0.353 15 c C 0.160 174.169 174.090 -0.136 0.000 1.273 15 c CA -0.287 56.039 56.329 -0.005 0.000 1.861 15 c CB -0.782 41.715 42.510 -0.023 0.000 2.420 15 c HN 0.614 nan 8.230 nan 0.000 0.542 16 H N 4.279 123.346 119.070 -0.005 0.000 2.492 16 H HA 0.244 4.799 4.556 -0.001 0.000 0.345 16 H C -1.671 173.640 175.328 -0.029 0.000 1.136 16 H CA -1.169 54.869 56.048 -0.017 0.000 1.202 16 H CB 2.175 31.930 29.762 -0.012 0.000 1.524 16 H HN 0.433 nan 8.280 nan 0.000 0.506 17 P HA -0.042 nan 4.420 nan 0.000 0.227 17 P C 0.855 178.126 177.300 -0.049 0.000 1.161 17 P CA 0.652 63.747 63.100 -0.008 0.000 0.788 17 P CB 1.033 32.721 31.700 -0.019 0.000 0.822 18 V N -3.300 116.576 119.914 -0.065 0.000 3.261 18 V HA 0.280 4.400 4.120 0.001 0.000 0.212 18 V C 0.385 176.208 176.094 -0.451 0.000 1.381 18 V CA 0.379 62.506 62.300 -0.289 0.000 1.322 18 V CB 0.087 31.698 31.823 -0.352 0.000 1.188 18 V HN -0.175 nan 8.190 nan 0.000 0.520 19 F N -0.490 119.466 119.950 0.010 0.000 2.563 19 F HA 0.576 5.102 4.527 -0.001 0.000 0.316 19 F C 0.021 175.742 175.800 -0.132 0.000 1.076 19 F CA -0.833 57.143 58.000 -0.040 0.000 0.921 19 F CB 1.439 40.408 39.000 -0.052 0.000 1.209 19 F HN -0.004 nan 8.300 nan 0.000 0.462 20 c N 3.119 121.757 118.600 0.063 0.000 2.601 20 c HA 0.304 4.874 4.570 0.001 0.000 0.409 20 c C -1.814 172.135 174.090 -0.235 0.000 1.293 20 c CA -1.015 55.210 56.329 -0.174 0.000 2.101 20 c CB -0.185 42.312 42.510 -0.022 0.000 2.639 20 c HN 0.452 nan 8.230 nan 0.000 0.592 21 P HA 0.117 nan 4.420 nan 0.000 0.269 21 P C -0.400 176.843 177.300 -0.095 0.000 1.217 21 P CA 0.083 62.979 63.100 -0.341 0.000 0.783 21 P CB 0.385 31.690 31.700 -0.659 0.000 0.898 22 R N 1.961 122.433 120.500 -0.047 0.000 2.734 22 R HA 0.227 4.567 4.340 0.001 0.000 0.266 22 R C 0.758 177.144 176.300 0.143 0.000 1.044 22 R CA -0.142 55.973 56.100 0.024 0.000 1.128 22 R CB -0.049 30.248 30.300 -0.005 0.000 1.010 22 R HN 0.454 nan 8.270 nan 0.000 0.461 23 R N -1.381 119.192 120.500 0.121 0.000 3.603 23 R HA -0.205 4.135 4.340 0.001 0.000 0.479 23 R C -0.787 175.578 176.300 0.108 0.000 0.745 23 R CA 1.270 57.434 56.100 0.107 0.000 1.476 23 R CB -1.503 28.858 30.300 0.103 0.000 2.147 23 R HN 0.526 nan 8.270 nan 0.000 0.447 24 Y N 1.980 122.263 120.300 -0.028 0.000 2.350 24 Y HA 0.300 4.852 4.550 0.003 0.000 0.340 24 Y C 0.711 176.602 175.900 -0.014 0.000 1.006 24 Y CA -0.737 57.351 58.100 -0.020 0.000 1.166 24 Y CB 0.975 39.412 38.460 -0.038 0.000 1.168 24 Y HN -0.078 nan 8.280 nan 0.000 0.502 25 K N 3.493 123.939 120.400 0.076 0.000 2.276 25 K HA 0.138 4.458 4.320 0.001 0.000 0.283 25 K C -0.203 176.441 176.600 0.074 0.000 1.044 25 K CA -0.549 55.772 56.287 0.056 0.000 0.944 25 K CB 0.639 33.151 32.500 0.019 0.000 1.012 25 K HN 0.763 nan 8.250 nan 0.000 0.472 26 Q N 4.521 124.361 119.800 0.066 0.000 2.313 26 Q HA 0.118 4.458 4.340 0.001 0.000 0.266 26 Q C 0.310 176.339 176.000 0.049 0.000 0.989 26 Q CA 0.030 55.872 55.803 0.065 0.000 0.890 26 Q CB 0.549 29.323 28.738 0.059 0.000 1.200 26 Q HN 0.802 nan 8.270 nan 0.000 0.396 27 I N 0.439 121.039 120.570 0.050 0.000 4.225 27 I HA 0.627 4.797 4.170 0.001 0.000 0.327 27 I C 0.374 176.510 176.117 0.032 0.000 1.422 27 I CA -0.133 61.189 61.300 0.036 0.000 1.150 27 I CB 0.798 38.818 38.000 0.034 0.000 1.192 27 I HN 0.662 nan 8.210 nan 0.000 0.440 28 G N 1.280 110.101 108.800 0.036 0.000 2.344 28 G HA2 0.343 4.304 3.960 0.001 0.000 0.282 28 G HA3 0.343 4.304 3.960 0.001 0.000 0.282 28 G C -0.785 174.133 174.900 0.031 0.000 1.281 28 G CA 0.062 45.179 45.100 0.029 0.000 0.877 28 G HN 0.288 nan 8.290 nan 0.000 0.494 29 T N -3.411 111.157 114.554 0.023 0.000 2.905 29 T HA 0.570 4.921 4.350 0.001 0.000 0.283 29 T C -0.261 174.451 174.700 0.019 0.000 1.031 29 T CA -0.216 61.895 62.100 0.019 0.000 1.002 29 T CB 1.782 70.655 68.868 0.008 0.000 1.200 29 T HN 1.104 nan 8.240 nan 0.000 0.560 30 c N 1.103 119.711 118.600 0.014 0.000 2.751 30 c HA 0.811 5.381 4.570 0.001 0.000 0.248 30 c C 1.554 175.645 174.090 0.001 0.000 1.710 30 c CA 0.222 56.557 56.329 0.010 0.000 1.676 30 c CB -1.356 41.161 42.510 0.012 0.000 3.106 30 c HN 1.402 nan 8.230 nan 0.000 0.502 31 G N 1.243 110.043 108.800 -0.000 0.000 3.185 31 G HA2 -0.150 3.811 3.960 0.001 0.000 0.242 31 G HA3 -0.150 3.811 3.960 0.001 0.000 0.242 31 G C -0.158 174.738 174.900 -0.007 0.000 1.754 31 G CA -0.437 44.661 45.100 -0.004 0.000 1.225 31 G HN 0.325 nan 8.290 nan 0.000 0.539 32 L N 3.137 124.354 121.223 -0.011 0.000 2.483 32 L HA 0.325 4.665 4.340 0.001 0.000 0.275 32 L C -1.720 175.139 176.870 -0.019 0.000 1.220 32 L CA -1.302 53.530 54.840 -0.015 0.000 0.833 32 L CB 0.235 42.283 42.059 -0.017 0.000 1.102 32 L HN 0.257 nan 8.230 nan 0.000 0.490 33 P HA 0.044 nan 4.420 nan 0.000 0.265 33 P C 0.641 177.917 177.300 -0.039 0.000 1.193 33 P CA 0.836 63.920 63.100 -0.026 0.000 0.765 33 P CB 0.731 32.417 31.700 -0.024 0.000 0.823 34 G N 1.459 110.231 108.800 -0.047 0.000 2.258 34 G HA2 -0.226 3.735 3.960 0.001 0.000 0.233 34 G HA3 -0.226 3.735 3.960 0.001 0.000 0.233 34 G C 0.399 175.255 174.900 -0.073 0.000 1.006 34 G CA 0.237 45.290 45.100 -0.079 0.000 0.620 34 G HN 0.815 nan 8.290 nan 0.000 0.511 35 T N -0.284 114.246 114.554 -0.040 0.000 2.868 35 T HA 0.623 4.973 4.350 0.001 0.000 0.292 35 T C -0.242 174.459 174.700 0.003 0.000 1.028 35 T CA 0.044 62.133 62.100 -0.018 0.000 1.059 35 T CB 1.976 70.837 68.868 -0.011 0.000 0.991 35 T HN 0.322 nan 8.240 nan 0.000 0.531 36 K N 0.907 121.329 120.400 0.037 0.000 2.468 36 K HA 0.407 4.727 4.320 0.001 0.000 0.252 36 K C -1.194 175.459 176.600 0.089 0.000 0.932 36 K CA -0.639 55.684 56.287 0.059 0.000 0.794 36 K CB 2.033 34.575 32.500 0.071 0.000 1.241 36 K HN 0.790 nan 8.250 nan 0.000 0.428 37 c N 3.392 122.037 118.600 0.075 0.000 2.303 37 c HA 0.451 5.022 4.570 0.001 0.000 0.341 37 c C 0.042 174.199 174.090 0.112 0.000 1.244 37 c CA -0.250 56.131 56.329 0.088 0.000 1.765 37 c CB -1.376 41.169 42.510 0.059 0.000 2.379 37 c HN 0.743 nan 8.230 nan 0.000 0.530 38 c N 6.497 125.198 118.600 0.167 0.000 2.319 38 c HA 0.440 5.010 4.570 0.001 0.000 0.323 38 c C 0.043 174.272 174.090 0.232 0.000 1.277 38 c CA -0.838 55.614 56.329 0.205 0.000 1.517 38 c CB 0.285 42.935 42.510 0.234 0.000 2.206 38 c HN 0.921 nan 8.230 nan 0.000 0.486 39 K N 3.055 123.542 120.400 0.145 0.000 2.322 39 K HA 0.163 4.483 4.320 0.001 0.000 0.283 39 K C 0.199 176.773 176.600 -0.043 0.000 1.042 39 K CA -0.175 56.151 56.287 0.064 0.000 0.958 39 K CB 0.515 33.025 32.500 0.015 0.000 0.984 39 K HN 0.693 nan 8.250 nan 0.000 0.473 40 K N 5.333 125.684 120.400 -0.082 0.000 2.412 40 K HA 0.110 4.431 4.320 0.001 0.000 0.281 40 K C -2.069 174.322 176.600 -0.350 0.000 1.027 40 K CA -1.407 54.682 56.287 -0.330 0.000 0.989 40 K CB 0.484 32.923 32.500 -0.102 0.000 0.935 40 K HN 0.458 nan 8.250 nan 0.000 0.475 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 62.918 63.100 -0.304 0.000 0.000 41 P CB 0.000 31.508 31.700 -0.320 0.000 0.000