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_G 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 0.001 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 I N 1.104 121.684 120.570 0.016 0.000 2.556 2 I HA 0.418 4.589 4.170 0.001 0.000 0.284 2 I C 1.264 177.390 176.117 0.015 0.000 1.114 2 I CA 0.522 61.832 61.300 0.016 0.000 1.418 2 I CB 1.411 39.424 38.000 0.021 0.000 1.394 2 I HN 0.694 nan 8.210 nan 0.000 0.552 3 G N 4.498 113.304 108.800 0.011 0.000 4.658 3 G HA2 0.285 4.245 3.960 0.001 0.000 0.279 3 G HA3 0.285 4.245 3.960 0.001 0.000 0.279 3 G C -0.738 174.166 174.900 0.006 0.000 0.997 3 G CA -0.185 44.920 45.100 0.008 0.000 0.765 3 G HN 0.772 nan 8.290 nan 0.000 0.442 4 D N -1.975 118.430 120.400 0.008 0.000 2.655 4 D HA 0.467 5.107 4.640 0.001 0.000 0.229 4 D C -2.044 174.260 176.300 0.008 0.000 1.229 4 D CA -1.468 52.535 54.000 0.005 0.000 0.807 4 D CB 2.589 43.392 40.800 0.004 0.000 1.514 4 D HN -0.134 nan 8.370 nan 0.000 0.444 5 P HA -0.111 nan 4.420 nan 0.000 0.219 5 P C 1.418 178.722 177.300 0.007 0.000 1.150 5 P CA 0.458 63.561 63.100 0.005 0.000 0.814 5 P CB 0.210 31.909 31.700 -0.002 0.000 0.787 6 V N 0.354 120.271 119.914 0.005 0.000 2.307 6 V HA -0.189 3.932 4.120 0.001 0.000 0.245 6 V C 2.582 178.682 176.094 0.009 0.000 1.045 6 V CA 2.538 64.841 62.300 0.006 0.000 1.024 6 V CB -1.982 29.843 31.823 0.004 0.000 0.651 6 V HN 0.161 nan 8.190 nan 0.000 0.449 7 T N -1.106 113.454 114.554 0.010 0.000 2.746 7 T HA -0.269 4.081 4.350 0.001 0.000 0.267 7 T C 1.986 176.697 174.700 0.018 0.000 1.039 7 T CA 1.786 63.893 62.100 0.012 0.000 1.142 7 T CB -0.643 68.231 68.868 0.012 0.000 0.866 7 T HN 0.603 nan 8.240 nan 0.000 0.444 8 c N 1.182 119.794 118.600 0.021 0.000 2.393 8 c HA -0.066 4.505 4.570 0.001 0.000 0.276 8 c C 2.627 176.736 174.090 0.033 0.000 1.215 8 c CA 0.751 57.098 56.329 0.031 0.000 1.743 8 c CB -1.479 41.052 42.510 0.034 0.000 2.044 8 c HN 0.555 nan 8.230 nan 0.000 0.464 9 L N 0.509 121.747 121.223 0.025 0.000 2.093 9 L HA -0.109 4.232 4.340 0.001 0.000 0.208 9 L C 2.685 179.568 176.870 0.021 0.000 1.085 9 L CA 1.904 56.759 54.840 0.024 0.000 0.755 9 L CB -0.776 41.292 42.059 0.015 0.000 0.904 9 L HN 0.428 nan 8.230 nan 0.000 0.435 10 K N 0.546 120.957 120.400 0.017 0.000 2.097 10 K HA -0.184 4.137 4.320 0.001 0.000 0.206 10 K C 2.145 178.754 176.600 0.016 0.000 1.049 10 K CA 1.653 57.949 56.287 0.014 0.000 0.933 10 K CB -0.034 32.472 32.500 0.011 0.000 0.717 10 K HN 0.313 nan 8.250 nan 0.000 0.442 11 S N -1.050 114.662 115.700 0.019 0.000 2.607 11 S HA 0.095 4.566 4.470 0.001 0.000 0.224 11 S C 1.257 175.870 174.600 0.022 0.000 0.969 11 S CA 0.502 58.713 58.200 0.019 0.000 0.927 11 S CB 0.018 63.231 63.200 0.022 0.000 0.772 11 S HN 0.575 nan 8.310 nan 0.000 0.533 12 G N 0.251 109.066 108.800 0.026 0.000 2.141 12 G HA2 -0.065 3.895 3.960 0.001 0.000 0.242 12 G HA3 -0.065 3.895 3.960 0.001 0.000 0.242 12 G C 0.244 175.172 174.900 0.047 0.000 0.982 12 G CA 0.024 45.141 45.100 0.029 0.000 0.662 12 G HN 1.208 nan 8.290 nan 0.000 0.527 13 A N -0.720 122.135 122.820 0.060 0.000 2.242 13 A HA 0.891 5.211 4.320 0.001 0.000 0.304 13 A C 0.198 177.851 177.584 0.116 0.000 1.100 13 A CA -0.387 51.708 52.037 0.098 0.000 0.860 13 A CB 0.784 19.840 19.000 0.093 0.000 1.168 13 A HN 0.771 nan 8.150 nan 0.000 0.503 14 I N -0.437 120.239 120.570 0.178 0.000 2.509 14 I HA 0.264 4.434 4.170 0.001 0.000 0.293 14 I C -0.817 175.380 176.117 0.133 0.000 1.020 14 I CA -0.462 60.928 61.300 0.151 0.000 1.088 14 I CB 1.825 39.961 38.000 0.226 0.000 1.267 14 I HN 0.473 nan 8.210 nan 0.000 0.430 15 c N 4.974 123.589 118.600 0.024 0.000 2.435 15 c HA 0.379 4.949 4.570 0.001 0.000 0.375 15 c C 0.183 174.210 174.090 -0.103 0.000 1.281 15 c CA -0.279 56.058 56.329 0.013 0.000 1.963 15 c CB -0.667 41.835 42.510 -0.015 0.000 2.490 15 c HN 0.611 nan 8.230 nan 0.000 0.557 16 H N 4.165 123.215 119.070 -0.032 0.000 2.529 16 H HA 0.235 4.792 4.556 0.001 0.000 0.348 16 H C -1.582 173.717 175.328 -0.048 0.000 1.152 16 H CA -1.165 54.855 56.048 -0.047 0.000 1.202 16 H CB 2.180 31.906 29.762 -0.059 0.000 1.562 16 H HN 0.444 nan 8.280 nan 0.000 0.515 17 P HA -0.076 nan 4.420 nan 0.000 0.219 17 P C 0.909 178.175 177.300 -0.056 0.000 1.150 17 P CA 0.888 63.978 63.100 -0.017 0.000 0.814 17 P CB 0.993 32.679 31.700 -0.024 0.000 0.787 18 V N -3.344 116.526 119.914 -0.073 0.000 3.177 18 V HA 0.271 4.392 4.120 0.001 0.000 0.220 18 V C 0.393 176.215 176.094 -0.453 0.000 1.395 18 V CA 0.416 62.538 62.300 -0.296 0.000 1.317 18 V CB 0.275 31.889 31.823 -0.349 0.000 1.148 18 V HN -0.157 nan 8.190 nan 0.000 0.499 19 F N -0.631 119.319 119.950 -0.001 0.000 2.565 19 F HA 0.550 5.078 4.527 0.000 0.000 0.313 19 F C 0.057 175.759 175.800 -0.164 0.000 1.091 19 F CA -0.839 57.128 58.000 -0.054 0.000 0.915 19 F CB 1.370 40.335 39.000 -0.059 0.000 1.208 19 F HN -0.026 nan 8.300 nan 0.000 0.453 20 c N 2.960 121.568 118.600 0.013 0.000 2.652 20 c HA 0.258 4.829 4.570 0.001 0.000 0.412 20 c C -1.904 171.995 174.090 -0.317 0.000 1.294 20 c CA -0.960 55.199 56.329 -0.283 0.000 2.127 20 c CB -0.303 42.147 42.510 -0.100 0.000 2.691 20 c HN 0.423 nan 8.230 nan 0.000 0.615 21 P HA 0.045 nan 4.420 nan 0.000 0.266 21 P C 1.010 178.262 177.300 -0.080 0.000 1.195 21 P CA 0.045 62.944 63.100 -0.335 0.000 0.768 21 P CB 0.303 31.685 31.700 -0.530 0.000 0.838 22 R N 3.466 123.939 120.500 -0.045 0.000 2.140 22 R HA -0.209 4.131 4.340 0.001 0.000 0.250 22 R C 1.314 177.639 176.300 0.043 0.000 1.150 22 R CA 1.995 58.085 56.100 -0.017 0.000 0.966 22 R CB -0.148 30.134 30.300 -0.029 0.000 0.869 22 R HN 0.444 nan 8.270 nan 0.000 0.445 23 R N -1.396 119.167 120.500 0.105 0.000 2.310 23 R HA 0.060 4.400 4.340 0.001 0.000 0.202 23 R C 0.002 176.387 176.300 0.141 0.000 0.933 23 R CA -0.049 56.112 56.100 0.102 0.000 1.054 23 R CB 0.129 30.476 30.300 0.078 0.000 0.985 23 R HN 0.099 nan 8.270 nan 0.000 0.489 24 Y N 1.067 121.344 120.300 -0.039 0.000 2.334 24 Y HA 0.230 4.780 4.550 0.001 0.000 0.325 24 Y C 0.502 176.388 175.900 -0.023 0.000 1.308 24 Y CA -0.928 57.154 58.100 -0.030 0.000 1.389 24 Y CB 0.528 38.959 38.460 -0.049 0.000 1.328 24 Y HN -0.275 nan 8.280 nan 0.000 0.532 25 K N 1.809 122.292 120.400 0.139 0.000 2.323 25 K HA 0.222 4.543 4.320 0.001 0.000 0.259 25 K C -0.858 175.795 176.600 0.089 0.000 0.947 25 K CA -0.714 55.621 56.287 0.081 0.000 0.819 25 K CB 1.062 33.584 32.500 0.037 0.000 1.109 25 K HN 0.765 nan 8.250 nan 0.000 0.429 26 Q N 4.591 124.433 119.800 0.071 0.000 2.311 26 Q HA 0.101 4.441 4.340 0.001 0.000 0.272 26 Q C 0.410 176.442 176.000 0.053 0.000 1.012 26 Q CA 0.143 55.985 55.803 0.065 0.000 0.891 26 Q CB 0.468 29.240 28.738 0.056 0.000 1.201 26 Q HN 0.786 nan 8.270 nan 0.000 0.391 27 I N 0.583 121.185 120.570 0.054 0.000 4.225 27 I HA 0.613 4.783 4.170 0.001 0.000 0.327 27 I C 0.401 176.539 176.117 0.035 0.000 1.422 27 I CA -0.119 61.206 61.300 0.041 0.000 1.150 27 I CB 0.777 38.802 38.000 0.041 0.000 1.192 27 I HN 0.665 nan 8.210 nan 0.000 0.440 28 G N 1.320 110.142 108.800 0.037 0.000 2.368 28 G HA2 0.312 4.273 3.960 0.001 0.000 0.269 28 G HA3 0.312 4.273 3.960 0.001 0.000 0.269 28 G C -0.746 174.171 174.900 0.029 0.000 1.291 28 G CA 0.026 45.144 45.100 0.029 0.000 0.903 28 G HN 0.314 nan 8.290 nan 0.000 0.483 29 T N -3.321 111.245 114.554 0.021 0.000 2.905 29 T HA 0.561 4.912 4.350 0.001 0.000 0.283 29 T C -0.151 174.559 174.700 0.017 0.000 1.031 29 T CA -0.122 61.988 62.100 0.016 0.000 1.002 29 T CB 1.758 70.628 68.868 0.004 0.000 1.200 29 T HN 1.106 nan 8.240 nan 0.000 0.560 30 c N 1.188 119.794 118.600 0.011 0.000 2.624 30 c HA 0.803 5.374 4.570 0.001 0.000 0.263 30 c C 1.659 175.749 174.090 -0.001 0.000 1.587 30 c CA 0.187 56.520 56.329 0.008 0.000 1.718 30 c CB -1.454 41.061 42.510 0.010 0.000 3.050 30 c HN 1.376 nan 8.230 nan 0.000 0.517 31 G N 1.265 110.064 108.800 -0.002 0.000 3.662 31 G HA2 -0.173 3.787 3.960 0.001 0.000 0.251 31 G HA3 -0.173 3.787 3.960 0.001 0.000 0.251 31 G C -0.052 174.842 174.900 -0.010 0.000 1.815 31 G CA -0.402 44.695 45.100 -0.005 0.000 1.373 31 G HN 0.344 nan 8.290 nan 0.000 0.571 32 L N 3.378 124.593 121.223 -0.013 0.000 2.483 32 L HA 0.308 4.649 4.340 0.001 0.000 0.275 32 L C -1.600 175.257 176.870 -0.023 0.000 1.220 32 L CA -1.310 53.519 54.840 -0.018 0.000 0.833 32 L CB 0.280 42.326 42.059 -0.020 0.000 1.102 32 L HN 0.238 nan 8.230 nan 0.000 0.490 33 P HA -0.061 nan 4.420 nan 0.000 0.261 33 P C 0.697 177.969 177.300 -0.046 0.000 1.165 33 P CA 1.242 64.324 63.100 -0.031 0.000 0.759 33 P CB 0.489 32.172 31.700 -0.029 0.000 0.772 34 G N 1.614 110.380 108.800 -0.057 0.000 2.253 34 G HA2 -0.246 3.714 3.960 0.001 0.000 0.251 34 G HA3 -0.246 3.714 3.960 0.001 0.000 0.251 34 G C 0.397 175.242 174.900 -0.091 0.000 0.998 34 G CA 0.374 45.418 45.100 -0.093 0.000 0.621 34 G HN 0.829 nan 8.290 nan 0.000 0.524 35 T N -0.365 114.158 114.554 -0.053 0.000 2.899 35 T HA 0.627 4.977 4.350 0.001 0.000 0.295 35 T C -0.192 174.503 174.700 -0.008 0.000 1.033 35 T CA -0.028 62.054 62.100 -0.029 0.000 1.084 35 T CB 2.062 70.920 68.868 -0.017 0.000 0.979 35 T HN 0.312 nan 8.240 nan 0.000 0.532 36 K N 0.861 121.276 120.400 0.025 0.000 2.371 36 K HA 0.443 4.763 4.320 0.001 0.000 0.251 36 K C -1.126 175.520 176.600 0.078 0.000 0.934 36 K CA -0.657 55.657 56.287 0.046 0.000 0.798 36 K CB 2.078 34.607 32.500 0.049 0.000 1.204 36 K HN 0.792 nan 8.250 nan 0.000 0.427 37 c N 3.350 121.991 118.600 0.069 0.000 2.246 37 c HA 0.517 5.087 4.570 0.001 0.000 0.329 37 c C -0.085 174.071 174.090 0.109 0.000 1.221 37 c CA -0.258 56.123 56.329 0.086 0.000 1.697 37 c CB -1.443 41.103 42.510 0.060 0.000 2.312 37 c HN 0.737 nan 8.230 nan 0.000 0.509 38 c N 6.555 125.255 118.600 0.166 0.000 2.408 38 c HA 0.682 5.252 4.570 0.001 0.000 0.321 38 c C -0.344 173.932 174.090 0.310 0.000 1.245 38 c CA -0.747 55.715 56.329 0.222 0.000 1.523 38 c CB 0.855 43.474 42.510 0.182 0.000 2.178 38 c HN 0.910 nan 8.230 nan 0.000 0.488 39 K N 1.742 122.276 120.400 0.224 0.000 2.221 39 K HA 0.614 4.935 4.320 0.001 0.000 0.258 39 K C -0.652 175.876 176.600 -0.120 0.000 0.944 39 K CA -0.575 55.776 56.287 0.105 0.000 0.823 39 K CB 1.408 33.930 32.500 0.036 0.000 1.113 39 K HN 0.510 nan 8.250 nan 0.000 0.431 40 K N 2.001 122.178 120.400 -0.372 0.000 2.402 40 K HA 0.053 4.374 4.320 0.001 0.000 0.265 40 K C -1.833 174.486 176.600 -0.469 0.000 0.978 40 K CA -0.865 54.895 56.287 -0.879 0.000 0.913 40 K CB -0.050 32.133 32.500 -0.528 0.000 0.954 40 K HN 0.590 nan 8.250 nan 0.000 0.511 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 62.976 63.100 -0.207 0.000 0.000 41 P CB 0.000 31.608 31.700 -0.154 0.000 0.000