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 1jmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR NIYNTcRFGG GSRQVcASLS GcKIISASTc PSDYPK 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 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 1 K C 0.000 176.553 176.600 -0.079 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 2 S N -1.497 114.140 115.700 -0.106 0.000 2.607 2 S HA 0.465 4.995 4.470 -0.068 -0.101 0.273 2 S C -1.160 173.398 174.600 -0.070 0.000 1.148 2 S CA -0.661 57.476 58.200 -0.105 0.000 0.833 2 S CB 2.523 65.591 63.200 -0.219 0.000 1.130 2 S HN -0.006 8.241 8.310 -0.105 0.000 0.470 3 c N 4.102 122.673 118.600 -0.048 0.000 2.146 3 c HA 0.247 4.834 4.570 -0.029 -0.034 0.338 3 c C -0.574 173.548 174.090 0.053 0.000 1.074 3 c CA 0.007 56.311 56.329 -0.042 0.000 1.527 3 c CB -2.104 40.318 42.510 -0.147 0.000 1.915 3 c HN 0.330 8.422 8.230 -0.039 0.115 0.453 4 c N 6.580 125.248 118.600 0.113 0.000 2.358 4 c HA 0.360 5.083 4.570 0.256 0.000 0.354 4 c C -0.580 173.694 174.090 0.307 0.000 1.183 4 c CA -1.792 54.658 56.329 0.201 0.000 2.150 4 c CB 1.837 44.404 42.510 0.094 0.000 2.361 4 c HN 0.254 8.496 8.230 0.061 0.025 0.535 5 P HA -0.205 4.100 4.420 -0.192 0.000 0.219 5 P C -1.511 175.778 177.300 -0.018 0.000 1.150 5 P CA 1.576 64.637 63.100 -0.065 0.000 0.814 5 P CB 0.391 31.938 31.700 -0.255 0.000 0.787 6 N N -7.554 111.155 118.700 0.015 0.000 3.356 6 N HA -0.004 4.746 4.740 0.017 0.000 0.246 6 N C -0.400 175.117 175.510 0.011 0.000 1.480 6 N CA -0.452 52.602 53.050 0.007 0.000 0.877 6 N CB 0.514 38.990 38.487 -0.018 0.000 1.431 6 N HN -0.910 7.472 8.380 0.034 0.019 0.500 7 T N -0.858 113.698 114.554 0.003 0.000 2.869 7 T HA -0.342 4.008 4.350 -0.000 0.000 0.270 7 T C 1.059 175.759 174.700 0.000 0.000 1.082 7 T CA 4.924 67.023 62.100 -0.001 0.000 1.123 7 T CB -0.577 68.287 68.868 -0.006 0.000 0.856 7 T HN 0.358 8.597 8.240 -0.000 0.000 0.499 8 T N 3.200 117.754 114.554 -0.000 0.000 2.777 8 T HA -0.314 4.034 4.350 -0.004 0.000 0.266 8 T C 1.579 176.291 174.700 0.019 0.000 1.040 8 T CA 4.219 66.320 62.100 0.001 0.000 1.141 8 T CB -0.290 68.574 68.868 -0.007 0.000 0.868 8 T HN -0.311 8.160 8.240 -0.004 -0.234 0.444 9 G N 0.523 109.343 108.800 0.033 0.000 2.442 9 G HA2 -0.306 3.698 3.960 0.074 0.000 0.219 9 G HA3 -0.306 3.705 3.960 0.085 0.000 0.219 9 G C 0.520 175.481 174.900 0.102 0.000 1.141 9 G CA 1.699 46.843 45.100 0.073 0.000 0.763 9 G HN -0.024 8.178 8.290 0.023 0.102 0.554 10 R N 0.542 121.078 120.500 0.060 0.000 2.152 10 R HA -0.331 4.051 4.340 0.069 0.000 0.232 10 R C 1.624 177.961 176.300 0.063 0.000 1.117 10 R CA 2.415 58.546 56.100 0.052 0.000 0.981 10 R CB -0.468 29.833 30.300 0.002 0.000 0.870 10 R HN -0.524 7.675 8.270 0.035 0.092 0.451 11 N N -0.340 118.379 118.700 0.032 0.000 2.080 11 N HA -0.242 4.478 4.740 -0.034 0.000 0.189 11 N C 2.037 177.562 175.510 0.025 0.000 1.036 11 N CA 3.564 56.615 53.050 0.001 0.000 0.846 11 N CB 0.095 38.576 38.487 -0.010 0.000 1.015 11 N HN -0.355 7.865 8.380 0.029 0.177 0.423 12 I N 0.782 121.383 120.570 0.052 0.000 2.163 12 I HA -0.495 3.688 4.170 0.021 0.000 0.243 12 I C 2.153 178.313 176.117 0.072 0.000 1.085 12 I CA 4.345 65.674 61.300 0.049 0.000 1.347 12 I CB -0.048 37.982 38.000 0.049 0.000 1.044 12 I HN -0.721 7.522 8.210 0.056 0.000 0.408 13 Y N -0.817 119.497 120.300 0.022 0.000 2.207 13 Y HA -0.539 4.041 4.550 0.050 0.000 0.287 13 Y C 2.183 178.126 175.900 0.072 0.000 1.156 13 Y CA 4.602 62.730 58.100 0.046 0.000 1.182 13 Y CB -0.083 38.406 38.460 0.047 0.000 0.979 13 Y HN 0.113 8.547 8.280 0.257 0.000 0.521 14 N N -1.348 117.468 118.700 0.194 0.000 2.135 14 N HA -0.317 4.585 4.740 0.271 0.000 0.186 14 N C 2.132 177.683 175.510 0.067 0.000 1.027 14 N CA 4.201 57.299 53.050 0.080 0.000 0.849 14 N CB 0.196 38.565 38.487 -0.197 0.000 1.002 14 N HN -0.088 8.288 8.380 0.159 0.100 0.425 15 T N 2.446 117.008 114.554 0.015 0.000 2.803 15 T HA -0.469 3.889 4.350 0.013 0.000 0.269 15 T C 1.397 176.138 174.700 0.069 0.000 1.052 15 T CA 4.604 66.719 62.100 0.026 0.000 1.136 15 T CB -0.170 68.700 68.868 0.004 0.000 0.864 15 T HN 0.479 8.549 8.240 0.006 0.174 0.467 16 c N 1.267 119.898 118.600 0.051 0.000 2.543 16 c HA -0.158 4.420 4.570 0.015 0.000 0.281 16 c C 1.693 175.825 174.090 0.070 0.000 1.276 16 c CA 1.913 58.252 56.329 0.017 0.000 1.700 16 c CB -1.073 41.388 42.510 -0.081 0.000 2.093 16 c HN 0.053 8.290 8.230 0.041 0.017 0.488 17 R N 1.080 121.658 120.500 0.130 0.000 2.112 17 R HA -0.356 4.029 4.340 0.075 0.000 0.242 17 R C 2.632 179.038 176.300 0.178 0.000 1.137 17 R CA 3.322 59.526 56.100 0.174 0.000 0.944 17 R CB -0.332 30.157 30.300 0.314 0.000 0.857 17 R HN 0.116 8.349 8.270 0.121 0.109 0.435 18 F N -3.909 116.055 119.950 0.022 0.000 2.502 18 F HA -0.005 4.533 4.527 0.018 0.000 0.298 18 F C 1.812 177.616 175.800 0.007 0.000 1.111 18 F CA 1.430 59.440 58.000 0.017 0.000 1.445 18 F CB -0.156 38.856 39.000 0.021 0.000 1.081 18 F HN 0.163 8.772 8.300 0.699 0.110 0.558 19 G N -3.029 105.875 108.800 0.175 0.000 2.551 19 G HA2 -0.111 3.904 3.960 0.093 0.000 0.216 19 G HA3 -0.111 4.003 3.960 0.070 -0.112 0.216 19 G C 0.178 175.105 174.900 0.045 0.000 1.137 19 G CA 0.037 45.191 45.100 0.090 0.000 0.798 19 G HN -0.694 7.508 8.290 0.189 0.201 0.536 20 G N -1.107 107.711 108.800 0.031 0.000 2.247 20 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.111 20 G HA3 -0.175 3.787 3.960 0.004 0.000 0.111 20 G C -0.754 174.143 174.900 -0.004 0.000 1.045 20 G CA -0.465 44.638 45.100 0.004 0.000 0.715 20 G HN -0.333 7.846 8.290 0.048 0.139 0.485 21 G N -1.003 107.794 108.800 -0.005 0.000 2.940 21 G HA2 0.561 4.508 3.960 -0.021 0.000 0.164 21 G HA3 0.561 4.499 3.960 -0.037 0.000 0.164 21 G C -1.784 173.101 174.900 -0.024 0.000 1.326 21 G CA -1.197 43.890 45.100 -0.022 0.000 1.020 21 G HN -0.260 8.035 8.290 0.007 0.000 0.586 22 S N -1.610 114.066 115.700 -0.040 0.000 3.605 22 S HA 0.349 4.816 4.470 -0.005 0.000 0.301 22 S C 0.563 175.144 174.600 -0.032 0.000 1.083 22 S CA -1.608 56.578 58.200 -0.022 0.000 1.109 22 S CB 1.366 64.556 63.200 -0.015 0.000 1.364 22 S HN -0.057 8.214 8.310 -0.064 0.000 0.758 23 R N 0.685 121.189 120.500 0.006 0.000 2.103 23 R HA 0.113 4.508 4.340 0.091 0.000 0.212 23 R C 1.752 178.057 176.300 0.008 0.000 1.107 23 R CA 2.429 58.564 56.100 0.058 0.000 1.025 23 R CB -0.336 30.030 30.300 0.110 0.000 0.929 23 R HN 0.279 8.556 8.270 0.012 0.000 0.456 24 Q N -0.037 119.765 119.800 0.004 0.000 2.050 24 Q HA -0.222 4.130 4.340 0.021 0.000 0.202 24 Q C 1.960 177.935 176.000 -0.042 0.000 0.980 24 Q CA 4.101 59.902 55.803 -0.002 0.000 0.840 24 Q CB -0.460 28.280 28.738 0.003 0.000 0.898 24 Q HN 0.407 8.682 8.270 0.008 0.000 0.424 25 V N -0.490 119.387 119.914 -0.062 0.000 2.343 25 V HA -0.346 3.741 4.120 -0.055 0.000 0.247 25 V C 2.127 178.132 176.094 -0.150 0.000 1.051 25 V CA 3.668 65.920 62.300 -0.079 0.000 1.036 25 V CB -0.888 30.896 31.823 -0.065 0.000 0.654 25 V HN 0.076 8.236 8.190 -0.049 0.000 0.451 26 c N -1.274 117.162 118.600 -0.274 0.000 2.429 26 c HA -0.362 3.948 4.570 -0.433 0.000 0.277 26 c C 1.905 175.670 174.090 -0.542 0.000 1.262 26 c CA 4.000 59.972 56.329 -0.596 0.000 1.733 26 c CB -2.287 39.515 42.510 -1.180 0.000 2.010 26 c HN -0.462 7.630 8.230 -0.229 0.000 0.483 27 A N 0.222 122.881 122.820 -0.268 0.000 1.908 27 A HA -0.385 4.077 4.320 0.236 0.000 0.218 27 A C 1.957 179.553 177.584 0.021 0.000 1.181 27 A CA 3.331 55.391 52.037 0.039 0.000 0.627 27 A CB -0.788 18.275 19.000 0.105 0.000 0.818 27 A HN 0.704 8.518 8.150 -0.224 0.202 0.445 28 S N -3.103 112.583 115.700 -0.023 0.000 2.561 28 S HA -0.107 4.373 4.470 0.018 0.000 0.225 28 S C 0.923 175.514 174.600 -0.016 0.000 0.977 28 S CA 2.896 61.092 58.200 -0.006 0.000 0.926 28 S CB 0.148 63.341 63.200 -0.012 0.000 0.769 28 S HN -0.032 8.160 8.310 -0.051 0.087 0.533 29 L N -0.989 120.204 121.223 -0.051 0.000 2.298 29 L HA -0.045 4.279 4.340 -0.026 0.000 0.209 29 L C 0.625 177.492 176.870 -0.004 0.000 1.084 29 L CA 2.086 56.900 54.840 -0.044 0.000 0.816 29 L CB 0.832 42.838 42.059 -0.089 0.000 0.967 29 L HN -0.563 7.396 8.230 -0.097 0.213 0.460 30 S N -3.789 111.927 115.700 0.027 0.000 2.505 30 S HA 0.141 4.655 4.470 0.074 0.000 0.216 30 S C 0.607 175.279 174.600 0.120 0.000 1.018 30 S CA 0.348 58.611 58.200 0.104 0.000 0.911 30 S CB 1.779 65.119 63.200 0.234 0.000 0.818 30 S HN -0.069 8.239 8.310 -0.003 0.000 0.497 31 G N 1.061 109.929 108.800 0.113 0.000 2.143 31 G HA2 -0.361 3.675 3.960 0.099 0.000 0.248 31 G HA3 -0.361 3.669 3.960 0.116 0.000 0.248 31 G C -0.162 174.850 174.900 0.187 0.000 0.991 31 G CA 0.680 45.855 45.100 0.126 0.000 0.689 31 G HN 0.113 8.357 8.290 0.085 0.097 0.522 32 c N -2.263 116.462 118.600 0.208 0.000 2.480 32 c HA 0.112 4.945 4.570 0.220 -0.131 0.358 32 c C -0.176 173.990 174.090 0.126 0.000 1.309 32 c CA -1.029 55.417 56.329 0.196 0.000 2.465 32 c CB 1.217 43.849 42.510 0.203 0.000 2.379 32 c HN -0.511 7.813 8.230 0.227 0.043 0.642 33 K N 1.475 121.903 120.400 0.046 0.000 2.213 33 K HA 0.246 4.582 4.320 0.027 0.000 0.270 33 K C -1.154 175.459 176.600 0.021 0.000 1.002 33 K CA -1.495 54.795 56.287 0.006 0.000 0.868 33 K CB 1.267 33.721 32.500 -0.076 0.000 1.093 33 K HN 0.246 8.378 8.250 0.020 0.130 0.454 34 I N 5.964 126.559 120.570 0.043 0.000 2.308 34 I HA 0.044 4.243 4.170 0.048 0.000 0.293 34 I C 0.002 176.127 176.117 0.013 0.000 1.078 34 I CA -2.082 59.246 61.300 0.046 0.000 1.292 34 I CB -1.602 36.442 38.000 0.073 0.000 1.423 34 I HN 0.475 8.712 8.210 0.045 0.000 0.493 35 I N 7.713 128.281 120.570 -0.003 0.000 2.428 35 I HA 0.081 4.244 4.170 -0.011 0.000 0.296 35 I C -0.647 175.467 176.117 -0.004 0.000 0.985 35 I CA -0.476 60.817 61.300 -0.011 0.000 1.260 35 I CB 1.566 39.551 38.000 -0.024 0.000 1.389 35 I HN -0.511 7.694 8.210 -0.009 0.000 0.484 36 S N 7.807 123.505 115.700 -0.004 0.000 2.602 36 S HA 0.053 4.525 4.470 0.003 0.000 0.246 36 S C -0.977 173.621 174.600 -0.004 0.000 1.009 36 S CA -0.317 57.882 58.200 -0.001 0.000 1.052 36 S CB -0.126 63.074 63.200 0.001 0.000 0.778 36 S HN 0.406 8.713 8.310 -0.006 0.000 0.455 37 A N -0.459 122.356 122.820 -0.008 0.000 2.573 37 A HA 0.170 4.486 4.320 -0.007 0.000 0.310 37 A C -2.053 175.523 177.584 -0.013 0.000 1.142 37 A CA -0.191 51.840 52.037 -0.009 0.000 0.620 37 A CB 0.821 19.815 19.000 -0.009 0.000 1.382 37 A HN -0.787 7.251 8.150 -0.010 0.106 0.545 38 S N -0.193 115.500 115.700 -0.012 0.000 2.679 38 S HA -0.020 4.440 4.470 -0.016 0.000 0.233 38 S C -0.762 173.828 174.600 -0.016 0.000 0.951 38 S CA 0.738 58.930 58.200 -0.014 0.000 0.973 38 S CB -0.159 63.035 63.200 -0.011 0.000 0.778 38 S HN 0.195 8.499 8.310 -0.010 0.000 0.477 39 T N 1.103 115.646 114.554 -0.018 0.000 2.883 39 T HA 0.141 4.480 4.350 -0.019 0.000 0.284 39 T C -2.063 172.620 174.700 -0.028 0.000 1.041 39 T CA -1.278 60.810 62.100 -0.020 0.000 1.007 39 T CB 2.920 71.777 68.868 -0.018 0.000 1.220 39 T HN -0.633 7.492 8.240 -0.017 0.104 0.552 40 c N 0.354 118.935 118.600 -0.032 0.000 3.113 40 c HA 0.277 4.818 4.570 -0.048 0.000 0.376 40 c C -1.767 172.291 174.090 -0.052 0.000 1.077 40 c CA -2.542 53.759 56.329 -0.046 0.000 1.253 40 c CB 1.260 43.739 42.510 -0.051 0.000 1.637 40 c HN 0.165 8.378 8.230 -0.028 0.000 0.535 41 P HA 0.122 4.512 4.420 -0.050 0.000 0.302 41 P C -0.808 176.440 177.300 -0.088 0.000 1.301 41 P CA -0.552 62.506 63.100 -0.070 0.000 0.745 41 P CB 0.935 32.588 31.700 -0.078 0.000 1.331 42 S N -1.051 114.600 115.700 -0.081 0.000 3.122 42 S HA -0.030 4.409 4.470 -0.051 0.000 0.249 42 S C -1.083 173.429 174.600 -0.146 0.000 1.334 42 S CA 0.420 58.578 58.200 -0.071 0.000 1.251 42 S CB -0.914 62.268 63.200 -0.030 0.000 1.034 42 S HN 0.105 8.374 8.310 -0.068 0.000 0.478 43 D N 1.240 121.460 120.400 -0.300 0.000 3.008 43 D HA 0.044 4.221 4.640 -0.770 0.000 0.312 43 D C -1.679 173.926 176.300 -1.159 0.000 1.361 43 D CA -0.836 52.702 54.000 -0.770 0.000 0.858 43 D CB 0.469 40.884 40.800 -0.642 0.000 1.098 43 D HN -0.683 7.430 8.370 -0.236 0.115 0.482 44 Y N -6.756 113.545 120.300 0.002 0.000 2.844 44 Y HA -0.255 4.294 4.550 -0.002 0.000 0.130 44 Y C -2.066 173.832 175.900 -0.004 0.000 1.797 44 Y CA -2.168 55.932 58.100 -0.000 0.000 1.082 44 Y CB -2.250 36.211 38.460 0.002 0.000 1.701 44 Y HN -0.415 7.739 8.280 -0.097 0.068 0.318 45 P HA -0.040 4.371 4.420 -0.015 0.000 0.225 45 P C -1.517 175.804 177.300 0.036 0.000 1.768 45 P CA -0.676 62.431 63.100 0.011 0.000 0.943 45 P CB -1.312 30.382 31.700 -0.010 0.000 1.936 46 K N 0.000 120.446 120.400 0.076 0.000 2.780 46 K HA 0.000 4.339 4.320 0.031 0.000 0.191 46 K CA 0.000 56.319 56.287 0.054 0.000 0.838 46 K CB 0.000 32.542 32.500 0.070 0.000 1.064 46 K HN 0.000 8.291 8.250 0.132 0.038 0.543