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 1z6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRRRSVQWc AVSQPEATKc FQWQRNMRKV RGPPVScIKR DSPIQcIQA 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 R N -0.235 120.271 120.500 0.010 0.000 2.051 2 R HA 0.018 4.362 4.340 0.005 0.000 0.225 2 R C 0.679 176.980 176.300 0.002 0.000 1.155 2 R CA 1.006 57.110 56.100 0.006 0.000 0.945 2 R CB 0.356 30.661 30.300 0.009 0.000 0.840 2 R HN 0.279 8.557 8.270 0.014 0.000 0.432 3 R N -2.047 118.453 120.500 0.000 0.000 4.650 3 R HA 0.060 4.396 4.340 -0.006 0.000 0.128 3 R C -0.493 175.803 176.300 -0.006 0.000 1.329 3 R CA 0.109 56.205 56.100 -0.007 0.000 0.975 3 R CB 1.007 31.298 30.300 -0.015 0.000 1.371 3 R HN -0.279 7.994 8.270 0.004 0.000 0.424 4 R N 1.481 121.976 120.500 -0.008 0.000 2.445 4 R HA 0.270 4.608 4.340 -0.003 0.000 0.308 4 R C -0.176 176.133 176.300 0.015 0.000 0.961 4 R CA -0.433 55.664 56.100 -0.005 0.000 0.862 4 R CB 0.587 30.872 30.300 -0.025 0.000 1.144 4 R HN -0.002 8.262 8.270 -0.011 0.000 0.447 5 R N 3.287 123.800 120.500 0.022 0.000 2.200 5 R HA -0.039 4.325 4.340 0.041 0.000 0.208 5 R C -0.052 176.283 176.300 0.058 0.000 1.033 5 R CA 0.990 57.112 56.100 0.037 0.000 1.000 5 R CB 0.373 30.690 30.300 0.029 0.000 0.906 5 R HN 0.340 8.619 8.270 0.015 0.000 0.462 6 S N -0.488 115.242 115.700 0.051 0.000 2.614 6 S HA 0.209 4.752 4.470 0.121 0.000 0.288 6 S C -1.535 173.096 174.600 0.052 0.000 1.137 6 S CA -0.696 57.550 58.200 0.078 0.000 0.992 6 S CB 2.410 65.648 63.200 0.063 0.000 1.026 6 S HN -0.520 7.778 8.310 0.031 0.030 0.486 7 V N 1.385 121.351 119.914 0.086 0.000 3.871 7 V HA 0.149 4.198 4.120 -0.118 0.000 0.274 7 V C -0.556 175.525 176.094 -0.020 0.000 1.104 7 V CA -2.247 60.002 62.300 -0.085 0.000 0.852 7 V CB 0.730 32.279 31.823 -0.458 0.000 1.222 7 V HN 0.252 8.572 8.190 0.217 0.000 0.420 8 Q N -1.045 118.671 119.800 -0.140 0.000 2.628 8 Q HA 0.156 4.538 4.340 0.069 0.000 0.397 8 Q C -1.518 174.562 176.000 0.133 0.000 0.916 8 Q CA 0.015 55.820 55.803 0.004 0.000 1.071 8 Q CB 0.526 29.236 28.738 -0.048 0.000 1.367 8 Q HN 0.100 8.133 8.270 -0.395 0.000 0.404 9 W N -0.685 120.612 121.300 -0.005 0.000 3.305 9 W HA 0.216 4.871 4.660 -0.008 0.000 0.398 9 W C -0.440 176.075 176.519 -0.007 0.000 1.077 9 W CA -1.762 55.579 57.345 -0.007 0.000 1.137 9 W CB -0.393 29.062 29.460 -0.009 0.000 1.501 9 W HN -0.324 8.242 8.180 0.642 0.000 0.612 10 c N -0.901 117.726 118.600 0.045 0.000 2.425 10 c HA -0.270 4.283 4.570 -0.029 0.000 0.277 10 c C 1.799 175.747 174.090 -0.237 0.000 1.280 10 c CA 1.978 58.234 56.329 -0.121 0.000 1.744 10 c CB -1.468 40.939 42.510 -0.173 0.000 1.989 10 c HN 0.117 8.403 8.230 0.094 0.000 0.491 11 A N 0.138 122.591 122.820 -0.612 0.000 2.084 11 A HA -0.245 3.846 4.320 -0.381 0.000 0.221 11 A C 1.626 179.159 177.584 -0.084 0.000 1.161 11 A CA 2.466 54.223 52.037 -0.467 0.000 0.653 11 A CB -0.764 17.780 19.000 -0.760 0.000 0.802 11 A HN 0.177 7.607 8.150 -1.172 0.017 0.457 12 V N -2.852 117.097 119.914 0.060 0.000 2.295 12 V HA -0.292 3.904 4.120 0.127 0.000 0.246 12 V C 1.096 177.213 176.094 0.039 0.000 1.049 12 V CA 2.938 65.302 62.300 0.105 0.000 1.024 12 V CB 0.269 32.178 31.823 0.144 0.000 0.648 12 V HN -0.627 7.454 8.190 0.096 0.166 0.447 13 S N -1.416 114.291 115.700 0.013 0.000 2.158 13 S HA 0.119 4.592 4.470 0.005 0.000 0.160 13 S C -1.348 173.240 174.600 -0.021 0.000 1.693 13 S CA -0.118 58.083 58.200 0.002 0.000 1.251 13 S CB -0.817 62.390 63.200 0.013 0.000 1.153 13 S HN -0.606 7.708 8.310 0.008 0.000 0.439 14 Q N 4.643 124.420 119.800 -0.038 0.000 3.394 14 Q HA 0.357 4.676 4.340 -0.035 0.000 0.285 14 Q C -1.364 174.612 176.000 -0.039 0.000 0.866 14 Q CA -2.038 53.734 55.803 -0.050 0.000 0.844 14 Q CB 0.126 28.805 28.738 -0.097 0.000 1.472 14 Q HN -0.030 8.219 8.270 -0.035 0.000 0.401 15 P HA 0.028 4.438 4.420 -0.016 0.000 0.247 15 P C -1.518 175.776 177.300 -0.010 0.000 1.225 15 P CA 0.428 63.520 63.100 -0.013 0.000 0.768 15 P CB 0.135 31.832 31.700 -0.005 0.000 1.020 16 E N -2.244 117.950 120.200 -0.011 0.000 2.343 16 E HA 0.169 4.518 4.350 -0.001 0.000 0.260 16 E C -1.711 174.889 176.600 -0.001 0.000 0.908 16 E CA -0.855 55.545 56.400 0.000 0.000 0.814 16 E CB 0.369 30.077 29.700 0.014 0.000 1.302 16 E HN -0.400 7.839 8.360 -0.017 0.110 0.408 17 A N 2.985 125.802 122.820 -0.005 0.000 2.574 17 A HA 0.267 4.581 4.320 -0.010 0.000 0.283 17 A C -0.313 177.284 177.584 0.022 0.000 1.270 17 A CA 0.149 52.182 52.037 -0.007 0.000 0.945 17 A CB 0.043 19.022 19.000 -0.035 0.000 1.127 17 A HN 0.217 8.363 8.150 -0.006 0.000 0.522 18 T N -1.438 113.140 114.554 0.040 0.000 2.985 18 T HA 0.046 4.433 4.350 0.062 0.000 0.254 18 T C 1.069 175.834 174.700 0.108 0.000 1.021 18 T CA 0.206 62.342 62.100 0.058 0.000 0.957 18 T CB 0.475 69.360 68.868 0.028 0.000 1.047 18 T HN -0.469 7.717 8.240 0.033 0.075 0.511 19 K N 2.702 123.177 120.400 0.124 0.000 2.160 19 K HA -0.187 4.236 4.320 0.171 0.000 0.206 19 K C -0.301 176.525 176.600 0.378 0.000 1.047 19 K CA 1.195 57.608 56.287 0.210 0.000 0.930 19 K CB -0.176 32.436 32.500 0.187 0.000 0.720 19 K HN -0.187 8.117 8.250 0.089 0.000 0.450 20 c N -0.978 117.829 118.600 0.345 0.000 2.637 20 c HA -0.194 4.896 4.570 0.867 0.000 0.403 20 c C -0.289 174.148 174.090 0.577 0.000 1.361 20 c CA 1.341 58.002 56.329 0.553 0.000 1.339 20 c CB -3.383 39.310 42.510 0.304 0.000 2.293 20 c HN 0.207 8.542 8.230 0.223 0.029 0.620 21 F N 5.840 125.944 119.950 0.256 0.000 2.360 21 F HA 0.332 4.837 4.527 -0.037 0.000 0.295 21 F C -2.160 173.251 175.800 -0.648 0.000 0.844 21 F CA -0.164 57.767 58.000 -0.116 0.000 1.072 21 F CB 2.126 41.082 39.000 -0.073 0.000 1.005 21 F HN -0.476 8.126 8.300 0.501 -0.001 0.727 22 Q N 0.120 118.675 119.800 -2.075 0.000 2.268 22 Q HA 0.226 3.317 4.340 -2.080 0.000 0.266 22 Q C -2.119 173.049 176.000 -1.386 0.000 1.006 22 Q CA -0.036 54.531 55.803 -2.060 0.000 0.824 22 Q CB 2.646 30.220 28.738 -1.940 0.000 1.306 22 Q HN -0.541 6.856 8.270 -1.455 0.000 0.424 23 W N 2.458 123.583 121.300 -0.292 0.000 4.502 23 W HA 0.257 4.830 4.660 -0.146 0.000 0.167 23 W C -1.643 174.804 176.519 -0.120 0.000 3.449 23 W CA 0.220 57.469 57.345 -0.161 0.000 1.214 23 W CB 0.682 30.077 29.460 -0.108 0.000 2.088 23 W HN -0.035 7.372 8.180 -1.289 0.000 0.386 24 Q N -0.762 119.244 119.800 0.343 0.000 2.340 24 Q HA 0.308 4.682 4.340 0.056 0.000 0.276 24 Q C 0.142 176.270 176.000 0.213 0.000 1.048 24 Q CA -1.345 54.560 55.803 0.170 0.000 0.832 24 Q CB 3.405 32.220 28.738 0.129 0.000 1.373 24 Q HN -0.543 8.191 8.270 0.775 0.000 0.409 25 R N 0.608 121.161 120.500 0.089 0.000 2.204 25 R HA -0.421 3.992 4.340 0.072 -0.029 0.253 25 R C -1.176 175.196 176.300 0.119 0.000 1.172 25 R CA 2.559 58.708 56.100 0.082 0.000 0.994 25 R CB -0.651 29.667 30.300 0.031 0.000 0.874 25 R HN 0.572 8.864 8.270 0.037 0.000 0.462 26 N N -1.889 116.876 118.700 0.107 0.000 2.679 26 N HA 0.087 5.052 4.740 0.071 -0.182 0.302 26 N C -0.905 174.634 175.510 0.048 0.000 1.941 26 N CA -1.003 52.089 53.050 0.070 0.000 0.875 26 N CB 0.672 39.181 38.487 0.037 0.000 1.278 26 N HN -0.498 7.892 8.380 0.102 0.051 0.490 27 M N 0.529 120.166 119.600 0.061 0.000 2.200 27 M HA -0.280 4.388 4.480 -0.014 -0.196 0.261 27 M C 0.130 176.357 176.300 -0.122 0.000 1.074 27 M CA 3.441 58.700 55.300 -0.069 0.000 1.098 27 M CB 0.449 32.841 32.600 -0.348 0.000 1.268 27 M HN -0.347 8.039 8.290 0.161 0.000 0.432 28 R N -3.063 117.335 120.500 -0.170 0.000 2.107 28 R HA -0.018 4.260 4.340 -0.104 0.000 0.195 28 R C -0.203 176.053 176.300 -0.073 0.000 1.214 28 R CA 0.814 56.837 56.100 -0.129 0.000 1.129 28 R CB 0.540 30.737 30.300 -0.172 0.000 1.045 28 R HN 0.093 8.229 8.270 -0.224 0.000 0.489 29 K N -2.578 117.783 120.400 -0.066 0.000 2.603 29 K HA 0.116 4.426 4.320 -0.018 0.000 0.195 29 K C -0.681 175.919 176.600 0.001 0.000 1.213 29 K CA -0.846 55.425 56.287 -0.027 0.000 1.084 29 K CB 0.504 32.988 32.500 -0.027 0.000 0.981 29 K HN 0.102 8.293 8.250 -0.098 0.000 0.577 30 V N -0.760 119.164 119.914 0.017 0.000 2.673 30 V HA -0.070 4.095 4.120 0.074 0.000 0.303 30 V C 0.719 176.858 176.094 0.074 0.000 1.046 30 V CA -0.227 62.124 62.300 0.085 0.000 1.126 30 V CB 0.184 32.144 31.823 0.227 0.000 0.934 30 V HN -0.276 7.905 8.190 -0.015 0.000 0.487 31 R N 7.452 127.990 120.500 0.063 0.000 2.149 31 R HA -0.184 4.176 4.340 0.033 0.000 0.177 31 R C 0.986 177.312 176.300 0.044 0.000 0.933 31 R CA 1.252 57.378 56.100 0.043 0.000 1.168 31 R CB -0.737 29.582 30.300 0.032 0.000 0.669 31 R HN 0.424 8.734 8.270 0.066 0.000 0.554 32 G N -1.794 107.025 108.800 0.033 0.000 2.468 32 G HA2 0.178 4.149 3.960 0.017 0.000 0.264 32 G HA3 0.178 4.143 3.960 0.009 0.000 0.264 32 G C -1.722 173.190 174.900 0.020 0.000 1.460 32 G CA -0.871 44.240 45.100 0.019 0.000 1.060 32 G HN -0.164 8.144 8.290 0.030 0.000 0.543 33 P HA -0.068 4.325 4.420 -0.044 0.000 0.269 33 P C -2.205 175.041 177.300 -0.090 0.000 1.200 33 P CA -0.338 62.729 63.100 -0.055 0.000 0.779 33 P CB -0.690 30.960 31.700 -0.083 0.000 0.841 34 P HA -0.239 4.048 4.420 -0.223 0.000 0.265 34 P C -1.131 175.896 177.300 -0.454 0.000 1.167 34 P CA 0.946 63.694 63.100 -0.586 0.000 0.760 34 P CB 0.136 31.087 31.700 -1.247 0.000 0.783 35 V N 0.942 120.727 119.914 -0.215 0.000 5.044 35 V HA 0.004 4.064 4.120 -0.100 0.000 0.132 35 V C -1.301 174.942 176.094 0.247 0.000 1.180 35 V CA 0.490 62.800 62.300 0.016 0.000 1.156 35 V CB 1.783 33.658 31.823 0.086 0.000 1.523 35 V HN 0.299 8.520 8.190 0.051 0.000 0.618 36 S N -2.295 113.680 115.700 0.459 0.000 2.572 36 S HA 0.439 5.170 4.470 0.434 0.000 0.274 36 S C -1.369 173.362 174.600 0.219 0.000 1.150 36 S CA -0.776 57.641 58.200 0.361 0.000 0.944 36 S CB 2.464 65.767 63.200 0.172 0.000 1.071 36 S HN -0.629 7.944 8.310 0.438 0.000 0.479 37 c N 0.739 119.380 118.600 0.069 0.000 3.183 37 c HA 0.311 4.740 4.570 -0.235 0.000 0.285 37 c C -0.074 173.956 174.090 -0.099 0.000 1.313 37 c CA -1.294 54.914 56.329 -0.203 0.000 1.711 37 c CB 0.538 42.731 42.510 -0.529 0.000 2.135 37 c HN 0.349 8.694 8.230 0.192 0.000 0.651 38 I N -1.247 119.314 120.570 -0.014 0.000 3.783 38 I HA -0.013 4.134 4.170 -0.039 0.000 0.310 38 I C 0.160 176.276 176.117 -0.002 0.000 1.274 38 I CA -0.320 60.972 61.300 -0.013 0.000 1.294 38 I CB -0.013 37.993 38.000 0.010 0.000 1.051 38 I HN -0.232 7.953 8.210 0.040 0.049 0.435 39 K N -1.100 119.306 120.400 0.011 0.000 3.001 39 K HA 0.033 4.360 4.320 0.012 0.000 0.257 39 K C -0.507 176.094 176.600 0.003 0.000 1.290 39 K CA 0.099 56.395 56.287 0.015 0.000 1.252 39 K CB -2.010 30.509 32.500 0.032 0.000 1.656 39 K HN 0.136 8.352 8.250 0.022 0.046 0.351 40 R N -1.027 119.467 120.500 -0.010 0.000 2.716 40 R HA 0.200 4.535 4.340 -0.008 0.000 0.186 40 R C 0.173 176.467 176.300 -0.011 0.000 0.830 40 R CA -0.356 55.735 56.100 -0.015 0.000 1.059 40 R CB 1.050 31.331 30.300 -0.032 0.000 1.531 40 R HN -0.450 7.741 8.270 -0.013 0.071 0.633 41 D N -1.232 119.161 120.400 -0.012 0.000 2.752 41 D HA 0.278 4.917 4.640 -0.002 0.000 0.313 41 D C -1.107 175.191 176.300 -0.004 0.000 1.225 41 D CA -0.618 53.378 54.000 -0.006 0.000 0.976 41 D CB 2.435 43.231 40.800 -0.006 0.000 1.443 41 D HN -0.310 8.049 8.370 -0.017 0.000 0.515 42 S N -0.813 114.888 115.700 0.002 0.000 2.387 42 S HA 0.130 4.602 4.470 0.002 0.000 0.221 42 S C -1.083 173.518 174.600 0.002 0.000 1.041 42 S CA 1.357 59.559 58.200 0.004 0.000 0.959 42 S CB -0.543 62.663 63.200 0.010 0.000 0.843 42 S HN 0.100 8.413 8.310 0.005 0.000 0.488 43 P HA 0.145 4.568 4.420 0.005 0.000 0.283 43 P C -1.624 175.667 177.300 -0.015 0.000 1.271 43 P CA -0.718 62.388 63.100 0.010 0.000 0.841 43 P CB 0.592 32.319 31.700 0.045 0.000 1.122 44 I N -2.773 117.768 120.570 -0.049 0.000 2.775 44 I HA 0.023 4.141 4.170 -0.087 0.000 0.290 44 I C 0.226 176.309 176.117 -0.057 0.000 1.203 44 I CA -1.018 60.226 61.300 -0.093 0.000 1.433 44 I CB -0.138 37.742 38.000 -0.201 0.000 1.354 44 I HN 0.007 8.184 8.210 -0.055 0.000 0.579 45 Q N 1.843 121.603 119.800 -0.067 0.000 2.244 45 Q HA 0.102 4.432 4.340 -0.016 0.000 0.239 45 Q C -0.607 175.366 176.000 -0.045 0.000 0.890 45 Q CA -0.671 55.105 55.803 -0.046 0.000 0.964 45 Q CB -1.769 26.930 28.738 -0.065 0.000 1.076 45 Q HN 0.280 8.498 8.270 -0.087 0.000 0.447 46 c N 0.046 118.616 118.600 -0.050 0.000 2.457 46 c HA -0.057 4.480 4.570 -0.057 0.000 0.262 46 c C 1.324 175.448 174.090 0.057 0.000 2.638 46 c CA -0.247 56.060 56.329 -0.037 0.000 1.785 46 c CB 0.056 42.488 42.510 -0.130 0.000 1.919 46 c HN -0.009 8.062 8.230 -0.070 0.117 0.507 47 I N -0.771 119.869 120.570 0.117 0.000 2.145 47 I HA -0.300 3.923 4.170 0.087 0.000 0.244 47 I C 0.242 176.458 176.117 0.165 0.000 1.075 47 I CA 2.170 63.559 61.300 0.147 0.000 1.332 47 I CB -1.122 37.000 38.000 0.203 0.000 1.033 47 I HN 0.013 8.285 8.210 0.104 0.000 0.410 48 Q N -2.633 117.343 119.800 0.294 0.000 2.633 48 Q HA 0.216 4.633 4.340 0.129 0.000 0.292 48 Q C -1.487 174.681 176.000 0.280 0.000 1.089 48 Q CA -1.305 54.636 55.803 0.231 0.000 0.811 48 Q CB 2.647 31.465 28.738 0.135 0.000 1.472 48 Q HN -0.594 7.957 8.270 0.474 0.003 0.464 49 A N 0.000 122.931 122.820 0.184 0.000 2.254 49 A HA 0.000 4.410 4.320 0.150 0.000 0.244 49 A CA 0.000 52.136 52.037 0.166 0.000 0.836 49 A CB 0.000 19.050 19.000 0.084 0.000 0.831 49 A HN 0.000 8.220 8.150 0.116 0.000 0.486