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 2l1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPFWRGVSL RPIGAScRDD SEcITRLcRK RRcSLSVAQE 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 M HA 0.000 4.280 4.480 -0.334 0.000 0.227 1 M C 0.000 176.024 176.300 -0.460 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.273 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 T N 0.711 114.808 114.554 -0.761 0.000 3.689 2 T HA 0.199 4.069 4.350 -0.800 0.000 0.293 2 T C -2.104 171.898 174.700 -1.163 0.000 0.955 2 T CA 0.016 61.625 62.100 -0.818 0.000 1.130 2 T CB -0.417 68.222 68.868 -0.381 0.000 1.138 2 T HN -0.032 7.764 8.240 -0.740 0.000 0.477 3 P HA 0.127 3.930 4.420 -1.027 0.000 0.249 3 P C -0.985 175.788 177.300 -0.879 0.000 1.737 3 P CA -0.216 62.377 63.100 -0.846 0.000 1.128 3 P CB -1.425 30.013 31.700 -0.437 0.000 1.942 4 F N -0.115 119.262 119.950 -0.955 0.000 2.502 4 F HA -0.215 4.124 4.527 -0.312 0.000 0.298 4 F C 0.437 176.090 175.800 -0.245 0.000 1.111 4 F CA 2.468 60.152 58.000 -0.526 0.000 1.445 4 F CB 0.004 38.748 39.000 -0.426 0.000 1.081 4 F HN -0.175 7.079 8.300 -1.675 0.041 0.558 5 W N -5.490 115.896 121.300 0.143 0.000 2.410 5 W HA 0.329 5.043 4.660 0.090 0.000 0.400 5 W C -0.837 175.706 176.519 0.040 0.000 0.777 5 W CA -2.385 55.012 57.345 0.086 0.000 2.632 5 W CB -0.650 28.857 29.460 0.079 0.000 1.504 5 W HN -0.393 6.938 8.180 -1.334 0.049 0.757 6 R N -0.412 120.110 120.500 0.037 0.000 2.987 6 R HA 0.307 4.699 4.340 0.086 0.000 0.248 6 R C 0.110 176.417 176.300 0.012 0.000 1.264 6 R CA -2.275 53.839 56.100 0.022 0.000 1.026 6 R CB 2.171 32.434 30.300 -0.061 0.000 1.286 6 R HN -0.647 7.533 8.270 -0.035 0.070 0.483 7 G N 0.932 109.735 108.800 0.005 0.000 3.102 7 G HA2 0.005 3.975 3.960 0.016 0.000 0.264 7 G HA3 0.005 3.968 3.960 0.005 0.000 0.264 7 G C -0.078 174.813 174.900 -0.015 0.000 0.788 7 G CA 0.119 45.221 45.100 0.004 0.000 2.029 7 G HN 0.193 8.486 8.290 0.005 0.000 0.608 8 V N -0.478 119.424 119.914 -0.020 0.000 3.596 8 V HA 0.197 4.290 4.120 -0.044 0.000 0.288 8 V C 0.363 176.449 176.094 -0.013 0.000 1.021 8 V CA -1.776 60.505 62.300 -0.031 0.000 1.020 8 V CB 0.678 32.475 31.823 -0.043 0.000 1.243 8 V HN -0.396 7.726 8.190 -0.010 0.062 0.433 9 S N -1.469 114.223 115.700 -0.014 0.000 2.660 9 S HA -0.007 4.460 4.470 -0.005 0.000 0.223 9 S C -0.670 173.931 174.600 0.003 0.000 0.963 9 S CA 1.565 59.762 58.200 -0.006 0.000 0.932 9 S CB -0.432 62.763 63.200 -0.009 0.000 0.775 9 S HN 0.107 8.403 8.310 -0.023 0.000 0.531 10 L N -0.194 121.034 121.223 0.009 0.000 2.161 10 L HA 0.399 4.749 4.340 0.016 0.000 0.248 10 L C -1.504 175.382 176.870 0.027 0.000 1.088 10 L CA -1.311 53.540 54.840 0.018 0.000 0.987 10 L CB 2.777 44.851 42.059 0.025 0.000 1.563 10 L HN -0.900 7.220 8.230 0.005 0.113 0.472 11 R N -0.502 120.018 120.500 0.034 0.000 2.221 11 R HA 0.418 4.783 4.340 0.040 0.000 0.327 11 R C -2.483 173.855 176.300 0.064 0.000 1.033 11 R CA -2.521 53.605 56.100 0.043 0.000 0.887 11 R CB -0.099 30.223 30.300 0.038 0.000 1.057 11 R HN 0.361 8.651 8.270 0.033 0.000 0.455 12 P HA 0.294 4.930 4.420 0.128 -0.139 0.274 12 P C 0.457 177.842 177.300 0.142 0.000 1.260 12 P CA -0.956 62.217 63.100 0.122 0.000 0.793 12 P CB 0.911 32.691 31.700 0.132 0.000 1.048 13 I N -1.092 119.608 120.570 0.216 0.000 2.091 13 I HA -0.373 3.882 4.170 0.142 0.000 0.239 13 I C 2.524 178.720 176.117 0.132 0.000 1.061 13 I CA 2.782 64.199 61.300 0.196 0.000 1.317 13 I CB -1.115 37.075 38.000 0.317 0.000 1.031 13 I HN -0.093 8.291 8.210 0.291 0.000 0.401 14 G N 0.631 109.516 108.800 0.142 0.000 3.325 14 G HA2 -0.089 3.907 3.960 0.061 0.000 0.242 14 G HA3 -0.089 3.919 3.960 0.080 0.000 0.242 14 G C -1.618 173.324 174.900 0.069 0.000 1.120 14 G CA -0.152 44.999 45.100 0.085 0.000 1.778 14 G HN 0.178 8.590 8.290 0.203 0.000 0.610 15 A N -0.390 122.470 122.820 0.066 0.000 2.530 15 A HA 0.371 4.717 4.320 0.044 0.000 0.288 15 A C -1.794 175.812 177.584 0.038 0.000 1.172 15 A CA -1.185 50.882 52.037 0.050 0.000 0.733 15 A CB 2.176 21.209 19.000 0.055 0.000 1.320 15 A HN -0.166 7.908 8.150 0.072 0.119 0.419 16 S N -1.369 114.349 115.700 0.030 0.000 2.632 16 S HA 0.134 4.617 4.470 0.022 0.000 0.271 16 S C -0.672 173.942 174.600 0.022 0.000 1.260 16 S CA -0.641 57.573 58.200 0.023 0.000 1.010 16 S CB 0.661 63.872 63.200 0.018 0.000 0.965 16 S HN 0.035 8.363 8.310 0.030 0.000 0.534 17 c N 2.186 120.797 118.600 0.018 0.000 2.719 17 c HA 0.259 4.840 4.570 0.018 0.000 0.327 17 c C -1.355 172.742 174.090 0.012 0.000 1.238 17 c CA -1.636 54.703 56.329 0.016 0.000 1.727 17 c CB 2.196 44.715 42.510 0.015 0.000 2.256 17 c HN 0.553 8.707 8.230 0.016 0.085 0.489 18 R N -1.151 119.355 120.500 0.011 0.000 2.561 18 R HA 0.244 4.589 4.340 0.008 0.000 0.213 18 R C -1.154 175.150 176.300 0.007 0.000 0.885 18 R CA 0.339 56.445 56.100 0.009 0.000 1.002 18 R CB 1.657 31.962 30.300 0.009 0.000 1.432 18 R HN 0.299 8.576 8.270 0.012 0.000 0.651 19 D N -2.492 117.913 120.400 0.008 0.000 2.654 19 D HA 0.150 4.793 4.640 0.005 0.000 0.231 19 D C -1.322 174.982 176.300 0.007 0.000 1.239 19 D CA -1.215 52.789 54.000 0.007 0.000 0.790 19 D CB 2.653 43.457 40.800 0.006 0.000 1.480 19 D HN -0.609 7.767 8.370 0.010 0.000 0.442 20 D N 2.246 122.649 120.400 0.005 0.000 2.158 20 D HA -0.283 4.431 4.640 0.005 -0.070 0.197 20 D C 2.072 178.377 176.300 0.008 0.000 0.995 20 D CA 3.518 57.521 54.000 0.005 0.000 0.846 20 D CB 0.132 40.933 40.800 0.002 0.000 0.941 20 D HN 0.389 8.761 8.370 0.004 0.000 0.456 21 S N -1.309 114.396 115.700 0.008 0.000 2.442 21 S HA -0.257 4.219 4.470 0.010 0.000 0.236 21 S C 0.679 175.286 174.600 0.013 0.000 1.007 21 S CA 2.840 61.046 58.200 0.010 0.000 0.965 21 S CB -0.241 62.964 63.200 0.008 0.000 0.773 21 S HN 0.214 8.927 8.310 0.007 -0.399 0.504 22 E N -0.450 119.758 120.200 0.013 0.000 2.150 22 E HA -0.133 4.226 4.350 0.015 0.000 0.193 22 E C -0.407 176.206 176.600 0.022 0.000 0.985 22 E CA 1.592 58.002 56.400 0.016 0.000 0.814 22 E CB 0.563 30.272 29.700 0.015 0.000 0.752 22 E HN -0.222 7.970 8.360 0.011 0.175 0.466 23 c N -1.480 117.134 118.600 0.023 0.000 2.463 23 c HA 0.093 4.837 4.570 0.039 -0.151 0.380 23 c C 2.177 176.291 174.090 0.038 0.000 1.264 23 c CA 0.970 57.318 56.329 0.032 0.000 2.161 23 c CB 0.125 42.650 42.510 0.025 0.000 2.515 23 c HN -0.269 7.835 8.230 0.018 0.137 0.565 24 I N 5.627 126.233 120.570 0.060 0.000 2.264 24 I HA -0.316 3.893 4.170 0.065 0.000 0.248 24 I C 0.300 176.472 176.117 0.091 0.000 1.111 24 I CA 3.272 64.625 61.300 0.087 0.000 1.382 24 I CB 0.480 38.563 38.000 0.138 0.000 1.060 24 I HN 0.890 9.045 8.210 0.067 0.096 0.418 25 T N -5.190 109.390 114.554 0.043 0.000 3.129 25 T HA -0.056 4.285 4.350 -0.014 0.000 0.251 25 T C -0.128 174.558 174.700 -0.022 0.000 1.117 25 T CA -0.700 61.381 62.100 -0.033 0.000 1.034 25 T CB -0.119 68.655 68.868 -0.157 0.000 0.968 25 T HN -0.034 8.217 8.240 0.041 0.013 0.526 26 R N -0.334 120.167 120.500 0.002 0.000 3.336 26 R HA -0.450 4.115 4.340 0.007 -0.222 0.260 26 R C -1.664 174.631 176.300 -0.009 0.000 1.032 26 R CA 0.851 56.951 56.100 0.001 0.000 0.693 26 R CB -1.695 28.606 30.300 0.002 0.000 1.134 26 R HN -0.317 7.752 8.270 0.017 0.210 0.433 27 L N -1.684 119.533 121.223 -0.010 0.000 2.518 27 L HA 0.195 4.658 4.340 -0.011 -0.130 0.262 27 L C -1.424 175.444 176.870 -0.004 0.000 0.982 27 L CA -0.677 54.156 54.840 -0.013 0.000 0.873 27 L CB 1.811 43.854 42.059 -0.027 0.000 1.198 27 L HN -0.223 8.004 8.230 -0.005 0.000 0.427 28 c N 8.102 126.701 118.600 -0.001 0.000 2.145 28 c HA 0.191 4.876 4.570 0.007 -0.111 0.374 28 c C -0.504 173.587 174.090 0.002 0.000 1.035 28 c CA -1.108 55.223 56.329 0.003 0.000 1.431 28 c CB -1.810 40.702 42.510 0.004 0.000 1.789 28 c HN 1.203 9.940 8.230 -0.002 -0.508 0.483 29 R N 6.530 127.031 120.500 0.002 0.000 2.441 29 R HA -0.069 4.270 4.340 -0.001 0.000 0.300 29 R C -0.366 175.936 176.300 0.003 0.000 1.284 29 R CA 0.052 56.152 56.100 0.001 0.000 1.069 29 R CB -0.201 30.099 30.300 -0.000 0.000 1.087 29 R HN 0.465 8.737 8.270 0.004 0.000 0.519 30 K N 5.208 125.609 120.400 0.002 0.000 3.148 30 K HA -0.412 3.909 4.320 0.002 0.000 0.267 30 K C -1.113 175.489 176.600 0.004 0.000 0.996 30 K CA 1.011 57.300 56.287 0.002 0.000 0.737 30 K CB -1.860 30.641 32.500 0.002 0.000 1.308 30 K HN 0.338 8.589 8.250 0.001 0.000 0.470 31 R N -6.855 113.648 120.500 0.005 0.000 3.936 31 R HA -0.553 3.792 4.340 0.007 0.000 0.366 31 R C -1.587 174.719 176.300 0.010 0.000 1.158 31 R CA 1.517 57.622 56.100 0.007 0.000 0.969 31 R CB -0.809 29.495 30.300 0.006 0.000 1.504 31 R HN 0.089 8.361 8.270 0.005 0.000 0.538 32 R N -3.759 116.747 120.500 0.011 0.000 2.837 32 R HA 0.345 4.757 4.340 0.018 -0.061 0.271 32 R C -1.602 174.709 176.300 0.018 0.000 0.993 32 R CA -1.275 54.834 56.100 0.015 0.000 0.931 32 R CB 4.659 34.967 30.300 0.014 0.000 1.206 32 R HN -0.435 7.650 8.270 0.009 0.190 0.474 33 c N -0.951 117.665 118.600 0.027 0.000 2.382 33 c HA 0.775 5.511 4.570 0.023 -0.152 0.363 33 c C -0.594 173.517 174.090 0.035 0.000 1.213 33 c CA -0.640 55.709 56.329 0.033 0.000 2.363 33 c CB 0.901 43.441 42.510 0.050 0.000 2.397 33 c HN 0.076 8.325 8.230 0.031 0.000 0.573 34 S N -0.470 115.246 115.700 0.028 0.000 2.656 34 S HA 0.095 4.596 4.470 0.052 0.000 0.265 34 S C -1.676 172.915 174.600 -0.016 0.000 1.110 34 S CA -0.514 57.700 58.200 0.023 0.000 0.821 34 S CB 0.933 64.138 63.200 0.009 0.000 1.099 34 S HN 0.121 8.442 8.310 0.019 0.000 0.471 35 L N 1.167 122.372 121.223 -0.029 0.000 2.739 35 L HA 0.155 4.374 4.340 -0.202 0.000 0.175 35 L C 0.983 177.800 176.870 -0.088 0.000 1.140 35 L CA -0.639 54.135 54.840 -0.111 0.000 1.033 35 L CB 0.802 42.808 42.059 -0.089 0.000 1.834 35 L HN 0.156 8.388 8.230 0.003 0.000 0.498 36 S N 2.478 118.120 115.700 -0.097 0.000 3.593 36 S HA -0.050 4.384 4.470 -0.059 0.000 0.224 36 S C -1.024 173.554 174.600 -0.037 0.000 1.333 36 S CA 0.863 59.025 58.200 -0.063 0.000 1.164 36 S CB -1.549 61.614 63.200 -0.061 0.000 1.281 36 S HN 0.204 8.437 8.310 -0.127 0.000 0.457 37 V N -3.433 116.463 119.914 -0.030 0.000 2.572 37 V HA 0.459 4.569 4.120 -0.017 0.000 0.274 37 V C -1.389 174.696 176.094 -0.015 0.000 1.075 37 V CA -2.273 60.016 62.300 -0.019 0.000 1.237 37 V CB 0.414 32.227 31.823 -0.015 0.000 1.517 37 V HN 0.019 8.083 8.190 -0.035 0.105 0.616 38 A N 2.850 125.661 122.820 -0.015 0.000 3.074 38 A HA 0.132 4.446 4.320 -0.010 0.000 0.251 38 A C -0.736 176.843 177.584 -0.008 0.000 1.695 38 A CA -0.141 51.889 52.037 -0.011 0.000 1.343 38 A CB -1.629 17.365 19.000 -0.011 0.000 1.078 38 A HN 0.144 8.284 8.150 -0.017 0.000 0.644 39 Q N 0.829 120.625 119.800 -0.008 0.000 2.295 39 Q HA 0.207 4.543 4.340 -0.006 0.000 0.259 39 Q C -2.101 173.896 176.000 -0.006 0.000 0.966 39 Q CA -0.090 55.709 55.803 -0.007 0.000 0.763 39 Q CB 1.547 30.281 28.738 -0.007 0.000 1.283 39 Q HN -0.364 7.824 8.270 -0.009 0.077 0.445 40 E N 0.000 120.197 120.200 -0.005 0.000 2.725 40 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 40 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 40 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 40 E HN 0.000 8.357 8.360 -0.004 0.000 0.440