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 1gjz_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLE 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 3.953 3.960 -0.012 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 0 S N 1.410 117.113 115.700 0.005 0.000 2.368 0 S HA -0.118 4.360 4.470 0.014 0.000 0.225 0 S C 0.790 175.404 174.600 0.023 0.000 1.030 0 S CA 2.324 60.532 58.200 0.013 0.000 0.999 0 S CB 0.521 63.727 63.200 0.010 0.000 0.844 0 S HN 0.138 8.448 8.310 0.000 0.000 0.459 1 M N -1.957 117.657 119.600 0.023 0.000 5.565 1 M HA 0.117 4.630 4.480 0.056 0.000 0.653 1 M C -2.004 174.319 176.300 0.038 0.000 2.419 1 M CA -0.059 55.265 55.300 0.040 0.000 0.290 1 M CB 0.542 33.165 32.600 0.039 0.000 1.486 1 M HN -0.595 7.703 8.290 0.013 0.000 0.699 2 Q N -0.459 119.351 119.800 0.016 0.000 2.244 2 Q HA -0.142 4.371 4.340 -0.026 -0.189 0.276 2 Q C -0.062 175.944 176.000 0.009 0.000 1.122 2 Q CA 0.219 56.005 55.803 -0.027 0.000 0.920 2 Q CB -1.118 27.561 28.738 -0.098 0.000 1.186 2 Q HN -0.068 8.209 8.270 0.012 0.000 0.393 3 I N -1.883 118.707 120.570 0.033 0.000 2.696 3 I HA 0.104 4.418 4.170 0.241 0.000 0.284 3 I C -1.158 175.022 176.117 0.104 0.000 1.129 3 I CA -0.350 61.024 61.300 0.123 0.000 1.410 3 I CB 1.014 39.047 38.000 0.055 0.000 1.399 3 I HN 0.438 8.558 8.210 0.008 0.095 0.579 4 F N 3.975 123.890 119.950 -0.059 0.000 2.410 4 F HA 0.211 4.715 4.527 -0.039 0.000 0.348 4 F C -0.265 175.501 175.800 -0.056 0.000 1.106 4 F CA 0.140 58.109 58.000 -0.052 0.000 1.163 4 F CB -0.157 38.811 39.000 -0.054 0.000 1.129 4 F HN 0.105 8.752 8.300 0.579 0.000 0.516 5 V N 2.701 122.660 119.914 0.074 0.000 3.049 5 V HA 0.345 4.490 4.120 0.041 0.000 0.309 5 V C -1.839 174.268 176.094 0.021 0.000 1.148 5 V CA -1.805 60.515 62.300 0.034 0.000 0.990 5 V CB 4.491 36.316 31.823 0.003 0.000 1.039 5 V HN 0.175 8.372 8.190 0.012 0.000 0.430 6 K N 3.712 124.122 120.400 0.016 0.000 2.450 6 K HA 0.284 4.609 4.320 0.009 0.000 0.257 6 K C -0.335 176.267 176.600 0.003 0.000 0.953 6 K CA -1.617 54.676 56.287 0.011 0.000 0.844 6 K CB 1.930 34.440 32.500 0.017 0.000 1.103 6 K HN 0.146 8.405 8.250 0.014 0.000 0.429 7 T N 3.068 117.621 114.554 -0.002 0.000 2.900 7 T HA -0.047 4.301 4.350 -0.004 0.000 0.307 7 T C 1.164 175.863 174.700 -0.001 0.000 1.065 7 T CA -0.242 61.856 62.100 -0.004 0.000 1.105 7 T CB 0.771 69.634 68.868 -0.007 0.000 0.979 7 T HN -0.066 8.172 8.240 -0.004 0.000 0.544 8 L N 0.309 121.531 121.223 -0.001 0.000 2.089 8 L HA -0.318 4.022 4.340 0.001 0.000 0.213 8 L C 1.182 178.052 176.870 -0.000 0.000 1.079 8 L CA 2.842 57.681 54.840 -0.000 0.000 0.758 8 L CB -0.535 41.524 42.059 -0.001 0.000 0.891 8 L HN 0.326 8.554 8.230 -0.002 0.000 0.433 9 T N -7.727 106.826 114.554 -0.002 0.000 2.737 9 T HA -0.203 4.146 4.350 -0.001 0.000 0.265 9 T C 0.766 175.465 174.700 -0.001 0.000 1.038 9 T CA 1.199 63.298 62.100 -0.002 0.000 1.144 9 T CB 0.327 69.193 68.868 -0.003 0.000 0.866 9 T HN -0.469 7.753 8.240 -0.003 0.017 0.434 10 G N 1.361 110.161 108.800 -0.001 0.000 3.514 10 G HA2 -0.205 3.755 3.960 0.001 0.000 0.197 10 G HA3 -0.205 3.756 3.960 0.002 0.000 0.197 10 G C -1.530 173.370 174.900 -0.000 0.000 1.098 10 G CA -0.329 44.772 45.100 0.001 0.000 0.884 10 G HN -0.511 7.698 8.290 -0.002 0.080 0.433 11 K N 2.477 122.875 120.400 -0.004 0.000 2.527 11 K HA -0.089 4.227 4.320 -0.006 0.000 0.278 11 K C -0.486 176.108 176.600 -0.011 0.000 0.981 11 K CA 0.140 56.422 56.287 -0.008 0.000 1.009 11 K CB -0.439 32.055 32.500 -0.011 0.000 0.895 11 K HN -0.457 7.790 8.250 -0.004 0.000 0.493 12 T N 3.377 117.923 114.554 -0.014 0.000 2.918 12 T HA 0.027 4.478 4.350 -0.010 -0.107 0.302 12 T C 0.126 174.800 174.700 -0.043 0.000 1.045 12 T CA 0.766 62.853 62.100 -0.022 0.000 1.114 12 T CB 0.595 69.448 68.868 -0.025 0.000 0.965 12 T HN 0.055 8.288 8.240 -0.013 0.000 0.540 13 I N 4.206 124.744 120.570 -0.053 0.000 2.647 13 I HA 0.448 4.578 4.170 -0.066 0.000 0.295 13 I C -2.506 173.546 176.117 -0.109 0.000 1.078 13 I CA -1.582 59.678 61.300 -0.066 0.000 1.048 13 I CB 3.065 41.040 38.000 -0.041 0.000 1.239 13 I HN 0.626 8.811 8.210 -0.042 0.000 0.421 14 T N 8.236 122.716 114.554 -0.123 0.000 2.856 14 T HA 0.724 5.110 4.350 -0.215 -0.165 0.283 14 T C -1.174 173.465 174.700 -0.103 0.000 1.008 14 T CA -1.729 60.271 62.100 -0.167 0.000 0.997 14 T CB 1.555 70.299 68.868 -0.206 0.000 0.992 14 T HN 0.077 8.258 8.240 -0.097 0.000 0.454 15 L N 3.772 124.941 121.223 -0.090 0.000 2.661 15 L HA 0.402 4.713 4.340 -0.048 0.000 0.263 15 L C -2.470 174.379 176.870 -0.034 0.000 0.956 15 L CA -0.343 54.467 54.840 -0.050 0.000 0.918 15 L CB 3.693 45.732 42.059 -0.033 0.000 1.280 15 L HN 0.049 8.212 8.230 -0.112 0.000 0.416 16 E N 6.272 126.455 120.200 -0.028 0.000 2.316 16 E HA 0.216 4.708 4.350 -0.007 -0.147 0.275 16 E C -0.948 175.651 176.600 -0.002 0.000 1.029 16 E CA -0.294 56.099 56.400 -0.013 0.000 0.871 16 E CB 0.138 29.830 29.700 -0.014 0.000 1.022 16 E HN 0.132 8.472 8.360 -0.033 0.000 0.418 17 V N -1.491 118.428 119.914 0.008 0.000 3.000 17 V HA 0.243 4.368 4.120 0.008 0.000 0.300 17 V C -1.197 174.908 176.094 0.019 0.000 1.251 17 V CA -2.354 59.953 62.300 0.012 0.000 0.972 17 V CB 3.131 34.961 31.823 0.012 0.000 1.065 17 V HN -0.438 7.654 8.190 0.013 0.106 0.431 18 E N 4.589 124.800 120.200 0.017 0.000 2.414 18 E HA 0.029 4.392 4.350 0.021 0.000 0.263 18 E C 0.064 176.680 176.600 0.027 0.000 1.000 18 E CA -1.280 55.133 56.400 0.020 0.000 0.914 18 E CB -0.478 29.232 29.700 0.017 0.000 0.948 18 E HN -0.114 8.365 8.360 0.014 -0.111 0.444 19 P HA -0.185 4.264 4.420 0.048 0.000 0.216 19 P C 0.124 177.447 177.300 0.038 0.000 1.150 19 P CA 1.881 65.005 63.100 0.041 0.000 0.837 19 P CB -0.014 31.710 31.700 0.041 0.000 0.786 20 S N -3.020 112.698 115.700 0.029 0.000 2.399 20 S HA -0.188 4.298 4.470 0.027 0.000 0.231 20 S C -0.090 174.525 174.600 0.025 0.000 1.022 20 S CA 0.561 58.776 58.200 0.025 0.000 0.983 20 S CB -0.036 63.176 63.200 0.019 0.000 0.803 20 S HN 0.086 8.399 8.310 0.026 0.013 0.480 21 D N 2.054 122.469 120.400 0.024 0.000 2.533 21 D HA -0.056 4.595 4.640 0.019 0.000 0.236 21 D C -0.367 175.950 176.300 0.027 0.000 1.137 21 D CA 0.915 54.929 54.000 0.022 0.000 0.867 21 D CB 0.401 41.213 40.800 0.020 0.000 1.170 21 D HN -0.688 7.558 8.370 0.024 0.139 0.474 22 T N -1.787 112.782 114.554 0.024 0.000 2.946 22 T HA -0.171 4.198 4.350 0.031 0.000 0.311 22 T C 1.727 176.447 174.700 0.032 0.000 1.063 22 T CA 0.686 62.802 62.100 0.027 0.000 1.139 22 T CB 1.184 70.065 68.868 0.022 0.000 0.994 22 T HN -0.020 8.232 8.240 0.020 0.000 0.547 23 I N 4.475 125.071 120.570 0.042 0.000 2.208 23 I HA -0.575 3.624 4.170 0.048 0.000 0.245 23 I C 1.803 177.940 176.117 0.034 0.000 1.097 23 I CA 4.301 65.629 61.300 0.048 0.000 1.363 23 I CB -0.054 37.988 38.000 0.069 0.000 1.051 23 I HN 0.521 8.757 8.210 0.045 0.000 0.413 24 E N -1.412 118.805 120.200 0.029 0.000 2.085 24 E HA -0.406 3.958 4.350 0.022 0.000 0.194 24 E C 2.108 178.719 176.600 0.017 0.000 0.994 24 E CA 3.046 59.459 56.400 0.022 0.000 0.801 24 E CB -1.065 28.647 29.700 0.019 0.000 0.743 24 E HN 0.376 8.755 8.360 0.031 0.000 0.453 25 N N -0.338 118.372 118.700 0.017 0.000 2.142 25 N HA -0.259 4.488 4.740 0.011 0.000 0.186 25 N C 2.009 177.526 175.510 0.012 0.000 1.023 25 N CA 2.858 55.916 53.050 0.013 0.000 0.852 25 N CB -0.076 38.419 38.487 0.013 0.000 0.998 25 N HN -0.829 7.474 8.380 0.019 0.089 0.424 26 V N 0.255 120.179 119.914 0.015 0.000 2.287 26 V HA -0.526 3.600 4.120 0.011 0.000 0.248 26 V C 1.961 178.060 176.094 0.008 0.000 1.053 26 V CA 3.832 66.140 62.300 0.013 0.000 1.027 26 V CB -0.683 31.150 31.823 0.017 0.000 0.646 26 V HN 0.012 8.137 8.190 0.020 0.077 0.447 27 K N -1.250 119.156 120.400 0.010 0.000 2.057 27 K HA -0.339 3.983 4.320 0.003 0.000 0.207 27 K C 2.339 178.942 176.600 0.005 0.000 1.049 27 K CA 3.197 59.488 56.287 0.007 0.000 0.931 27 K CB -0.299 32.207 32.500 0.010 0.000 0.714 27 K HN -0.011 8.247 8.250 0.015 0.000 0.440 28 A N -1.217 121.607 122.820 0.007 0.000 1.940 28 A HA -0.266 4.208 4.320 0.005 -0.151 0.219 28 A C 1.605 179.191 177.584 0.003 0.000 1.176 28 A CA 2.986 55.026 52.037 0.005 0.000 0.631 28 A CB -0.787 18.216 19.000 0.006 0.000 0.814 28 A HN -0.120 8.035 8.150 0.009 0.000 0.446 29 K N -2.142 118.260 120.400 0.002 0.000 2.097 29 K HA -0.257 4.062 4.320 -0.001 0.000 0.205 29 K C 2.070 178.669 176.600 -0.003 0.000 1.050 29 K CA 2.840 59.126 56.287 -0.001 0.000 0.938 29 K CB -0.101 32.398 32.500 -0.001 0.000 0.718 29 K HN -0.648 7.491 8.250 0.004 0.114 0.442 30 I N -1.881 118.687 120.570 -0.003 0.000 2.335 30 I HA -0.538 3.627 4.170 -0.008 0.000 0.251 30 I C 1.675 177.790 176.117 -0.004 0.000 1.129 30 I CA 3.021 64.318 61.300 -0.005 0.000 1.402 30 I CB -0.411 37.586 38.000 -0.004 0.000 1.069 30 I HN -0.364 7.723 8.210 -0.001 0.122 0.424 31 Q N -1.172 118.627 119.800 -0.002 0.000 2.020 31 Q HA -0.380 4.049 4.340 -0.002 -0.090 0.202 31 Q C 2.629 178.627 176.000 -0.003 0.000 0.982 31 Q CA 3.014 58.816 55.803 -0.002 0.000 0.838 31 Q CB -0.420 28.318 28.738 0.000 0.000 0.899 31 Q HN -0.521 7.602 8.270 -0.001 0.147 0.423 32 D N -0.707 119.691 120.400 -0.003 0.000 2.182 32 D HA -0.232 4.406 4.640 -0.003 0.000 0.201 32 D C 1.658 177.954 176.300 -0.006 0.000 0.986 32 D CA 2.594 56.591 54.000 -0.004 0.000 0.847 32 D CB -0.025 40.773 40.800 -0.004 0.000 0.942 32 D HN -0.614 7.684 8.370 -0.002 0.071 0.467 33 K N -2.502 117.894 120.400 -0.008 0.000 2.148 33 K HA -0.184 4.129 4.320 -0.012 0.000 0.204 33 K C 1.012 177.606 176.600 -0.010 0.000 1.050 33 K CA 1.958 58.238 56.287 -0.011 0.000 0.942 33 K CB 0.210 32.702 32.500 -0.013 0.000 0.724 33 K HN 0.028 8.156 8.250 -0.007 0.118 0.446 34 E N -5.420 114.776 120.200 -0.008 0.000 3.952 34 E HA 0.139 4.485 4.350 -0.007 0.000 0.223 34 E C -0.152 176.445 176.600 -0.005 0.000 1.295 34 E CA 0.383 56.779 56.400 -0.007 0.000 1.670 34 E CB 3.036 32.732 29.700 -0.007 0.000 1.588 34 E HN -0.208 8.010 8.360 -0.006 0.138 0.664 35 G N 0.263 109.061 108.800 -0.003 0.000 2.556 35 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.231 35 G HA3 -0.212 3.820 3.960 -0.002 -0.073 0.231 35 G C -1.685 173.215 174.900 -0.001 0.000 1.687 35 G CA 0.622 45.721 45.100 -0.002 0.000 0.917 35 G HN -0.340 7.948 8.290 -0.004 0.000 0.492 36 I N -3.636 116.934 120.570 -0.001 0.000 2.533 36 I HA 0.318 4.489 4.170 0.001 0.000 0.290 36 I C -2.421 173.697 176.117 0.002 0.000 1.056 36 I CA -4.634 56.666 61.300 0.001 0.000 1.057 36 I CB 2.112 40.112 38.000 0.000 0.000 1.240 36 I HN -0.581 7.628 8.210 -0.001 0.000 0.423 37 P HA 0.061 4.483 4.420 0.004 0.000 0.265 37 P C -1.081 176.222 177.300 0.005 0.000 1.187 37 P CA -0.808 62.294 63.100 0.004 0.000 0.766 37 P CB -0.237 31.465 31.700 0.005 0.000 0.820 38 P HA -0.224 4.200 4.420 0.007 0.000 0.216 38 P C -0.370 176.936 177.300 0.011 0.000 1.150 38 P CA 2.305 65.410 63.100 0.009 0.000 0.837 38 P CB 0.216 31.922 31.700 0.011 0.000 0.786 39 D N -6.059 114.347 120.400 0.011 0.000 2.144 39 D HA -0.263 4.387 4.640 0.016 0.000 0.199 39 D C 1.498 177.805 176.300 0.011 0.000 0.984 39 D CA 2.349 56.356 54.000 0.013 0.000 0.834 39 D CB -0.431 40.376 40.800 0.011 0.000 0.955 39 D HN 0.219 8.575 8.370 0.010 0.019 0.465 40 Q N -1.535 118.270 119.800 0.008 0.000 2.084 40 Q HA -0.236 4.109 4.340 0.008 0.000 0.202 40 Q C 1.029 177.033 176.000 0.007 0.000 0.978 40 Q CA 1.376 57.183 55.803 0.007 0.000 0.844 40 Q CB 0.332 29.073 28.738 0.005 0.000 0.898 40 Q HN -0.686 7.482 8.270 0.008 0.107 0.426 41 Q N -1.572 118.231 119.800 0.005 0.000 2.263 41 Q HA -0.170 4.170 4.340 0.001 0.000 0.289 41 Q C -0.797 175.205 176.000 0.003 0.000 1.061 41 Q CA 0.982 56.786 55.803 0.002 0.000 0.927 41 Q CB -0.164 28.573 28.738 -0.000 0.000 1.154 41 Q HN -0.785 7.488 8.270 0.006 0.000 0.378 42 R N 3.784 124.283 120.500 -0.001 0.000 2.234 42 R HA -0.095 4.252 4.340 0.012 0.000 0.324 42 R C -0.680 175.610 176.300 -0.017 0.000 1.054 42 R CA -0.294 55.806 56.100 0.001 0.000 0.912 42 R CB 0.352 30.653 30.300 0.002 0.000 1.030 42 R HN 0.246 8.514 8.270 -0.002 0.000 0.455 43 L N 5.307 126.530 121.223 -0.001 0.000 2.305 43 L HA 0.098 4.366 4.340 -0.120 0.000 0.281 43 L C -0.608 176.235 176.870 -0.045 0.000 1.085 43 L CA -0.280 54.536 54.840 -0.041 0.000 0.813 43 L CB 0.891 42.991 42.059 0.069 0.000 1.157 43 L HN 0.194 8.440 8.230 0.027 0.000 0.436 44 I N 2.737 123.153 120.570 -0.256 0.000 2.802 44 I HA 0.217 4.434 4.170 0.078 0.000 0.298 44 I C -1.048 174.799 176.117 -0.449 0.000 1.176 44 I CA -0.381 60.824 61.300 -0.157 0.000 1.025 44 I CB 2.629 40.575 38.000 -0.091 0.000 1.243 44 I HN -0.012 7.947 8.210 -0.418 0.000 0.424 45 F N 4.146 124.076 119.950 -0.034 0.000 2.556 45 F HA 0.296 4.788 4.527 -0.058 0.000 0.314 45 F C -0.600 175.169 175.800 -0.052 0.000 1.106 45 F CA -0.296 57.677 58.000 -0.045 0.000 0.911 45 F CB 2.231 41.212 39.000 -0.031 0.000 1.190 45 F HN 0.040 8.516 8.300 0.293 0.000 0.448 46 A N 3.191 126.062 122.820 0.084 0.000 2.466 46 A HA 0.185 4.534 4.320 0.048 0.000 0.284 46 A C -0.556 177.029 177.584 0.002 0.000 1.049 46 A CA 0.290 52.342 52.037 0.025 0.000 0.760 46 A CB 1.303 20.286 19.000 -0.027 0.000 1.274 46 A HN 0.120 8.301 8.150 0.052 0.000 0.412 47 G N -0.170 108.638 108.800 0.013 0.000 2.406 47 G HA2 -0.016 3.948 3.960 0.006 0.000 0.251 47 G HA3 -0.016 3.946 3.960 0.004 0.000 0.251 47 G C -0.474 174.419 174.900 -0.013 0.000 1.271 47 G CA 0.074 45.175 45.100 0.002 0.000 0.859 47 G HN 0.060 8.364 8.290 0.022 0.000 0.540 48 K N 1.612 122.002 120.400 -0.017 0.000 3.050 48 K HA 0.066 4.377 4.320 -0.015 0.000 0.185 48 K C -1.204 175.389 176.600 -0.012 0.000 1.147 48 K CA -0.434 55.842 56.287 -0.019 0.000 0.916 48 K CB 1.532 34.011 32.500 -0.034 0.000 1.119 48 K HN 0.056 8.297 8.250 -0.015 0.000 0.605 49 Q N 1.158 120.954 119.800 -0.006 0.000 2.262 49 Q HA -0.034 4.305 4.340 -0.001 0.000 0.272 49 Q C -0.122 175.877 176.000 -0.002 0.000 1.076 49 Q CA -0.223 55.579 55.803 -0.002 0.000 0.905 49 Q CB 0.261 28.998 28.738 -0.001 0.000 1.182 49 Q HN 0.068 8.334 8.270 -0.006 0.000 0.390 50 L N 5.400 126.624 121.223 0.001 0.000 2.985 50 L HA -0.191 4.150 4.340 0.001 0.000 0.292 50 L C 0.644 177.516 176.870 0.002 0.000 1.329 50 L CA 0.521 55.362 54.840 0.002 0.000 1.201 50 L CB -2.807 39.255 42.059 0.006 0.000 1.455 50 L HN 0.486 8.717 8.230 0.002 0.000 0.432 51 E N 0.000 120.201 120.200 0.001 0.000 0.000 51 E HA 0.000 4.351 4.350 0.001 0.000 0.000 51 E CA 0.000 56.401 56.400 0.001 0.000 0.000 51 E CB 0.000 29.700 29.700 0.000 0.000 0.000 51 E HN 0.000 8.341 8.360 -0.000 0.019 0.000