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 2r7z_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.580 177.584 -0.006 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 26 T N -0.489 114.061 114.554 -0.006 0.000 0.541 26 T HA 0.111 4.461 4.350 -0.000 0.000 0.774 26 T C -0.300 174.391 174.700 -0.016 0.000 0.992 26 T CA 0.555 62.648 62.100 -0.011 0.000 4.077 26 T CB -0.846 68.012 68.868 -0.017 0.000 2.303 26 T HN 2.140 nan 8.240 nan 0.000 0.398 27 L N -1.989 119.220 121.223 -0.023 0.000 2.925 27 L HA 0.830 5.170 4.340 -0.000 0.000 0.280 27 L C -0.221 176.610 176.870 -0.065 0.000 0.981 27 L CA -1.142 53.678 54.840 -0.033 0.000 1.040 27 L CB 1.042 43.097 42.059 -0.006 0.000 1.614 27 L HN 0.594 nan 8.230 nan 0.000 0.353 28 K N -1.552 118.800 120.400 -0.081 0.000 3.056 28 K HA 0.370 4.690 4.320 -0.000 0.000 0.231 28 K C -0.547 176.081 176.600 0.047 0.000 2.020 28 K CA 0.327 56.503 56.287 -0.185 0.000 1.343 28 K CB 0.603 32.783 32.500 -0.533 0.000 2.325 28 K HN 0.631 nan 8.250 nan 0.000 0.513 29 Y N 0.219 120.525 120.300 0.009 0.000 2.753 29 Y HA 0.641 5.191 4.550 -0.000 0.000 0.324 29 Y C 0.132 176.039 175.900 0.011 0.000 1.147 29 Y CA -1.460 56.646 58.100 0.010 0.000 1.173 29 Y CB 2.077 40.543 38.460 0.011 0.000 1.361 29 Y HN -0.159 nan 8.280 nan 0.000 0.545 30 I N 0.590 121.279 120.570 0.199 0.000 2.841 30 I HA 0.172 4.341 4.170 -0.000 0.000 0.298 30 I C -1.255 174.910 176.117 0.080 0.000 1.304 30 I CA -0.744 60.621 61.300 0.108 0.000 1.019 30 I CB 2.286 40.329 38.000 0.073 0.000 1.282 30 I HN 0.597 nan 8.210 nan 0.000 0.432 31 C N 3.550 122.891 119.300 0.068 0.000 2.593 31 C HA 0.526 4.986 4.460 -0.000 0.000 0.409 31 C C 1.818 176.834 174.990 0.042 0.000 1.304 31 C CA 0.148 59.203 59.018 0.062 0.000 2.007 31 C CB 0.629 28.410 27.740 0.070 0.000 2.614 31 C HN 0.967 nan 8.230 nan 0.000 0.585 32 A N 3.379 126.218 122.820 0.031 0.000 2.125 32 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 32 A C 1.738 179.320 177.584 -0.002 0.000 1.156 32 A CA 1.952 53.994 52.037 0.007 0.000 0.671 32 A CB -0.210 18.785 19.000 -0.008 0.000 0.794 32 A HN 0.986 nan 8.150 nan 0.000 0.459 33 E N -1.525 118.680 120.200 0.010 0.000 2.870 33 E HA 0.056 4.406 4.350 -0.000 0.000 0.185 33 E C 0.994 177.609 176.600 0.025 0.000 1.084 33 E CA 0.360 56.760 56.400 -0.000 0.000 1.246 33 E CB -0.050 29.631 29.700 -0.032 0.000 1.382 33 E HN 0.588 nan 8.360 nan 0.000 0.492 34 C N 3.141 122.472 119.300 0.052 0.000 3.247 34 C HA 0.325 4.785 4.460 -0.000 0.000 0.573 34 C C 0.872 175.887 174.990 0.041 0.000 1.106 34 C CA -1.357 57.690 59.018 0.048 0.000 1.209 34 C CB -2.393 25.385 27.740 0.063 0.000 1.460 34 C HN 0.229 nan 8.230 nan 0.000 0.634 35 S N 1.571 117.290 115.700 0.032 0.000 3.068 35 S HA 0.163 4.633 4.470 -0.000 0.000 0.358 35 S C 0.332 174.951 174.600 0.031 0.000 1.007 35 S CA 0.607 58.825 58.200 0.031 0.000 1.853 35 S CB -1.131 62.082 63.200 0.023 0.000 1.250 35 S HN 1.259 nan 8.310 nan 0.000 0.639 36 S N 1.832 117.554 115.700 0.037 0.000 2.756 36 S HA 0.415 4.885 4.470 -0.000 0.000 0.303 36 S C -0.525 174.097 174.600 0.037 0.000 1.135 36 S CA -1.267 56.952 58.200 0.032 0.000 1.066 36 S CB 0.731 63.948 63.200 0.028 0.000 1.008 36 S HN 0.595 nan 8.310 nan 0.000 0.482 37 K N 2.049 122.467 120.400 0.031 0.000 2.476 37 K HA -0.063 4.257 4.320 -0.000 0.000 0.273 37 K C 0.264 176.878 176.600 0.022 0.000 1.056 37 K CA -0.010 56.294 56.287 0.029 0.000 1.150 37 K CB 0.168 32.676 32.500 0.014 0.000 0.838 37 K HN 0.582 nan 8.250 nan 0.000 0.486 38 L N 2.209 123.450 121.223 0.030 0.000 2.783 38 L HA 0.208 4.548 4.340 -0.000 0.000 0.174 38 L C -0.029 176.819 176.870 -0.038 0.000 1.235 38 L CA 1.125 55.974 54.840 0.016 0.000 0.862 38 L CB 0.004 42.098 42.059 0.058 0.000 1.249 38 L HN 0.848 nan 8.230 nan 0.000 0.518 39 S N -1.535 114.104 115.700 -0.101 0.000 3.273 39 S HA -0.009 4.461 4.470 -0.000 0.000 0.842 39 S C -0.640 173.844 174.600 -0.194 0.000 1.077 39 S CA 0.461 58.503 58.200 -0.264 0.000 1.159 39 S CB -0.983 62.108 63.200 -0.182 0.000 0.798 39 S HN 0.612 nan 8.310 nan 0.000 0.271 40 L N 1.315 122.379 121.223 -0.265 0.000 2.626 40 L HA 0.732 5.072 4.340 -0.000 0.000 0.280 40 L C -0.316 176.496 176.870 -0.097 0.000 0.798 40 L CA -0.210 54.562 54.840 -0.114 0.000 1.129 40 L CB 0.944 42.996 42.059 -0.012 0.000 1.650 40 L HN 1.411 nan 8.230 nan 0.000 0.341 41 S N -1.366 114.324 115.700 -0.016 0.000 2.655 41 S HA 0.437 4.907 4.470 -0.000 0.000 0.273 41 S C -1.358 173.261 174.600 0.033 0.000 1.177 41 S CA -1.142 57.062 58.200 0.006 0.000 0.918 41 S CB 1.261 64.453 63.200 -0.013 0.000 1.217 41 S HN 0.500 nan 8.310 nan 0.000 0.492 42 R N 0.939 121.456 120.500 0.028 0.000 2.678 42 R HA 0.345 4.685 4.340 -0.000 0.000 0.264 42 R C 0.701 177.015 176.300 0.023 0.000 0.995 42 R CA 1.182 57.299 56.100 0.028 0.000 1.098 42 R CB -0.590 29.722 30.300 0.020 0.000 0.949 42 R HN 0.843 nan 8.270 nan 0.000 0.422 43 T N -0.331 114.237 114.554 0.023 0.000 9.351 43 T HA -0.208 4.142 4.350 -0.000 0.000 0.379 43 T C 0.442 175.154 174.700 0.019 0.000 1.718 43 T CA 1.851 63.962 62.100 0.019 0.000 2.622 43 T CB -0.880 67.996 68.868 0.013 0.000 2.809 43 T HN 0.736 nan 8.240 nan 0.000 1.195 44 D N 1.970 122.384 120.400 0.023 0.000 2.370 44 D HA 0.393 5.033 4.640 -0.000 0.000 0.256 44 D C 1.317 177.634 176.300 0.029 0.000 1.197 44 D CA 1.086 55.100 54.000 0.023 0.000 0.922 44 D CB -0.687 40.126 40.800 0.022 0.000 0.911 44 D HN 1.009 nan 8.370 nan 0.000 0.517 45 A N -0.895 121.943 122.820 0.029 0.000 6.226 45 A HA -0.265 4.055 4.320 -0.000 0.000 0.254 45 A C 0.298 177.907 177.584 0.042 0.000 2.160 45 A CA 0.564 52.617 52.037 0.028 0.000 0.705 45 A CB -0.611 18.401 19.000 0.020 0.000 1.036 45 A HN 0.283 nan 8.150 nan 0.000 0.366 46 V N 0.515 120.450 119.914 0.036 0.000 2.719 46 V HA 0.368 4.488 4.120 -0.000 0.000 0.330 46 V C 0.504 176.621 176.094 0.038 0.000 1.224 46 V CA 0.387 62.714 62.300 0.045 0.000 1.314 46 V CB -0.008 31.832 31.823 0.029 0.000 1.416 46 V HN 0.802 nan 8.190 nan 0.000 0.651 47 R N -0.340 120.181 120.500 0.036 0.000 3.024 47 R HA 0.803 5.143 4.340 -0.000 0.000 0.224 47 R C -0.872 175.449 176.300 0.035 0.000 1.490 47 R CA -0.385 55.729 56.100 0.024 0.000 1.057 47 R CB 1.841 32.144 30.300 0.005 0.000 1.723 47 R HN 0.442 nan 8.270 nan 0.000 0.520 48 C N 0.235 119.548 119.300 0.020 0.000 2.971 48 C HA 0.428 4.888 4.460 -0.000 0.000 0.310 48 C C -1.041 173.956 174.990 0.011 0.000 1.285 48 C CA -0.896 58.138 59.018 0.028 0.000 1.593 48 C CB 1.630 29.393 27.740 0.040 0.000 2.076 48 C HN 0.540 nan 8.230 nan 0.000 0.472 49 K N 3.216 123.625 120.400 0.016 0.000 2.079 49 K HA 0.223 4.543 4.320 -0.000 0.000 0.255 49 K C 0.265 176.867 176.600 0.003 0.000 1.114 49 K CA 1.150 57.442 56.287 0.008 0.000 1.056 49 K CB -0.146 32.360 32.500 0.010 0.000 1.176 49 K HN 0.908 nan 8.250 nan 0.000 0.353 50 D N 0.085 120.480 120.400 -0.008 0.000 3.684 50 D HA -0.209 4.431 4.640 -0.000 0.000 0.215 50 D C -0.781 175.493 176.300 -0.044 0.000 0.789 50 D CA 0.965 54.954 54.000 -0.018 0.000 2.099 50 D CB -1.060 39.738 40.800 -0.004 0.000 1.202 50 D HN 0.515 nan 8.370 nan 0.000 0.550 51 C N 2.327 121.608 119.300 -0.031 0.000 2.616 51 C HA 0.553 5.013 4.460 -0.000 0.000 0.402 51 C C 2.191 177.093 174.990 -0.147 0.000 1.436 51 C CA 0.463 59.430 59.018 -0.086 0.000 1.521 51 C CB -0.478 27.308 27.740 0.076 0.000 2.413 51 C HN 0.516 nan 8.230 nan 0.000 0.617 52 G N 2.752 111.377 108.800 -0.291 0.000 2.433 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 52 G C 0.712 175.532 174.900 -0.133 0.000 1.186 52 G CA 0.140 45.121 45.100 -0.199 0.000 0.779 52 G HN 0.924 nan 8.290 nan 0.000 0.543 53 H N 1.341 120.414 119.070 0.006 0.000 2.384 53 H HA -0.108 4.448 4.556 0.000 0.000 0.305 53 H C 0.677 176.007 175.328 0.003 0.000 0.672 53 H CA 0.702 56.752 56.048 0.003 0.000 1.187 53 H CB -0.689 29.075 29.762 0.003 0.000 1.393 53 H HN 0.428 nan 8.280 nan 0.000 0.576 54 R N 2.737 123.285 120.500 0.080 0.000 4.219 54 R HA 0.013 4.353 4.340 -0.000 0.000 0.203 54 R C 1.739 178.061 176.300 0.036 0.000 2.173 54 R CA 0.075 56.202 56.100 0.046 0.000 1.776 54 R CB -0.467 29.848 30.300 0.025 0.000 1.150 54 R HN 0.573 nan 8.270 nan 0.000 0.637 55 I N -1.612 118.987 120.570 0.047 0.000 3.158 55 I HA 0.080 4.250 4.170 -0.000 0.000 0.224 55 I C 0.541 176.648 176.117 -0.016 0.000 1.041 55 I CA -0.128 61.180 61.300 0.014 0.000 1.433 55 I CB -0.431 37.580 38.000 0.017 0.000 1.288 55 I HN 0.105 nan 8.210 nan 0.000 0.424 56 L N 1.185 122.402 121.223 -0.010 0.000 2.178 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.544 56 L C -0.469 176.339 176.870 -0.104 0.000 1.001 56 L CA -0.207 54.609 54.840 -0.040 0.000 1.227 56 L CB -0.966 41.050 42.059 -0.072 0.000 1.826 56 L HN 0.414 nan 8.230 nan 0.000 0.953 57 L N 2.580 123.767 121.223 -0.060 0.000 2.874 57 L HA 0.461 4.801 4.340 -0.000 0.000 0.229 57 L C 1.194 178.014 176.870 -0.082 0.000 1.200 57 L CA -0.448 54.352 54.840 -0.065 0.000 0.976 57 L CB 0.727 42.781 42.059 -0.009 0.000 1.887 57 L HN 0.687 nan 8.230 nan 0.000 0.543 58 K N -0.477 119.919 120.400 -0.006 0.000 2.440 58 K HA 0.333 4.653 4.320 -0.000 0.000 0.207 58 K C -0.291 176.398 176.600 0.148 0.000 1.112 58 K CA 0.491 56.838 56.287 0.100 0.000 1.036 58 K CB 0.990 33.519 32.500 0.049 0.000 0.935 58 K HN 0.668 nan 8.250 nan 0.000 0.564 59 A N 1.790 124.664 122.820 0.089 0.000 2.435 59 A HA -0.208 4.112 4.320 -0.000 0.000 0.686 59 A C -0.146 177.476 177.584 0.063 0.000 0.139 59 A CA 0.519 52.600 52.037 0.074 0.000 0.030 59 A CB -0.803 18.247 19.000 0.083 0.000 3.973 59 A HN 0.586 nan 8.150 nan 0.000 0.548 60 R N 0.618 121.148 120.500 0.049 0.000 2.840 60 R HA 0.186 4.526 4.340 -0.000 0.000 0.272 60 R C 0.555 176.883 176.300 0.045 0.000 0.975 60 R CA 1.411 57.538 56.100 0.046 0.000 1.132 60 R CB 0.063 30.388 30.300 0.041 0.000 1.024 60 R HN 0.901 nan 8.270 nan 0.000 0.455 61 T N 1.753 116.333 114.554 0.043 0.000 2.934 61 T HA 0.174 4.524 4.350 -0.000 0.000 0.283 61 T C 0.805 175.525 174.700 0.033 0.000 1.005 61 T CA -0.830 61.292 62.100 0.037 0.000 1.041 61 T CB 1.571 70.460 68.868 0.034 0.000 1.042 61 T HN 0.438 nan 8.240 nan 0.000 0.505 62 K N 0.784 121.200 120.400 0.026 0.000 2.031 62 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 62 K C 0.840 177.454 176.600 0.024 0.000 1.049 62 K CA 0.744 57.044 56.287 0.022 0.000 0.939 62 K CB -0.022 32.488 32.500 0.016 0.000 0.717 62 K HN 0.515 nan 8.250 nan 0.000 0.438 63 R N 2.513 123.026 120.500 0.022 0.000 2.457 63 R HA 0.071 4.411 4.340 -0.000 0.000 0.335 63 R C -0.455 175.863 176.300 0.029 0.000 1.003 63 R CA -0.125 55.987 56.100 0.020 0.000 1.003 63 R CB -0.641 29.668 30.300 0.014 0.000 0.950 63 R HN -0.020 nan 8.270 nan 0.000 0.428 64 L N 2.505 123.748 121.223 0.033 0.000 2.535 64 L HA -0.082 4.258 4.340 -0.000 0.000 0.301 64 L C 0.518 177.421 176.870 0.054 0.000 1.275 64 L CA 0.113 54.983 54.840 0.050 0.000 0.843 64 L CB -0.070 42.017 42.059 0.048 0.000 1.094 64 L HN 0.550 nan 8.230 nan 0.000 0.532 65 V N 0.093 120.066 119.914 0.098 0.000 2.407 65 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 65 V C -0.331 175.856 176.094 0.155 0.000 1.018 65 V CA -0.845 61.504 62.300 0.082 0.000 0.842 65 V CB 1.278 33.179 31.823 0.130 0.000 0.996 65 V HN 0.831 nan 8.190 nan 0.000 0.426 66 Q N 3.130 122.946 119.800 0.027 0.000 2.259 66 Q HA 0.625 4.965 4.340 -0.000 0.000 0.249 66 Q C -1.769 174.215 176.000 -0.026 0.000 0.914 66 Q CA -0.434 55.420 55.803 0.086 0.000 0.904 66 Q CB 1.382 30.134 28.738 0.024 0.000 1.213 66 Q HN 0.753 nan 8.270 nan 0.000 0.428 67 F N 1.012 120.963 119.950 0.002 0.000 2.598 67 F HA 0.331 4.858 4.527 -0.000 0.000 0.327 67 F C -0.350 175.451 175.800 0.001 0.000 1.057 67 F CA -0.955 57.045 58.000 0.002 0.000 0.957 67 F CB 1.667 40.668 39.000 0.002 0.000 1.278 67 F HN 0.524 nan 8.300 nan 0.000 0.484 68 E N 0.099 120.407 120.200 0.180 0.000 2.331 68 E HA 0.498 4.848 4.350 -0.000 0.000 0.272 68 E C -0.049 176.624 176.600 0.122 0.000 1.036 68 E CA -0.218 56.243 56.400 0.103 0.000 0.864 68 E CB 1.092 30.829 29.700 0.062 0.000 1.035 68 E HN 0.615 nan 8.360 nan 0.000 0.408 69 A N 3.038 125.904 122.820 0.077 0.000 2.275 69 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 69 A C 0.506 178.116 177.584 0.042 0.000 1.201 69 A CA 0.156 52.228 52.037 0.058 0.000 0.843 69 A CB 0.032 19.057 19.000 0.041 0.000 0.873 69 A HN 0.380 nan 8.150 nan 0.000 0.492 70 R N 0.000 120.526 120.500 0.043 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.119 56.100 0.031 0.000 0.921 70 R CB 0.000 30.315 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535