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 2ja5_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 0.000 177.581 177.584 -0.004 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 26 T N 0.137 114.689 114.554 -0.003 0.000 0.541 26 T HA 0.003 4.353 4.350 -0.000 0.000 0.774 26 T C 0.054 174.747 174.700 -0.011 0.000 0.992 26 T CA 1.436 63.532 62.100 -0.007 0.000 4.077 26 T CB -0.695 68.166 68.868 -0.012 0.000 2.303 26 T HN 2.191 nan 8.240 nan 0.000 0.398 27 L N -1.879 119.335 121.223 -0.015 0.000 2.852 27 L HA 0.835 5.175 4.340 -0.000 0.000 0.268 27 L C -0.148 176.695 176.870 -0.044 0.000 1.033 27 L CA -1.153 53.673 54.840 -0.023 0.000 1.029 27 L CB 1.205 43.265 42.059 0.001 0.000 1.598 27 L HN 0.552 nan 8.230 nan 0.000 0.358 28 K N -1.436 118.935 120.400 -0.048 0.000 2.941 28 K HA 0.367 4.687 4.320 -0.000 0.000 0.249 28 K C -0.352 176.354 176.600 0.176 0.000 2.165 28 K CA 0.163 56.392 56.287 -0.097 0.000 1.282 28 K CB 0.283 32.503 32.500 -0.467 0.000 2.449 28 K HN 0.616 nan 8.250 nan 0.000 0.426 29 Y N 0.616 120.921 120.300 0.009 0.000 2.679 29 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 29 Y C 0.561 176.467 175.900 0.011 0.000 1.183 29 Y CA -1.386 56.720 58.100 0.011 0.000 1.290 29 Y CB 1.532 39.999 38.460 0.012 0.000 1.489 29 Y HN -0.058 nan 8.280 nan 0.000 0.583 30 I N 0.054 120.744 120.570 0.200 0.000 3.004 30 I HA 0.162 4.332 4.170 -0.000 0.000 0.305 30 I C -1.356 174.809 176.117 0.081 0.000 1.312 30 I CA -0.784 60.581 61.300 0.108 0.000 0.992 30 I CB 2.265 40.308 38.000 0.071 0.000 1.282 30 I HN 0.544 nan 8.210 nan 0.000 0.449 31 C N 2.777 122.116 119.300 0.066 0.000 2.593 31 C HA 0.539 4.999 4.460 -0.000 0.000 0.409 31 C C 1.764 176.773 174.990 0.031 0.000 1.304 31 C CA 0.149 59.203 59.018 0.061 0.000 2.007 31 C CB 0.517 28.296 27.740 0.065 0.000 2.614 31 C HN 0.949 nan 8.230 nan 0.000 0.585 32 A N 3.521 126.349 122.820 0.014 0.000 2.067 32 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 32 A C 1.807 179.365 177.584 -0.044 0.000 1.158 32 A CA 1.874 53.898 52.037 -0.022 0.000 0.661 32 A CB -0.164 18.810 19.000 -0.044 0.000 0.801 32 A HN 0.976 nan 8.150 nan 0.000 0.452 33 E N -1.690 118.483 120.200 -0.045 0.000 2.520 33 E HA 0.039 4.389 4.350 -0.000 0.000 0.201 33 E C 1.041 177.639 176.600 -0.004 0.000 0.894 33 E CA 0.442 56.811 56.400 -0.051 0.000 1.161 33 E CB 0.151 29.777 29.700 -0.124 0.000 1.137 33 E HN 0.635 nan 8.360 nan 0.000 0.510 34 c N 2.730 121.348 118.600 0.029 0.000 2.554 34 c HA 0.308 4.878 4.570 -0.000 0.000 0.434 34 c C 1.026 175.137 174.090 0.035 0.000 1.316 34 c CA -1.224 55.130 56.329 0.040 0.000 1.671 34 c CB -2.349 40.200 42.510 0.065 0.000 2.172 34 c HN 0.201 nan 8.230 nan 0.000 0.601 35 S N 1.238 116.952 115.700 0.024 0.000 3.139 35 S HA 0.075 4.545 4.470 -0.000 0.000 0.357 35 S C 0.291 174.908 174.600 0.028 0.000 0.831 35 S CA 0.761 58.976 58.200 0.025 0.000 2.150 35 S CB -1.307 61.902 63.200 0.016 0.000 1.191 35 S HN 1.207 nan 8.310 nan 0.000 0.680 36 S N 1.618 117.339 115.700 0.035 0.000 2.707 36 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 36 S C -0.513 174.108 174.600 0.035 0.000 1.132 36 S CA -1.293 56.926 58.200 0.031 0.000 1.046 36 S CB 0.861 64.078 63.200 0.029 0.000 1.004 36 S HN 0.592 nan 8.310 nan 0.000 0.483 37 K N 2.085 122.502 120.400 0.029 0.000 2.476 37 K HA -0.068 4.252 4.320 -0.000 0.000 0.273 37 K C 0.171 176.784 176.600 0.021 0.000 1.056 37 K CA 0.003 56.306 56.287 0.027 0.000 1.150 37 K CB 0.120 32.628 32.500 0.013 0.000 0.838 37 K HN 0.562 nan 8.250 nan 0.000 0.486 38 L N 2.331 123.570 121.223 0.028 0.000 2.985 38 L HA 0.254 4.594 4.340 -0.000 0.000 0.177 38 L C -0.148 176.692 176.870 -0.050 0.000 1.387 38 L CA 1.133 55.981 54.840 0.012 0.000 0.982 38 L CB -0.003 42.092 42.059 0.059 0.000 1.376 38 L HN 0.871 nan 8.230 nan 0.000 0.603 39 S N -1.560 114.062 115.700 -0.130 0.000 3.037 39 S HA 0.032 4.502 4.470 -0.000 0.000 0.855 39 S C -0.803 173.667 174.600 -0.217 0.000 0.983 39 S CA 0.326 58.352 58.200 -0.289 0.000 1.331 39 S CB -1.091 61.998 63.200 -0.186 0.000 0.947 39 S HN 0.626 nan 8.310 nan 0.000 0.240 40 L N 1.793 122.846 121.223 -0.283 0.000 2.861 40 L HA 0.754 5.094 4.340 -0.000 0.000 0.288 40 L C 0.013 176.817 176.870 -0.110 0.000 0.892 40 L CA -0.222 54.540 54.840 -0.129 0.000 1.076 40 L CB 1.078 43.114 42.059 -0.038 0.000 1.642 40 L HN 1.266 nan 8.230 nan 0.000 0.344 41 S N -1.287 114.395 115.700 -0.030 0.000 3.211 41 S HA 0.539 5.009 4.470 -0.000 0.000 0.320 41 S C -1.141 173.475 174.600 0.027 0.000 1.225 41 S CA -1.031 57.167 58.200 -0.003 0.000 1.044 41 S CB 1.224 64.415 63.200 -0.015 0.000 1.410 41 S HN 0.492 nan 8.310 nan 0.000 0.640 42 R N 1.059 121.571 120.500 0.021 0.000 2.590 42 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 42 R C 0.376 176.688 176.300 0.020 0.000 1.061 42 R CA 0.842 56.957 56.100 0.024 0.000 1.081 42 R CB -0.292 30.018 30.300 0.018 0.000 0.984 42 R HN 0.818 nan 8.270 nan 0.000 0.448 43 T N -0.341 114.226 114.554 0.022 0.000 9.270 43 T HA -0.187 4.163 4.350 -0.000 0.000 0.360 43 T C 0.390 175.100 174.700 0.018 0.000 1.823 43 T CA 1.753 63.863 62.100 0.017 0.000 2.748 43 T CB -0.909 67.966 68.868 0.012 0.000 2.671 43 T HN 0.749 nan 8.240 nan 0.000 1.169 44 D N 1.982 122.395 120.400 0.021 0.000 2.396 44 D HA 0.420 5.060 4.640 -0.000 0.000 0.255 44 D C 1.358 177.674 176.300 0.028 0.000 1.224 44 D CA 1.014 55.026 54.000 0.020 0.000 0.894 44 D CB -0.621 40.189 40.800 0.017 0.000 0.939 44 D HN 0.959 nan 8.370 nan 0.000 0.506 45 A N -0.719 122.117 122.820 0.027 0.000 6.069 45 A HA -0.285 4.035 4.320 -0.000 0.000 0.278 45 A C 0.349 177.959 177.584 0.043 0.000 2.017 45 A CA 0.791 52.845 52.037 0.028 0.000 0.717 45 A CB -0.587 18.425 19.000 0.020 0.000 1.159 45 A HN 0.310 nan 8.150 nan 0.000 0.378 46 V N 0.510 120.448 119.914 0.040 0.000 2.786 46 V HA 0.402 4.522 4.120 -0.000 0.000 0.326 46 V C 0.336 176.458 176.094 0.047 0.000 1.185 46 V CA 0.281 62.613 62.300 0.055 0.000 1.355 46 V CB -0.021 31.827 31.823 0.042 0.000 1.275 46 V HN 0.817 nan 8.190 nan 0.000 0.611 47 R N -0.071 120.455 120.500 0.044 0.000 3.084 47 R HA 0.837 5.177 4.340 -0.000 0.000 0.234 47 R C -0.896 175.431 176.300 0.045 0.000 1.433 47 R CA -0.501 55.619 56.100 0.033 0.000 1.053 47 R CB 1.887 32.193 30.300 0.011 0.000 1.449 47 R HN 0.448 nan 8.270 nan 0.000 0.505 48 C N 0.141 119.461 119.300 0.034 0.000 3.044 48 C HA 0.434 4.894 4.460 -0.000 0.000 0.315 48 C C -1.066 173.937 174.990 0.022 0.000 1.320 48 C CA -0.887 58.155 59.018 0.040 0.000 1.582 48 C CB 1.684 29.459 27.740 0.059 0.000 2.039 48 C HN 0.560 nan 8.230 nan 0.000 0.466 49 K N 3.023 123.437 120.400 0.024 0.000 2.165 49 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 49 K C 0.278 176.886 176.600 0.013 0.000 1.091 49 K CA 1.182 57.478 56.287 0.015 0.000 1.019 49 K CB -0.170 32.339 32.500 0.014 0.000 1.101 49 K HN 0.901 nan 8.250 nan 0.000 0.397 50 D N -0.083 120.319 120.400 0.003 0.000 3.621 50 D HA -0.216 4.424 4.640 -0.000 0.000 0.218 50 D C -0.653 175.635 176.300 -0.019 0.000 0.921 50 D CA 1.581 55.579 54.000 -0.004 0.000 2.207 50 D CB -1.205 39.599 40.800 0.007 0.000 1.206 50 D HN 0.613 nan 8.370 nan 0.000 0.525 51 c N 2.506 121.108 118.600 0.003 0.000 2.662 51 c HA 0.689 5.259 4.570 -0.000 0.000 0.402 51 c C 2.239 176.273 174.090 -0.094 0.000 1.397 51 c CA -0.143 56.180 56.329 -0.009 0.000 1.575 51 c CB -0.478 42.115 42.510 0.139 0.000 2.406 51 c HN 0.524 nan 8.230 nan 0.000 0.609 52 G N 2.862 111.502 108.800 -0.267 0.000 2.701 52 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 52 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 52 G C 0.595 175.393 174.900 -0.169 0.000 1.297 52 G CA 0.549 45.506 45.100 -0.237 0.000 0.807 52 G HN 0.985 nan 8.290 nan 0.000 0.608 53 H N 0.786 119.860 119.070 0.008 0.000 1.615 53 H HA -0.121 4.435 4.556 0.000 0.000 0.306 53 H C 0.929 176.262 175.328 0.007 0.000 0.738 53 H CA 0.941 56.993 56.048 0.006 0.000 1.038 53 H CB -0.512 29.253 29.762 0.005 0.000 1.431 53 H HN 0.473 nan 8.280 nan 0.000 0.228 54 R N 3.126 123.675 120.500 0.083 0.000 2.526 54 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 54 R C 1.936 178.261 176.300 0.042 0.000 1.250 54 R CA 0.174 56.305 56.100 0.051 0.000 1.227 54 R CB -0.061 30.256 30.300 0.028 0.000 1.109 54 R HN 0.566 nan 8.270 nan 0.000 0.499 55 I N -1.008 119.597 120.570 0.058 0.000 2.138 55 I HA -0.076 4.094 4.170 -0.000 0.000 0.225 55 I C 0.695 176.805 176.117 -0.011 0.000 1.057 55 I CA 0.398 61.709 61.300 0.019 0.000 1.343 55 I CB -0.596 37.415 38.000 0.017 0.000 1.118 55 I HN 0.052 nan 8.210 nan 0.000 0.395 56 L N 1.346 122.567 121.223 -0.002 0.000 2.431 56 L HA -0.127 4.213 4.340 -0.000 0.000 0.621 56 L C 0.064 176.871 176.870 -0.105 0.000 1.001 56 L CA -0.284 54.539 54.840 -0.027 0.000 1.325 56 L CB -1.038 41.000 42.059 -0.035 0.000 1.972 56 L HN 0.412 nan 8.230 nan 0.000 0.953 57 L N 2.737 123.926 121.223 -0.056 0.000 2.767 57 L HA 0.278 4.618 4.340 -0.000 0.000 0.157 57 L C 1.375 178.179 176.870 -0.110 0.000 1.227 57 L CA 0.117 54.915 54.840 -0.070 0.000 1.557 57 L CB 0.084 42.133 42.059 -0.017 0.000 2.290 57 L HN 0.660 nan 8.230 nan 0.000 0.495 58 K N -0.732 119.653 120.400 -0.025 0.000 2.603 58 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 58 K C -0.544 176.126 176.600 0.116 0.000 1.213 58 K CA 0.324 56.642 56.287 0.053 0.000 1.084 58 K CB 0.926 33.412 32.500 -0.022 0.000 0.981 58 K HN 0.639 nan 8.250 nan 0.000 0.577 59 A N 1.980 124.848 122.820 0.080 0.000 2.382 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.556 59 A C 0.068 177.688 177.584 0.060 0.000 1.417 59 A CA 0.930 53.008 52.037 0.067 0.000 1.622 59 A CB -0.568 18.477 19.000 0.075 0.000 2.542 59 A HN 0.651 nan 8.150 nan 0.000 0.496 60 R N 0.589 121.117 120.500 0.047 0.000 2.840 60 R HA 0.123 4.463 4.340 -0.000 0.000 0.272 60 R C 0.360 176.687 176.300 0.045 0.000 0.975 60 R CA 1.441 57.568 56.100 0.045 0.000 1.132 60 R CB 0.032 30.357 30.300 0.041 0.000 1.024 60 R HN 0.865 nan 8.270 nan 0.000 0.455 61 T N 2.287 116.867 114.554 0.043 0.000 2.907 61 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 61 T C 0.807 175.528 174.700 0.034 0.000 1.004 61 T CA -0.782 61.341 62.100 0.038 0.000 1.063 61 T CB 1.621 70.509 68.868 0.034 0.000 0.992 61 T HN 0.440 nan 8.240 nan 0.000 0.483 62 K N 1.132 121.549 120.400 0.028 0.000 2.097 62 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 62 K C 0.874 177.489 176.600 0.024 0.000 1.050 62 K CA 0.761 57.062 56.287 0.024 0.000 0.938 62 K CB -0.011 32.500 32.500 0.018 0.000 0.718 62 K HN 0.548 nan 8.250 nan 0.000 0.442 63 R N 2.107 122.621 120.500 0.022 0.000 2.480 63 R HA 0.046 4.386 4.340 -0.000 0.000 0.303 63 R C -0.498 175.819 176.300 0.029 0.000 0.985 63 R CA -0.100 56.012 56.100 0.020 0.000 1.051 63 R CB -0.355 29.954 30.300 0.014 0.000 0.935 63 R HN -0.015 nan 8.270 nan 0.000 0.410 64 L N 3.352 124.593 121.223 0.031 0.000 2.490 64 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 64 L C 0.461 177.361 176.870 0.050 0.000 1.201 64 L CA -0.587 54.281 54.840 0.047 0.000 0.869 64 L CB 0.347 42.433 42.059 0.044 0.000 1.123 64 L HN 0.496 nan 8.230 nan 0.000 0.484 65 V N 0.913 120.882 119.914 0.090 0.000 2.427 65 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 65 V C -0.188 175.988 176.094 0.136 0.000 1.034 65 V CA -0.795 61.548 62.300 0.073 0.000 0.893 65 V CB 1.303 33.199 31.823 0.121 0.000 0.982 65 V HN 0.888 nan 8.190 nan 0.000 0.452 66 Q N 2.612 122.411 119.800 -0.001 0.000 2.245 66 Q HA 0.643 4.983 4.340 -0.000 0.000 0.256 66 Q C -1.875 174.081 176.000 -0.074 0.000 0.942 66 Q CA -0.557 55.283 55.803 0.061 0.000 0.896 66 Q CB 1.693 30.435 28.738 0.008 0.000 1.272 66 Q HN 0.751 nan 8.270 nan 0.000 0.442 67 F N 0.776 120.727 119.950 0.001 0.000 2.598 67 F HA 0.339 4.866 4.527 -0.000 0.000 0.327 67 F C -0.414 175.386 175.800 0.001 0.000 1.057 67 F CA -0.911 57.090 58.000 0.001 0.000 0.957 67 F CB 1.741 40.742 39.000 0.001 0.000 1.278 67 F HN 0.518 nan 8.300 nan 0.000 0.484 68 E N 0.136 120.450 120.200 0.190 0.000 2.313 68 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 68 E C -0.013 176.660 176.600 0.121 0.000 1.031 68 E CA -0.252 56.211 56.400 0.106 0.000 0.857 68 E CB 1.188 30.928 29.700 0.066 0.000 1.040 68 E HN 0.623 nan 8.360 nan 0.000 0.408 69 A N 3.244 126.110 122.820 0.076 0.000 2.218 69 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 69 A C 0.567 178.176 177.584 0.042 0.000 1.168 69 A CA 0.317 52.388 52.037 0.056 0.000 0.804 69 A CB 0.006 19.030 19.000 0.040 0.000 0.834 69 A HN 0.396 nan 8.150 nan 0.000 0.482 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 0.032 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