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 2nvx_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 0.000 177.577 177.584 -0.012 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 26 T N 0.431 114.975 114.554 -0.017 0.000 2.923 26 T HA -0.085 4.263 4.350 -0.005 0.000 0.463 26 T C -0.366 174.322 174.700 -0.020 0.000 0.780 26 T CA 1.383 63.472 62.100 -0.018 0.000 2.436 26 T CB -2.350 66.511 68.868 -0.010 0.000 1.675 26 T HN 1.885 nan 8.240 nan 0.000 0.598 27 L N -1.620 119.581 121.223 -0.036 0.000 2.376 27 L HA 0.867 5.205 4.340 -0.005 0.000 0.258 27 L C 0.385 177.197 176.870 -0.097 0.000 1.013 27 L CA -1.107 53.706 54.840 -0.044 0.000 0.822 27 L CB 2.034 44.072 42.059 -0.033 0.000 1.388 27 L HN 0.100 nan 8.230 nan 0.000 0.413 28 K N 0.128 120.453 120.400 -0.125 0.000 2.625 28 K HA 0.348 4.665 4.320 -0.005 0.000 0.202 28 K C -0.623 175.662 176.600 -0.524 0.000 1.412 28 K CA -0.073 56.004 56.287 -0.350 0.000 0.989 28 K CB 0.583 32.887 32.500 -0.328 0.000 1.682 28 K HN 0.512 nan 8.250 nan 0.000 0.496 29 Y N 0.190 120.494 120.300 0.006 0.000 2.659 29 Y HA 0.571 5.119 4.550 -0.004 0.000 0.333 29 Y C -0.332 175.573 175.900 0.008 0.000 1.064 29 Y CA -1.124 56.980 58.100 0.008 0.000 1.141 29 Y CB 1.701 40.166 38.460 0.009 0.000 1.316 29 Y HN -0.140 nan 8.280 nan 0.000 0.509 30 I N 1.033 121.722 120.570 0.197 0.000 2.607 30 I HA 0.205 4.372 4.170 -0.005 0.000 0.290 30 I C -1.144 175.026 176.117 0.090 0.000 1.129 30 I CA -0.776 60.587 61.300 0.106 0.000 1.042 30 I CB 1.882 39.921 38.000 0.066 0.000 1.242 30 I HN 0.614 nan 8.210 nan 0.000 0.421 31 c N 5.527 124.166 118.600 0.064 0.000 2.657 31 c HA 0.392 4.959 4.570 -0.005 0.000 0.404 31 c C 1.812 175.921 174.090 0.032 0.000 1.369 31 c CA 0.107 56.465 56.329 0.049 0.000 1.665 31 c CB -0.231 42.305 42.510 0.043 0.000 2.453 31 c HN 0.974 nan 8.230 nan 0.000 0.599 32 A N 4.166 127.004 122.820 0.029 0.000 2.019 32 A HA -0.082 4.235 4.320 -0.005 0.000 0.219 32 A C 2.096 179.671 177.584 -0.015 0.000 1.164 32 A CA 1.648 53.694 52.037 0.014 0.000 0.644 32 A CB -0.300 18.712 19.000 0.019 0.000 0.805 32 A HN 0.967 nan 8.150 nan 0.000 0.449 33 E N -0.732 119.442 120.200 -0.043 0.000 2.011 33 E HA -0.120 4.228 4.350 -0.005 0.000 0.191 33 E C 2.056 178.626 176.600 -0.051 0.000 0.980 33 E CA 1.432 57.782 56.400 -0.083 0.000 0.814 33 E CB -0.248 29.338 29.700 -0.189 0.000 0.775 33 E HN 0.811 nan 8.360 nan 0.000 0.454 34 C N -0.045 119.232 119.300 -0.038 0.000 2.697 34 C HA 0.309 4.766 4.460 -0.005 0.000 0.267 34 C C 0.551 175.539 174.990 -0.004 0.000 1.278 34 C CA -0.632 58.374 59.018 -0.020 0.000 1.708 34 C CB -0.681 27.051 27.740 -0.014 0.000 1.860 34 C HN 0.186 nan 8.230 nan 0.000 0.589 35 S N 0.949 116.650 115.700 0.002 0.000 3.727 35 S HA -0.139 4.328 4.470 -0.005 0.000 0.444 35 S C -0.107 174.502 174.600 0.015 0.000 0.867 35 S CA 0.845 59.051 58.200 0.010 0.000 1.324 35 S CB -1.954 61.250 63.200 0.006 0.000 0.890 35 S HN 1.014 nan 8.310 nan 0.000 0.599 36 S N 0.720 116.434 115.700 0.023 0.000 2.509 36 S HA 0.511 4.979 4.470 -0.005 0.000 0.297 36 S C -0.124 174.497 174.600 0.035 0.000 1.118 36 S CA -0.914 57.302 58.200 0.026 0.000 1.074 36 S CB 0.723 63.939 63.200 0.027 0.000 1.038 36 S HN 0.414 nan 8.310 nan 0.000 0.498 37 K N 3.352 123.770 120.400 0.031 0.000 2.284 37 K HA 0.420 4.737 4.320 -0.005 0.000 0.287 37 K C -1.125 175.502 176.600 0.045 0.000 1.081 37 K CA -0.296 56.012 56.287 0.035 0.000 0.910 37 K CB 0.590 33.103 32.500 0.021 0.000 1.088 37 K HN 0.347 nan 8.250 nan 0.000 0.478 38 L N 0.858 122.123 121.223 0.071 0.000 2.283 38 L HA 0.485 4.822 4.340 -0.005 0.000 0.259 38 L C -0.540 176.406 176.870 0.127 0.000 1.027 38 L CA -0.466 54.426 54.840 0.086 0.000 0.828 38 L CB 2.290 44.401 42.059 0.085 0.000 1.380 38 L HN 0.490 nan 8.230 nan 0.000 0.425 39 S N 1.060 116.836 115.700 0.127 0.000 2.599 39 S HA 0.716 5.183 4.470 -0.005 0.000 0.269 39 S C -1.615 173.066 174.600 0.135 0.000 1.135 39 S CA -0.415 57.889 58.200 0.173 0.000 1.027 39 S CB 0.255 63.512 63.200 0.094 0.000 1.129 39 S HN 0.480 nan 8.310 nan 0.000 0.458 40 L N 3.273 124.593 121.223 0.161 0.000 2.350 40 L HA 0.721 5.058 4.340 -0.005 0.000 0.260 40 L C 0.310 177.229 176.870 0.081 0.000 1.015 40 L CA -0.727 54.158 54.840 0.074 0.000 0.821 40 L CB 2.567 44.632 42.059 0.011 0.000 1.370 40 L HN 0.733 nan 8.230 nan 0.000 0.416 41 S N 0.124 115.852 115.700 0.047 0.000 2.745 41 S HA 0.699 5.166 4.470 -0.005 0.000 0.292 41 S C -0.335 174.273 174.600 0.013 0.000 1.133 41 S CA -0.993 57.234 58.200 0.045 0.000 0.998 41 S CB 1.492 64.715 63.200 0.038 0.000 1.087 41 S HN 0.607 nan 8.310 nan 0.000 0.551 42 R N -0.456 120.053 120.500 0.015 0.000 2.822 42 R HA 0.499 4.837 4.340 -0.005 0.000 0.277 42 R C 0.259 176.558 176.300 -0.002 0.000 1.102 42 R CA 0.358 56.458 56.100 0.000 0.000 1.207 42 R CB -1.561 28.744 30.300 0.007 0.000 1.139 42 R HN 0.791 nan 8.270 nan 0.000 0.557 43 T N -1.990 112.560 114.554 -0.007 0.000 5.221 43 T HA -0.158 4.189 4.350 -0.005 0.000 0.299 43 T C -0.126 174.568 174.700 -0.010 0.000 1.489 43 T CA 1.611 63.707 62.100 -0.007 0.000 2.593 43 T CB -1.345 67.522 68.868 -0.002 0.000 1.859 43 T HN 0.837 nan 8.240 nan 0.000 0.982 44 D N -0.439 119.951 120.400 -0.016 0.000 2.785 44 D HA 0.543 5.181 4.640 -0.005 0.000 0.324 44 D C 0.979 177.258 176.300 -0.034 0.000 1.523 44 D CA 0.779 54.767 54.000 -0.020 0.000 0.789 44 D CB 0.183 40.974 40.800 -0.015 0.000 1.171 44 D HN 0.726 nan 8.370 nan 0.000 0.447 45 A N -0.749 122.050 122.820 -0.036 0.000 5.920 45 A HA -0.274 4.044 4.320 -0.005 0.000 0.295 45 A C -0.204 177.337 177.584 -0.072 0.000 1.933 45 A CA 0.979 52.988 52.037 -0.046 0.000 0.728 45 A CB -0.833 18.144 19.000 -0.038 0.000 1.235 45 A HN 0.481 nan 8.150 nan 0.000 0.386 46 V N 0.320 120.191 119.914 -0.073 0.000 2.462 46 V HA 0.772 4.889 4.120 -0.005 0.000 0.288 46 V C 0.138 176.188 176.094 -0.073 0.000 1.020 46 V CA 0.403 62.643 62.300 -0.099 0.000 0.857 46 V CB 1.078 32.843 31.823 -0.097 0.000 1.013 46 V HN 1.089 nan 8.190 nan 0.000 0.431 47 R N 1.818 122.275 120.500 -0.071 0.000 2.826 47 R HA 0.730 5.067 4.340 -0.005 0.000 0.269 47 R C -1.012 175.271 176.300 -0.028 0.000 1.031 47 R CA -0.196 55.879 56.100 -0.042 0.000 0.900 47 R CB 1.663 31.943 30.300 -0.034 0.000 1.318 47 R HN 0.684 nan 8.270 nan 0.000 0.447 48 C N -0.505 118.792 119.300 -0.004 0.000 3.925 48 C HA 0.622 5.079 4.460 -0.005 0.000 0.259 48 C C -0.742 174.257 174.990 0.014 0.000 3.437 48 C CA -0.401 58.625 59.018 0.013 0.000 1.834 48 C CB 1.150 28.910 27.740 0.035 0.000 3.946 48 C HN 0.677 nan 8.230 nan 0.000 0.494 49 K N 1.325 121.739 120.400 0.023 0.000 3.012 49 K HA 0.245 4.563 4.320 -0.005 0.000 0.207 49 K C -1.056 175.559 176.600 0.025 0.000 1.130 49 K CA 0.102 56.401 56.287 0.020 0.000 1.021 49 K CB 0.108 32.620 32.500 0.019 0.000 0.736 49 K HN 0.739 nan 8.250 nan 0.000 0.448 50 D N 0.776 121.196 120.400 0.033 0.000 4.621 50 D HA -0.213 4.424 4.640 -0.005 0.000 0.241 50 D C 0.627 176.952 176.300 0.041 0.000 1.065 50 D CA 0.920 54.945 54.000 0.041 0.000 1.247 50 D CB -0.946 39.870 40.800 0.028 0.000 0.793 50 D HN 0.523 nan 8.370 nan 0.000 0.391 51 c N 2.551 121.183 118.600 0.054 0.000 2.297 51 c HA -0.186 4.381 4.570 -0.005 0.000 0.129 51 c C 2.543 176.722 174.090 0.149 0.000 0.960 51 c CA 3.318 59.700 56.329 0.089 0.000 0.971 51 c CB -1.284 41.265 42.510 0.064 0.000 3.216 51 c HN 2.395 nan 8.230 nan 0.000 1.035 52 G N -0.699 108.163 108.800 0.103 0.000 2.308 52 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.221 52 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.221 52 G C 0.043 174.957 174.900 0.023 0.000 1.032 52 G CA 0.683 45.813 45.100 0.050 0.000 0.623 52 G HN 1.434 nan 8.290 nan 0.000 0.506 53 H N 1.294 120.361 119.070 -0.005 0.000 2.929 53 H HA 0.272 4.825 4.556 -0.005 0.000 0.317 53 H C 1.440 176.761 175.328 -0.011 0.000 1.031 53 H CA 0.328 56.372 56.048 -0.007 0.000 1.466 53 H CB 0.617 30.378 29.762 -0.002 0.000 1.482 53 H HN 0.313 nan 8.280 nan 0.000 0.561 54 R N 3.198 123.722 120.500 0.039 0.000 2.328 54 R HA -0.005 4.332 4.340 -0.005 0.000 0.200 54 R C 1.819 178.128 176.300 0.015 0.000 0.983 54 R CA 0.081 56.184 56.100 0.005 0.000 1.062 54 R CB -0.049 30.235 30.300 -0.027 0.000 0.956 54 R HN 0.618 nan 8.270 nan 0.000 0.479 55 I N -0.675 119.928 120.570 0.054 0.000 2.034 55 I HA -0.184 3.983 4.170 -0.005 0.000 0.228 55 I C 0.621 176.753 176.117 0.026 0.000 1.041 55 I CA 0.762 62.088 61.300 0.043 0.000 1.321 55 I CB -0.659 37.376 38.000 0.058 0.000 1.062 55 I HN 0.013 nan 8.210 nan 0.000 0.389 56 L N 1.075 122.321 121.223 0.039 0.000 2.629 56 L HA -0.127 4.211 4.340 -0.005 0.000 0.595 56 L C -0.872 176.059 176.870 0.102 0.000 1.000 56 L CA -0.023 54.848 54.840 0.052 0.000 1.304 56 L CB -0.811 41.235 42.059 -0.022 0.000 1.841 56 L HN 0.355 nan 8.230 nan 0.000 0.901 57 L N 4.080 125.381 121.223 0.130 0.000 2.334 57 L HA 0.422 4.759 4.340 -0.005 0.000 0.273 57 L C 0.983 177.953 176.870 0.166 0.000 1.013 57 L CA -0.510 54.410 54.840 0.132 0.000 0.816 57 L CB 1.749 43.852 42.059 0.074 0.000 1.278 57 L HN 0.435 nan 8.230 nan 0.000 0.431 58 K N 2.738 123.211 120.400 0.122 0.000 3.100 58 K HA 0.228 4.545 4.320 -0.005 0.000 0.256 58 K C 0.649 177.204 176.600 -0.076 0.000 1.146 58 K CA 0.671 56.955 56.287 -0.005 0.000 1.233 58 K CB -0.300 32.187 32.500 -0.023 0.000 1.226 58 K HN 0.804 nan 8.250 nan 0.000 0.442 59 A N 0.418 123.220 122.820 -0.030 0.000 5.218 59 A HA -0.328 3.990 4.320 -0.005 0.000 0.318 59 A C 0.329 177.895 177.584 -0.031 0.000 1.887 59 A CA 1.696 53.710 52.037 -0.038 0.000 0.712 59 A CB -0.815 18.139 19.000 -0.077 0.000 1.343 59 A HN 0.625 nan 8.150 nan 0.000 0.377 60 R N -2.135 118.338 120.500 -0.045 0.000 2.844 60 R HA 0.660 4.997 4.340 -0.005 0.000 0.264 60 R C -0.826 175.447 176.300 -0.045 0.000 1.077 60 R CA 0.322 56.403 56.100 -0.031 0.000 0.953 60 R CB 0.935 31.224 30.300 -0.018 0.000 1.272 60 R HN 1.077 nan 8.270 nan 0.000 0.447 61 T N 0.825 115.358 114.554 -0.036 0.000 2.945 61 T HA 0.351 4.698 4.350 -0.005 0.000 0.286 61 T C 0.213 174.890 174.700 -0.038 0.000 1.025 61 T CA -0.803 61.272 62.100 -0.041 0.000 1.039 61 T CB 1.601 70.446 68.868 -0.039 0.000 1.068 61 T HN 0.452 nan 8.240 nan 0.000 0.497 62 K N 0.425 120.801 120.400 -0.039 0.000 2.323 62 K HA 0.086 4.403 4.320 -0.005 0.000 0.197 62 K C 0.929 177.506 176.600 -0.038 0.000 1.043 62 K CA 0.229 56.495 56.287 -0.035 0.000 0.997 62 K CB 0.102 32.583 32.500 -0.032 0.000 0.807 62 K HN 0.483 nan 8.250 nan 0.000 0.497 63 R N 2.217 122.692 120.500 -0.042 0.000 2.824 63 R HA 0.094 4.431 4.340 -0.005 0.000 0.240 63 R C -0.720 175.540 176.300 -0.066 0.000 1.548 63 R CA -0.010 56.061 56.100 -0.049 0.000 1.119 63 R CB -0.958 29.314 30.300 -0.047 0.000 1.189 63 R HN -0.030 nan 8.270 nan 0.000 0.596 64 L N 2.785 123.968 121.223 -0.066 0.000 2.499 64 L HA 0.030 4.367 4.340 -0.005 0.000 0.273 64 L C 0.616 177.404 176.870 -0.136 0.000 1.195 64 L CA -0.380 54.408 54.840 -0.085 0.000 0.882 64 L CB 0.336 42.357 42.059 -0.062 0.000 1.133 64 L HN 0.357 nan 8.230 nan 0.000 0.483 65 V N 1.170 120.956 119.914 -0.214 0.000 2.567 65 V HA 0.334 4.451 4.120 -0.005 0.000 0.289 65 V C -0.026 175.771 176.094 -0.494 0.000 1.049 65 V CA -0.870 61.217 62.300 -0.355 0.000 0.969 65 V CB 1.286 32.833 31.823 -0.460 0.000 0.995 65 V HN 0.824 nan 8.190 nan 0.000 0.471 66 Q N 2.197 121.750 119.800 -0.412 0.000 2.243 66 Q HA 0.546 4.883 4.340 -0.005 0.000 0.252 66 Q C -1.698 174.090 176.000 -0.353 0.000 0.909 66 Q CA -0.472 55.158 55.803 -0.288 0.000 0.922 66 Q CB 1.389 30.051 28.738 -0.127 0.000 1.215 66 Q HN 0.800 nan 8.270 nan 0.000 0.427 67 F N 2.438 122.387 119.950 -0.003 0.000 2.532 67 F HA 0.218 4.744 4.527 -0.001 0.000 0.321 67 F C 0.345 176.144 175.800 -0.002 0.000 1.089 67 F CA -1.174 56.825 58.000 -0.002 0.000 0.926 67 F CB 1.484 40.482 39.000 -0.002 0.000 1.168 67 F HN 0.541 nan 8.300 nan 0.000 0.459 68 E N 2.050 122.399 120.200 0.249 0.000 2.384 68 E HA 0.141 4.488 4.350 -0.005 0.000 0.266 68 E C -0.379 176.272 176.600 0.085 0.000 1.012 68 E CA -0.170 56.304 56.400 0.123 0.000 0.901 68 E CB 1.485 31.239 29.700 0.090 0.000 0.967 68 E HN 0.681 nan 8.360 nan 0.000 0.435 69 A N 4.147 126.999 122.820 0.053 0.000 2.507 69 A HA 0.204 4.521 4.320 -0.005 0.000 0.270 69 A C 0.326 177.914 177.584 0.006 0.000 1.318 69 A CA -0.454 51.597 52.037 0.024 0.000 0.924 69 A CB 0.011 19.028 19.000 0.028 0.000 1.061 69 A HN 0.469 nan 8.150 nan 0.000 0.516 70 R N 0.000 120.504 120.500 0.007 0.000 2.786 70 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 70 R CA 0.000 56.101 56.100 0.001 0.000 0.921 70 R CB 0.000 30.304 30.300 0.007 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535