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 2ja7_1_X 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 -0.007 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 26 T N 0.033 114.583 114.554 -0.006 0.000 0.541 26 T HA 0.004 4.353 4.350 -0.003 0.000 0.774 26 T C -0.008 174.683 174.700 -0.016 0.000 0.992 26 T CA 1.348 63.441 62.100 -0.010 0.000 4.077 26 T CB -0.715 68.144 68.868 -0.015 0.000 2.303 26 T HN 2.187 nan 8.240 nan 0.000 0.398 27 L N -1.755 119.456 121.223 -0.020 0.000 2.852 27 L HA 0.847 5.185 4.340 -0.003 0.000 0.268 27 L C -0.170 176.668 176.870 -0.054 0.000 1.033 27 L CA -1.149 53.673 54.840 -0.030 0.000 1.029 27 L CB 1.260 43.316 42.059 -0.005 0.000 1.598 27 L HN 0.563 nan 8.230 nan 0.000 0.358 28 K N -1.389 118.975 120.400 -0.061 0.000 2.938 28 K HA 0.358 4.676 4.320 -0.003 0.000 0.266 28 K C -0.374 176.324 176.600 0.163 0.000 2.385 28 K CA 0.119 56.341 56.287 -0.109 0.000 1.352 28 K CB 0.257 32.451 32.500 -0.509 0.000 2.647 28 K HN 0.614 nan 8.250 nan 0.000 0.385 29 Y N 0.709 121.015 120.300 0.009 0.000 2.679 29 Y HA 0.637 5.185 4.550 -0.003 0.000 0.331 29 Y C 0.605 176.511 175.900 0.011 0.000 1.183 29 Y CA -1.365 56.741 58.100 0.011 0.000 1.290 29 Y CB 1.431 39.898 38.460 0.012 0.000 1.489 29 Y HN -0.037 nan 8.280 nan 0.000 0.583 30 I N 0.031 120.720 120.570 0.198 0.000 3.004 30 I HA 0.170 4.338 4.170 -0.003 0.000 0.305 30 I C -1.323 174.843 176.117 0.083 0.000 1.312 30 I CA -0.802 60.563 61.300 0.108 0.000 0.992 30 I CB 2.285 40.327 38.000 0.071 0.000 1.282 30 I HN 0.555 nan 8.210 nan 0.000 0.449 31 C N 2.772 122.112 119.300 0.067 0.000 2.593 31 C HA 0.528 4.987 4.460 -0.003 0.000 0.409 31 C C 1.748 176.758 174.990 0.034 0.000 1.304 31 C CA 0.116 59.171 59.018 0.062 0.000 2.007 31 C CB 0.490 28.269 27.740 0.066 0.000 2.614 31 C HN 0.943 nan 8.230 nan 0.000 0.585 32 A N 3.489 126.319 122.820 0.017 0.000 2.121 32 A HA -0.024 4.294 4.320 -0.003 0.000 0.218 32 A C 1.771 179.329 177.584 -0.043 0.000 1.154 32 A CA 1.771 53.796 52.037 -0.020 0.000 0.679 32 A CB -0.154 18.821 19.000 -0.042 0.000 0.795 32 A HN 0.977 nan 8.150 nan 0.000 0.458 33 E N -1.701 118.474 120.200 -0.041 0.000 2.713 33 E HA 0.038 4.386 4.350 -0.003 0.000 0.201 33 E C 1.027 177.627 176.600 -0.000 0.000 0.935 33 E CA 0.443 56.815 56.400 -0.048 0.000 1.273 33 E CB 0.131 29.759 29.700 -0.120 0.000 1.221 33 E HN 0.623 nan 8.360 nan 0.000 0.547 34 c N 2.764 121.384 118.600 0.034 0.000 2.554 34 c HA 0.310 4.878 4.570 -0.003 0.000 0.434 34 c C 1.015 175.127 174.090 0.036 0.000 1.316 34 c CA -1.198 55.156 56.329 0.042 0.000 1.671 34 c CB -2.348 40.201 42.510 0.066 0.000 2.172 34 c HN 0.210 nan 8.230 nan 0.000 0.601 35 S N 1.264 116.979 115.700 0.026 0.000 3.139 35 S HA 0.070 4.538 4.470 -0.003 0.000 0.357 35 S C 0.284 174.901 174.600 0.028 0.000 0.831 35 S CA 0.785 59.001 58.200 0.026 0.000 2.150 35 S CB -1.323 61.887 63.200 0.016 0.000 1.191 35 S HN 1.225 nan 8.310 nan 0.000 0.680 36 S N 1.608 117.329 115.700 0.035 0.000 2.707 36 S HA 0.444 4.912 4.470 -0.003 0.000 0.303 36 S C -0.522 174.099 174.600 0.034 0.000 1.132 36 S CA -1.312 56.906 58.200 0.030 0.000 1.046 36 S CB 0.861 64.078 63.200 0.028 0.000 1.004 36 S HN 0.594 nan 8.310 nan 0.000 0.483 37 K N 2.111 122.527 120.400 0.027 0.000 2.476 37 K HA -0.081 4.237 4.320 -0.003 0.000 0.273 37 K C 0.194 176.804 176.600 0.017 0.000 1.056 37 K CA 0.007 56.308 56.287 0.023 0.000 1.150 37 K CB 0.089 32.595 32.500 0.009 0.000 0.838 37 K HN 0.564 nan 8.250 nan 0.000 0.486 38 L N 2.386 123.622 121.223 0.022 0.000 2.985 38 L HA 0.245 4.583 4.340 -0.003 0.000 0.177 38 L C -0.117 176.718 176.870 -0.058 0.000 1.387 38 L CA 1.192 56.037 54.840 0.008 0.000 0.982 38 L CB -0.019 42.076 42.059 0.059 0.000 1.376 38 L HN 0.879 nan 8.230 nan 0.000 0.603 39 S N -1.623 113.990 115.700 -0.146 0.000 3.037 39 S HA 0.025 4.493 4.470 -0.003 0.000 0.855 39 S C -0.766 173.701 174.600 -0.223 0.000 0.983 39 S CA 0.346 58.355 58.200 -0.318 0.000 1.331 39 S CB -1.094 61.980 63.200 -0.209 0.000 0.947 39 S HN 0.641 nan 8.310 nan 0.000 0.240 40 L N 1.708 122.762 121.223 -0.283 0.000 2.741 40 L HA 0.737 5.075 4.340 -0.003 0.000 0.285 40 L C 0.021 176.835 176.870 -0.094 0.000 0.846 40 L CA -0.235 54.534 54.840 -0.118 0.000 1.101 40 L CB 0.928 42.975 42.059 -0.020 0.000 1.649 40 L HN 1.305 nan 8.230 nan 0.000 0.341 41 S N -1.340 114.353 115.700 -0.012 0.000 3.407 41 S HA 0.518 4.986 4.470 -0.003 0.000 0.315 41 S C -1.189 173.435 174.600 0.040 0.000 1.211 41 S CA -1.048 57.160 58.200 0.014 0.000 1.148 41 S CB 1.167 64.364 63.200 -0.005 0.000 1.511 41 S HN 0.484 nan 8.310 nan 0.000 0.604 42 R N 1.149 121.667 120.500 0.030 0.000 2.590 42 R HA 0.513 4.852 4.340 -0.003 0.000 0.274 42 R C 0.360 176.675 176.300 0.024 0.000 1.061 42 R CA 0.844 56.961 56.100 0.030 0.000 1.081 42 R CB -0.336 29.977 30.300 0.022 0.000 0.984 42 R HN 0.814 nan 8.270 nan 0.000 0.448 43 T N -0.406 114.163 114.554 0.025 0.000 8.709 43 T HA -0.186 4.162 4.350 -0.003 0.000 0.337 43 T C 0.345 175.057 174.700 0.020 0.000 1.937 43 T CA 1.736 63.848 62.100 0.019 0.000 2.878 43 T CB -0.923 67.953 68.868 0.013 0.000 2.537 43 T HN 0.751 nan 8.240 nan 0.000 1.198 44 D N 2.047 122.462 120.400 0.025 0.000 2.490 44 D HA 0.431 5.069 4.640 -0.003 0.000 0.255 44 D C 1.347 177.666 176.300 0.032 0.000 1.248 44 D CA 0.988 55.002 54.000 0.024 0.000 0.887 44 D CB -0.628 40.186 40.800 0.023 0.000 0.978 44 D HN 0.954 nan 8.370 nan 0.000 0.491 45 A N -0.693 122.145 122.820 0.029 0.000 6.069 45 A HA -0.284 4.035 4.320 -0.003 0.000 0.278 45 A C 0.370 177.980 177.584 0.043 0.000 2.017 45 A CA 0.779 52.834 52.037 0.029 0.000 0.717 45 A CB -0.549 18.464 19.000 0.020 0.000 1.159 45 A HN 0.307 nan 8.150 nan 0.000 0.378 46 V N 0.537 120.474 119.914 0.039 0.000 2.786 46 V HA 0.391 4.509 4.120 -0.003 0.000 0.326 46 V C 0.377 176.498 176.094 0.046 0.000 1.185 46 V CA 0.270 62.602 62.300 0.052 0.000 1.355 46 V CB -0.050 31.794 31.823 0.035 0.000 1.275 46 V HN 0.812 nan 8.190 nan 0.000 0.611 47 R N -0.110 120.417 120.500 0.044 0.000 3.055 47 R HA 0.828 5.166 4.340 -0.003 0.000 0.231 47 R C -0.807 175.521 176.300 0.046 0.000 1.443 47 R CA -0.473 55.647 56.100 0.033 0.000 1.063 47 R CB 1.828 32.135 30.300 0.011 0.000 1.514 47 R HN 0.456 nan 8.270 nan 0.000 0.510 48 C N -0.001 119.320 119.300 0.034 0.000 3.108 48 C HA 0.454 4.912 4.460 -0.003 0.000 0.321 48 C C -1.094 173.910 174.990 0.022 0.000 1.357 48 C CA -0.844 58.199 59.018 0.040 0.000 1.562 48 C CB 1.662 29.437 27.740 0.058 0.000 2.003 48 C HN 0.539 nan 8.230 nan 0.000 0.460 49 K N 2.821 123.235 120.400 0.023 0.000 2.167 49 K HA 0.266 4.585 4.320 -0.003 0.000 0.275 49 K C 0.209 176.817 176.600 0.012 0.000 1.103 49 K CA 1.053 57.349 56.287 0.014 0.000 0.963 49 K CB -0.015 32.493 32.500 0.014 0.000 1.243 49 K HN 0.886 nan 8.250 nan 0.000 0.407 50 D N -0.070 120.331 120.400 0.002 0.000 3.418 50 D HA -0.215 4.423 4.640 -0.003 0.000 0.228 50 D C -0.675 175.611 176.300 -0.022 0.000 0.866 50 D CA 1.537 55.533 54.000 -0.005 0.000 2.122 50 D CB -1.169 39.634 40.800 0.005 0.000 1.232 50 D HN 0.598 nan 8.370 nan 0.000 0.566 51 c N 2.617 121.215 118.600 -0.002 0.000 2.662 51 c HA 0.668 5.236 4.570 -0.003 0.000 0.402 51 c C 2.233 176.262 174.090 -0.103 0.000 1.397 51 c CA -0.130 56.186 56.329 -0.021 0.000 1.575 51 c CB -0.539 42.047 42.510 0.127 0.000 2.406 51 c HN 0.524 nan 8.230 nan 0.000 0.609 52 G N 2.834 111.474 108.800 -0.268 0.000 2.701 52 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.215 52 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.215 52 G C 0.594 175.397 174.900 -0.162 0.000 1.297 52 G CA 0.585 45.547 45.100 -0.231 0.000 0.807 52 G HN 0.985 nan 8.290 nan 0.000 0.608 53 H N 0.773 119.847 119.070 0.007 0.000 1.621 53 H HA -0.122 4.432 4.556 -0.003 0.000 0.310 53 H C 0.872 176.204 175.328 0.006 0.000 0.751 53 H CA 0.936 56.987 56.048 0.005 0.000 1.047 53 H CB -0.631 29.134 29.762 0.005 0.000 1.452 53 H HN 0.471 nan 8.280 nan 0.000 0.236 54 R N 2.973 123.523 120.500 0.083 0.000 2.845 54 R HA 0.024 4.362 4.340 -0.003 0.000 0.220 54 R C 1.934 178.259 176.300 0.042 0.000 1.528 54 R CA 0.173 56.303 56.100 0.051 0.000 1.374 54 R CB -0.137 30.179 30.300 0.027 0.000 1.104 54 R HN 0.569 nan 8.270 nan 0.000 0.510 55 I N -1.227 119.378 120.570 0.059 0.000 2.265 55 I HA -0.057 4.111 4.170 -0.003 0.000 0.225 55 I C 0.687 176.798 176.117 -0.010 0.000 1.061 55 I CA 0.318 61.630 61.300 0.020 0.000 1.357 55 I CB -0.593 37.418 38.000 0.019 0.000 1.150 55 I HN 0.066 nan 8.210 nan 0.000 0.402 56 L N 1.548 122.773 121.223 0.004 0.000 2.794 56 L HA -0.141 4.198 4.340 -0.003 0.000 0.613 56 L C 0.029 176.848 176.870 -0.085 0.000 1.002 56 L CA -0.246 54.584 54.840 -0.017 0.000 1.323 56 L CB -1.064 40.978 42.059 -0.028 0.000 1.787 56 L HN 0.395 nan 8.230 nan 0.000 0.859 57 L N 2.833 124.033 121.223 -0.038 0.000 2.776 57 L HA 0.296 4.634 4.340 -0.003 0.000 0.165 57 L C 1.379 178.208 176.870 -0.068 0.000 1.145 57 L CA 0.017 54.827 54.840 -0.050 0.000 1.230 57 L CB 0.145 42.200 42.059 -0.007 0.000 2.044 57 L HN 0.645 nan 8.230 nan 0.000 0.484 58 K N -0.686 119.713 120.400 -0.001 0.000 2.582 58 K HA 0.273 4.592 4.320 -0.003 0.000 0.204 58 K C -0.524 176.150 176.600 0.123 0.000 1.221 58 K CA 0.341 56.674 56.287 0.076 0.000 1.048 58 K CB 0.971 33.474 32.500 0.004 0.000 1.011 58 K HN 0.649 nan 8.250 nan 0.000 0.597 59 A N 1.916 124.785 122.820 0.082 0.000 2.422 59 A HA -0.243 4.075 4.320 -0.003 0.000 0.669 59 A C 0.037 177.657 177.584 0.059 0.000 0.551 59 A CA 0.836 52.913 52.037 0.068 0.000 0.690 59 A CB -0.604 18.440 19.000 0.074 0.000 3.744 59 A HN 0.637 nan 8.150 nan 0.000 0.538 60 R N 0.464 120.991 120.500 0.046 0.000 2.903 60 R HA 0.155 4.494 4.340 -0.003 0.000 0.277 60 R C 0.361 176.688 176.300 0.045 0.000 0.973 60 R CA 1.422 57.548 56.100 0.045 0.000 1.149 60 R CB 0.037 30.361 30.300 0.040 0.000 1.068 60 R HN 0.878 nan 8.270 nan 0.000 0.470 61 T N 1.957 116.537 114.554 0.044 0.000 2.867 61 T HA 0.170 4.518 4.350 -0.003 0.000 0.282 61 T C 0.746 175.467 174.700 0.035 0.000 1.000 61 T CA -0.810 61.313 62.100 0.038 0.000 1.042 61 T CB 1.702 70.592 68.868 0.036 0.000 0.973 61 T HN 0.434 nan 8.240 nan 0.000 0.465 62 K N 1.275 121.692 120.400 0.028 0.000 2.057 62 K HA -0.032 4.286 4.320 -0.003 0.000 0.207 62 K C 0.865 177.481 176.600 0.026 0.000 1.049 62 K CA 0.877 57.178 56.287 0.024 0.000 0.931 62 K CB -0.051 32.460 32.500 0.018 0.000 0.714 62 K HN 0.559 nan 8.250 nan 0.000 0.440 63 R N 2.120 122.634 120.500 0.024 0.000 2.502 63 R HA 0.027 4.365 4.340 -0.003 0.000 0.292 63 R C -0.454 175.866 176.300 0.033 0.000 0.998 63 R CA -0.070 56.044 56.100 0.023 0.000 1.056 63 R CB -0.381 29.929 30.300 0.017 0.000 0.939 63 R HN -0.000 nan 8.270 nan 0.000 0.411 64 L N 3.215 124.459 121.223 0.036 0.000 2.456 64 L HA 0.137 4.475 4.340 -0.003 0.000 0.272 64 L C 0.479 177.386 176.870 0.061 0.000 1.189 64 L CA -0.703 54.169 54.840 0.054 0.000 0.846 64 L CB 0.445 42.534 42.059 0.050 0.000 1.111 64 L HN 0.498 nan 8.230 nan 0.000 0.475 65 V N 0.652 120.632 119.914 0.110 0.000 2.472 65 V HA 0.444 4.562 4.120 -0.003 0.000 0.290 65 V C -0.242 175.955 176.094 0.170 0.000 1.037 65 V CA -0.809 61.552 62.300 0.101 0.000 0.908 65 V CB 1.365 33.292 31.823 0.175 0.000 0.985 65 V HN 0.885 nan 8.190 nan 0.000 0.454 66 Q N 2.304 122.112 119.800 0.015 0.000 2.245 66 Q HA 0.649 4.987 4.340 -0.003 0.000 0.256 66 Q C -1.888 174.074 176.000 -0.063 0.000 0.942 66 Q CA -0.549 55.299 55.803 0.074 0.000 0.896 66 Q CB 1.712 30.455 28.738 0.007 0.000 1.272 66 Q HN 0.754 nan 8.270 nan 0.000 0.442 67 F N 0.699 120.650 119.950 0.002 0.000 2.611 67 F HA 0.342 4.870 4.527 0.001 0.000 0.324 67 F C -0.425 175.376 175.800 0.001 0.000 1.061 67 F CA -0.928 57.073 58.000 0.001 0.000 0.954 67 F CB 1.698 40.698 39.000 0.001 0.000 1.301 67 F HN 0.508 nan 8.300 nan 0.000 0.482 68 E N 0.122 120.432 120.200 0.184 0.000 2.313 68 E HA 0.500 4.848 4.350 -0.003 0.000 0.276 68 E C -0.114 176.556 176.600 0.117 0.000 1.031 68 E CA -0.255 56.206 56.400 0.103 0.000 0.857 68 E CB 1.168 30.906 29.700 0.063 0.000 1.040 68 E HN 0.618 nan 8.360 nan 0.000 0.408 69 A N 3.365 126.229 122.820 0.074 0.000 2.275 69 A HA 0.120 4.438 4.320 -0.003 0.000 0.212 69 A C 0.424 178.033 177.584 0.041 0.000 1.201 69 A CA 0.171 52.242 52.037 0.056 0.000 0.843 69 A CB 0.003 19.027 19.000 0.041 0.000 0.873 69 A HN 0.387 nan 8.150 nan 0.000 0.492 70 R N 0.000 120.525 120.500 0.042 0.000 2.786 70 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 70 R CA 0.000 56.118 56.100 0.030 0.000 0.921 70 R CB 0.000 30.315 30.300 0.024 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535