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 3m3y_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 0.000 177.582 177.584 -0.003 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 25 A CB 0.000 19.001 19.000 0.002 0.000 0.831 26 T N 1.718 116.269 114.554 -0.004 0.000 3.759 26 T HA 0.367 4.712 4.350 -0.008 0.000 0.220 26 T C -0.885 173.807 174.700 -0.013 0.000 0.703 26 T CA -0.328 61.766 62.100 -0.009 0.000 1.428 26 T CB -0.392 68.472 68.868 -0.006 0.000 0.942 26 T HN 0.639 nan 8.240 nan 0.000 0.580 27 L N 0.256 121.466 121.223 -0.021 0.000 2.290 27 L HA 0.690 5.025 4.340 -0.008 0.000 0.284 27 L C 1.203 178.032 176.870 -0.067 0.000 1.078 27 L CA -0.674 54.151 54.840 -0.025 0.000 0.815 27 L CB 0.829 42.878 42.059 -0.015 0.000 1.162 27 L HN 0.043 nan 8.230 nan 0.000 0.435 28 K N 2.184 122.544 120.400 -0.066 0.000 2.102 28 K HA 0.284 4.599 4.320 -0.008 0.000 0.206 28 K C -0.667 175.698 176.600 -0.391 0.000 1.031 28 K CA 0.905 57.069 56.287 -0.204 0.000 0.962 28 K CB 0.277 32.737 32.500 -0.067 0.000 0.811 28 K HN 0.528 nan 8.250 nan 0.000 0.453 29 Y N 0.287 120.591 120.300 0.008 0.000 2.396 29 Y HA 0.320 4.866 4.550 -0.007 0.000 0.332 29 Y C 0.014 175.919 175.900 0.009 0.000 1.034 29 Y CA -1.529 56.576 58.100 0.009 0.000 1.057 29 Y CB 1.051 39.516 38.460 0.009 0.000 1.220 29 Y HN -0.052 nan 8.280 nan 0.000 0.440 30 I N 0.009 120.667 120.570 0.146 0.000 3.337 30 I HA 0.649 4.815 4.170 -0.008 0.000 0.246 30 I C 0.120 176.296 176.117 0.098 0.000 1.235 30 I CA -0.625 60.732 61.300 0.095 0.000 0.805 30 I CB 0.927 38.961 38.000 0.056 0.000 1.684 30 I HN 0.660 nan 8.210 nan 0.000 0.868 31 C N -0.009 119.328 119.300 0.061 0.000 2.994 31 C HA 0.777 5.232 4.460 -0.008 0.000 0.305 31 C C 1.339 176.348 174.990 0.030 0.000 1.251 31 C CA 0.181 59.227 59.018 0.047 0.000 1.478 31 C CB 1.092 28.855 27.740 0.039 0.000 1.922 31 C HN 1.020 nan 8.230 nan 0.000 0.472 32 A N 1.993 124.827 122.820 0.024 0.000 1.873 32 A HA -0.000 4.315 4.320 -0.008 0.000 0.215 32 A C 1.900 179.479 177.584 -0.007 0.000 1.186 32 A CA 1.835 53.880 52.037 0.012 0.000 0.616 32 A CB -0.599 18.410 19.000 0.013 0.000 0.823 32 A HN 0.969 nan 8.150 nan 0.000 0.442 33 E N -0.490 119.695 120.200 -0.026 0.000 2.004 33 E HA -0.115 4.230 4.350 -0.008 0.000 0.192 33 E C 2.324 178.898 176.600 -0.044 0.000 0.987 33 E CA 1.220 57.583 56.400 -0.061 0.000 0.822 33 E CB -0.369 29.247 29.700 -0.139 0.000 0.779 33 E HN 0.837 nan 8.360 nan 0.000 0.458 34 C N -0.691 118.588 119.300 -0.035 0.000 6.923 34 C HA 0.149 4.604 4.460 -0.008 0.000 0.287 34 C C 1.791 176.779 174.990 -0.005 0.000 1.219 34 C CA 0.400 59.407 59.018 -0.018 0.000 1.955 34 C CB -0.335 27.399 27.740 -0.010 0.000 1.921 34 C HN 0.276 nan 8.230 nan 0.000 0.357 35 S N -0.693 115.010 115.700 0.005 0.000 3.676 35 S HA 0.116 4.581 4.470 -0.008 0.000 0.126 35 S C -0.007 174.605 174.600 0.020 0.000 0.826 35 S CA 0.244 58.452 58.200 0.013 0.000 1.177 35 S CB -0.746 62.459 63.200 0.009 0.000 1.034 35 S HN 0.867 nan 8.310 nan 0.000 0.679 36 S N 2.653 118.366 115.700 0.022 0.000 2.673 36 S HA 0.091 4.556 4.470 -0.008 0.000 0.308 36 S C 0.114 174.737 174.600 0.037 0.000 1.246 36 S CA 0.442 58.658 58.200 0.027 0.000 1.077 36 S CB 0.036 63.252 63.200 0.028 0.000 0.814 36 S HN 0.305 nan 8.310 nan 0.000 0.503 37 K N 3.438 123.859 120.400 0.036 0.000 2.322 37 K HA 0.378 4.693 4.320 -0.008 0.000 0.283 37 K C -0.995 175.637 176.600 0.053 0.000 1.042 37 K CA -0.491 55.822 56.287 0.044 0.000 0.958 37 K CB 0.529 33.048 32.500 0.033 0.000 0.984 37 K HN 0.353 nan 8.250 nan 0.000 0.473 38 L N 1.511 122.782 121.223 0.080 0.000 2.431 38 L HA 0.184 4.519 4.340 -0.008 0.000 0.266 38 L C 0.558 177.507 176.870 0.132 0.000 0.978 38 L CA 0.070 54.965 54.840 0.092 0.000 0.822 38 L CB 1.844 43.955 42.059 0.087 0.000 1.310 38 L HN 0.587 nan 8.230 nan 0.000 0.409 39 S N 2.157 117.919 115.700 0.105 0.000 2.523 39 S HA 0.361 4.826 4.470 -0.008 0.000 0.217 39 S C 0.616 175.300 174.600 0.140 0.000 0.996 39 S CA -0.284 57.985 58.200 0.114 0.000 0.921 39 S CB -0.007 63.230 63.200 0.063 0.000 0.829 39 S HN 0.455 nan 8.310 nan 0.000 0.495 40 L N 3.362 124.652 121.223 0.113 0.000 2.640 40 L HA 0.065 4.400 4.340 -0.008 0.000 0.280 40 L C 0.644 177.567 176.870 0.087 0.000 1.229 40 L CA -0.148 54.730 54.840 0.064 0.000 0.919 40 L CB 0.184 42.245 42.059 0.003 0.000 1.168 40 L HN 0.320 nan 8.230 nan 0.000 0.496 41 S N 2.900 118.640 115.700 0.067 0.000 2.664 41 S HA 0.718 5.183 4.470 -0.008 0.000 0.304 41 S C -0.243 174.373 174.600 0.027 0.000 1.099 41 S CA -1.289 56.954 58.200 0.072 0.000 1.003 41 S CB 1.817 65.059 63.200 0.071 0.000 1.092 41 S HN 0.617 nan 8.310 nan 0.000 0.525 42 R N 0.409 120.925 120.500 0.026 0.000 2.861 42 R HA 0.433 4.768 4.340 -0.008 0.000 0.268 42 R C 0.082 176.384 176.300 0.003 0.000 1.027 42 R CA 0.593 56.696 56.100 0.006 0.000 1.163 42 R CB -1.477 28.829 30.300 0.011 0.000 1.060 42 R HN 0.821 nan 8.270 nan 0.000 0.483 43 T N -0.640 113.911 114.554 -0.004 0.000 4.385 43 T HA -0.113 4.232 4.350 -0.008 0.000 0.330 43 T C -0.351 174.342 174.700 -0.011 0.000 0.771 43 T CA 1.243 63.340 62.100 -0.006 0.000 1.973 43 T CB -1.504 67.363 68.868 -0.001 0.000 1.908 43 T HN 0.878 nan 8.240 nan 0.000 0.933 44 D N -1.882 118.505 120.400 -0.021 0.000 2.912 44 D HA 0.370 5.005 4.640 -0.008 0.000 0.297 44 D C 1.584 177.853 176.300 -0.051 0.000 1.636 44 D CA 0.636 54.617 54.000 -0.031 0.000 0.868 44 D CB -0.257 40.526 40.800 -0.029 0.000 1.484 44 D HN 0.425 nan 8.370 nan 0.000 0.423 45 A N -0.122 122.671 122.820 -0.046 0.000 1.573 45 A HA -0.367 3.948 4.320 -0.008 0.000 0.333 45 A C 1.444 178.974 177.584 -0.090 0.000 3.943 45 A CA 3.990 55.993 52.037 -0.057 0.000 0.926 45 A CB -0.917 18.059 19.000 -0.040 0.000 0.750 45 A HN 0.821 nan 8.150 nan 0.000 0.547 46 V N -7.114 112.749 119.914 -0.084 0.000 6.461 46 V HA 0.755 4.870 4.120 -0.008 0.000 0.306 46 V C 0.668 176.717 176.094 -0.076 0.000 1.676 46 V CA 0.429 62.668 62.300 -0.101 0.000 0.678 46 V CB -0.361 31.414 31.823 -0.079 0.000 1.523 46 V HN 1.375 nan 8.190 nan 0.000 0.390 47 R N -1.266 119.200 120.500 -0.056 0.000 3.983 47 R HA -0.126 4.209 4.340 -0.008 0.000 0.410 47 R C -0.114 176.168 176.300 -0.029 0.000 0.241 47 R CA 1.311 57.388 56.100 -0.038 0.000 1.310 47 R CB -1.829 28.449 30.300 -0.037 0.000 1.082 47 R HN 1.345 nan 8.270 nan 0.000 0.524 48 C N -1.580 117.712 119.300 -0.013 0.000 3.959 48 C HA 0.754 5.209 4.460 -0.008 0.000 0.311 48 C C -1.056 173.936 174.990 0.003 0.000 3.901 48 C CA -0.457 58.562 59.018 0.003 0.000 1.701 48 C CB 1.355 29.113 27.740 0.030 0.000 4.451 48 C HN 0.554 nan 8.230 nan 0.000 0.532 49 K N 1.838 122.247 120.400 0.014 0.000 2.865 49 K HA 0.238 4.553 4.320 -0.008 0.000 0.215 49 K C -1.037 175.574 176.600 0.018 0.000 1.120 49 K CA 0.155 56.450 56.287 0.013 0.000 1.037 49 K CB 0.701 33.210 32.500 0.015 0.000 1.233 49 K HN 0.757 nan 8.250 nan 0.000 0.577 50 D N 0.227 120.638 120.400 0.018 0.000 3.082 50 D HA -0.148 4.487 4.640 -0.008 0.000 0.216 50 D C 0.737 177.058 176.300 0.035 0.000 1.114 50 D CA 1.163 55.176 54.000 0.022 0.000 0.886 50 D CB -1.269 39.541 40.800 0.017 0.000 1.096 50 D HN 0.629 nan 8.370 nan 0.000 0.431 51 C N -3.263 116.067 119.300 0.050 0.000 3.123 51 C HA 0.748 5.203 4.460 -0.008 0.000 0.399 51 C C 2.211 177.293 174.990 0.153 0.000 1.320 51 C CA 1.182 60.252 59.018 0.085 0.000 1.949 51 C CB 0.534 28.318 27.740 0.073 0.000 2.692 51 C HN 0.830 nan 8.230 nan 0.000 0.623 52 G N 0.640 109.493 108.800 0.089 0.000 2.399 52 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.216 52 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.216 52 G C 0.048 174.921 174.900 -0.046 0.000 1.096 52 G CA 0.371 45.477 45.100 0.012 0.000 0.650 52 G HN 0.785 nan 8.290 nan 0.000 0.512 53 H N 0.653 119.718 119.070 -0.009 0.000 2.603 53 H HA 0.495 5.046 4.556 -0.008 0.000 0.370 53 H C 0.944 176.262 175.328 -0.016 0.000 1.225 53 H CA 0.195 56.236 56.048 -0.010 0.000 1.410 53 H CB 0.802 30.560 29.762 -0.007 0.000 1.495 53 H HN 0.258 nan 8.280 nan 0.000 0.602 54 R N 1.233 121.782 120.500 0.081 0.000 2.546 54 R HA 0.173 4.508 4.340 -0.008 0.000 0.320 54 R C 1.294 177.604 176.300 0.018 0.000 1.021 54 R CA -0.039 56.071 56.100 0.018 0.000 1.088 54 R CB 0.307 30.601 30.300 -0.011 0.000 1.278 54 R HN 0.523 nan 8.270 nan 0.000 0.557 55 I N -0.316 120.278 120.570 0.040 0.000 2.404 55 I HA 0.034 4.199 4.170 -0.008 0.000 0.231 55 I C 0.494 176.616 176.117 0.007 0.000 1.064 55 I CA 0.126 61.441 61.300 0.025 0.000 1.383 55 I CB -0.151 37.869 38.000 0.034 0.000 1.171 55 I HN -0.014 nan 8.210 nan 0.000 0.422 56 L N 1.574 122.806 121.223 0.015 0.000 2.445 56 L HA -0.133 4.202 4.340 -0.008 0.000 0.598 56 L C -0.966 175.943 176.870 0.065 0.000 1.000 56 L CA -0.192 54.657 54.840 0.015 0.000 1.297 56 L CB -0.568 41.445 42.059 -0.076 0.000 1.925 56 L HN 0.254 nan 8.230 nan 0.000 0.950 57 L N 3.174 124.460 121.223 0.104 0.000 2.334 57 L HA 0.612 4.947 4.340 -0.008 0.000 0.270 57 L C 0.181 177.164 176.870 0.189 0.000 1.018 57 L CA -0.671 54.241 54.840 0.120 0.000 0.811 57 L CB 1.800 43.902 42.059 0.072 0.000 1.271 57 L HN 0.411 nan 8.230 nan 0.000 0.443 58 K N 1.003 121.488 120.400 0.142 0.000 2.130 58 K HA 0.584 4.899 4.320 -0.008 0.000 0.268 58 K C 0.648 177.237 176.600 -0.018 0.000 0.983 58 K CA 0.343 56.670 56.287 0.066 0.000 0.893 58 K CB 1.516 34.031 32.500 0.025 0.000 1.066 58 K HN 0.675 nan 8.250 nan 0.000 0.450 59 A N 3.268 126.028 122.820 -0.099 0.000 4.178 59 A HA -0.320 3.995 4.320 -0.008 0.000 0.529 59 A C 0.146 177.706 177.584 -0.039 0.000 1.387 59 A CA 2.169 54.152 52.037 -0.090 0.000 1.686 59 A CB -0.979 17.933 19.000 -0.148 0.000 1.284 59 A HN 1.084 nan 8.150 nan 0.000 0.597 60 R N -2.794 117.683 120.500 -0.039 0.000 6.887 60 R HA 0.105 4.440 4.340 -0.008 0.000 0.262 60 R C -0.205 176.082 176.300 -0.021 0.000 0.791 60 R CA 1.333 57.423 56.100 -0.016 0.000 1.714 60 R CB -1.805 28.495 30.300 -0.000 0.000 1.334 60 R HN 1.640 nan 8.270 nan 0.000 0.826 61 T N 1.585 116.126 114.554 -0.021 0.000 2.734 61 T HA 0.187 4.533 4.350 -0.008 0.000 0.314 61 T C 0.951 175.640 174.700 -0.018 0.000 1.057 61 T CA 0.036 62.120 62.100 -0.026 0.000 1.047 61 T CB 0.699 69.551 68.868 -0.026 0.000 0.991 61 T HN 0.582 nan 8.240 nan 0.000 0.540 62 K N -0.624 119.763 120.400 -0.021 0.000 2.323 62 K HA 0.148 4.463 4.320 -0.008 0.000 0.197 62 K C 0.729 177.318 176.600 -0.018 0.000 1.043 62 K CA 0.134 56.411 56.287 -0.016 0.000 0.997 62 K CB 0.198 32.687 32.500 -0.017 0.000 0.807 62 K HN 0.368 nan 8.250 nan 0.000 0.497 63 R N 1.669 122.155 120.500 -0.023 0.000 2.488 63 R HA -0.021 4.315 4.340 -0.008 0.000 0.317 63 R C -0.124 176.156 176.300 -0.032 0.000 0.941 63 R CA 0.315 56.398 56.100 -0.029 0.000 1.076 63 R CB -0.394 29.886 30.300 -0.033 0.000 0.917 63 R HN 0.153 nan 8.270 nan 0.000 0.407 64 L N 3.432 124.635 121.223 -0.033 0.000 2.350 64 L HA 0.218 4.553 4.340 -0.008 0.000 0.275 64 L C 0.554 177.381 176.870 -0.072 0.000 1.099 64 L CA -0.854 53.964 54.840 -0.036 0.000 0.808 64 L CB 1.544 43.595 42.059 -0.014 0.000 1.149 64 L HN 0.382 nan 8.230 nan 0.000 0.442 65 V N 1.349 121.214 119.914 -0.082 0.000 2.465 65 V HA 0.440 4.555 4.120 -0.008 0.000 0.279 65 V C -0.431 175.455 176.094 -0.346 0.000 1.045 65 V CA -0.567 61.605 62.300 -0.213 0.000 0.938 65 V CB 1.369 33.107 31.823 -0.141 0.000 0.986 65 V HN 0.869 nan 8.190 nan 0.000 0.467 66 Q N 3.480 122.950 119.800 -0.550 0.000 2.325 66 Q HA 0.617 4.952 4.340 -0.008 0.000 0.270 66 Q C -1.919 173.745 176.000 -0.561 0.000 1.020 66 Q CA -0.504 55.069 55.803 -0.383 0.000 0.785 66 Q CB 1.969 30.588 28.738 -0.198 0.000 1.259 66 Q HN 0.846 nan 8.270 nan 0.000 0.452 67 F N 1.296 121.245 119.950 -0.003 0.000 2.482 67 F HA 0.339 4.865 4.527 -0.001 0.000 0.331 67 F C 0.430 176.229 175.800 -0.002 0.000 1.115 67 F CA -0.816 57.183 58.000 -0.002 0.000 0.955 67 F CB 1.610 40.609 39.000 -0.002 0.000 1.136 67 F HN 0.424 nan 8.300 nan 0.000 0.452 68 E N 1.389 121.685 120.200 0.159 0.000 2.373 68 E HA 0.425 4.770 4.350 -0.008 0.000 0.267 68 E C -0.409 176.262 176.600 0.117 0.000 1.032 68 E CA -0.342 56.118 56.400 0.101 0.000 0.889 68 E CB 1.013 30.752 29.700 0.066 0.000 0.984 68 E HN 0.721 nan 8.360 nan 0.000 0.425 69 A N 6.016 128.882 122.820 0.077 0.000 3.215 69 A HA 0.218 4.533 4.320 -0.008 0.000 0.269 69 A C -0.175 177.428 177.584 0.031 0.000 1.517 69 A CA -0.207 51.862 52.037 0.052 0.000 1.221 69 A CB -0.064 18.958 19.000 0.037 0.000 1.160 69 A HN 0.503 nan 8.150 nan 0.000 0.620 70 R N 0.000 120.521 120.500 0.035 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.114 56.100 0.024 0.000 0.921 70 R CB 0.000 30.316 30.300 0.027 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535