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 3mce_1_A DATA FIRST_RESID 73 DATA SEQUENCE GPLGSPEFSK LGLRQVTGVT RVTIRKSKNI LFVITKPDVY KSXXXDTYIV DATA SEQUENCE FGEAKIEDLS 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 73 G C 0.000 174.906 174.900 0.010 0.000 0.946 73 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 P HA 0.194 nan 4.420 nan 0.000 0.221 74 P C 1.500 178.805 177.300 0.008 0.000 1.155 74 P CA 0.658 63.766 63.100 0.014 0.000 0.812 74 P CB 0.118 31.831 31.700 0.022 0.000 0.801 75 L N -1.998 119.227 121.223 0.004 0.000 2.629 75 L HA 0.380 4.719 4.340 -0.000 0.000 0.230 75 L C 0.967 177.833 176.870 -0.006 0.000 1.151 75 L CA 0.282 55.122 54.840 0.000 0.000 0.924 75 L CB -0.949 41.110 42.059 0.001 0.000 1.137 75 L HN 0.051 nan 8.230 nan 0.000 0.457 76 G N 0.848 109.644 108.800 -0.006 0.000 2.171 76 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.238 76 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.238 76 G C 0.053 174.945 174.900 -0.014 0.000 1.039 76 G CA 0.220 45.316 45.100 -0.007 0.000 0.759 76 G HN 0.567 nan 8.290 nan 0.000 0.501 77 S N -1.870 113.817 115.700 -0.020 0.000 2.552 77 S HA 0.781 5.251 4.470 -0.000 0.000 0.272 77 S C -3.258 171.316 174.600 -0.044 0.000 1.150 77 S CA -1.003 57.178 58.200 -0.032 0.000 0.849 77 S CB 2.443 65.620 63.200 -0.038 0.000 1.113 77 S HN 0.185 nan 8.310 nan 0.000 0.458 78 P HA 0.513 nan 4.420 nan 0.000 0.271 78 P C -0.623 176.597 177.300 -0.133 0.000 1.218 78 P CA 0.048 63.109 63.100 -0.066 0.000 0.780 78 P CB 0.443 32.112 31.700 -0.051 0.000 0.901 79 E N 0.429 120.536 120.200 -0.154 0.000 2.446 79 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 79 E C -0.446 175.991 176.600 -0.272 0.000 0.977 79 E CA -0.654 55.537 56.400 -0.349 0.000 0.854 79 E CB -0.224 29.328 29.700 -0.246 0.000 1.545 79 E HN 0.025 nan 8.360 nan 0.000 0.448 80 F N 0.740 120.531 119.950 -0.266 0.000 2.664 80 F HA 0.001 4.528 4.527 0.001 0.000 0.297 80 F C 1.879 177.600 175.800 -0.131 0.000 1.164 80 F CA 0.977 58.777 58.000 -0.333 0.000 1.472 80 F CB -0.819 37.750 39.000 -0.717 0.000 1.108 80 F HN 0.493 nan 8.300 nan 0.000 0.596 81 S N -0.967 114.804 115.700 0.118 0.000 2.562 81 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 81 S C 1.784 176.435 174.600 0.085 0.000 0.975 81 S CA 0.061 58.348 58.200 0.147 0.000 0.918 81 S CB -0.157 63.140 63.200 0.162 0.000 0.772 81 S HN 0.202 nan 8.310 nan 0.000 0.531 82 K N 0.717 121.153 120.400 0.061 0.000 2.365 82 K HA 0.159 4.479 4.320 -0.000 0.000 0.199 82 K C 1.193 177.818 176.600 0.042 0.000 1.045 82 K CA 0.421 56.733 56.287 0.041 0.000 0.962 82 K CB -0.357 32.158 32.500 0.024 0.000 0.759 82 K HN 0.368 nan 8.250 nan 0.000 0.469 83 L N -0.583 120.673 121.223 0.055 0.000 2.249 83 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 83 L C 1.336 178.221 176.870 0.025 0.000 1.090 83 L CA 1.247 56.106 54.840 0.032 0.000 0.802 83 L CB -0.536 41.533 42.059 0.016 0.000 0.947 83 L HN 0.398 nan 8.230 nan 0.000 0.453 84 G N -0.911 107.915 108.800 0.043 0.000 2.188 84 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.112 84 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.112 84 G C -0.180 174.746 174.900 0.043 0.000 1.048 84 G CA -0.494 44.627 45.100 0.035 0.000 0.720 84 G HN 0.074 nan 8.290 nan 0.000 0.487 85 L N -0.701 120.576 121.223 0.090 0.000 2.286 85 L HA 0.813 5.153 4.340 -0.000 0.000 0.265 85 L C 0.449 177.446 176.870 0.211 0.000 1.012 85 L CA -1.240 53.681 54.840 0.136 0.000 0.818 85 L CB 2.207 44.377 42.059 0.185 0.000 1.337 85 L HN 0.213 nan 8.230 nan 0.000 0.438 86 R N 0.547 121.167 120.500 0.200 0.000 2.744 86 R HA 0.326 4.666 4.340 -0.000 0.000 0.279 86 R C -0.830 175.500 176.300 0.051 0.000 0.977 86 R CA -0.605 55.584 56.100 0.149 0.000 0.906 86 R CB 2.323 32.657 30.300 0.056 0.000 1.197 86 R HN 0.622 nan 8.270 nan 0.000 0.463 87 Q N 1.321 121.034 119.800 -0.145 0.000 2.421 87 Q HA 0.185 4.525 4.340 -0.000 0.000 0.255 87 Q C -0.847 175.020 176.000 -0.222 0.000 1.013 87 Q CA -0.066 55.449 55.803 -0.480 0.000 0.895 87 Q CB 1.237 29.686 28.738 -0.483 0.000 1.271 87 Q HN 0.335 nan 8.270 nan 0.000 0.460 88 V N 2.212 121.997 119.914 -0.215 0.000 2.472 88 V HA 0.101 4.221 4.120 -0.000 0.000 0.290 88 V C 0.834 176.865 176.094 -0.103 0.000 1.037 88 V CA -0.218 62.028 62.300 -0.091 0.000 0.908 88 V CB 1.422 33.236 31.823 -0.016 0.000 0.985 88 V HN 0.999 nan 8.190 nan 0.000 0.454 89 T N 3.052 117.567 114.554 -0.065 0.000 2.983 89 T HA 0.060 4.410 4.350 -0.000 0.000 0.250 89 T C 1.617 176.288 174.700 -0.048 0.000 1.037 89 T CA 1.329 63.393 62.100 -0.060 0.000 1.142 89 T CB -0.128 68.714 68.868 -0.043 0.000 0.876 89 T HN 0.838 nan 8.240 nan 0.000 0.455 90 G N 1.012 109.791 108.800 -0.035 0.000 3.042 90 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 90 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 90 G C 0.493 175.374 174.900 -0.032 0.000 1.166 90 G CA 0.129 45.212 45.100 -0.029 0.000 0.767 90 G HN 0.511 nan 8.290 nan 0.000 0.546 91 V N 2.155 122.044 119.914 -0.040 0.000 2.644 91 V HA 0.259 4.378 4.120 -0.000 0.000 0.305 91 V C 1.278 177.349 176.094 -0.039 0.000 1.053 91 V CA 1.665 63.941 62.300 -0.041 0.000 1.186 91 V CB 1.068 32.861 31.823 -0.050 0.000 0.895 91 V HN 0.332 nan 8.190 nan 0.000 0.490 92 T N 3.757 118.292 114.554 -0.031 0.000 2.959 92 T HA 0.341 4.691 4.350 -0.000 0.000 0.254 92 T C 0.507 175.194 174.700 -0.022 0.000 1.003 92 T CA 0.182 62.267 62.100 -0.025 0.000 0.950 92 T CB 0.055 68.912 68.868 -0.019 0.000 1.090 92 T HN 0.847 nan 8.240 nan 0.000 0.503 93 R N -0.013 120.472 120.500 -0.025 0.000 2.664 93 R HA 0.604 4.944 4.340 -0.000 0.000 0.260 93 R C -2.571 173.716 176.300 -0.023 0.000 1.062 93 R CA -0.668 55.421 56.100 -0.018 0.000 0.902 93 R CB 2.108 32.400 30.300 -0.013 0.000 1.258 93 R HN 0.111 nan 8.270 nan 0.000 0.465 94 V N 2.508 122.415 119.914 -0.012 0.000 2.841 94 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 94 V C -1.510 174.592 176.094 0.013 0.000 1.090 94 V CA 0.078 62.370 62.300 -0.013 0.000 0.930 94 V CB 2.358 34.171 31.823 -0.017 0.000 1.014 94 V HN 0.951 nan 8.190 nan 0.000 0.425 95 T N 4.533 119.093 114.554 0.010 0.000 2.893 95 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 95 T C -0.856 173.870 174.700 0.044 0.000 1.027 95 T CA -0.475 61.648 62.100 0.038 0.000 0.988 95 T CB 1.628 70.510 68.868 0.024 0.000 1.043 95 T HN 0.622 nan 8.240 nan 0.000 0.461 96 I N 1.879 122.509 120.570 0.098 0.000 2.418 96 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 96 I C 0.055 176.258 176.117 0.143 0.000 1.008 96 I CA -0.805 60.550 61.300 0.091 0.000 1.104 96 I CB 1.930 39.964 38.000 0.057 0.000 1.264 96 I HN 0.516 nan 8.210 nan 0.000 0.438 97 R N 7.309 127.861 120.500 0.086 0.000 2.460 97 R HA 0.599 4.939 4.340 -0.000 0.000 0.303 97 R C -0.921 175.427 176.300 0.081 0.000 0.968 97 R CA -0.601 55.552 56.100 0.087 0.000 0.889 97 R CB 1.321 31.648 30.300 0.046 0.000 1.123 97 R HN 0.685 nan 8.270 nan 0.000 0.455 98 K N 1.130 121.590 120.400 0.101 0.000 2.349 98 K HA 0.460 4.780 4.320 -0.000 0.000 0.243 98 K C -0.778 175.858 176.600 0.059 0.000 1.058 98 K CA -0.926 55.409 56.287 0.080 0.000 0.871 98 K CB 1.597 34.163 32.500 0.110 0.000 1.337 98 K HN 0.326 nan 8.250 nan 0.000 0.469 99 S N -0.269 115.458 115.700 0.046 0.000 2.681 99 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 99 S C -0.406 174.214 174.600 0.033 0.000 1.209 99 S CA -0.442 57.777 58.200 0.032 0.000 0.988 99 S CB 0.107 63.322 63.200 0.024 0.000 1.006 99 S HN 0.694 nan 8.310 nan 0.000 0.558 100 K N 0.802 121.215 120.400 0.022 0.000 3.338 100 K HA -0.174 4.146 4.320 -0.000 0.000 0.292 100 K C -0.642 175.967 176.600 0.015 0.000 1.268 100 K CA 0.639 56.938 56.287 0.019 0.000 0.853 100 K CB -2.115 30.400 32.500 0.026 0.000 1.342 100 K HN 0.907 nan 8.250 nan 0.000 0.501 101 N N 0.491 119.199 118.700 0.014 0.000 2.678 101 N HA -0.230 4.510 4.740 -0.000 0.000 0.268 101 N C -0.340 175.169 175.510 -0.002 0.000 1.010 101 N CA 1.031 54.085 53.050 0.007 0.000 0.784 101 N CB -0.747 37.740 38.487 -0.000 0.000 0.905 101 N HN 0.389 nan 8.380 nan 0.000 0.552 102 I N 0.348 120.924 120.570 0.010 0.000 2.686 102 I HA 0.566 4.735 4.170 -0.000 0.000 0.295 102 I C -1.522 174.596 176.117 0.001 0.000 1.114 102 I CA -0.983 60.304 61.300 -0.022 0.000 1.038 102 I CB 2.112 40.092 38.000 -0.034 0.000 1.238 102 I HN 0.111 nan 8.210 nan 0.000 0.420 103 L N 7.075 128.250 121.223 -0.080 0.000 2.386 103 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 103 L C -1.741 175.049 176.870 -0.133 0.000 0.993 103 L CA -0.174 54.656 54.840 -0.016 0.000 0.819 103 L CB 1.947 43.998 42.059 -0.012 0.000 1.294 103 L HN 0.486 nan 8.230 nan 0.000 0.414 104 F N 4.434 124.385 119.950 0.002 0.000 2.415 104 F HA 0.570 5.097 4.527 -0.000 0.000 0.348 104 F C -0.142 175.660 175.800 0.004 0.000 1.119 104 F CA -0.570 57.434 58.000 0.006 0.000 1.069 104 F CB 1.780 40.787 39.000 0.011 0.000 1.124 104 F HN 0.078 nan 8.300 nan 0.000 0.472 105 V N 5.704 125.680 119.914 0.105 0.000 2.384 105 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 105 V C -0.162 175.979 176.094 0.078 0.000 1.020 105 V CA -0.713 61.627 62.300 0.066 0.000 0.850 105 V CB 1.520 33.354 31.823 0.018 0.000 0.987 105 V HN 0.415 nan 8.190 nan 0.000 0.436 106 I N 4.259 124.870 120.570 0.069 0.000 2.378 106 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 106 I C 0.925 177.060 176.117 0.029 0.000 0.992 106 I CA -0.284 61.052 61.300 0.059 0.000 1.154 106 I CB 1.450 39.489 38.000 0.065 0.000 1.315 106 I HN 0.672 nan 8.210 nan 0.000 0.448 107 T N 1.825 116.394 114.554 0.025 0.000 2.969 107 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 107 T C 0.777 175.479 174.700 0.003 0.000 1.021 107 T CA 0.021 62.128 62.100 0.011 0.000 1.003 107 T CB 0.251 69.126 68.868 0.012 0.000 1.040 107 T HN 0.457 nan 8.240 nan 0.000 0.492 108 K N 2.486 122.889 120.400 0.006 0.000 2.682 108 K HA 0.400 4.720 4.320 -0.000 0.000 0.189 108 K C -3.000 173.583 176.600 -0.029 0.000 1.062 108 K CA -1.468 54.815 56.287 -0.007 0.000 0.997 108 K CB 1.401 33.905 32.500 0.007 0.000 1.405 108 K HN 0.214 nan 8.250 nan 0.000 0.588 109 P HA 0.274 nan 4.420 nan 0.000 0.282 109 P C -1.083 176.099 177.300 -0.196 0.000 1.259 109 P CA -0.549 62.490 63.100 -0.102 0.000 0.826 109 P CB 0.930 32.589 31.700 -0.068 0.000 1.064 110 D N 0.173 120.348 120.400 -0.374 0.000 2.629 110 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 110 D C -1.039 175.063 176.300 -0.329 0.000 1.126 110 D CA -0.104 53.600 54.000 -0.494 0.000 0.852 110 D CB 1.561 41.741 40.800 -1.033 0.000 1.335 110 D HN -0.098 nan 8.370 nan 0.000 0.518 111 V N 2.637 122.450 119.914 -0.169 0.000 2.823 111 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 111 V C -1.202 174.880 176.094 -0.020 0.000 1.072 111 V CA -0.689 61.630 62.300 0.031 0.000 0.937 111 V CB 1.829 33.671 31.823 0.032 0.000 1.013 111 V HN 0.436 nan 8.190 nan 0.000 0.430 112 Y N 2.213 122.608 120.300 0.158 0.000 2.504 112 Y HA 0.720 5.270 4.550 -0.000 0.000 0.344 112 Y C -0.138 175.791 175.900 0.050 0.000 1.023 112 Y CA -0.916 57.264 58.100 0.133 0.000 1.020 112 Y CB 2.343 40.931 38.460 0.213 0.000 1.282 112 Y HN 0.694 nan 8.280 nan 0.000 0.454 113 K N 0.222 120.674 120.400 0.087 0.000 2.433 113 K HA 0.814 5.134 4.320 -0.000 0.000 0.252 113 K C -0.974 175.553 176.600 -0.122 0.000 1.015 113 K CA -0.556 55.616 56.287 -0.191 0.000 0.860 113 K CB 2.271 34.568 32.500 -0.339 0.000 1.359 113 K HN 0.521 nan 8.250 nan 0.000 0.452 119 T N -0.470 113.985 114.554 -0.166 0.000 2.921 119 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 119 T C -1.653 172.906 174.700 -0.236 0.000 1.013 119 T CA -0.476 61.573 62.100 -0.084 0.000 0.990 119 T CB 0.767 69.604 68.868 -0.053 0.000 1.023 119 T HN 0.103 nan 8.240 nan 0.000 0.447 120 Y N 2.595 122.899 120.300 0.007 0.000 2.485 120 Y HA 0.704 5.254 4.550 -0.001 0.000 0.345 120 Y C 0.155 176.059 175.900 0.008 0.000 0.998 120 Y CA -1.518 56.599 58.100 0.029 0.000 1.059 120 Y CB 1.768 40.247 38.460 0.032 0.000 1.234 120 Y HN 0.608 nan 8.280 nan 0.000 0.461 121 I N 3.053 123.729 120.570 0.177 0.000 2.362 121 I HA 0.474 4.643 4.170 -0.000 0.000 0.289 121 I C -1.036 175.244 176.117 0.271 0.000 0.994 121 I CA -0.836 60.519 61.300 0.091 0.000 1.158 121 I CB 1.334 39.196 38.000 -0.230 0.000 1.315 121 I HN 0.244 nan 8.210 nan 0.000 0.451 122 V N 7.447 127.503 119.914 0.236 0.000 2.604 122 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 122 V C -0.731 175.567 176.094 0.340 0.000 1.043 122 V CA -0.589 61.837 62.300 0.211 0.000 0.888 122 V CB 1.777 33.661 31.823 0.101 0.000 0.995 122 V HN 0.611 nan 8.190 nan 0.000 0.429 123 F N 1.721 121.761 119.950 0.151 0.000 2.665 123 F HA 0.990 5.517 4.527 -0.000 0.000 0.308 123 F C -0.165 175.703 175.800 0.113 0.000 1.112 123 F CA -0.069 58.010 58.000 0.131 0.000 0.972 123 F CB 1.554 40.656 39.000 0.171 0.000 1.295 123 F HN 0.941 nan 8.300 nan 0.000 0.440 124 G N 0.938 109.919 108.800 0.302 0.000 2.333 124 G HA2 0.282 4.242 3.960 -0.000 0.000 0.288 124 G HA3 0.282 4.242 3.960 -0.000 0.000 0.288 124 G C -2.007 172.985 174.900 0.153 0.000 1.286 124 G CA -1.061 44.156 45.100 0.194 0.000 0.865 124 G HN 0.705 nan 8.290 nan 0.000 0.506 125 E N 0.773 121.039 120.200 0.110 0.000 2.217 125 E HA 0.490 4.840 4.350 -0.000 0.000 0.279 125 E C 0.446 177.103 176.600 0.094 0.000 1.068 125 E CA 0.241 56.697 56.400 0.094 0.000 0.882 125 E CB 1.272 31.013 29.700 0.069 0.000 1.039 125 E HN 0.829 nan 8.360 nan 0.000 0.418 126 A N 4.642 127.532 122.820 0.116 0.000 2.310 126 A HA 0.452 4.772 4.320 -0.000 0.000 0.299 126 A C -0.061 177.578 177.584 0.092 0.000 1.147 126 A CA -0.550 51.574 52.037 0.145 0.000 0.818 126 A CB 0.752 19.902 19.000 0.251 0.000 1.096 126 A HN 0.310 nan 8.150 nan 0.000 0.495 127 K N 2.686 123.115 120.400 0.049 0.000 2.507 127 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 127 K C -1.194 175.347 176.600 -0.099 0.000 0.943 127 K CA -0.141 56.137 56.287 -0.015 0.000 0.808 127 K CB 1.810 34.306 32.500 -0.006 0.000 1.142 127 K HN 0.686 nan 8.250 nan 0.000 0.426 128 I N 2.026 122.493 120.570 -0.170 0.000 2.342 128 I HA 0.184 4.353 4.170 -0.000 0.000 0.291 128 I C 0.491 176.489 176.117 -0.198 0.000 1.010 128 I CA -0.415 60.695 61.300 -0.316 0.000 1.308 128 I CB 0.986 38.736 38.000 -0.417 0.000 1.400 128 I HN 0.517 nan 8.210 nan 0.000 0.488 129 E N 5.434 125.522 120.200 -0.186 0.000 2.187 129 E HA 0.205 4.555 4.350 -0.000 0.000 0.268 129 E C -0.925 175.614 176.600 -0.102 0.000 0.896 129 E CA -0.657 55.678 56.400 -0.109 0.000 0.766 129 E CB 1.824 31.482 29.700 -0.071 0.000 1.142 129 E HN 0.557 nan 8.360 nan 0.000 0.408 130 D N 3.149 123.505 120.400 -0.074 0.000 2.348 130 D HA 0.303 4.942 4.640 -0.000 0.000 0.272 130 D C -0.808 175.468 176.300 -0.040 0.000 1.237 130 D CA -0.151 53.815 54.000 -0.057 0.000 1.042 130 D CB 0.617 41.391 40.800 -0.044 0.000 1.117 130 D HN 0.381 nan 8.370 nan 0.000 0.548 131 L N 0.687 121.893 121.223 -0.028 0.000 2.737 131 L HA 0.238 4.578 4.340 -0.000 0.000 0.261 131 L C -1.102 175.760 176.870 -0.013 0.000 0.949 131 L CA -0.317 54.512 54.840 -0.018 0.000 0.952 131 L CB 1.195 43.246 42.059 -0.013 0.000 1.337 131 L HN 0.628 nan 8.230 nan 0.000 0.430 132 S N 0.000 115.693 115.700 -0.012 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 132 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517