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 2p3f_1_L DATA FIRST_RESID 88 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 88 L HA 0.000 nan 4.340 nan 0.000 0.249 88 L C 0.000 176.871 176.870 0.002 0.000 1.165 88 L CA 0.000 54.844 54.840 0.007 0.000 0.813 88 L CB 0.000 42.061 42.059 0.004 0.000 0.961 89 c N 0.569 119.170 118.600 0.003 0.000 2.453 89 c HA -0.074 4.496 4.570 0.000 0.000 0.277 89 c C 2.377 176.459 174.090 -0.014 0.000 1.262 89 c CA 1.253 57.575 56.329 -0.011 0.000 1.718 89 c CB -0.342 42.158 42.510 -0.016 0.000 2.031 89 c HN 0.927 nan 8.230 nan 0.000 0.480 90 S N 0.778 116.475 115.700 -0.005 0.000 2.559 90 S HA -0.105 4.365 4.470 0.000 0.000 0.250 90 S C 1.527 176.123 174.600 -0.007 0.000 0.977 90 S CA 0.431 58.628 58.200 -0.005 0.000 0.958 90 S CB -0.431 62.769 63.200 0.000 0.000 0.751 90 S HN 0.485 nan 8.310 nan 0.000 0.534 91 L N 1.271 122.489 121.223 -0.009 0.000 2.013 91 L HA 0.087 4.427 4.340 0.000 0.000 0.204 91 L C 0.024 176.886 176.870 -0.013 0.000 1.081 91 L CA 1.909 56.743 54.840 -0.009 0.000 0.751 91 L CB -0.372 41.682 42.059 -0.008 0.000 0.901 91 L HN 0.123 nan 8.230 nan 0.000 0.440 92 D N -0.143 120.247 120.400 -0.018 0.000 2.992 92 D HA 0.127 4.767 4.640 0.000 0.000 0.372 92 D C -0.171 176.110 176.300 -0.032 0.000 1.374 92 D CA -0.046 53.941 54.000 -0.023 0.000 0.769 92 D CB -0.056 40.730 40.800 -0.022 0.000 1.215 92 D HN 0.240 nan 8.370 nan 0.000 0.473 93 N N 0.970 119.650 118.700 -0.034 0.000 2.782 93 N HA -0.190 4.550 4.740 0.000 0.000 0.251 93 N C 0.777 176.255 175.510 -0.052 0.000 1.101 93 N CA 1.394 54.414 53.050 -0.050 0.000 0.764 93 N CB -1.126 37.325 38.487 -0.060 0.000 1.122 93 N HN 0.452 nan 8.380 nan 0.000 0.561 94 G N 0.630 109.408 108.800 -0.035 0.000 2.323 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.292 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.292 94 G C 0.324 175.204 174.900 -0.033 0.000 1.040 94 G CA 0.539 45.622 45.100 -0.029 0.000 0.942 94 G HN 0.714 nan 8.290 nan 0.000 0.506 95 D N -2.658 117.722 120.400 -0.034 0.000 3.061 95 D HA -0.256 4.384 4.640 0.000 0.000 0.220 95 D C 1.056 177.328 176.300 -0.046 0.000 1.184 95 D CA 1.487 55.466 54.000 -0.035 0.000 0.922 95 D CB -1.681 39.104 40.800 -0.025 0.000 1.119 95 D HN 0.699 nan 8.370 nan 0.000 0.400 96 c N 1.281 119.846 118.600 -0.058 0.000 2.637 96 c HA 0.029 4.599 4.570 0.000 0.000 0.418 96 c C 1.869 175.899 174.090 -0.101 0.000 1.319 96 c CA -0.590 55.693 56.329 -0.076 0.000 1.949 96 c CB 0.764 43.219 42.510 -0.091 0.000 2.639 96 c HN 0.203 nan 8.230 nan 0.000 0.594 97 D N 0.461 120.790 120.400 -0.118 0.000 2.183 97 D HA -0.027 4.613 4.640 0.000 0.000 0.203 97 D C 1.444 177.610 176.300 -0.222 0.000 0.969 97 D CA 1.288 55.200 54.000 -0.147 0.000 0.842 97 D CB 0.290 41.005 40.800 -0.143 0.000 0.957 97 D HN 0.718 nan 8.370 nan 0.000 0.484 98 Q N -1.049 118.576 119.800 -0.292 0.000 3.079 98 Q HA 0.264 4.604 4.340 0.000 0.000 0.206 98 Q C -0.489 175.295 176.000 -0.358 0.000 1.168 98 Q CA -0.763 54.760 55.803 -0.467 0.000 0.338 98 Q CB 0.259 28.512 28.738 -0.807 0.000 5.762 98 Q HN -0.053 nan 8.270 nan 0.000 0.302 99 F N 1.692 121.567 119.950 -0.125 0.000 2.519 99 F HA 0.050 4.577 4.527 0.000 0.000 0.381 99 F C 0.406 175.952 175.800 -0.423 0.000 1.076 99 F CA -0.723 57.157 58.000 -0.199 0.000 1.095 99 F CB -0.333 38.689 39.000 0.037 0.000 1.046 99 F HN 0.211 nan 8.300 nan 0.000 0.559 100 c N 5.398 123.766 118.600 -0.387 0.000 2.365 100 c HA 0.740 5.310 4.570 0.000 0.000 0.351 100 c C -0.030 173.618 174.090 -0.737 0.000 1.240 100 c CA -0.284 55.815 56.329 -0.383 0.000 2.062 100 c CB -0.371 42.027 42.510 -0.186 0.000 2.387 100 c HN 0.926 nan 8.230 nan 0.000 0.537 101 H N 0.866 119.964 119.070 0.048 0.000 2.960 101 H HA 0.503 5.059 4.556 0.000 0.000 0.323 101 H C -1.390 173.951 175.328 0.021 0.000 1.326 101 H CA -0.693 55.374 56.048 0.032 0.000 1.124 101 H CB 1.195 30.976 29.762 0.031 0.000 1.853 101 H HN 0.608 nan 8.280 nan 0.000 0.536 102 E N 0.639 120.943 120.200 0.173 0.000 2.199 102 E HA 0.354 4.704 4.350 0.000 0.000 0.265 102 E C -1.225 175.415 176.600 0.067 0.000 0.882 102 E CA -0.632 55.821 56.400 0.088 0.000 0.759 102 E CB 2.329 32.065 29.700 0.059 0.000 1.148 102 E HN 0.291 nan 8.360 nan 0.000 0.412 103 E N 2.095 122.325 120.200 0.051 0.000 2.218 103 E HA 0.159 4.509 4.350 0.000 0.000 0.263 103 E C -1.308 175.306 176.600 0.025 0.000 0.879 103 E CA -0.503 55.918 56.400 0.034 0.000 0.762 103 E CB 1.013 30.734 29.700 0.035 0.000 1.166 103 E HN 0.376 nan 8.360 nan 0.000 0.415 104 Q N 3.703 123.514 119.800 0.018 0.000 2.426 104 Q HA -0.307 4.033 4.340 0.000 0.000 0.359 104 Q C -0.544 175.464 176.000 0.015 0.000 1.381 104 Q CA 0.636 56.448 55.803 0.014 0.000 1.060 104 Q CB -1.380 27.365 28.738 0.011 0.000 1.253 104 Q HN 0.704 nan 8.270 nan 0.000 0.363 105 N N -1.878 116.831 118.700 0.016 0.000 2.708 105 N HA -0.183 4.557 4.740 0.000 0.000 0.249 105 N C -0.744 174.775 175.510 0.016 0.000 1.097 105 N CA 1.484 54.543 53.050 0.015 0.000 0.710 105 N CB -0.868 37.626 38.487 0.011 0.000 1.032 105 N HN 0.478 nan 8.380 nan 0.000 0.551 106 S N -0.209 115.504 115.700 0.021 0.000 2.571 106 S HA 0.474 4.944 4.470 0.000 0.000 0.284 106 S C -0.172 174.445 174.600 0.029 0.000 1.128 106 S CA -0.644 57.568 58.200 0.020 0.000 0.970 106 S CB 2.101 65.312 63.200 0.019 0.000 1.039 106 S HN 0.292 nan 8.310 nan 0.000 0.485 107 V N 5.749 125.677 119.914 0.023 0.000 2.715 107 V HA 0.760 4.880 4.120 0.000 0.000 0.299 107 V C -0.307 175.807 176.094 0.032 0.000 1.054 107 V CA 0.218 62.533 62.300 0.025 0.000 1.077 107 V CB 1.093 32.919 31.823 0.005 0.000 0.972 107 V HN 0.889 nan 8.190 nan 0.000 0.484 108 V N 5.301 125.246 119.914 0.052 0.000 2.524 108 V HA 0.567 4.687 4.120 0.000 0.000 0.297 108 V C 0.040 176.173 176.094 0.064 0.000 1.035 108 V CA -0.655 61.681 62.300 0.061 0.000 0.867 108 V CB 0.322 32.193 31.823 0.080 0.000 1.004 108 V HN 1.145 nan 8.190 nan 0.000 0.426 109 c N 4.473 123.092 118.600 0.032 0.000 2.639 109 c HA 0.883 5.453 4.570 0.000 0.000 0.360 109 c C 1.065 175.198 174.090 0.072 0.000 1.351 109 c CA 0.503 56.840 56.329 0.015 0.000 2.408 109 c CB 0.598 43.099 42.510 -0.014 0.000 2.517 109 c HN 1.243 nan 8.230 nan 0.000 0.696 110 S N -1.098 114.649 115.700 0.079 0.000 2.661 110 S HA 0.753 5.223 4.470 0.000 0.000 0.268 110 S C -1.301 173.330 174.600 0.052 0.000 1.162 110 S CA -0.750 57.544 58.200 0.156 0.000 0.817 110 S CB 0.671 64.075 63.200 0.341 0.000 1.141 110 S HN 0.893 nan 8.310 nan 0.000 0.477 111 c N 0.362 119.033 118.600 0.120 0.000 3.323 111 c HA 0.960 5.530 4.570 0.000 0.000 0.324 111 c C 0.509 174.662 174.090 0.104 0.000 1.428 111 c CA -0.748 55.498 56.329 -0.138 0.000 1.368 111 c CB 0.959 43.417 42.510 -0.086 0.000 1.731 111 c HN 1.246 nan 8.230 nan 0.000 0.455 112 A N 0.638 123.400 122.820 -0.095 0.000 2.351 112 A HA 0.573 4.893 4.320 0.000 0.000 0.257 112 A C 0.241 178.041 177.584 0.358 0.000 1.087 112 A CA -0.123 52.057 52.037 0.237 0.000 0.798 112 A CB 0.096 19.163 19.000 0.112 0.000 1.033 112 A HN 0.861 nan 8.150 nan 0.000 0.488 113 R N -0.149 120.521 120.500 0.284 0.000 2.619 113 R HA 0.244 4.584 4.340 0.000 0.000 0.268 113 R C 1.404 177.824 176.300 0.200 0.000 0.990 113 R CA 1.792 58.012 56.100 0.201 0.000 1.092 113 R CB 0.019 30.401 30.300 0.138 0.000 0.935 113 R HN 1.503 nan 8.270 nan 0.000 0.415 114 G N 0.975 109.821 108.800 0.076 0.000 2.284 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 114 G C -0.493 174.224 174.900 -0.306 0.000 1.009 114 G CA -0.390 44.633 45.100 -0.128 0.000 0.625 114 G HN 0.526 nan 8.290 nan 0.000 0.501 115 Y N 0.242 120.547 120.300 0.010 0.000 2.596 115 Y HA 0.801 5.351 4.550 0.000 0.000 0.326 115 Y C 0.725 176.629 175.900 0.006 0.000 1.167 115 Y CA -0.029 58.069 58.100 -0.005 0.000 1.246 115 Y CB 2.141 40.586 38.460 -0.025 0.000 1.347 115 Y HN 0.106 nan 8.280 nan 0.000 0.515 116 T N 1.049 115.702 114.554 0.165 0.000 3.012 116 T HA 0.327 4.677 4.350 0.000 0.000 0.330 116 T C -1.643 173.107 174.700 0.083 0.000 1.321 116 T CA -0.739 61.419 62.100 0.097 0.000 1.067 116 T CB 0.694 69.595 68.868 0.055 0.000 1.235 116 T HN 0.536 nan 8.240 nan 0.000 0.479 117 L N 3.972 125.232 121.223 0.062 0.000 2.433 117 L HA 0.552 4.892 4.340 0.000 0.000 0.275 117 L C 1.204 178.092 176.870 0.030 0.000 1.128 117 L CA -0.413 54.451 54.840 0.040 0.000 0.875 117 L CB 0.439 42.518 42.059 0.035 0.000 1.171 117 L HN 0.938 nan 8.230 nan 0.000 0.463 118 A N 3.775 126.609 122.820 0.023 0.000 2.567 118 A HA -0.101 4.219 4.320 0.000 0.000 0.236 118 A C 1.075 178.667 177.584 0.013 0.000 1.088 118 A CA 0.135 52.182 52.037 0.016 0.000 0.776 118 A CB 0.101 19.107 19.000 0.009 0.000 1.033 118 A HN 0.855 nan 8.150 nan 0.000 0.513 119 D N 0.650 121.056 120.400 0.010 0.000 2.144 119 D HA -0.173 4.467 4.640 0.000 0.000 0.199 119 D C 1.530 177.834 176.300 0.007 0.000 0.984 119 D CA 1.699 55.704 54.000 0.009 0.000 0.834 119 D CB -0.275 40.529 40.800 0.007 0.000 0.955 119 D HN 0.784 nan 8.370 nan 0.000 0.465 120 N N 0.891 119.594 118.700 0.004 0.000 2.651 120 N HA -0.125 4.615 4.740 0.000 0.000 0.193 120 N C 1.425 176.936 175.510 0.001 0.000 1.149 120 N CA 1.442 54.492 53.050 0.001 0.000 0.933 120 N CB -0.600 37.885 38.487 -0.002 0.000 0.974 120 N HN 0.210 nan 8.380 nan 0.000 0.448 121 G N -0.232 108.571 108.800 0.004 0.000 2.205 121 G HA2 -0.363 3.597 3.960 0.000 0.000 0.269 121 G HA3 -0.363 3.597 3.960 0.000 0.000 0.269 121 G C 1.094 175.992 174.900 -0.003 0.000 0.977 121 G CA 1.058 46.161 45.100 0.006 0.000 0.652 121 G HN 0.450 nan 8.290 nan 0.000 0.539 122 K N -0.098 120.296 120.400 -0.011 0.000 2.273 122 K HA 0.614 4.934 4.320 0.000 0.000 0.206 122 K C 1.749 178.327 176.600 -0.036 0.000 1.072 122 K CA 1.077 57.350 56.287 -0.024 0.000 0.953 122 K CB -0.726 31.760 32.500 -0.023 0.000 1.043 122 K HN 0.736 nan 8.250 nan 0.000 0.477 123 A N 0.624 123.427 122.820 -0.027 0.000 2.240 123 A HA 0.471 4.791 4.320 0.000 0.000 0.292 123 A C -0.356 177.213 177.584 -0.024 0.000 1.121 123 A CA -0.345 51.672 52.037 -0.034 0.000 0.851 123 A CB 0.384 19.372 19.000 -0.020 0.000 1.167 123 A HN 0.361 nan 8.150 nan 0.000 0.503 124 c N 0.662 119.252 118.600 -0.017 0.000 2.396 124 c HA 0.551 5.121 4.570 0.000 0.000 0.321 124 c C -0.487 173.694 174.090 0.152 0.000 1.233 124 c CA -0.640 55.720 56.329 0.052 0.000 1.440 124 c CB 0.160 42.650 42.510 -0.034 0.000 2.110 124 c HN 0.539 nan 8.230 nan 0.000 0.473 125 I N 4.167 124.817 120.570 0.133 0.000 2.321 125 I HA 0.311 4.481 4.170 0.000 0.000 0.291 125 I C -2.315 173.835 176.117 0.055 0.000 0.998 125 I CA -2.847 58.503 61.300 0.083 0.000 1.227 125 I CB 0.917 38.938 38.000 0.035 0.000 1.368 125 I HN 0.248 nan 8.210 nan 0.000 0.466 126 P HA 0.046 nan 4.420 nan 0.000 0.267 126 P C 0.698 177.896 177.300 -0.170 0.000 1.209 126 P CA 0.199 63.130 63.100 -0.282 0.000 0.763 126 P CB 0.381 31.915 31.700 -0.277 0.000 0.816 127 T N 0.798 115.250 114.554 -0.171 0.000 3.287 127 T HA 0.524 4.874 4.350 0.000 0.000 0.253 127 T C 0.483 175.116 174.700 -0.112 0.000 0.975 127 T CA -0.469 61.574 62.100 -0.096 0.000 0.912 127 T CB -0.729 68.107 68.868 -0.054 0.000 1.071 127 T HN 0.440 nan 8.240 nan 0.000 0.578 128 G N 1.511 110.217 108.800 -0.157 0.000 2.601 128 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 128 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 128 G C -2.448 172.343 174.900 -0.180 0.000 1.456 128 G CA -1.086 43.931 45.100 -0.138 0.000 0.804 128 G HN -0.101 nan 8.290 nan 0.000 0.499 129 P HA 0.058 nan 4.420 nan 0.000 0.229 129 P C -0.425 176.471 177.300 -0.674 0.000 1.160 129 P CA 0.863 63.748 63.100 -0.359 0.000 0.777 129 P CB 0.238 31.771 31.700 -0.278 0.000 0.814 130 Y N 1.372 121.629 120.300 -0.072 0.000 2.535 130 Y HA 0.325 4.875 4.550 -0.000 0.000 0.351 130 Y C -2.068 173.779 175.900 -0.087 0.000 1.050 130 Y CA -2.116 55.950 58.100 -0.057 0.000 1.168 130 Y CB 0.924 39.364 38.460 -0.033 0.000 1.116 130 Y HN -0.016 nan 8.280 nan 0.000 0.654 131 P HA 0.152 nan 4.420 nan 0.000 0.275 131 P C 0.063 177.378 177.300 0.026 0.000 1.227 131 P CA -0.246 62.706 63.100 -0.246 0.000 0.781 131 P CB 1.026 32.322 31.700 -0.673 0.000 0.906 132 C N 0.337 119.713 119.300 0.127 0.000 2.657 132 C HA 0.593 5.053 4.460 0.000 0.000 0.420 132 C C 1.620 176.755 174.990 0.241 0.000 1.323 132 C CA 0.634 59.764 59.018 0.187 0.000 1.894 132 C CB -0.851 27.001 27.740 0.187 0.000 2.681 132 C HN 1.007 nan 8.230 nan 0.000 0.613 133 G N 2.068 110.960 108.800 0.153 0.000 2.234 133 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 133 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 133 G C -0.177 174.785 174.900 0.104 0.000 0.997 133 G CA 0.458 45.628 45.100 0.116 0.000 0.623 133 G HN 0.821 nan 8.290 nan 0.000 0.514 134 K N 1.478 121.957 120.400 0.132 0.000 2.159 134 K HA 0.666 4.986 4.320 0.000 0.000 0.266 134 K C 0.671 177.324 176.600 0.089 0.000 0.975 134 K CA -0.340 56.006 56.287 0.099 0.000 0.865 134 K CB 1.137 33.699 32.500 0.103 0.000 1.087 134 K HN 0.484 nan 8.250 nan 0.000 0.446 135 Q N 0.163 120.003 119.800 0.066 0.000 2.407 135 Q HA 0.247 4.587 4.340 0.000 0.000 0.214 135 Q C 0.331 176.379 176.000 0.080 0.000 1.043 135 Q CA -0.289 55.554 55.803 0.066 0.000 0.983 135 Q CB 0.640 29.405 28.738 0.045 0.000 1.211 135 Q HN 0.776 nan 8.270 nan 0.000 0.564 136 T N -2.021 112.586 114.554 0.088 0.000 2.910 136 T HA 0.526 4.876 4.350 0.000 0.000 0.279 136 T C 0.204 174.943 174.700 0.065 0.000 0.989 136 T CA -0.594 61.571 62.100 0.107 0.000 0.968 136 T CB 1.232 70.190 68.868 0.151 0.000 1.135 136 T HN 0.569 nan 8.240 nan 0.000 0.562 137 L N -1.334 119.926 121.223 0.062 0.000 1.734 137 L HA 0.021 4.361 4.340 0.000 0.000 0.494 137 L C -0.405 176.483 176.870 0.031 0.000 0.757 137 L CA 1.915 56.779 54.840 0.039 0.000 2.559 137 L CB -1.689 40.388 42.059 0.029 0.000 1.071 137 L HN 1.118 nan 8.230 nan 0.000 0.587 138 E N 0.000 120.222 120.200 0.036 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.404 56.400 0.007 0.000 0.976 138 E CB 0.000 29.701 29.700 0.001 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440