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 2p16_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDc DQFCHEEQNS VVcSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.601 176.600 0.002 0.000 0.988 87 K CA 0.000 56.288 56.287 0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 0.001 0.000 1.064 88 L N 0.732 121.958 121.223 0.005 0.000 4.839 88 L HA -0.486 3.854 4.340 -0.000 0.000 0.053 88 L C 1.705 178.580 176.870 0.008 0.000 2.981 88 L CA 2.526 57.371 54.840 0.008 0.000 1.636 88 L CB -2.066 39.999 42.059 0.009 0.000 2.822 88 L HN 0.465 nan 8.230 nan 0.000 0.841 89 C N -0.592 118.713 119.300 0.008 0.000 2.422 89 C HA -0.077 4.383 4.460 -0.000 0.000 0.286 89 C C 2.514 177.505 174.990 0.002 0.000 1.412 89 C CA 1.077 60.099 59.018 0.007 0.000 1.786 89 C CB -1.211 26.529 27.740 -0.001 0.000 1.835 89 C HN 0.653 nan 8.230 nan 0.000 0.533 90 S N -0.078 115.621 115.700 -0.002 0.000 2.562 90 S HA 0.097 4.567 4.470 -0.000 0.000 0.221 90 S C 0.379 174.979 174.600 -0.000 0.000 0.975 90 S CA 0.128 58.327 58.200 -0.003 0.000 0.918 90 S CB -0.129 63.068 63.200 -0.005 0.000 0.772 90 S HN 0.512 nan 8.310 nan 0.000 0.531 91 L N 2.963 124.187 121.223 0.002 0.000 2.314 91 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 91 L C -0.366 176.505 176.870 0.003 0.000 1.068 91 L CA 0.010 54.851 54.840 0.002 0.000 0.894 91 L CB -0.290 41.771 42.059 0.003 0.000 1.275 91 L HN -0.009 nan 8.230 nan 0.000 0.432 92 D N 3.297 123.698 120.400 0.002 0.000 2.697 92 D HA -0.302 4.338 4.640 -0.000 0.000 0.235 92 D C 0.738 177.040 176.300 0.003 0.000 1.167 92 D CA 1.336 55.336 54.000 0.001 0.000 0.656 92 D CB -1.003 39.797 40.800 -0.000 0.000 1.025 92 D HN 0.899 nan 8.370 nan 0.000 0.419 93 N N -0.382 118.321 118.700 0.005 0.000 2.693 93 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 93 N C 0.954 176.474 175.510 0.015 0.000 1.119 93 N CA 2.405 55.461 53.050 0.011 0.000 0.717 93 N CB -1.222 37.270 38.487 0.009 0.000 1.071 93 N HN 1.227 nan 8.380 nan 0.000 0.555 94 G N -0.163 108.644 108.800 0.013 0.000 2.258 94 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.274 94 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.274 94 G C 0.458 175.365 174.900 0.013 0.000 1.021 94 G CA 1.013 46.122 45.100 0.015 0.000 0.798 94 G HN 0.892 nan 8.290 nan 0.000 0.507 95 D N -3.033 117.371 120.400 0.006 0.000 3.046 95 D HA -0.208 4.432 4.640 -0.000 0.000 0.210 95 D C 0.971 177.270 176.300 -0.002 0.000 1.124 95 D CA 1.355 55.355 54.000 0.001 0.000 0.986 95 D CB -1.697 39.105 40.800 0.003 0.000 1.118 95 D HN 0.868 nan 8.370 nan 0.000 0.416 96 c N 0.013 118.614 118.600 0.002 0.000 2.604 96 c HA 0.241 4.811 4.570 -0.000 0.000 0.396 96 c C 1.950 176.019 174.090 -0.035 0.000 1.282 96 c CA -0.692 55.633 56.329 -0.006 0.000 2.292 96 c CB 0.918 43.440 42.510 0.019 0.000 2.633 96 c HN 0.220 nan 8.230 nan 0.000 0.620 97 D N -0.543 119.817 120.400 -0.066 0.000 2.162 97 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 97 D C 1.568 177.773 176.300 -0.158 0.000 0.967 97 D CA 1.404 55.342 54.000 -0.104 0.000 0.840 97 D CB 0.323 41.048 40.800 -0.124 0.000 0.972 97 D HN 0.710 nan 8.370 nan 0.000 0.482 98 Q N -1.327 118.353 119.800 -0.200 0.000 2.964 98 Q HA 0.228 4.568 4.340 -0.000 0.000 0.209 98 Q C -0.315 175.625 176.000 -0.099 0.000 1.114 98 Q CA -0.714 54.908 55.803 -0.301 0.000 0.368 98 Q CB 0.131 28.452 28.738 -0.694 0.000 5.277 98 Q HN -0.040 nan 8.270 nan 0.000 0.295 99 F N 1.184 121.126 119.950 -0.014 0.000 2.553 99 F HA 0.175 4.702 4.527 0.000 0.000 0.356 99 F C 0.322 176.170 175.800 0.081 0.000 1.142 99 F CA -1.001 57.028 58.000 0.048 0.000 1.322 99 F CB 0.279 39.335 39.000 0.094 0.000 1.126 99 F HN 0.239 nan 8.300 nan 0.000 0.599 100 C N 3.361 122.847 119.300 0.310 0.000 2.481 100 C HA 0.696 5.156 4.460 -0.000 0.000 0.324 100 C C -0.692 174.401 174.990 0.172 0.000 1.170 100 C CA -0.350 58.791 59.018 0.205 0.000 1.361 100 C CB -0.035 27.763 27.740 0.095 0.000 1.977 100 C HN 0.857 nan 8.230 nan 0.000 0.459 101 H N 1.488 120.584 119.070 0.044 0.000 2.834 101 H HA 0.588 5.144 4.556 -0.000 0.000 0.369 101 H C -0.849 174.488 175.328 0.016 0.000 1.174 101 H CA -0.417 55.643 56.048 0.021 0.000 1.165 101 H CB 1.461 31.233 29.762 0.017 0.000 1.820 101 H HN 0.631 nan 8.280 nan 0.000 0.558 102 E N 1.455 121.723 120.200 0.114 0.000 2.182 102 E HA 0.277 4.627 4.350 -0.000 0.000 0.258 102 E C -0.983 175.659 176.600 0.070 0.000 0.879 102 E CA -0.541 55.898 56.400 0.066 0.000 0.754 102 E CB 1.778 31.492 29.700 0.024 0.000 1.162 102 E HN 0.466 nan 8.360 nan 0.000 0.419 103 E N 2.652 122.889 120.200 0.062 0.000 2.210 103 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 103 E C -0.399 176.219 176.600 0.030 0.000 0.883 103 E CA -0.822 55.606 56.400 0.046 0.000 0.761 103 E CB 1.555 31.281 29.700 0.043 0.000 1.156 103 E HN 0.283 nan 8.360 nan 0.000 0.412 104 Q N 2.010 121.823 119.800 0.022 0.000 2.481 104 Q HA -0.280 4.060 4.340 -0.000 0.000 0.272 104 Q C -0.343 175.666 176.000 0.015 0.000 1.157 104 Q CA 1.050 56.862 55.803 0.016 0.000 0.935 104 Q CB -1.762 26.984 28.738 0.014 0.000 1.338 104 Q HN 0.911 nan 8.270 nan 0.000 0.494 105 N N -1.366 117.344 118.700 0.016 0.000 2.741 105 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 105 N C -1.354 174.166 175.510 0.016 0.000 1.115 105 N CA 1.308 54.366 53.050 0.014 0.000 0.724 105 N CB -0.445 38.048 38.487 0.010 0.000 1.090 105 N HN 0.394 nan 8.380 nan 0.000 0.558 106 S N -1.205 114.508 115.700 0.022 0.000 2.570 106 S HA 0.573 5.043 4.470 -0.000 0.000 0.286 106 S C -0.282 174.338 174.600 0.033 0.000 1.099 106 S CA -0.719 57.494 58.200 0.023 0.000 0.913 106 S CB 2.363 65.575 63.200 0.020 0.000 1.085 106 S HN 0.107 nan 8.310 nan 0.000 0.480 107 V N 2.754 122.687 119.914 0.032 0.000 2.521 107 V HA 0.246 4.366 4.120 -0.000 0.000 0.286 107 V C -0.342 175.783 176.094 0.051 0.000 1.034 107 V CA 0.045 62.371 62.300 0.043 0.000 1.045 107 V CB 0.773 32.617 31.823 0.034 0.000 0.974 107 V HN 0.639 nan 8.190 nan 0.000 0.480 108 V N 5.000 124.961 119.914 0.078 0.000 2.531 108 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 108 V C -0.098 176.054 176.094 0.098 0.000 1.034 108 V CA -0.555 61.787 62.300 0.071 0.000 0.865 108 V CB 1.698 33.557 31.823 0.060 0.000 0.995 108 V HN 1.004 nan 8.190 nan 0.000 0.424 109 c N 3.504 122.145 118.600 0.069 0.000 2.365 109 c HA 0.945 5.515 4.570 -0.000 0.000 0.349 109 c C 0.672 174.807 174.090 0.074 0.000 1.191 109 c CA -0.480 55.899 56.329 0.084 0.000 2.114 109 c CB 1.139 43.675 42.510 0.043 0.000 2.367 109 c HN 1.015 nan 8.230 nan 0.000 0.530 110 S N -0.174 115.600 115.700 0.123 0.000 2.705 110 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 110 S C -1.105 173.526 174.600 0.051 0.000 1.174 110 S CA -0.623 57.658 58.200 0.135 0.000 0.823 110 S CB 0.830 64.151 63.200 0.201 0.000 1.162 110 S HN 0.872 nan 8.310 nan 0.000 0.487 111 C N 0.525 119.842 119.300 0.028 0.000 3.080 111 C HA 0.962 5.422 4.460 -0.000 0.000 0.307 111 C C 0.901 175.820 174.990 -0.119 0.000 1.311 111 C CA -0.622 58.232 59.018 -0.274 0.000 1.533 111 C CB 0.937 28.598 27.740 -0.133 0.000 1.970 111 C HN 1.247 nan 8.230 nan 0.000 0.467 112 A N 1.027 123.644 122.820 -0.337 0.000 2.366 112 A HA 0.488 4.808 4.320 -0.000 0.000 0.250 112 A C 0.272 177.998 177.584 0.237 0.000 1.099 112 A CA -0.131 51.953 52.037 0.077 0.000 0.794 112 A CB 0.144 19.143 19.000 -0.001 0.000 1.056 112 A HN 0.874 nan 8.150 nan 0.000 0.499 113 R N -0.294 120.344 120.500 0.230 0.000 2.489 113 R HA 0.374 4.714 4.340 -0.000 0.000 0.287 113 R C 1.064 177.466 176.300 0.170 0.000 1.053 113 R CA 0.992 57.196 56.100 0.173 0.000 1.036 113 R CB 0.077 30.451 30.300 0.124 0.000 0.966 113 R HN 1.487 nan 8.270 nan 0.000 0.432 114 G N 1.459 110.313 108.800 0.090 0.000 2.195 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 114 G C -0.577 174.212 174.900 -0.185 0.000 0.990 114 G CA -0.475 44.594 45.100 -0.052 0.000 0.639 114 G HN 0.556 nan 8.290 nan 0.000 0.514 115 Y N 0.448 120.742 120.300 -0.010 0.000 2.485 115 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 115 Y C 0.380 176.268 175.900 -0.018 0.000 0.998 115 Y CA -0.551 57.533 58.100 -0.027 0.000 1.059 115 Y CB 2.467 40.892 38.460 -0.059 0.000 1.234 115 Y HN 0.036 nan 8.280 nan 0.000 0.461 116 T N 4.405 119.042 114.554 0.138 0.000 2.824 116 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 116 T C -0.664 174.077 174.700 0.068 0.000 0.993 116 T CA -0.863 61.283 62.100 0.077 0.000 0.967 116 T CB 0.521 69.413 68.868 0.039 0.000 0.960 116 T HN 0.572 nan 8.240 nan 0.000 0.441 117 L N 1.722 122.971 121.223 0.045 0.000 2.426 117 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 117 L C 0.648 177.531 176.870 0.021 0.000 1.169 117 L CA -0.886 53.969 54.840 0.025 0.000 0.836 117 L CB -0.002 42.066 42.059 0.015 0.000 1.112 117 L HN 0.660 nan 8.230 nan 0.000 0.465 118 A N 2.496 125.326 122.820 0.016 0.000 2.409 118 A HA 0.069 4.389 4.320 -0.000 0.000 0.246 118 A C 0.890 178.480 177.584 0.009 0.000 1.099 118 A CA 0.140 52.184 52.037 0.012 0.000 0.789 118 A CB 0.020 19.026 19.000 0.009 0.000 1.053 118 A HN 0.941 nan 8.150 nan 0.000 0.503 119 D N 0.261 120.666 120.400 0.007 0.000 2.178 119 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 119 D C 1.398 177.701 176.300 0.005 0.000 0.980 119 D CA 1.803 55.806 54.000 0.006 0.000 0.842 119 D CB -0.291 40.511 40.800 0.004 0.000 0.948 119 D HN 0.737 nan 8.370 nan 0.000 0.472 120 N N 0.185 118.888 118.700 0.005 0.000 2.571 120 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 120 N C 1.397 176.910 175.510 0.005 0.000 1.154 120 N CA 1.072 54.124 53.050 0.004 0.000 0.907 120 N CB -0.482 38.007 38.487 0.003 0.000 0.977 120 N HN 0.143 nan 8.380 nan 0.000 0.449 121 G N -0.353 108.451 108.800 0.006 0.000 2.168 121 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 121 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 121 G C 0.701 175.606 174.900 0.007 0.000 0.997 121 G CA 1.004 46.109 45.100 0.008 0.000 0.708 121 G HN 0.554 nan 8.290 nan 0.000 0.520 122 K N -0.709 119.692 120.400 0.002 0.000 2.494 122 K HA 0.556 4.876 4.320 -0.000 0.000 0.201 122 K C 1.513 178.102 176.600 -0.018 0.000 1.338 122 K CA 0.357 56.642 56.287 -0.004 0.000 0.935 122 K CB 0.382 32.881 32.500 -0.002 0.000 1.514 122 K HN 0.525 nan 8.250 nan 0.000 0.490 123 A N 1.276 124.088 122.820 -0.014 0.000 2.366 123 A HA 0.338 4.658 4.320 -0.000 0.000 0.249 123 A C -0.213 177.359 177.584 -0.019 0.000 1.084 123 A CA -0.182 51.842 52.037 -0.021 0.000 0.794 123 A CB 0.225 19.221 19.000 -0.007 0.000 1.034 123 A HN 0.415 nan 8.150 nan 0.000 0.491 124 C N 1.181 120.464 119.300 -0.028 0.000 2.379 124 C HA 0.616 5.075 4.460 -0.000 0.000 0.323 124 C C -0.044 175.034 174.990 0.147 0.000 1.262 124 C CA -0.345 58.680 59.018 0.013 0.000 1.581 124 C CB -0.314 27.319 27.740 -0.178 0.000 2.221 124 C HN 0.633 nan 8.230 nan 0.000 0.497 125 I N 5.739 126.418 120.570 0.182 0.000 2.378 125 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 125 I C -2.075 174.090 176.117 0.081 0.000 0.992 125 I CA -1.838 59.540 61.300 0.129 0.000 1.154 125 I CB 1.863 39.891 38.000 0.047 0.000 1.315 125 I HN 0.394 nan 8.210 nan 0.000 0.448 126 P HA 0.059 nan 4.420 nan 0.000 0.271 126 P C 0.486 177.654 177.300 -0.219 0.000 1.216 126 P CA -0.093 62.773 63.100 -0.389 0.000 0.771 126 P CB 1.123 32.611 31.700 -0.353 0.000 0.864 127 T N -0.408 114.006 114.554 -0.233 0.000 3.044 127 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 127 T C 0.906 175.538 174.700 -0.113 0.000 1.081 127 T CA 0.235 62.258 62.100 -0.128 0.000 1.040 127 T CB -0.166 68.648 68.868 -0.090 0.000 0.962 127 T HN 0.481 nan 8.240 nan 0.000 0.506 128 G N 1.441 110.154 108.800 -0.145 0.000 3.042 128 G HA2 0.595 4.555 3.960 -0.000 0.000 0.278 128 G HA3 0.595 4.555 3.960 -0.000 0.000 0.278 128 G C -1.926 172.890 174.900 -0.140 0.000 1.371 128 G CA -1.347 43.692 45.100 -0.102 0.000 1.009 128 G HN -0.023 nan 8.290 nan 0.000 0.523 129 P HA 0.067 nan 4.420 nan 0.000 0.231 129 P C -0.719 176.226 177.300 -0.591 0.000 1.168 129 P CA 0.788 63.689 63.100 -0.331 0.000 0.779 129 P CB 0.287 31.814 31.700 -0.289 0.000 0.844 130 Y N 1.693 121.956 120.300 -0.061 0.000 2.511 130 Y HA 0.327 4.877 4.550 -0.000 0.000 0.356 130 Y C -1.913 173.943 175.900 -0.072 0.000 1.002 130 Y CA -2.574 55.496 58.100 -0.050 0.000 1.127 130 Y CB 0.310 38.752 38.460 -0.030 0.000 1.137 130 Y HN 0.002 nan 8.280 nan 0.000 0.652 131 P HA 0.100 nan 4.420 nan 0.000 0.271 131 P C 0.247 177.564 177.300 0.027 0.000 1.218 131 P CA -0.226 62.781 63.100 -0.154 0.000 0.780 131 P CB 1.047 32.490 31.700 -0.428 0.000 0.901 132 C N -0.263 119.091 119.300 0.089 0.000 2.703 132 C HA 0.530 4.990 4.460 -0.000 0.000 0.411 132 C C 1.694 176.807 174.990 0.205 0.000 1.290 132 C CA 0.474 59.585 59.018 0.156 0.000 2.054 132 C CB -0.960 26.881 27.740 0.168 0.000 2.732 132 C HN 1.025 nan 8.230 nan 0.000 0.650 133 G N 1.581 110.461 108.800 0.133 0.000 2.189 133 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.267 133 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.267 133 G C -0.092 174.867 174.900 0.099 0.000 0.975 133 G CA 0.612 45.775 45.100 0.105 0.000 0.644 133 G HN 0.864 nan 8.290 nan 0.000 0.537 134 K N 0.999 121.467 120.400 0.114 0.000 2.235 134 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 134 K C 0.639 177.288 176.600 0.081 0.000 0.980 134 K CA -0.458 55.883 56.287 0.091 0.000 0.849 134 K CB 1.302 33.854 32.500 0.087 0.000 1.098 134 K HN 0.523 nan 8.250 nan 0.000 0.445 135 Q N 0.902 120.738 119.800 0.061 0.000 2.364 135 Q HA 0.042 4.382 4.340 -0.000 0.000 0.267 135 Q C 0.082 176.125 176.000 0.070 0.000 0.999 135 Q CA 0.316 56.154 55.803 0.059 0.000 0.886 135 Q CB 0.290 29.053 28.738 0.041 0.000 1.243 135 Q HN 0.511 nan 8.270 nan 0.000 0.415 136 T N 0.860 115.470 114.554 0.094 0.000 2.863 136 T HA 0.466 4.816 4.350 -0.000 0.000 0.299 136 T C -0.227 174.520 174.700 0.079 0.000 0.973 136 T CA -0.555 61.620 62.100 0.125 0.000 0.994 136 T CB -0.236 68.764 68.868 0.221 0.000 0.961 136 T HN 0.322 nan 8.240 nan 0.000 0.552 137 L N 4.328 125.579 121.223 0.046 0.000 2.305 137 L HA 0.690 5.029 4.340 -0.000 0.000 0.284 137 L C 0.238 177.118 176.870 0.018 0.000 1.013 137 L CA -0.638 54.219 54.840 0.030 0.000 0.819 137 L CB 1.063 43.133 42.059 0.018 0.000 1.227 137 L HN 0.826 nan 8.230 nan 0.000 0.417 138 E N 0.000 120.214 120.200 0.023 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.409 56.400 0.015 0.000 0.976 138 E CB 0.000 29.712 29.700 0.019 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440