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 2p94_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 0.000 176.605 176.600 0.008 0.000 0.988 87 K CA 0.000 56.290 56.287 0.006 0.000 0.838 87 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 L N -1.831 119.398 121.223 0.010 0.000 6.079 88 L HA -0.517 3.823 4.340 -0.000 0.000 0.053 88 L C 1.247 178.128 176.870 0.018 0.000 2.483 88 L CA 1.758 56.607 54.840 0.015 0.000 1.581 88 L CB -1.526 40.543 42.059 0.017 0.000 2.843 88 L HN 0.390 nan 8.230 nan 0.000 1.020 89 C N 0.022 119.336 119.300 0.023 0.000 2.419 89 C HA -0.078 4.382 4.460 -0.000 0.000 0.283 89 C C 2.658 177.659 174.990 0.020 0.000 1.373 89 C CA 1.188 60.223 59.018 0.029 0.000 1.781 89 C CB -1.004 26.758 27.740 0.036 0.000 1.886 89 C HN 0.621 nan 8.230 nan 0.000 0.520 90 S N -0.005 115.703 115.700 0.013 0.000 2.522 90 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 90 S C 0.409 175.014 174.600 0.008 0.000 0.986 90 S CA 0.288 58.493 58.200 0.008 0.000 0.929 90 S CB -0.153 63.050 63.200 0.004 0.000 0.769 90 S HN 0.530 nan 8.310 nan 0.000 0.529 91 L N 2.702 123.931 121.223 0.009 0.000 2.272 91 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 91 L C -0.435 176.439 176.870 0.008 0.000 1.045 91 L CA -0.016 54.828 54.840 0.007 0.000 0.842 91 L CB 0.103 42.166 42.059 0.007 0.000 1.224 91 L HN -0.033 nan 8.230 nan 0.000 0.430 92 D N 3.579 123.983 120.400 0.006 0.000 2.704 92 D HA -0.307 4.333 4.640 -0.000 0.000 0.232 92 D C 0.731 177.036 176.300 0.008 0.000 1.183 92 D CA 1.404 55.407 54.000 0.005 0.000 0.647 92 D CB -0.876 39.925 40.800 0.002 0.000 1.013 92 D HN 0.914 nan 8.370 nan 0.000 0.415 93 N N -0.507 118.201 118.700 0.014 0.000 2.693 93 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 93 N C 0.913 176.437 175.510 0.024 0.000 1.119 93 N CA 2.318 55.381 53.050 0.023 0.000 0.717 93 N CB -1.161 37.337 38.487 0.019 0.000 1.071 93 N HN 1.081 nan 8.380 nan 0.000 0.555 94 G N -0.037 108.775 108.800 0.019 0.000 2.258 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.274 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.274 94 G C 0.451 175.358 174.900 0.011 0.000 1.021 94 G CA 1.027 46.138 45.100 0.019 0.000 0.798 94 G HN 0.915 nan 8.290 nan 0.000 0.507 95 D N -3.097 117.305 120.400 0.004 0.000 3.079 95 D HA -0.207 4.433 4.640 -0.000 0.000 0.214 95 D C 0.906 177.200 176.300 -0.011 0.000 1.145 95 D CA 1.342 55.339 54.000 -0.004 0.000 0.958 95 D CB -1.672 39.126 40.800 -0.003 0.000 1.117 95 D HN 0.850 nan 8.370 nan 0.000 0.416 96 C N 0.039 119.334 119.300 -0.008 0.000 2.539 96 C HA 0.266 4.726 4.460 -0.000 0.000 0.392 96 C C 1.924 176.882 174.990 -0.053 0.000 1.269 96 C CA -0.810 58.194 59.018 -0.024 0.000 2.250 96 C CB 1.050 28.790 27.740 -0.002 0.000 2.584 96 C HN 0.224 nan 8.230 nan 0.000 0.589 97 D N -0.222 120.124 120.400 -0.091 0.000 2.123 97 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 97 D C 1.573 177.763 176.300 -0.183 0.000 0.976 97 D CA 1.516 55.436 54.000 -0.133 0.000 0.831 97 D CB 0.291 40.989 40.800 -0.170 0.000 0.974 97 D HN 0.707 nan 8.370 nan 0.000 0.469 98 Q N -1.292 118.366 119.800 -0.236 0.000 3.074 98 Q HA 0.249 4.589 4.340 -0.000 0.000 0.208 98 Q C -0.347 175.572 176.000 -0.136 0.000 1.167 98 Q CA -0.766 54.832 55.803 -0.340 0.000 0.323 98 Q CB 0.115 28.411 28.738 -0.737 0.000 5.787 98 Q HN -0.027 nan 8.270 nan 0.000 0.307 99 F N 1.088 121.021 119.950 -0.029 0.000 2.607 99 F HA 0.119 4.646 4.527 0.000 0.000 0.374 99 F C 0.291 176.124 175.800 0.055 0.000 1.104 99 F CA -0.910 57.111 58.000 0.035 0.000 1.296 99 F CB 0.177 39.196 39.000 0.032 0.000 1.085 99 F HN 0.221 nan 8.300 nan 0.000 0.584 100 C N 5.165 124.678 119.300 0.356 0.000 2.364 100 C HA 0.582 5.042 4.460 -0.000 0.000 0.324 100 C C -0.411 174.809 174.990 0.384 0.000 1.234 100 C CA -0.373 58.800 59.018 0.258 0.000 1.417 100 C CB -0.293 27.530 27.740 0.139 0.000 2.101 100 C HN 0.903 nan 8.230 nan 0.000 0.466 101 H N 2.047 121.145 119.070 0.047 0.000 2.855 101 H HA 0.468 5.024 4.556 -0.000 0.000 0.363 101 H C -0.931 174.407 175.328 0.018 0.000 1.185 101 H CA -0.771 55.292 56.048 0.024 0.000 1.174 101 H CB 2.007 31.780 29.762 0.018 0.000 1.857 101 H HN 0.575 nan 8.280 nan 0.000 0.565 102 E N 1.439 121.718 120.200 0.131 0.000 2.186 102 E HA 0.184 4.534 4.350 -0.000 0.000 0.255 102 E C -1.131 175.507 176.600 0.063 0.000 0.881 102 E CA -0.324 56.118 56.400 0.071 0.000 0.752 102 E CB 1.829 31.549 29.700 0.033 0.000 1.176 102 E HN 0.414 nan 8.360 nan 0.000 0.421 103 E N 2.728 122.963 120.200 0.059 0.000 2.129 103 E HA 0.150 4.500 4.350 -0.000 0.000 0.268 103 E C -0.735 175.883 176.600 0.029 0.000 0.900 103 E CA -0.689 55.739 56.400 0.045 0.000 0.755 103 E CB 1.195 30.923 29.700 0.047 0.000 1.117 103 E HN 0.302 nan 8.360 nan 0.000 0.410 104 Q N 2.012 121.825 119.800 0.022 0.000 2.478 104 Q HA -0.266 4.074 4.340 -0.000 0.000 0.286 104 Q C -0.641 175.368 176.000 0.015 0.000 1.299 104 Q CA 0.880 56.692 55.803 0.016 0.000 0.826 104 Q CB -1.994 26.752 28.738 0.014 0.000 1.199 104 Q HN 0.792 nan 8.270 nan 0.000 0.451 105 N N -1.349 117.360 118.700 0.015 0.000 2.727 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 105 N C -1.461 174.059 175.510 0.016 0.000 1.040 105 N CA 1.209 54.268 53.050 0.014 0.000 0.712 105 N CB -0.697 37.796 38.487 0.009 0.000 0.912 105 N HN 0.558 nan 8.380 nan 0.000 0.545 106 S N -1.109 114.604 115.700 0.021 0.000 2.537 106 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 106 S C -0.629 173.990 174.600 0.031 0.000 1.148 106 S CA -0.424 57.789 58.200 0.022 0.000 0.868 106 S CB 1.256 64.467 63.200 0.018 0.000 1.115 106 S HN 0.231 nan 8.310 nan 0.000 0.461 107 V N 3.309 123.241 119.914 0.030 0.000 2.655 107 V HA 0.365 4.485 4.120 -0.000 0.000 0.300 107 V C -0.236 175.882 176.094 0.039 0.000 1.044 107 V CA 0.074 62.398 62.300 0.039 0.000 1.095 107 V CB 1.042 32.883 31.823 0.031 0.000 0.952 107 V HN 0.646 nan 8.190 nan 0.000 0.485 108 V N 4.502 124.449 119.914 0.055 0.000 2.482 108 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 108 V C -0.223 175.886 176.094 0.025 0.000 1.026 108 V CA -0.572 61.748 62.300 0.033 0.000 0.856 108 V CB 1.671 33.514 31.823 0.033 0.000 1.001 108 V HN 1.007 nan 8.190 nan 0.000 0.424 109 C N 3.924 123.227 119.300 0.005 0.000 2.365 109 C HA 0.880 5.340 4.460 -0.000 0.000 0.351 109 C C 0.813 175.790 174.990 -0.022 0.000 1.240 109 C CA -0.425 58.595 59.018 0.003 0.000 2.062 109 C CB 0.679 28.413 27.740 -0.009 0.000 2.387 109 C HN 0.995 nan 8.230 nan 0.000 0.537 110 S N 0.607 116.309 115.700 0.004 0.000 2.697 110 S HA 0.876 5.346 4.470 -0.000 0.000 0.289 110 S C -1.018 173.571 174.600 -0.018 0.000 1.149 110 S CA -0.636 57.585 58.200 0.035 0.000 0.850 110 S CB 0.963 64.193 63.200 0.050 0.000 1.151 110 S HN 0.835 nan 8.310 nan 0.000 0.491 111 C N 0.441 119.735 119.300 -0.009 0.000 3.080 111 C HA 0.962 5.421 4.460 -0.000 0.000 0.307 111 C C 0.793 175.741 174.990 -0.069 0.000 1.311 111 C CA -0.688 58.160 59.018 -0.282 0.000 1.533 111 C CB 1.064 28.724 27.740 -0.134 0.000 1.970 111 C HN 1.213 nan 8.230 nan 0.000 0.467 112 A N 0.947 123.643 122.820 -0.207 0.000 2.296 112 A HA 0.685 5.005 4.320 -0.000 0.000 0.264 112 A C 0.082 177.820 177.584 0.258 0.000 1.097 112 A CA -0.182 51.974 52.037 0.198 0.000 0.811 112 A CB 0.128 19.225 19.000 0.162 0.000 1.072 112 A HN 0.867 nan 8.150 nan 0.000 0.495 113 R N -0.478 120.151 120.500 0.214 0.000 2.640 113 R HA 0.374 4.714 4.340 -0.000 0.000 0.270 113 R C 1.323 177.671 176.300 0.080 0.000 1.024 113 R CA 1.745 57.924 56.100 0.132 0.000 1.085 113 R CB -0.095 30.260 30.300 0.093 0.000 0.963 113 R HN 1.734 nan 8.270 nan 0.000 0.426 114 G N 0.487 109.285 108.800 -0.003 0.000 2.175 114 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 114 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 114 G C -0.687 174.019 174.900 -0.323 0.000 0.982 114 G CA -0.217 44.785 45.100 -0.164 0.000 0.641 114 G HN 0.471 nan 8.290 nan 0.000 0.527 115 Y N 0.132 120.421 120.300 -0.018 0.000 2.512 115 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 115 Y C 0.449 176.331 175.900 -0.030 0.000 0.990 115 Y CA -0.508 57.570 58.100 -0.037 0.000 1.033 115 Y CB 2.355 40.773 38.460 -0.071 0.000 1.259 115 Y HN 0.071 nan 8.280 nan 0.000 0.461 116 T N 3.508 118.144 114.554 0.136 0.000 2.856 116 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 116 T C -1.096 173.636 174.700 0.053 0.000 1.008 116 T CA -0.655 61.487 62.100 0.069 0.000 0.997 116 T CB 1.260 70.150 68.868 0.037 0.000 0.992 116 T HN 0.418 nan 8.240 nan 0.000 0.454 117 L N 3.514 124.753 121.223 0.027 0.000 2.410 117 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 117 L C 0.519 177.392 176.870 0.005 0.000 1.152 117 L CA -0.018 54.824 54.840 0.004 0.000 0.855 117 L CB -0.209 41.848 42.059 -0.003 0.000 1.129 117 L HN 0.808 nan 8.230 nan 0.000 0.463 118 A N 3.658 126.477 122.820 -0.001 0.000 2.366 118 A HA 0.180 4.500 4.320 -0.000 0.000 0.249 118 A C 1.007 178.589 177.584 -0.002 0.000 1.084 118 A CA -0.116 51.921 52.037 -0.000 0.000 0.794 118 A CB 0.031 19.029 19.000 -0.004 0.000 1.034 118 A HN 0.877 nan 8.150 nan 0.000 0.491 119 D N 0.741 121.140 120.400 -0.001 0.000 2.203 119 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 119 D C 1.361 177.659 176.300 -0.003 0.000 0.997 119 D CA 2.064 56.063 54.000 -0.002 0.000 0.863 119 D CB -0.203 40.596 40.800 -0.001 0.000 0.928 119 D HN 0.762 nan 8.370 nan 0.000 0.458 120 N N -0.013 118.684 118.700 -0.005 0.000 2.571 120 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 120 N C 1.299 176.805 175.510 -0.007 0.000 1.154 120 N CA 0.995 54.041 53.050 -0.006 0.000 0.907 120 N CB -0.537 37.946 38.487 -0.007 0.000 0.977 120 N HN 0.134 nan 8.380 nan 0.000 0.449 121 G N -0.139 108.656 108.800 -0.007 0.000 2.258 121 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.274 121 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.274 121 G C 0.648 175.540 174.900 -0.013 0.000 1.021 121 G CA 1.111 46.205 45.100 -0.009 0.000 0.798 121 G HN 0.564 nan 8.290 nan 0.000 0.507 122 K N -1.094 119.295 120.400 -0.019 0.000 2.567 122 K HA 0.496 4.816 4.320 -0.000 0.000 0.199 122 K C 1.343 177.916 176.600 -0.045 0.000 1.412 122 K CA 0.365 56.636 56.287 -0.026 0.000 1.020 122 K CB 0.559 33.047 32.500 -0.019 0.000 1.487 122 K HN 0.510 nan 8.250 nan 0.000 0.531 123 A N 1.243 124.039 122.820 -0.040 0.000 2.322 123 A HA 0.409 4.729 4.320 -0.000 0.000 0.269 123 A C -0.266 177.283 177.584 -0.059 0.000 1.094 123 A CA -0.294 51.712 52.037 -0.052 0.000 0.807 123 A CB 0.323 19.305 19.000 -0.031 0.000 1.047 123 A HN 0.380 nan 8.150 nan 0.000 0.487 124 C N 2.601 121.847 119.300 -0.091 0.000 2.298 124 C HA 0.527 4.987 4.460 -0.000 0.000 0.323 124 C C -0.181 174.852 174.990 0.072 0.000 1.284 124 C CA -0.650 58.321 59.018 -0.079 0.000 1.577 124 C CB -0.289 27.239 27.740 -0.353 0.000 2.249 124 C HN 0.574 nan 8.230 nan 0.000 0.497 125 I N 6.270 126.925 120.570 0.142 0.000 2.312 125 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 125 I C -1.869 174.354 176.117 0.175 0.000 1.008 125 I CA -2.766 58.618 61.300 0.139 0.000 1.226 125 I CB 1.146 39.179 38.000 0.056 0.000 1.371 125 I HN 0.378 nan 8.210 nan 0.000 0.468 126 P HA 0.107 nan 4.420 nan 0.000 0.271 126 P C 0.665 177.883 177.300 -0.138 0.000 1.216 126 P CA 0.010 62.998 63.100 -0.187 0.000 0.776 126 P CB 1.032 32.622 31.700 -0.183 0.000 0.881 127 T N -0.289 114.154 114.554 -0.185 0.000 3.040 127 T HA 0.249 4.598 4.350 -0.000 0.000 0.252 127 T C 0.965 175.602 174.700 -0.105 0.000 1.064 127 T CA 0.490 62.525 62.100 -0.109 0.000 1.110 127 T CB -0.324 68.493 68.868 -0.086 0.000 0.921 127 T HN 0.494 nan 8.240 nan 0.000 0.480 128 G N 1.324 110.041 108.800 -0.138 0.000 2.788 128 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 128 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 128 G C -1.878 172.925 174.900 -0.161 0.000 1.305 128 G CA -1.329 43.704 45.100 -0.113 0.000 1.005 128 G HN -0.014 nan 8.290 nan 0.000 0.496 129 P HA 0.010 nan 4.420 nan 0.000 0.226 129 P C -0.671 176.208 177.300 -0.702 0.000 1.153 129 P CA 0.911 63.754 63.100 -0.428 0.000 0.777 129 P CB 0.223 31.656 31.700 -0.445 0.000 0.794 130 Y N 1.547 121.811 120.300 -0.060 0.000 2.511 130 Y HA 0.334 4.884 4.550 -0.000 0.000 0.356 130 Y C -1.894 173.954 175.900 -0.086 0.000 1.002 130 Y CA -2.940 55.127 58.100 -0.054 0.000 1.127 130 Y CB 0.168 38.607 38.460 -0.035 0.000 1.137 130 Y HN 0.013 nan 8.280 nan 0.000 0.652 131 P HA 0.106 nan 4.420 nan 0.000 0.271 131 P C 0.248 177.535 177.300 -0.021 0.000 1.218 131 P CA -0.224 62.758 63.100 -0.196 0.000 0.780 131 P CB 1.043 32.489 31.700 -0.422 0.000 0.901 132 C N 0.075 119.375 119.300 0.000 0.000 2.702 132 C HA 0.494 4.954 4.460 -0.000 0.000 0.411 132 C C 1.695 176.795 174.990 0.183 0.000 1.286 132 C CA 0.470 59.552 59.018 0.108 0.000 1.979 132 C CB -1.119 26.697 27.740 0.125 0.000 2.728 132 C HN 1.033 nan 8.230 nan 0.000 0.652 133 G N 1.617 110.495 108.800 0.129 0.000 2.189 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.267 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.267 133 G C -0.101 174.861 174.900 0.104 0.000 0.975 133 G CA 0.616 45.782 45.100 0.111 0.000 0.644 133 G HN 0.876 nan 8.290 nan 0.000 0.537 134 K N 0.846 121.316 120.400 0.116 0.000 2.206 134 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 134 K C 0.572 177.226 176.600 0.089 0.000 0.967 134 K CA -0.519 55.827 56.287 0.099 0.000 0.844 134 K CB 1.389 33.952 32.500 0.106 0.000 1.099 134 K HN 0.492 nan 8.250 nan 0.000 0.441 135 Q N 0.893 120.734 119.800 0.069 0.000 2.364 135 Q HA 0.040 4.380 4.340 -0.000 0.000 0.267 135 Q C 0.074 176.124 176.000 0.084 0.000 0.999 135 Q CA 0.311 56.153 55.803 0.064 0.000 0.886 135 Q CB 0.338 29.103 28.738 0.045 0.000 1.243 135 Q HN 0.514 nan 8.270 nan 0.000 0.415 136 T N 0.635 115.250 114.554 0.102 0.000 2.863 136 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 136 T C -0.125 174.633 174.700 0.097 0.000 0.973 136 T CA -0.477 61.713 62.100 0.150 0.000 0.994 136 T CB -0.300 68.688 68.868 0.199 0.000 0.961 136 T HN 0.373 nan 8.240 nan 0.000 0.552 137 L N 3.530 124.796 121.223 0.071 0.000 2.435 137 L HA 0.472 4.812 4.340 -0.000 0.000 0.253 137 L C 0.388 177.280 176.870 0.036 0.000 1.087 137 L CA -0.560 54.307 54.840 0.046 0.000 0.950 137 L CB 0.494 42.572 42.059 0.032 0.000 1.304 137 L HN 0.578 nan 8.230 nan 0.000 0.453 138 E N 0.000 120.228 120.200 0.046 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.420 56.400 0.033 0.000 0.976 138 E CB 0.000 29.731 29.700 0.051 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440