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 3ld0_1_B DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.299 176.300 -0.002 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.001 0.000 1.302 102 V N 1.132 121.045 119.914 -0.003 0.000 2.287 102 V HA -0.041 4.079 4.120 0.000 0.000 0.248 102 V C 1.007 177.099 176.094 -0.004 0.000 1.053 102 V CA 1.689 63.986 62.300 -0.005 0.000 1.027 102 V CB -0.290 31.528 31.823 -0.007 0.000 0.646 102 V HN 0.659 nan 8.190 nan 0.000 0.447 103 I N 0.221 120.790 120.570 -0.002 0.000 2.420 103 I HA 0.547 4.717 4.170 0.000 0.000 0.282 103 I C 0.044 176.163 176.117 0.003 0.000 1.019 103 I CA -0.310 60.990 61.300 0.000 0.000 1.130 103 I CB 1.285 39.285 38.000 0.000 0.000 1.262 103 I HN 0.140 nan 8.210 nan 0.000 0.454 104 A N 4.206 127.027 122.820 0.003 0.000 2.252 104 A HA 0.473 4.793 4.320 0.000 0.000 0.305 104 A C 1.225 178.813 177.584 0.006 0.000 1.097 104 A CA -0.259 51.781 52.037 0.004 0.000 0.849 104 A CB 0.588 19.590 19.000 0.003 0.000 1.142 104 A HN 0.690 nan 8.150 nan 0.000 0.499 105 T N 0.704 115.262 114.554 0.007 0.000 2.720 105 T HA -0.167 4.183 4.350 0.000 0.000 0.268 105 T C 1.320 176.025 174.700 0.009 0.000 1.037 105 T CA 2.171 64.276 62.100 0.009 0.000 1.144 105 T CB -0.398 68.475 68.868 0.008 0.000 0.864 105 T HN 0.892 nan 8.240 nan 0.000 0.444 106 D N 1.012 121.416 120.400 0.007 0.000 2.371 106 D HA -0.074 4.566 4.640 0.000 0.000 0.221 106 D C 1.185 177.489 176.300 0.006 0.000 0.986 106 D CA 0.528 54.532 54.000 0.006 0.000 0.899 106 D CB -0.371 40.432 40.800 0.005 0.000 0.902 106 D HN 0.224 nan 8.370 nan 0.000 0.530 107 D N -0.206 120.198 120.400 0.006 0.000 2.323 107 D HA 0.075 4.715 4.640 0.000 0.000 0.209 107 D C 1.855 178.160 176.300 0.009 0.000 0.973 107 D CA 0.304 54.308 54.000 0.006 0.000 0.874 107 D CB 0.518 41.320 40.800 0.004 0.000 0.930 107 D HN 0.339 nan 8.370 nan 0.000 0.521 108 L N -0.059 121.171 121.223 0.012 0.000 2.500 108 L HA 0.207 4.547 4.340 0.000 0.000 0.219 108 L C 0.612 177.492 176.870 0.018 0.000 1.057 108 L CA 0.180 55.030 54.840 0.017 0.000 0.854 108 L CB 0.375 42.445 42.059 0.020 0.000 1.078 108 L HN -0.070 nan 8.230 nan 0.000 0.480 109 E N -0.471 119.738 120.200 0.014 0.000 2.392 109 E HA 0.504 4.854 4.350 0.000 0.000 0.279 109 E C -1.110 175.496 176.600 0.011 0.000 0.964 109 E CA -0.799 55.610 56.400 0.014 0.000 0.777 109 E CB 2.091 31.800 29.700 0.015 0.000 1.249 109 E HN -0.060 nan 8.360 nan 0.000 0.449 110 T N -1.354 113.206 114.554 0.010 0.000 2.901 110 T HA 0.443 4.793 4.350 0.000 0.000 0.293 110 T C -0.073 174.631 174.700 0.008 0.000 1.084 110 T CA -0.783 61.322 62.100 0.008 0.000 1.008 110 T CB 1.349 70.221 68.868 0.007 0.000 1.170 110 T HN 0.380 nan 8.240 nan 0.000 0.509 111 T N 1.475 116.033 114.554 0.006 0.000 2.934 111 T HA 0.118 4.469 4.350 0.000 0.000 0.306 111 T C 0.744 175.448 174.700 0.006 0.000 1.042 111 T CA -0.293 61.811 62.100 0.006 0.000 1.145 111 T CB -0.322 68.549 68.868 0.005 0.000 0.982 111 T HN 0.954 nan 8.240 nan 0.000 0.544 112 C N 7.772 127.076 119.300 0.006 0.000 2.648 112 C HA 0.229 4.689 4.460 0.000 0.000 0.419 112 C C -0.530 174.463 174.990 0.005 0.000 1.352 112 C CA -1.752 57.270 59.018 0.006 0.000 1.816 112 C CB -0.038 27.706 27.740 0.007 0.000 2.598 112 C HN 0.691 nan 8.230 nan 0.000 0.598 113 P HA -0.030 nan 4.420 nan 0.000 0.236 113 P C 0.823 178.126 177.300 0.004 0.000 1.177 113 P CA 1.153 64.255 63.100 0.004 0.000 0.773 113 P CB 0.073 31.775 31.700 0.004 0.000 0.878 114 N N 0.694 119.396 118.700 0.004 0.000 2.220 114 N HA -0.094 4.646 4.740 0.000 0.000 0.182 114 N C 1.589 177.101 175.510 0.004 0.000 1.023 114 N CA 1.585 54.637 53.050 0.004 0.000 0.856 114 N CB -0.510 37.979 38.487 0.004 0.000 0.997 114 N HN 0.171 nan 8.380 nan 0.000 0.429 115 C N -1.515 117.788 119.300 0.004 0.000 3.038 115 C HA 0.479 4.939 4.460 0.000 0.000 0.279 115 C C 0.366 175.358 174.990 0.004 0.000 1.276 115 C CA -0.631 58.389 59.018 0.004 0.000 1.697 115 C CB -1.105 26.637 27.740 0.004 0.000 2.032 115 C HN 0.421 nan 8.230 nan 0.000 0.636 116 N N 1.330 120.033 118.700 0.004 0.000 2.741 116 N HA -0.178 4.563 4.740 0.000 0.000 0.250 116 N C 1.051 176.564 175.510 0.004 0.000 1.115 116 N CA 1.575 54.627 53.050 0.004 0.000 0.724 116 N CB -1.600 36.889 38.487 0.003 0.000 1.090 116 N HN 1.392 nan 8.380 nan 0.000 0.558 117 G N -1.693 107.109 108.800 0.004 0.000 2.201 117 G HA2 -0.328 3.633 3.960 0.000 0.000 0.212 117 G HA3 -0.328 3.633 3.960 0.000 0.000 0.212 117 G C 0.886 175.789 174.900 0.005 0.000 0.994 117 G CA 1.129 46.232 45.100 0.005 0.000 0.644 117 G HN 0.953 nan 8.290 nan 0.000 0.508 118 S N 0.262 115.965 115.700 0.004 0.000 2.436 118 S HA 0.355 4.826 4.470 0.000 0.000 0.228 118 S C 2.402 177.005 174.600 0.004 0.000 1.014 118 S CA 1.698 59.901 58.200 0.004 0.000 0.950 118 S CB -0.196 63.006 63.200 0.003 0.000 0.784 118 S HN 2.391 nan 8.310 nan 0.000 0.504 119 G N 1.376 110.179 108.800 0.005 0.000 2.153 119 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 119 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 119 G C 0.007 174.910 174.900 0.005 0.000 0.994 119 G CA 0.278 45.381 45.100 0.005 0.000 0.698 119 G HN 0.570 nan 8.290 nan 0.000 0.521 120 R N -0.232 120.270 120.500 0.004 0.000 2.807 120 R HA 0.699 5.039 4.340 0.000 0.000 0.276 120 R C -0.383 175.919 176.300 0.003 0.000 0.979 120 R CA -0.919 55.183 56.100 0.004 0.000 0.928 120 R CB 1.668 31.970 30.300 0.003 0.000 1.191 120 R HN 0.409 nan 8.270 nan 0.000 0.471 121 E N 1.784 121.986 120.200 0.003 0.000 3.544 121 E HA 0.100 4.450 4.350 0.000 0.000 0.264 121 E C -0.812 175.790 176.600 0.003 0.000 1.225 121 E CA -0.219 56.183 56.400 0.003 0.000 1.045 121 E CB 0.522 30.224 29.700 0.003 0.000 1.338 121 E HN 0.308 nan 8.360 nan 0.000 0.395 122 E N 2.021 122.223 120.200 0.002 0.000 2.696 122 E HA -0.084 4.266 4.350 0.000 0.000 0.270 122 E C -1.578 175.024 176.600 0.002 0.000 0.958 122 E CA -0.284 56.117 56.400 0.002 0.000 0.964 122 E CB 0.342 30.044 29.700 0.002 0.000 0.948 122 E HN 0.436 nan 8.360 nan 0.000 0.472 123 P HA 0.163 nan 4.420 nan 0.000 0.249 123 P C -0.316 176.986 177.300 0.002 0.000 1.544 123 P CA 0.213 63.314 63.100 0.002 0.000 0.932 123 P CB 0.661 32.362 31.700 0.002 0.000 1.524 124 E N 1.197 121.399 120.200 0.002 0.000 2.299 124 E HA 0.425 4.775 4.350 0.000 0.000 0.260 124 E C -2.683 173.919 176.600 0.003 0.000 0.944 124 E CA -2.462 53.940 56.400 0.003 0.000 0.815 124 E CB 1.218 30.919 29.700 0.003 0.000 1.252 124 E HN 0.075 nan 8.360 nan 0.000 0.418 125 P HA 0.019 nan 4.420 nan 0.000 0.271 125 P C 0.149 177.452 177.300 0.004 0.000 1.218 125 P CA -0.320 62.783 63.100 0.004 0.000 0.780 125 P CB 0.549 32.252 31.700 0.004 0.000 0.901 126 C N 5.249 124.552 119.300 0.005 0.000 2.648 126 C HA 0.172 4.632 4.460 0.000 0.000 0.415 126 C C -1.029 173.964 174.990 0.005 0.000 1.366 126 C CA -1.349 57.672 59.018 0.005 0.000 1.756 126 C CB -0.875 26.868 27.740 0.005 0.000 2.549 126 C HN 0.438 nan 8.230 nan 0.000 0.597 127 P HA -0.049 nan 4.420 nan 0.000 0.226 127 P C 1.252 178.556 177.300 0.007 0.000 1.153 127 P CA 1.193 64.296 63.100 0.006 0.000 0.777 127 P CB -0.035 31.668 31.700 0.005 0.000 0.794 128 K N -0.038 120.366 120.400 0.006 0.000 2.211 128 K HA -0.025 4.295 4.320 0.000 0.000 0.201 128 K C 1.162 177.767 176.600 0.009 0.000 1.052 128 K CA 1.346 57.637 56.287 0.007 0.000 0.973 128 K CB -0.020 32.484 32.500 0.006 0.000 0.766 128 K HN 0.241 nan 8.250 nan 0.000 0.466 129 C N -0.785 118.520 119.300 0.009 0.000 3.336 129 C HA 0.403 4.863 4.460 0.000 0.000 0.291 129 C C 0.608 175.604 174.990 0.010 0.000 1.363 129 C CA -0.849 58.175 59.018 0.010 0.000 1.737 129 C CB -0.738 27.008 27.740 0.009 0.000 2.274 129 C HN 0.507 nan 8.230 nan 0.000 0.663 130 L N 1.856 123.085 121.223 0.009 0.000 3.737 130 L HA -0.048 4.292 4.340 0.000 0.000 0.418 130 L C 1.241 178.116 176.870 0.008 0.000 1.216 130 L CA 1.396 56.241 54.840 0.009 0.000 0.915 130 L CB -1.465 40.600 42.059 0.010 0.000 1.834 130 L HN 1.470 nan 8.230 nan 0.000 0.943 131 G N -1.354 107.450 108.800 0.007 0.000 2.179 131 G HA2 -0.404 3.556 3.960 0.000 0.000 0.260 131 G HA3 -0.404 3.556 3.960 0.000 0.000 0.260 131 G C 1.054 175.958 174.900 0.007 0.000 0.977 131 G CA 0.550 45.654 45.100 0.006 0.000 0.641 131 G HN 0.568 nan 8.290 nan 0.000 0.533 132 K N -0.015 120.390 120.400 0.008 0.000 2.365 132 K HA 0.369 4.689 4.320 0.000 0.000 0.197 132 K C 2.076 178.680 176.600 0.008 0.000 1.042 132 K CA 0.746 57.039 56.287 0.009 0.000 0.987 132 K CB -0.026 32.480 32.500 0.011 0.000 0.779 132 K HN 1.293 nan 8.250 nan 0.000 0.484 133 G N 1.230 110.035 108.800 0.008 0.000 2.179 133 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 133 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 133 G C 0.109 175.014 174.900 0.008 0.000 0.977 133 G CA 0.406 45.510 45.100 0.007 0.000 0.641 133 G HN 0.279 nan 8.290 nan 0.000 0.533 134 V N -1.573 118.346 119.914 0.009 0.000 3.049 134 V HA 0.901 5.021 4.120 0.000 0.000 0.309 134 V C 0.113 176.214 176.094 0.011 0.000 1.148 134 V CA -1.018 61.288 62.300 0.010 0.000 0.990 134 V CB 2.105 33.935 31.823 0.011 0.000 1.039 134 V HN 1.090 nan 8.190 nan 0.000 0.430 135 I N 0.186 120.763 120.570 0.011 0.000 2.910 135 I HA 0.700 4.870 4.170 0.000 0.000 0.310 135 I C -0.615 175.511 176.117 0.015 0.000 1.043 135 I CA -1.199 60.109 61.300 0.013 0.000 1.053 135 I CB 2.063 40.070 38.000 0.011 0.000 1.242 135 I HN 0.596 nan 8.210 nan 0.000 0.452 136 L N 2.402 123.636 121.223 0.018 0.000 2.395 136 L HA 0.377 4.717 4.340 0.000 0.000 0.269 136 L C 0.855 177.735 176.870 0.017 0.000 1.133 136 L CA -0.437 54.415 54.840 0.021 0.000 0.812 136 L CB 1.373 43.449 42.059 0.028 0.000 1.125 136 L HN 0.848 nan 8.230 nan 0.000 0.452 137 T N -1.057 113.507 114.554 0.016 0.000 2.810 137 T HA 0.383 4.733 4.350 0.000 0.000 0.277 137 T C 1.153 175.861 174.700 0.013 0.000 0.973 137 T CA -0.120 61.987 62.100 0.012 0.000 0.949 137 T CB 1.357 70.231 68.868 0.010 0.000 1.075 137 T HN 0.613 nan 8.240 nan 0.000 0.537 138 A N 0.027 122.851 122.820 0.008 0.000 1.902 138 A HA -0.092 4.228 4.320 0.000 0.000 0.217 138 A C 2.407 179.998 177.584 0.010 0.000 1.181 138 A CA 2.042 54.082 52.037 0.006 0.000 0.623 138 A CB -1.333 17.667 19.000 -0.001 0.000 0.818 138 A HN 0.879 nan 8.150 nan 0.000 0.443 139 Q N -0.049 119.757 119.800 0.010 0.000 2.084 139 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 139 Q C 1.933 177.948 176.000 0.025 0.000 0.978 139 Q CA 2.251 58.061 55.803 0.011 0.000 0.844 139 Q CB -1.021 27.720 28.738 0.005 0.000 0.898 139 Q HN 0.476 nan 8.270 nan 0.000 0.426 140 G N -0.561 108.255 108.800 0.028 0.000 2.418 140 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 140 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 140 G C 1.570 176.505 174.900 0.058 0.000 1.158 140 G CA 0.964 46.088 45.100 0.040 0.000 0.771 140 G HN 0.458 nan 8.290 nan 0.000 0.545 141 S N -0.240 115.491 115.700 0.052 0.000 2.368 141 S HA -0.111 4.359 4.470 0.000 0.000 0.224 141 S C 2.495 177.155 174.600 0.100 0.000 1.029 141 S CA 2.176 60.416 58.200 0.067 0.000 0.988 141 S CB -0.568 62.654 63.200 0.037 0.000 0.838 141 S HN 0.346 nan 8.310 nan 0.000 0.462 142 T N 2.720 117.319 114.554 0.075 0.000 2.708 142 T HA 0.022 4.372 4.350 0.000 0.000 0.266 142 T C 1.718 176.514 174.700 0.160 0.000 1.037 142 T CA 1.533 63.690 62.100 0.095 0.000 1.146 142 T CB -0.396 68.495 68.868 0.038 0.000 0.865 142 T HN 0.317 nan 8.240 nan 0.000 0.435 143 L N 0.219 121.515 121.223 0.122 0.000 2.017 143 L HA -0.060 4.280 4.340 0.000 0.000 0.208 143 L C 2.474 179.477 176.870 0.221 0.000 1.073 143 L CA 0.861 55.795 54.840 0.158 0.000 0.745 143 L CB -0.555 41.561 42.059 0.095 0.000 0.894 143 L HN 0.221 nan 8.230 nan 0.000 0.432 144 L N -0.653 120.669 121.223 0.165 0.000 2.017 144 L HA -0.283 4.057 4.340 0.000 0.000 0.208 144 L C 2.696 179.668 176.870 0.170 0.000 1.073 144 L CA 1.842 56.768 54.840 0.143 0.000 0.745 144 L CB -0.896 41.227 42.059 0.106 0.000 0.894 144 L HN 0.290 nan 8.230 nan 0.000 0.432 145 H N -1.408 117.735 119.070 0.120 0.000 2.319 145 H HA -0.274 4.282 4.556 0.000 0.000 0.299 145 H C 2.159 177.592 175.328 0.175 0.000 1.092 145 H CA 2.424 58.544 56.048 0.120 0.000 1.302 145 H CB -0.271 29.557 29.762 0.109 0.000 1.373 145 H HN 0.457 nan 8.280 nan 0.000 0.497 146 F N 1.428 121.475 119.950 0.162 0.000 2.046 146 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 146 F C 2.472 178.368 175.800 0.160 0.000 1.123 146 F CA 1.364 59.467 58.000 0.173 0.000 1.199 146 F CB -0.616 38.460 39.000 0.126 0.000 0.972 146 F HN 0.050 nan 8.300 nan 0.000 0.474 147 I N 0.905 121.484 120.570 0.015 0.000 2.118 147 I HA -0.322 3.848 4.170 0.000 0.000 0.241 147 I C 2.338 178.378 176.117 -0.127 0.000 1.070 147 I CA 1.669 62.897 61.300 -0.121 0.000 1.327 147 I CB -1.498 36.521 38.000 0.032 0.000 1.034 147 I HN 0.252 nan 8.210 nan 0.000 0.405 148 K N 0.580 120.941 120.400 -0.065 0.000 2.032 148 K HA -0.240 4.080 4.320 0.000 0.000 0.209 148 K C 2.167 178.726 176.600 -0.068 0.000 1.048 148 K CA 1.628 57.880 56.287 -0.059 0.000 0.927 148 K CB -0.237 32.234 32.500 -0.049 0.000 0.712 148 K HN 0.232 nan 8.250 nan 0.000 0.441 149 K N 0.487 120.784 120.400 -0.172 0.000 2.063 149 K HA -0.191 4.129 4.320 0.000 0.000 0.208 149 K C 1.636 178.120 176.600 -0.194 0.000 1.048 149 K CA 1.523 57.684 56.287 -0.211 0.000 0.928 149 K CB -0.028 32.256 32.500 -0.360 0.000 0.713 149 K HN 0.380 nan 8.250 nan 0.000 0.442 150 H N -1.010 117.904 119.070 -0.260 0.000 2.539 150 H HA 0.124 4.680 4.556 0.000 0.000 0.269 150 H C 1.538 176.673 175.328 -0.322 0.000 0.980 150 H CA 0.732 56.603 56.048 -0.295 0.000 1.152 150 H CB 0.570 30.039 29.762 -0.489 0.000 1.407 150 H HN 0.257 nan 8.280 nan 0.000 0.564 151 I N -0.642 119.772 120.570 -0.260 0.000 4.228 151 I HA -0.078 4.092 4.170 0.000 0.000 0.298 151 I C 0.166 175.965 176.117 -0.529 0.000 1.206 151 I CA -0.070 61.031 61.300 -0.332 0.000 1.322 151 I CB 0.236 38.129 38.000 -0.179 0.000 1.411 151 I HN 0.158 nan 8.210 nan 0.000 0.454 152 H N 3.750 122.759 119.070 -0.101 0.000 2.133 152 H HA -0.183 4.373 4.556 0.000 0.000 0.319 152 H C -0.285 175.007 175.328 -0.060 0.000 0.911 152 H CA 0.914 56.910 56.048 -0.087 0.000 1.058 152 H CB -1.868 27.831 29.762 -0.104 0.000 1.594 152 H HN 0.667 nan 8.280 nan 0.000 0.331 153 E N 0.000 120.182 120.200 -0.030 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.383 56.400 -0.028 0.000 0.000 153 E CB 0.000 29.671 29.700 -0.049 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000