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_N DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 -0.001 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 101 M CB 0.000 32.601 32.600 0.001 0.000 1.302 102 V N 0.921 120.834 119.914 -0.002 0.000 2.332 102 V HA -0.066 4.054 4.120 0.000 0.000 0.248 102 V C 1.013 177.105 176.094 -0.003 0.000 1.055 102 V CA 1.727 64.025 62.300 -0.004 0.000 1.038 102 V CB -0.456 31.364 31.823 -0.005 0.000 0.651 102 V HN 0.642 nan 8.190 nan 0.000 0.450 103 I N 0.053 120.622 120.570 -0.001 0.000 2.493 103 I HA 0.564 4.734 4.170 0.000 0.000 0.279 103 I C -0.008 176.111 176.117 0.003 0.000 1.045 103 I CA -0.319 60.982 61.300 0.001 0.000 1.106 103 I CB 1.350 39.352 38.000 0.002 0.000 1.216 103 I HN 0.127 nan 8.210 nan 0.000 0.459 104 A N 4.120 126.942 122.820 0.003 0.000 2.242 104 A HA 0.514 4.834 4.320 0.000 0.000 0.304 104 A C 1.216 178.803 177.584 0.006 0.000 1.100 104 A CA -0.226 51.813 52.037 0.004 0.000 0.860 104 A CB 0.567 19.569 19.000 0.003 0.000 1.168 104 A HN 0.681 nan 8.150 nan 0.000 0.503 105 T N 0.476 115.034 114.554 0.006 0.000 2.720 105 T HA -0.132 4.218 4.350 0.000 0.000 0.268 105 T C 1.046 175.751 174.700 0.007 0.000 1.037 105 T CA 2.145 64.250 62.100 0.008 0.000 1.144 105 T CB -0.413 68.459 68.868 0.007 0.000 0.864 105 T HN 0.686 nan 8.240 nan 0.000 0.444 106 D N 1.248 121.651 120.400 0.005 0.000 2.265 106 D HA -0.077 4.563 4.640 0.000 0.000 0.208 106 D C 1.635 177.938 176.300 0.004 0.000 0.977 106 D CA 0.770 54.772 54.000 0.005 0.000 0.871 106 D CB -0.314 40.487 40.800 0.003 0.000 0.925 106 D HN 0.387 nan 8.370 nan 0.000 0.485 107 D N -0.614 119.789 120.400 0.004 0.000 2.323 107 D HA 0.029 4.669 4.640 0.000 0.000 0.209 107 D C 2.008 178.311 176.300 0.006 0.000 0.973 107 D CA 0.262 54.265 54.000 0.004 0.000 0.874 107 D CB 0.349 41.151 40.800 0.002 0.000 0.930 107 D HN 0.287 nan 8.370 nan 0.000 0.521 108 L N -0.016 121.212 121.223 0.009 0.000 2.362 108 L HA 0.185 4.525 4.340 0.000 0.000 0.204 108 L C 0.768 177.647 176.870 0.014 0.000 1.060 108 L CA 0.247 55.095 54.840 0.013 0.000 0.827 108 L CB 0.241 42.310 42.059 0.016 0.000 1.027 108 L HN -0.069 nan 8.230 nan 0.000 0.474 109 E N -0.078 120.129 120.200 0.011 0.000 2.340 109 E HA 0.506 4.856 4.350 0.000 0.000 0.273 109 E C -1.139 175.466 176.600 0.008 0.000 0.891 109 E CA -0.797 55.609 56.400 0.011 0.000 0.757 109 E CB 2.142 31.849 29.700 0.012 0.000 1.231 109 E HN -0.040 nan 8.360 nan 0.000 0.439 110 T N -0.849 113.709 114.554 0.007 0.000 2.893 110 T HA 0.372 4.722 4.350 0.000 0.000 0.291 110 T C 0.082 174.785 174.700 0.005 0.000 1.028 110 T CA -0.788 61.316 62.100 0.006 0.000 0.995 110 T CB 1.428 70.299 68.868 0.004 0.000 1.051 110 T HN 0.386 nan 8.240 nan 0.000 0.470 111 T N 1.848 116.404 114.554 0.005 0.000 2.923 111 T HA 0.030 4.380 4.350 0.000 0.000 0.304 111 T C 0.774 175.476 174.700 0.004 0.000 1.044 111 T CA -0.115 61.988 62.100 0.004 0.000 1.141 111 T CB -0.254 68.616 68.868 0.004 0.000 1.023 111 T HN 0.984 nan 8.240 nan 0.000 0.533 112 C N 7.861 127.164 119.300 0.005 0.000 2.629 112 C HA 0.282 4.742 4.460 0.000 0.000 0.410 112 C C -0.582 174.411 174.990 0.004 0.000 1.339 112 C CA -1.853 57.168 59.018 0.005 0.000 1.810 112 C CB 0.030 27.773 27.740 0.005 0.000 2.549 112 C HN 0.690 nan 8.230 nan 0.000 0.589 113 P HA -0.044 nan 4.420 nan 0.000 0.231 113 P C 0.865 178.166 177.300 0.003 0.000 1.168 113 P CA 1.347 64.449 63.100 0.003 0.000 0.779 113 P CB -0.085 31.617 31.700 0.002 0.000 0.844 114 N N -0.334 118.368 118.700 0.003 0.000 2.290 114 N HA -0.050 4.690 4.740 0.000 0.000 0.179 114 N C 1.477 176.989 175.510 0.003 0.000 1.016 114 N CA 1.436 54.488 53.050 0.003 0.000 0.871 114 N CB -0.012 38.477 38.487 0.003 0.000 0.987 114 N HN 0.293 nan 8.380 nan 0.000 0.431 115 C N -0.989 118.313 119.300 0.003 0.000 3.183 115 C HA 0.413 4.873 4.460 0.000 0.000 0.285 115 C C 0.417 175.409 174.990 0.003 0.000 1.313 115 C CA -0.685 58.334 59.018 0.003 0.000 1.711 115 C CB -0.509 27.233 27.740 0.003 0.000 2.135 115 C HN 0.273 nan 8.230 nan 0.000 0.651 116 N N 1.319 120.021 118.700 0.003 0.000 2.741 116 N HA -0.153 4.587 4.740 0.000 0.000 0.250 116 N C 1.078 176.589 175.510 0.003 0.000 1.115 116 N CA 1.903 54.955 53.050 0.003 0.000 0.724 116 N CB -1.633 36.855 38.487 0.002 0.000 1.090 116 N HN 1.506 nan 8.380 nan 0.000 0.558 117 G N -2.079 106.723 108.800 0.003 0.000 2.194 117 G HA2 -0.351 3.609 3.960 0.000 0.000 0.236 117 G HA3 -0.351 3.609 3.960 0.000 0.000 0.236 117 G C 1.005 175.907 174.900 0.004 0.000 0.987 117 G CA 1.257 46.359 45.100 0.004 0.000 0.635 117 G HN 1.081 nan 8.290 nan 0.000 0.520 118 S N -0.049 115.653 115.700 0.003 0.000 2.406 118 S HA 0.325 4.795 4.470 0.000 0.000 0.228 118 S C 2.572 177.175 174.600 0.004 0.000 1.020 118 S CA 1.849 60.051 58.200 0.003 0.000 0.965 118 S CB -0.280 62.922 63.200 0.003 0.000 0.798 118 S HN 2.442 nan 8.310 nan 0.000 0.488 119 G N 1.064 109.866 108.800 0.004 0.000 2.179 119 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 119 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 119 G C 0.068 174.971 174.900 0.004 0.000 0.977 119 G CA 0.205 45.307 45.100 0.004 0.000 0.641 119 G HN 0.566 nan 8.290 nan 0.000 0.533 120 R N 0.179 120.681 120.500 0.003 0.000 2.711 120 R HA 0.661 5.001 4.340 0.000 0.000 0.284 120 R C -0.344 175.958 176.300 0.003 0.000 0.968 120 R CA -0.810 55.291 56.100 0.003 0.000 0.924 120 R CB 1.599 31.901 30.300 0.003 0.000 1.162 120 R HN 0.434 nan 8.270 nan 0.000 0.465 121 E N 2.064 122.266 120.200 0.003 0.000 3.666 121 E HA 0.092 4.442 4.350 0.000 0.000 0.230 121 E C -0.766 175.835 176.600 0.002 0.000 1.235 121 E CA -0.262 56.139 56.400 0.003 0.000 1.096 121 E CB 0.474 30.175 29.700 0.003 0.000 1.287 121 E HN 0.299 nan 8.360 nan 0.000 0.406 122 E N 1.978 122.180 120.200 0.002 0.000 2.892 122 E HA -0.110 4.240 4.350 0.000 0.000 0.273 122 E C -1.562 175.039 176.600 0.002 0.000 0.921 122 E CA -0.128 56.273 56.400 0.002 0.000 0.968 122 E CB 0.315 30.016 29.700 0.002 0.000 0.941 122 E HN 0.445 nan 8.360 nan 0.000 0.492 123 P HA 0.152 nan 4.420 nan 0.000 0.258 123 P C -0.204 177.097 177.300 0.002 0.000 1.416 123 P CA 0.234 63.335 63.100 0.002 0.000 0.927 123 P CB 0.717 32.418 31.700 0.002 0.000 1.444 124 E N 1.236 121.437 120.200 0.002 0.000 2.264 124 E HA 0.427 4.777 4.350 0.000 0.000 0.260 124 E C -2.614 173.987 176.600 0.003 0.000 0.961 124 E CA -2.485 53.917 56.400 0.003 0.000 0.834 124 E CB 0.888 30.590 29.700 0.003 0.000 1.230 124 E HN 0.076 nan 8.360 nan 0.000 0.412 125 P HA 0.035 nan 4.420 nan 0.000 0.275 125 P C 0.158 177.461 177.300 0.004 0.000 1.228 125 P CA -0.366 62.736 63.100 0.004 0.000 0.786 125 P CB 0.546 32.248 31.700 0.004 0.000 0.927 126 C N 5.393 124.695 119.300 0.004 0.000 2.633 126 C HA 0.112 4.572 4.460 0.000 0.000 0.415 126 C C -0.990 174.003 174.990 0.005 0.000 1.393 126 C CA -1.100 57.920 59.018 0.004 0.000 1.700 126 C CB -1.052 26.691 27.740 0.004 0.000 2.541 126 C HN 0.450 nan 8.230 nan 0.000 0.603 127 P HA -0.022 nan 4.420 nan 0.000 0.233 127 P C 1.222 178.526 177.300 0.006 0.000 1.167 127 P CA 1.095 64.198 63.100 0.005 0.000 0.770 127 P CB -0.012 31.691 31.700 0.005 0.000 0.837 128 K N -0.018 120.386 120.400 0.006 0.000 2.137 128 K HA -0.028 4.292 4.320 0.000 0.000 0.202 128 K C 1.188 177.793 176.600 0.007 0.000 1.052 128 K CA 1.419 57.709 56.287 0.006 0.000 0.961 128 K CB -0.049 32.454 32.500 0.005 0.000 0.741 128 K HN 0.234 nan 8.250 nan 0.000 0.452 129 C N -0.544 118.760 119.300 0.007 0.000 3.243 129 C HA 0.421 4.881 4.460 0.000 0.000 0.286 129 C C 0.640 175.635 174.990 0.008 0.000 1.373 129 C CA -0.869 58.153 59.018 0.008 0.000 1.749 129 C CB -0.770 26.974 27.740 0.007 0.000 2.313 129 C HN 0.534 nan 8.230 nan 0.000 0.644 130 L N 1.585 122.813 121.223 0.008 0.000 3.839 130 L HA -0.071 4.269 4.340 0.000 0.000 0.416 130 L C 1.271 178.145 176.870 0.007 0.000 1.195 130 L CA 1.489 56.334 54.840 0.007 0.000 0.946 130 L CB -1.422 40.642 42.059 0.009 0.000 1.891 130 L HN 1.424 nan 8.230 nan 0.000 0.963 131 G N -1.673 107.130 108.800 0.006 0.000 2.176 131 G HA2 -0.379 3.581 3.960 0.000 0.000 0.253 131 G HA3 -0.379 3.581 3.960 0.000 0.000 0.253 131 G C 1.029 175.932 174.900 0.006 0.000 0.979 131 G CA 0.471 45.574 45.100 0.005 0.000 0.641 131 G HN 0.537 nan 8.290 nan 0.000 0.530 132 K N -0.033 120.371 120.400 0.007 0.000 2.305 132 K HA 0.338 4.658 4.320 0.000 0.000 0.199 132 K C 2.109 178.713 176.600 0.006 0.000 1.047 132 K CA 0.791 57.082 56.287 0.007 0.000 0.976 132 K CB -0.072 32.433 32.500 0.008 0.000 0.765 132 K HN 1.300 nan 8.250 nan 0.000 0.474 133 G N 1.213 110.017 108.800 0.006 0.000 2.179 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 133 G C 0.102 175.005 174.900 0.006 0.000 0.977 133 G CA 0.424 45.527 45.100 0.005 0.000 0.641 133 G HN 0.269 nan 8.290 nan 0.000 0.533 134 V N -1.495 118.423 119.914 0.007 0.000 3.049 134 V HA 0.893 5.013 4.120 0.000 0.000 0.309 134 V C 0.072 176.171 176.094 0.009 0.000 1.148 134 V CA -1.028 61.277 62.300 0.008 0.000 0.990 134 V CB 2.090 33.918 31.823 0.008 0.000 1.039 134 V HN 1.108 nan 8.190 nan 0.000 0.430 135 I N 0.377 120.952 120.570 0.009 0.000 2.797 135 I HA 0.715 4.885 4.170 0.000 0.000 0.307 135 I C -0.587 175.537 176.117 0.011 0.000 1.033 135 I CA -1.165 60.141 61.300 0.010 0.000 1.071 135 I CB 2.046 40.051 38.000 0.008 0.000 1.255 135 I HN 0.610 nan 8.210 nan 0.000 0.445 136 L N 2.824 124.055 121.223 0.014 0.000 2.417 136 L HA 0.369 4.709 4.340 0.000 0.000 0.268 136 L C 0.939 177.816 176.870 0.012 0.000 1.158 136 L CA -0.382 54.468 54.840 0.016 0.000 0.819 136 L CB 1.226 43.298 42.059 0.022 0.000 1.112 136 L HN 0.847 nan 8.230 nan 0.000 0.458 137 T N -1.109 113.452 114.554 0.012 0.000 2.814 137 T HA 0.383 4.734 4.350 0.000 0.000 0.284 137 T C 1.124 175.829 174.700 0.008 0.000 0.998 137 T CA -0.146 61.959 62.100 0.008 0.000 0.935 137 T CB 1.266 70.138 68.868 0.006 0.000 1.167 137 T HN 0.608 nan 8.240 nan 0.000 0.545 138 A N -0.196 122.626 122.820 0.003 0.000 1.969 138 A HA -0.043 4.277 4.320 0.000 0.000 0.218 138 A C 2.372 179.958 177.584 0.003 0.000 1.169 138 A CA 1.817 53.853 52.037 -0.001 0.000 0.635 138 A CB -1.156 17.840 19.000 -0.006 0.000 0.810 138 A HN 0.850 nan 8.150 nan 0.000 0.445 139 Q N -0.038 119.764 119.800 0.004 0.000 2.083 139 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 139 Q C 1.926 177.938 176.000 0.019 0.000 0.969 139 Q CA 2.096 57.903 55.803 0.006 0.000 0.838 139 Q CB -0.960 27.779 28.738 0.002 0.000 0.900 139 Q HN 0.440 nan 8.270 nan 0.000 0.436 140 G N -0.520 108.293 108.800 0.022 0.000 2.402 140 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 140 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 140 G C 1.571 176.499 174.900 0.047 0.000 1.162 140 G CA 0.909 46.029 45.100 0.032 0.000 0.777 140 G HN 0.447 nan 8.290 nan 0.000 0.539 141 S N -0.223 115.501 115.700 0.041 0.000 2.402 141 S HA -0.088 4.382 4.470 0.000 0.000 0.229 141 S C 2.483 177.132 174.600 0.082 0.000 1.021 141 S CA 2.066 60.298 58.200 0.053 0.000 0.974 141 S CB -0.459 62.756 63.200 0.026 0.000 0.800 141 S HN 0.348 nan 8.310 nan 0.000 0.484 142 T N 2.682 117.272 114.554 0.059 0.000 2.737 142 T HA 0.062 4.412 4.350 0.000 0.000 0.265 142 T C 1.713 176.498 174.700 0.141 0.000 1.038 142 T CA 1.400 63.545 62.100 0.075 0.000 1.144 142 T CB -0.342 68.539 68.868 0.023 0.000 0.866 142 T HN 0.309 nan 8.240 nan 0.000 0.434 143 L N 0.251 121.541 121.223 0.111 0.000 2.027 143 L HA -0.040 4.300 4.340 0.000 0.000 0.206 143 L C 2.471 179.459 176.870 0.196 0.000 1.074 143 L CA 0.804 55.734 54.840 0.149 0.000 0.745 143 L CB -0.575 41.539 42.059 0.092 0.000 0.898 143 L HN 0.206 nan 8.230 nan 0.000 0.433 144 L N -0.550 120.756 121.223 0.139 0.000 2.012 144 L HA -0.291 4.049 4.340 0.000 0.000 0.210 144 L C 2.724 179.668 176.870 0.123 0.000 1.073 144 L CA 1.887 56.793 54.840 0.109 0.000 0.748 144 L CB -0.932 41.175 42.059 0.079 0.000 0.891 144 L HN 0.304 nan 8.230 nan 0.000 0.431 145 H N -1.472 117.642 119.070 0.074 0.000 2.352 145 H HA -0.266 4.290 4.556 0.000 0.000 0.299 145 H C 2.150 177.534 175.328 0.093 0.000 1.097 145 H CA 2.316 58.400 56.048 0.059 0.000 1.311 145 H CB -0.250 29.548 29.762 0.061 0.000 1.377 145 H HN 0.456 nan 8.280 nan 0.000 0.504 146 F N 1.410 121.416 119.950 0.094 0.000 2.102 146 F HA -0.200 4.327 4.527 0.000 0.000 0.298 146 F C 2.426 178.271 175.800 0.075 0.000 1.105 146 F CA 1.133 59.194 58.000 0.101 0.000 1.239 146 F CB -0.530 38.543 39.000 0.123 0.000 0.991 146 F HN 0.054 nan 8.300 nan 0.000 0.474 147 I N 0.882 121.421 120.570 -0.052 0.000 2.163 147 I HA -0.300 3.870 4.170 0.000 0.000 0.243 147 I C 2.243 178.225 176.117 -0.225 0.000 1.085 147 I CA 1.625 62.821 61.300 -0.172 0.000 1.347 147 I CB -1.447 36.545 38.000 -0.013 0.000 1.044 147 I HN 0.230 nan 8.210 nan 0.000 0.408 148 K N 0.691 120.970 120.400 -0.203 0.000 2.097 148 K HA -0.219 4.101 4.320 0.000 0.000 0.206 148 K C 2.123 178.426 176.600 -0.495 0.000 1.049 148 K CA 1.320 57.449 56.287 -0.263 0.000 0.933 148 K CB -0.205 32.172 32.500 -0.204 0.000 0.717 148 K HN 0.237 nan 8.250 nan 0.000 0.442 149 K N 0.495 120.554 120.400 -0.569 0.000 2.097 149 K HA -0.164 4.156 4.320 0.000 0.000 0.206 149 K C 1.635 177.736 176.600 -0.832 0.000 1.049 149 K CA 1.348 57.179 56.287 -0.760 0.000 0.933 149 K CB 0.072 32.148 32.500 -0.707 0.000 0.717 149 K HN 0.331 nan 8.250 nan 0.000 0.442 150 H N -1.016 117.750 119.070 -0.505 0.000 2.592 150 H HA 0.130 4.686 4.556 -0.000 0.000 0.265 150 H C 1.659 176.848 175.328 -0.231 0.000 0.955 150 H CA 0.701 56.530 56.048 -0.364 0.000 1.175 150 H CB 0.614 30.095 29.762 -0.468 0.000 1.433 150 H HN 0.230 nan 8.280 nan 0.000 0.537 151 I N -1.344 119.131 120.570 -0.158 0.000 3.345 151 I HA 0.022 4.192 4.170 0.000 0.000 0.258 151 I C 0.252 176.398 176.117 0.050 0.000 1.134 151 I CA 0.194 61.467 61.300 -0.045 0.000 1.457 151 I CB 0.526 38.493 38.000 -0.055 0.000 1.425 151 I HN 0.150 nan 8.210 nan 0.000 0.461 152 H N 0.000 119.014 119.070 -0.093 0.000 2.539 152 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 152 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 152 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496