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 2vwo_1_L DATA FIRST_RESID 88 DATA SEQUENCE LcSLDNGDcD QFcXXXXXXV VcScARGYTL AXXXKAcIPT GPYPCGKQTL DATA SEQUENCE ER 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 0.000 176.874 176.870 0.007 0.000 1.165 88 L CA 0.000 54.843 54.840 0.005 0.000 0.813 88 L CB 0.000 42.061 42.059 0.004 0.000 0.961 89 c N -0.544 118.061 118.600 0.009 0.000 2.491 89 c HA -0.066 4.504 4.570 -0.000 0.000 0.277 89 c C 2.540 176.636 174.090 0.010 0.000 1.455 89 c CA 0.755 57.091 56.329 0.013 0.000 1.758 89 c CB -0.574 41.947 42.510 0.018 0.000 1.745 89 c HN 0.936 nan 8.230 nan 0.000 0.558 90 S N 0.148 115.852 115.700 0.007 0.000 2.402 90 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 90 S C 0.530 175.132 174.600 0.005 0.000 1.030 90 S CA 1.073 59.276 58.200 0.005 0.000 1.003 90 S CB -0.152 63.050 63.200 0.003 0.000 0.813 90 S HN 0.655 nan 8.310 nan 0.000 0.477 91 L N 1.865 123.091 121.223 0.004 0.000 2.372 91 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 91 L C -0.549 176.323 176.870 0.003 0.000 0.989 91 L CA -0.487 54.355 54.840 0.003 0.000 0.841 91 L CB 1.601 43.661 42.059 0.002 0.000 1.225 91 L HN 0.036 nan 8.230 nan 0.000 0.414 92 D N 2.006 122.408 120.400 0.003 0.000 3.041 92 D HA -0.226 4.414 4.640 -0.000 0.000 0.220 92 D C 0.562 176.863 176.300 0.002 0.000 1.157 92 D CA 1.192 55.193 54.000 0.001 0.000 0.876 92 D CB -0.687 40.112 40.800 -0.001 0.000 1.107 92 D HN 0.892 nan 8.370 nan 0.000 0.422 93 N N -0.799 117.905 118.700 0.007 0.000 2.741 93 N HA -0.225 4.514 4.740 -0.000 0.000 0.251 93 N C 0.773 176.289 175.510 0.011 0.000 1.112 93 N CA 2.310 55.367 53.050 0.012 0.000 0.750 93 N CB -1.269 37.223 38.487 0.009 0.000 1.119 93 N HN 0.847 nan 8.380 nan 0.000 0.561 94 G N -0.079 108.726 108.800 0.008 0.000 2.258 94 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.274 94 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.274 94 G C 0.420 175.321 174.900 0.002 0.000 1.021 94 G CA 0.710 45.814 45.100 0.007 0.000 0.798 94 G HN 0.695 nan 8.290 nan 0.000 0.507 95 D N -3.015 117.384 120.400 -0.001 0.000 2.946 95 D HA -0.222 4.418 4.640 -0.000 0.000 0.202 95 D C 1.122 177.414 176.300 -0.014 0.000 1.068 95 D CA 1.391 55.387 54.000 -0.007 0.000 1.011 95 D CB -2.098 38.698 40.800 -0.006 0.000 1.105 95 D HN 0.820 nan 8.370 nan 0.000 0.425 96 c N 1.503 120.096 118.600 -0.011 0.000 2.657 96 c HA 0.024 4.594 4.570 -0.000 0.000 0.420 96 c C 2.029 176.090 174.090 -0.049 0.000 1.323 96 c CA -0.261 56.053 56.329 -0.025 0.000 1.894 96 c CB 0.520 43.026 42.510 -0.008 0.000 2.681 96 c HN 0.180 nan 8.230 nan 0.000 0.613 97 D N -0.071 120.279 120.400 -0.082 0.000 2.224 97 D HA -0.025 4.614 4.640 -0.000 0.000 0.205 97 D C 1.645 177.844 176.300 -0.169 0.000 0.965 97 D CA 1.383 55.315 54.000 -0.113 0.000 0.852 97 D CB 0.329 41.051 40.800 -0.130 0.000 0.947 97 D HN 0.729 nan 8.370 nan 0.000 0.494 98 Q N -1.493 118.175 119.800 -0.220 0.000 2.282 98 Q HA 0.221 4.561 4.340 -0.000 0.000 0.193 98 Q C -0.395 175.528 176.000 -0.129 0.000 0.742 98 Q CA -0.612 54.986 55.803 -0.343 0.000 0.560 98 Q CB 0.439 28.727 28.738 -0.749 0.000 2.766 98 Q HN -0.035 nan 8.270 nan 0.000 0.318 99 F N 0.583 120.496 119.950 -0.061 0.000 2.389 99 F HA 0.427 4.954 4.527 0.000 0.000 0.337 99 F C 0.367 176.150 175.800 -0.028 0.000 1.112 99 F CA -1.428 56.549 58.000 -0.039 0.000 1.192 99 F CB 0.799 39.780 39.000 -0.031 0.000 1.185 99 F HN 0.316 nan 8.300 nan 0.000 0.552 108 V N 1.442 121.369 119.914 0.021 0.000 2.733 108 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 108 V C -0.501 175.614 176.094 0.036 0.000 1.084 108 V CA -0.544 61.771 62.300 0.025 0.000 0.905 108 V CB 2.039 33.878 31.823 0.026 0.000 1.010 108 V HN 1.044 nan 8.190 nan 0.000 0.424 109 c N 2.849 121.469 118.600 0.034 0.000 2.365 109 c HA 0.890 5.460 4.570 -0.000 0.000 0.349 109 c C 0.600 174.725 174.090 0.057 0.000 1.191 109 c CA -0.316 56.036 56.329 0.039 0.000 2.114 109 c CB 1.337 43.852 42.510 0.010 0.000 2.367 109 c HN 0.967 nan 8.230 nan 0.000 0.530 110 S N -0.008 115.745 115.700 0.089 0.000 2.632 110 S HA 0.793 5.263 4.470 -0.000 0.000 0.289 110 S C -1.027 173.547 174.600 -0.044 0.000 1.115 110 S CA -0.581 57.695 58.200 0.126 0.000 0.889 110 S CB 1.231 64.625 63.200 0.323 0.000 1.116 110 S HN 0.848 nan 8.310 nan 0.000 0.486 111 c N 0.939 119.493 118.600 -0.076 0.000 2.971 111 c HA 0.944 5.514 4.570 -0.000 0.000 0.310 111 c C 0.860 174.824 174.090 -0.211 0.000 1.285 111 c CA -0.874 55.246 56.329 -0.348 0.000 1.593 111 c CB 1.065 43.465 42.510 -0.183 0.000 2.076 111 c HN 1.081 nan 8.230 nan 0.000 0.472 112 A N 0.924 123.535 122.820 -0.348 0.000 2.296 112 A HA 0.579 4.899 4.320 -0.000 0.000 0.264 112 A C 0.342 178.057 177.584 0.219 0.000 1.097 112 A CA -0.189 51.889 52.037 0.069 0.000 0.811 112 A CB 0.161 19.189 19.000 0.046 0.000 1.072 112 A HN 0.909 nan 8.150 nan 0.000 0.495 113 R N -0.510 120.115 120.500 0.209 0.000 2.640 113 R HA 0.322 4.662 4.340 -0.000 0.000 0.270 113 R C 1.108 177.500 176.300 0.155 0.000 1.024 113 R CA 1.496 57.691 56.100 0.159 0.000 1.085 113 R CB -0.103 30.264 30.300 0.112 0.000 0.963 113 R HN 1.725 nan 8.270 nan 0.000 0.426 114 G N 2.124 110.957 108.800 0.055 0.000 2.157 114 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 114 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 114 G C -0.873 173.836 174.900 -0.318 0.000 0.982 114 G CA 0.073 45.103 45.100 -0.117 0.000 0.650 114 G HN 0.584 nan 8.290 nan 0.000 0.527 115 Y N 0.131 120.419 120.300 -0.019 0.000 2.553 115 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 115 Y C 0.540 176.423 175.900 -0.028 0.000 1.019 115 Y CA -0.173 57.905 58.100 -0.036 0.000 1.032 115 Y CB 2.219 40.638 38.460 -0.068 0.000 1.284 115 Y HN 0.280 nan 8.280 nan 0.000 0.466 116 T N 0.098 114.733 114.554 0.135 0.000 2.908 116 T HA 0.503 4.852 4.350 -0.000 0.000 0.290 116 T C -1.148 173.586 174.700 0.057 0.000 1.034 116 T CA -0.881 61.264 62.100 0.075 0.000 1.010 116 T CB 1.802 70.694 68.868 0.040 0.000 1.068 116 T HN 0.428 nan 8.240 nan 0.000 0.481 117 L N 2.743 123.985 121.223 0.032 0.000 2.418 117 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 117 L C 0.742 177.621 176.870 0.013 0.000 1.135 117 L CA 0.050 54.898 54.840 0.013 0.000 0.870 117 L CB -0.654 41.412 42.059 0.011 0.000 1.154 117 L HN 1.015 nan 8.230 nan 0.000 0.462 123 A N 1.027 123.831 122.820 -0.026 0.000 2.327 123 A HA 0.456 4.776 4.320 -0.000 0.000 0.255 123 A C -0.243 177.319 177.584 -0.038 0.000 1.099 123 A CA 0.253 52.269 52.037 -0.034 0.000 0.801 123 A CB 0.106 19.095 19.000 -0.017 0.000 1.062 123 A HN 0.469 nan 8.150 nan 0.000 0.496 124 c N 0.489 119.060 118.600 -0.048 0.000 2.408 124 c HA 0.636 5.206 4.570 -0.000 0.000 0.321 124 c C -0.222 173.940 174.090 0.119 0.000 1.245 124 c CA -0.309 56.008 56.329 -0.019 0.000 1.523 124 c CB -0.225 42.155 42.510 -0.217 0.000 2.178 124 c HN 0.623 nan 8.230 nan 0.000 0.488 125 I N 4.450 125.122 120.570 0.169 0.000 2.406 125 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 125 I C -2.355 173.825 176.117 0.105 0.000 0.999 125 I CA -2.013 59.366 61.300 0.132 0.000 1.124 125 I CB 1.592 39.621 38.000 0.047 0.000 1.289 125 I HN 0.296 nan 8.210 nan 0.000 0.441 126 P HA 0.025 nan 4.420 nan 0.000 0.267 126 P C 0.647 177.832 177.300 -0.191 0.000 1.200 126 P CA -0.031 62.871 63.100 -0.330 0.000 0.772 126 P CB 0.518 32.042 31.700 -0.294 0.000 0.855 127 T N -0.862 113.566 114.554 -0.211 0.000 3.069 127 T HA 0.448 4.798 4.350 -0.000 0.000 0.252 127 T C 0.672 175.305 174.700 -0.111 0.000 1.053 127 T CA 0.037 62.068 62.100 -0.116 0.000 0.964 127 T CB -0.254 68.569 68.868 -0.076 0.000 1.005 127 T HN 0.504 nan 8.240 nan 0.000 0.532 128 G N 1.387 110.095 108.800 -0.152 0.000 2.645 128 G HA2 0.556 4.515 3.960 -0.000 0.000 0.292 128 G HA3 0.556 4.515 3.960 -0.000 0.000 0.292 128 G C -2.376 172.406 174.900 -0.197 0.000 1.415 128 G CA -1.027 43.995 45.100 -0.130 0.000 0.785 128 G HN -0.142 nan 8.290 nan 0.000 0.483 129 P HA 0.068 nan 4.420 nan 0.000 0.225 129 P C -0.471 176.369 177.300 -0.766 0.000 1.156 129 P CA 0.897 63.689 63.100 -0.513 0.000 0.787 129 P CB 0.196 31.527 31.700 -0.614 0.000 0.802 130 Y N 1.353 121.608 120.300 -0.075 0.000 2.495 130 Y HA 0.343 4.893 4.550 -0.000 0.000 0.362 130 Y C -1.881 173.964 175.900 -0.092 0.000 0.956 130 Y CA -2.890 55.171 58.100 -0.064 0.000 1.127 130 Y CB -0.129 38.308 38.460 -0.038 0.000 1.173 130 Y HN 0.023 nan 8.280 nan 0.000 0.639 131 P HA 0.098 nan 4.420 nan 0.000 0.272 131 P C 0.254 177.548 177.300 -0.011 0.000 1.230 131 P CA -0.301 62.665 63.100 -0.223 0.000 0.788 131 P CB 1.025 32.329 31.700 -0.661 0.000 0.949 132 C N -0.680 118.669 119.300 0.081 0.000 2.679 132 C HA 0.527 4.987 4.460 -0.000 0.000 0.417 132 C C 1.568 176.688 174.990 0.217 0.000 1.302 132 C CA 0.420 59.538 59.018 0.166 0.000 1.973 132 C CB -1.077 26.770 27.740 0.178 0.000 2.715 132 C HN 1.025 nan 8.230 nan 0.000 0.628 133 G N 1.996 110.880 108.800 0.140 0.000 2.168 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 133 G C -0.174 174.793 174.900 0.110 0.000 0.997 133 G CA 0.498 45.665 45.100 0.112 0.000 0.708 133 G HN 0.891 nan 8.290 nan 0.000 0.520 134 K N 0.358 120.830 120.400 0.120 0.000 2.270 134 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 134 K C 0.578 177.228 176.600 0.082 0.000 0.936 134 K CA -0.604 55.743 56.287 0.099 0.000 0.809 134 K CB 1.454 34.017 32.500 0.105 0.000 1.131 134 K HN 0.472 nan 8.250 nan 0.000 0.427 135 Q N 0.957 120.795 119.800 0.064 0.000 2.364 135 Q HA 0.073 4.413 4.340 -0.000 0.000 0.267 135 Q C 0.231 176.274 176.000 0.072 0.000 0.999 135 Q CA 0.243 56.082 55.803 0.059 0.000 0.886 135 Q CB 0.469 29.233 28.738 0.042 0.000 1.243 135 Q HN 0.577 nan 8.270 nan 0.000 0.415 136 T N -0.004 114.605 114.554 0.091 0.000 2.889 136 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 136 T C -0.160 174.594 174.700 0.091 0.000 0.995 136 T CA -0.773 61.407 62.100 0.134 0.000 1.092 136 T CB 0.512 69.507 68.868 0.211 0.000 0.954 136 T HN 0.362 nan 8.240 nan 0.000 0.506 137 L N 2.067 123.337 121.223 0.078 0.000 2.334 137 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 137 L C 1.547 178.452 176.870 0.058 0.000 1.013 137 L CA -0.999 53.870 54.840 0.048 0.000 0.816 137 L CB 1.729 43.799 42.059 0.018 0.000 1.278 137 L HN 0.727 nan 8.230 nan 0.000 0.431 138 E N 1.499 121.725 120.200 0.044 0.000 2.077 138 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 138 E C 0.652 177.272 176.600 0.033 0.000 0.989 138 E CA 1.563 57.990 56.400 0.045 0.000 0.800 138 E CB 0.335 30.052 29.700 0.030 0.000 0.746 138 E HN 0.641 nan 8.360 nan 0.000 0.452 139 R N 0.000 120.510 120.500 0.016 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535