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 2vwn_1_L DATA FIRST_RESID 88 DATA SEQUENCE LcSLDNGDcD QFcHEXXXXV 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 0.000 176.862 176.870 -0.013 0.000 1.165 88 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 88 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 89 c N -0.445 118.142 118.600 -0.021 0.000 2.430 89 c HA -0.092 4.478 4.570 -0.000 0.000 0.288 89 c C 2.444 176.528 174.090 -0.010 0.000 1.448 89 c CA 1.286 57.608 56.329 -0.012 0.000 1.784 89 c CB -0.630 41.868 42.510 -0.020 0.000 1.776 89 c HN 0.862 nan 8.230 nan 0.000 0.547 90 S N -0.389 115.301 115.700 -0.016 0.000 2.561 90 S HA 0.203 4.673 4.470 -0.000 0.000 0.225 90 S C 0.405 175.000 174.600 -0.008 0.000 0.977 90 S CA 0.419 58.611 58.200 -0.012 0.000 0.926 90 S CB -0.107 63.084 63.200 -0.016 0.000 0.769 90 S HN 0.593 nan 8.310 nan 0.000 0.533 91 L N 2.229 123.449 121.223 -0.006 0.000 2.345 91 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 91 L C -0.651 176.218 176.870 -0.003 0.000 0.999 91 L CA -0.576 54.261 54.840 -0.004 0.000 0.849 91 L CB 1.286 43.343 42.059 -0.004 0.000 1.220 91 L HN 0.029 nan 8.230 nan 0.000 0.422 92 D N 2.133 122.532 120.400 -0.002 0.000 2.772 92 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 92 D C 0.652 176.952 176.300 -0.001 0.000 1.143 92 D CA 1.090 55.089 54.000 -0.002 0.000 0.700 92 D CB -0.804 39.994 40.800 -0.003 0.000 1.076 92 D HN 0.905 nan 8.370 nan 0.000 0.430 93 N N -0.690 118.012 118.700 0.002 0.000 2.693 93 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 93 N C 0.899 176.415 175.510 0.010 0.000 1.119 93 N CA 2.444 55.499 53.050 0.009 0.000 0.717 93 N CB -1.099 37.394 38.487 0.009 0.000 1.071 93 N HN 0.880 nan 8.380 nan 0.000 0.555 94 G N -0.574 108.229 108.800 0.005 0.000 2.168 94 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 94 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 94 G C 0.436 175.339 174.900 0.005 0.000 0.997 94 G CA 0.582 45.686 45.100 0.007 0.000 0.708 94 G HN 0.685 nan 8.290 nan 0.000 0.520 95 D N -2.709 117.691 120.400 0.000 0.000 2.946 95 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 95 D C 1.086 177.380 176.300 -0.009 0.000 1.068 95 D CA 1.383 55.381 54.000 -0.004 0.000 1.011 95 D CB -2.021 38.778 40.800 -0.002 0.000 1.105 95 D HN 0.818 nan 8.370 nan 0.000 0.425 96 c N 1.007 119.603 118.600 -0.006 0.000 2.676 96 c HA 0.085 4.655 4.570 -0.000 0.000 0.416 96 c C 2.061 176.123 174.090 -0.047 0.000 1.299 96 c CA -0.352 55.965 56.329 -0.019 0.000 2.048 96 c CB 0.682 43.193 42.510 0.001 0.000 2.713 96 c HN 0.178 nan 8.230 nan 0.000 0.624 97 D N -0.461 119.891 120.400 -0.081 0.000 2.194 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 97 D C 1.662 177.855 176.300 -0.178 0.000 0.964 97 D CA 1.372 55.304 54.000 -0.113 0.000 0.846 97 D CB 0.331 41.057 40.800 -0.123 0.000 0.962 97 D HN 0.716 nan 8.370 nan 0.000 0.490 98 Q N -1.391 118.261 119.800 -0.247 0.000 2.898 98 Q HA 0.233 4.573 4.340 -0.000 0.000 0.212 98 Q C -0.316 175.579 176.000 -0.175 0.000 1.077 98 Q CA -0.644 54.927 55.803 -0.386 0.000 0.387 98 Q CB 0.245 28.475 28.738 -0.846 0.000 4.985 98 Q HN -0.022 nan 8.270 nan 0.000 0.324 99 F N 0.756 120.680 119.950 -0.043 0.000 2.450 99 F HA 0.345 4.872 4.527 0.000 0.000 0.339 99 F C 0.219 176.024 175.800 0.008 0.000 1.146 99 F CA -1.419 56.574 58.000 -0.010 0.000 1.267 99 F CB 0.552 39.551 39.000 -0.000 0.000 1.178 99 F HN 0.237 nan 8.300 nan 0.000 0.585 100 c N 3.590 122.335 118.600 0.240 0.000 2.608 100 c HA 0.598 5.168 4.570 -0.000 0.000 0.325 100 c C -0.851 173.334 174.090 0.159 0.000 1.147 100 c CA -0.217 56.201 56.329 0.147 0.000 1.359 100 c CB 0.656 43.214 42.510 0.080 0.000 1.912 100 c HN 0.945 nan 8.230 nan 0.000 0.466 101 H N 2.030 121.127 119.070 0.046 0.000 2.943 101 H HA 0.614 5.169 4.556 -0.000 0.000 0.323 101 H C -1.003 174.336 175.328 0.018 0.000 1.296 101 H CA -0.222 55.840 56.048 0.024 0.000 1.155 101 H CB 2.396 32.169 29.762 0.018 0.000 1.882 101 H HN 0.818 nan 8.280 nan 0.000 0.553 108 V N 2.705 122.663 119.914 0.074 0.000 2.524 108 V HA 0.452 4.572 4.120 -0.000 0.000 0.297 108 V C -0.126 176.022 176.094 0.090 0.000 1.035 108 V CA -0.528 61.817 62.300 0.075 0.000 0.867 108 V CB 1.761 33.633 31.823 0.082 0.000 1.004 108 V HN 1.033 nan 8.190 nan 0.000 0.426 109 c N 3.032 121.672 118.600 0.066 0.000 2.382 109 c HA 0.854 5.424 4.570 -0.000 0.000 0.363 109 c C 0.843 174.982 174.090 0.082 0.000 1.213 109 c CA -0.188 56.182 56.329 0.068 0.000 2.363 109 c CB 1.165 43.691 42.510 0.027 0.000 2.397 109 c HN 0.916 nan 8.230 nan 0.000 0.573 110 S N -0.691 115.072 115.700 0.105 0.000 2.618 110 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 110 S C -1.153 173.419 174.600 -0.046 0.000 1.138 110 S CA -0.444 57.841 58.200 0.143 0.000 0.844 110 S CB 1.351 64.766 63.200 0.358 0.000 1.127 110 S HN 0.867 nan 8.310 nan 0.000 0.474 111 c N 1.424 119.989 118.600 -0.059 0.000 2.889 111 c HA 0.902 5.471 4.570 -0.000 0.000 0.307 111 c C 0.765 174.777 174.090 -0.130 0.000 1.251 111 c CA -1.003 55.130 56.329 -0.327 0.000 1.593 111 c CB 0.958 43.386 42.510 -0.136 0.000 2.104 111 c HN 1.058 nan 8.230 nan 0.000 0.476 112 A N 1.491 124.142 122.820 -0.283 0.000 2.466 112 A HA 0.413 4.733 4.320 -0.000 0.000 0.238 112 A C 0.569 178.297 177.584 0.240 0.000 1.074 112 A CA 0.048 52.172 52.037 0.145 0.000 0.774 112 A CB 0.137 19.194 19.000 0.094 0.000 1.015 112 A HN 0.950 nan 8.150 nan 0.000 0.498 113 R N 0.366 120.999 120.500 0.222 0.000 2.566 113 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 113 R C 1.210 177.617 176.300 0.178 0.000 0.981 113 R CA 1.567 57.766 56.100 0.165 0.000 1.091 113 R CB -0.268 30.104 30.300 0.120 0.000 0.924 113 R HN 1.827 nan 8.270 nan 0.000 0.411 114 G N 2.242 111.100 108.800 0.097 0.000 2.213 114 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 114 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 114 G C -0.740 174.059 174.900 -0.168 0.000 0.991 114 G CA 0.131 45.212 45.100 -0.031 0.000 0.629 114 G HN 0.588 nan 8.290 nan 0.000 0.517 115 Y N 1.131 121.425 120.300 -0.011 0.000 2.509 115 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 115 Y C 0.723 176.610 175.900 -0.022 0.000 1.038 115 Y CA -0.047 58.036 58.100 -0.029 0.000 1.089 115 Y CB 2.199 40.622 38.460 -0.061 0.000 1.241 115 Y HN 0.256 nan 8.280 nan 0.000 0.468 116 T N 0.148 114.783 114.554 0.136 0.000 2.887 116 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 116 T C -1.026 173.713 174.700 0.064 0.000 1.021 116 T CA -0.898 61.249 62.100 0.078 0.000 1.000 116 T CB 1.578 70.469 68.868 0.040 0.000 1.034 116 T HN 0.393 nan 8.240 nan 0.000 0.467 117 L N 3.136 124.383 121.223 0.039 0.000 2.477 117 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 117 L C 0.864 177.745 176.870 0.018 0.000 1.157 117 L CA -0.046 54.806 54.840 0.020 0.000 0.889 117 L CB -0.929 41.140 42.059 0.017 0.000 1.158 117 L HN 1.040 nan 8.230 nan 0.000 0.473 123 A N 1.339 124.146 122.820 -0.022 0.000 2.448 123 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 123 A C -0.089 177.479 177.584 -0.028 0.000 1.080 123 A CA 0.410 52.430 52.037 -0.029 0.000 0.779 123 A CB -0.091 18.901 19.000 -0.013 0.000 1.026 123 A HN 0.467 nan 8.150 nan 0.000 0.499 124 c N 1.306 119.884 118.600 -0.037 0.000 2.379 124 c HA 0.587 5.157 4.570 -0.000 0.000 0.323 124 c C 0.006 174.183 174.090 0.146 0.000 1.262 124 c CA -0.360 55.973 56.329 0.005 0.000 1.581 124 c CB -0.332 42.075 42.510 -0.172 0.000 2.221 124 c HN 0.626 nan 8.230 nan 0.000 0.497 125 I N 4.868 125.539 120.570 0.168 0.000 2.339 125 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 125 I C -2.275 173.881 176.117 0.064 0.000 0.994 125 I CA -1.932 59.440 61.300 0.121 0.000 1.191 125 I CB 1.129 39.153 38.000 0.041 0.000 1.343 125 I HN 0.308 nan 8.210 nan 0.000 0.458 126 P HA 0.028 nan 4.420 nan 0.000 0.266 126 P C 0.662 177.826 177.300 -0.227 0.000 1.195 126 P CA -0.030 62.845 63.100 -0.375 0.000 0.768 126 P CB 0.496 32.027 31.700 -0.281 0.000 0.838 127 T N -0.654 113.750 114.554 -0.250 0.000 3.069 127 T HA 0.474 4.824 4.350 -0.000 0.000 0.252 127 T C 0.669 175.297 174.700 -0.120 0.000 1.053 127 T CA -0.079 61.939 62.100 -0.138 0.000 0.964 127 T CB -0.216 68.593 68.868 -0.099 0.000 1.005 127 T HN 0.519 nan 8.240 nan 0.000 0.532 128 G N 1.478 110.186 108.800 -0.154 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 -2.412 172.380 174.900 -0.180 0.000 1.415 128 G CA -1.067 43.960 45.100 -0.121 0.000 0.785 128 G HN -0.130 nan 8.290 nan 0.000 0.483 129 P HA 0.111 nan 4.420 nan 0.000 0.236 129 P C -0.596 176.240 177.300 -0.774 0.000 1.177 129 P CA 0.758 63.571 63.100 -0.478 0.000 0.773 129 P CB 0.183 31.563 31.700 -0.533 0.000 0.878 130 Y N 1.362 121.626 120.300 -0.060 0.000 2.470 130 Y HA 0.334 4.884 4.550 -0.000 0.000 0.352 130 Y C -1.920 173.939 175.900 -0.068 0.000 0.967 130 Y CA -2.711 55.361 58.100 -0.048 0.000 1.121 130 Y CB 0.044 38.487 38.460 -0.028 0.000 1.149 130 Y HN 0.004 nan 8.280 nan 0.000 0.641 131 P HA 0.126 nan 4.420 nan 0.000 0.272 131 P C 0.213 177.538 177.300 0.041 0.000 1.230 131 P CA -0.314 62.697 63.100 -0.147 0.000 0.788 131 P CB 1.026 32.448 31.700 -0.463 0.000 0.949 132 C N -0.725 118.647 119.300 0.121 0.000 2.679 132 C HA 0.550 5.010 4.460 -0.000 0.000 0.417 132 C C 1.546 176.666 174.990 0.216 0.000 1.302 132 C CA 0.473 59.598 59.018 0.178 0.000 1.973 132 C CB -0.974 26.878 27.740 0.187 0.000 2.715 132 C HN 1.030 nan 8.230 nan 0.000 0.628 133 G N 1.989 110.873 108.800 0.141 0.000 2.148 133 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 133 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 133 G C -0.171 174.793 174.900 0.105 0.000 0.981 133 G CA 0.419 45.586 45.100 0.111 0.000 0.670 133 G HN 0.859 nan 8.290 nan 0.000 0.528 134 K N 0.728 121.199 120.400 0.118 0.000 2.244 134 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 134 K C 0.679 177.329 176.600 0.083 0.000 0.951 134 K CA -0.542 55.803 56.287 0.095 0.000 0.826 134 K CB 1.390 33.946 32.500 0.094 0.000 1.108 134 K HN 0.504 nan 8.250 nan 0.000 0.433 135 Q N 0.803 120.641 119.800 0.063 0.000 2.395 135 Q HA 0.061 4.400 4.340 -0.000 0.000 0.271 135 Q C 0.218 176.260 176.000 0.071 0.000 1.026 135 Q CA 0.399 56.239 55.803 0.061 0.000 0.900 135 Q CB 0.456 29.220 28.738 0.043 0.000 1.266 135 Q HN 0.588 nan 8.270 nan 0.000 0.430 136 T N -0.313 114.296 114.554 0.091 0.000 2.875 136 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 136 T C -0.278 174.471 174.700 0.082 0.000 0.995 136 T CA -0.830 61.346 62.100 0.126 0.000 1.060 136 T CB 0.568 69.567 68.868 0.219 0.000 0.967 136 T HN 0.354 nan 8.240 nan 0.000 0.476 137 L N 2.120 123.380 121.223 0.063 0.000 2.334 137 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 137 L C 1.576 178.475 176.870 0.049 0.000 1.013 137 L CA -1.017 53.847 54.840 0.039 0.000 0.816 137 L CB 1.763 43.829 42.059 0.010 0.000 1.278 137 L HN 0.713 nan 8.230 nan 0.000 0.431 138 E N 1.571 121.795 120.200 0.040 0.000 2.085 138 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 138 E C 0.653 177.271 176.600 0.031 0.000 0.994 138 E CA 1.755 58.180 56.400 0.042 0.000 0.801 138 E CB 0.299 30.016 29.700 0.028 0.000 0.743 138 E HN 0.635 nan 8.360 nan 0.000 0.453 139 R N 0.000 120.508 120.500 0.013 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