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 2xc5_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSLDNGDcDQ FcXXXXXXVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE DATA SEQUENCE R 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 89 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.096 174.090 0.010 0.000 1.270 89 c CA 0.000 56.336 56.329 0.012 0.000 1.963 89 c CB 0.000 42.518 42.510 0.014 0.000 2.134 90 S N 0.993 116.697 115.700 0.007 0.000 2.348 90 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 90 S C 0.448 175.051 174.600 0.005 0.000 1.033 90 S CA 1.023 59.227 58.200 0.006 0.000 1.010 90 S CB -0.208 62.995 63.200 0.004 0.000 0.891 90 S HN 0.489 nan 8.310 nan 0.000 0.442 91 L N 3.231 124.456 121.223 0.004 0.000 2.361 91 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 91 L C -0.329 176.543 176.870 0.003 0.000 1.113 91 L CA 0.262 55.104 54.840 0.003 0.000 0.849 91 L CB -0.290 41.771 42.059 0.002 0.000 1.155 91 L HN 0.145 nan 8.230 nan 0.000 0.452 92 D N 3.603 124.004 120.400 0.002 0.000 2.792 92 D HA -0.302 4.338 4.640 -0.000 0.000 0.231 92 D C 0.602 176.902 176.300 0.001 0.000 1.160 92 D CA 1.181 55.181 54.000 0.000 0.000 0.697 92 D CB -0.965 39.834 40.800 -0.001 0.000 1.070 92 D HN 0.956 nan 8.370 nan 0.000 0.426 93 N N -0.910 117.793 118.700 0.005 0.000 2.741 93 N HA -0.239 4.500 4.740 -0.000 0.000 0.250 93 N C 0.808 176.324 175.510 0.010 0.000 1.115 93 N CA 2.322 55.378 53.050 0.009 0.000 0.724 93 N CB -1.230 37.261 38.487 0.007 0.000 1.090 93 N HN 0.872 nan 8.380 nan 0.000 0.558 94 G N -0.078 108.727 108.800 0.008 0.000 2.179 94 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 94 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 94 G C 0.318 175.220 174.900 0.003 0.000 1.010 94 G CA 0.553 45.658 45.100 0.007 0.000 0.736 94 G HN 0.787 nan 8.290 nan 0.000 0.513 95 D N -2.666 117.733 120.400 -0.001 0.000 3.079 95 D HA -0.223 4.417 4.640 -0.000 0.000 0.214 95 D C 0.914 177.207 176.300 -0.011 0.000 1.145 95 D CA 1.373 55.369 54.000 -0.006 0.000 0.958 95 D CB -1.938 38.859 40.800 -0.004 0.000 1.117 95 D HN 0.706 nan 8.370 nan 0.000 0.416 96 c N 0.649 119.242 118.600 -0.011 0.000 2.652 96 c HA 0.090 4.660 4.570 -0.000 0.000 0.412 96 c C 2.019 176.081 174.090 -0.047 0.000 1.294 96 c CA -0.315 56.001 56.329 -0.023 0.000 2.127 96 c CB 0.930 43.435 42.510 -0.008 0.000 2.691 96 c HN 0.198 nan 8.230 nan 0.000 0.615 97 D N -0.412 119.944 120.400 -0.074 0.000 2.194 97 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 97 D C 1.650 177.845 176.300 -0.174 0.000 0.964 97 D CA 1.459 55.396 54.000 -0.106 0.000 0.846 97 D CB 0.385 41.122 40.800 -0.105 0.000 0.962 97 D HN 0.702 nan 8.370 nan 0.000 0.490 98 Q N -1.469 118.192 119.800 -0.232 0.000 2.784 98 Q HA 0.251 4.590 4.340 -0.000 0.000 0.207 98 Q C -0.401 175.470 176.000 -0.215 0.000 1.021 98 Q CA -0.644 54.924 55.803 -0.392 0.000 0.417 98 Q CB 0.290 28.565 28.738 -0.772 0.000 4.567 98 Q HN -0.005 nan 8.270 nan 0.000 0.306 99 F N 0.581 120.492 119.950 -0.065 0.000 2.410 99 F HA 0.297 4.824 4.527 0.000 0.000 0.334 99 F C 0.488 176.269 175.800 -0.030 0.000 1.134 99 F CA -1.209 56.765 58.000 -0.042 0.000 1.227 99 F CB 0.470 39.449 39.000 -0.035 0.000 1.194 99 F HN 0.308 nan 8.300 nan 0.000 0.571 108 V N 3.492 123.418 119.914 0.019 0.000 2.380 108 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 108 V C 0.094 176.210 176.094 0.036 0.000 1.015 108 V CA -0.527 61.788 62.300 0.024 0.000 0.834 108 V CB 1.542 33.379 31.823 0.023 0.000 1.009 108 V HN 0.951 nan 8.190 nan 0.000 0.428 109 c N 3.794 122.414 118.600 0.033 0.000 2.459 109 c HA 0.894 5.464 4.570 -0.000 0.000 0.374 109 c C 0.892 175.016 174.090 0.057 0.000 1.241 109 c CA -0.171 56.182 56.329 0.040 0.000 2.352 109 c CB 0.952 43.470 42.510 0.013 0.000 2.490 109 c HN 1.056 nan 8.230 nan 0.000 0.583 110 S N 0.156 115.907 115.700 0.085 0.000 2.656 110 S HA 0.809 5.279 4.470 -0.000 0.000 0.273 110 S C -1.162 173.462 174.600 0.040 0.000 1.168 110 S CA -0.678 57.587 58.200 0.108 0.000 0.817 110 S CB 0.672 63.979 63.200 0.178 0.000 1.146 110 S HN 0.837 nan 8.310 nan 0.000 0.475 111 c N 0.743 119.365 118.600 0.037 0.000 2.971 111 c HA 0.981 5.551 4.570 -0.000 0.000 0.310 111 c C 0.921 174.999 174.090 -0.020 0.000 1.285 111 c CA -0.489 55.718 56.329 -0.202 0.000 1.593 111 c CB 0.992 43.427 42.510 -0.124 0.000 2.076 111 c HN 1.250 nan 8.230 nan 0.000 0.472 112 A N 0.953 123.640 122.820 -0.220 0.000 2.346 112 A HA 0.535 4.855 4.320 -0.000 0.000 0.252 112 A C 0.447 178.179 177.584 0.246 0.000 1.089 112 A CA -0.150 51.973 52.037 0.143 0.000 0.797 112 A CB 0.150 19.167 19.000 0.029 0.000 1.047 112 A HN 0.923 nan 8.150 nan 0.000 0.494 113 R N -0.145 120.493 120.500 0.230 0.000 2.583 113 R HA 0.242 4.582 4.340 -0.000 0.000 0.274 113 R C 1.146 177.565 176.300 0.198 0.000 0.998 113 R CA 1.544 57.751 56.100 0.179 0.000 1.081 113 R CB -0.239 30.138 30.300 0.128 0.000 0.940 113 R HN 1.814 nan 8.270 nan 0.000 0.413 114 G N 2.320 111.181 108.800 0.102 0.000 2.157 114 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 114 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 114 G C -0.835 173.941 174.900 -0.207 0.000 0.979 114 G CA 0.237 45.312 45.100 -0.041 0.000 0.650 114 G HN 0.595 nan 8.290 nan 0.000 0.529 115 Y N 0.099 120.396 120.300 -0.005 0.000 2.499 115 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 115 Y C 0.452 176.344 175.900 -0.014 0.000 0.987 115 Y CA -0.524 57.563 58.100 -0.023 0.000 1.044 115 Y CB 2.296 40.724 38.460 -0.053 0.000 1.245 115 Y HN 0.080 nan 8.280 nan 0.000 0.461 116 T N 3.756 118.387 114.554 0.128 0.000 2.797 116 T HA 0.340 4.690 4.350 -0.000 0.000 0.279 116 T C -0.864 173.880 174.700 0.072 0.000 0.991 116 T CA -0.657 61.489 62.100 0.077 0.000 0.979 116 T CB 1.150 70.040 68.868 0.037 0.000 0.943 116 T HN 0.420 nan 8.240 nan 0.000 0.444 117 L N 3.857 125.110 121.223 0.051 0.000 2.455 117 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 117 L C 0.701 177.586 176.870 0.024 0.000 1.174 117 L CA 0.097 54.956 54.840 0.031 0.000 0.869 117 L CB -0.445 41.629 42.059 0.026 0.000 1.130 117 L HN 0.848 nan 8.230 nan 0.000 0.474 118 A N 4.063 126.894 122.820 0.018 0.000 2.346 118 A HA 0.119 4.439 4.320 -0.000 0.000 0.255 118 A C 1.106 178.696 177.584 0.010 0.000 1.113 118 A CA 0.268 52.313 52.037 0.013 0.000 0.798 118 A CB -0.041 18.965 19.000 0.009 0.000 1.073 118 A HN 0.886 nan 8.150 nan 0.000 0.502 119 D N 0.192 120.596 120.400 0.007 0.000 2.104 119 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 119 D C 1.539 177.842 176.300 0.005 0.000 0.994 119 D CA 2.103 56.106 54.000 0.005 0.000 0.830 119 D CB -0.455 40.348 40.800 0.004 0.000 0.959 119 D HN 0.792 nan 8.370 nan 0.000 0.452 120 N N 0.138 118.840 118.700 0.003 0.000 2.519 120 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 120 N C 1.382 176.894 175.510 0.003 0.000 1.062 120 N CA 1.386 54.437 53.050 0.002 0.000 0.910 120 N CB -0.447 38.039 38.487 -0.000 0.000 0.958 120 N HN 0.193 nan 8.380 nan 0.000 0.445 121 G N -0.681 108.121 108.800 0.004 0.000 2.153 121 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 121 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 121 G C 0.667 175.569 174.900 0.002 0.000 0.994 121 G CA 0.908 46.011 45.100 0.006 0.000 0.698 121 G HN 0.551 nan 8.290 nan 0.000 0.521 122 K N -0.782 119.616 120.400 -0.003 0.000 2.485 122 K HA 0.559 4.879 4.320 -0.000 0.000 0.200 122 K C 1.511 178.097 176.600 -0.023 0.000 1.344 122 K CA 0.378 56.658 56.287 -0.011 0.000 0.948 122 K CB 0.446 32.940 32.500 -0.009 0.000 1.454 122 K HN 0.535 nan 8.250 nan 0.000 0.502 123 A N 1.135 123.945 122.820 -0.017 0.000 2.346 123 A HA 0.365 4.685 4.320 -0.000 0.000 0.252 123 A C -0.255 177.319 177.584 -0.015 0.000 1.089 123 A CA -0.171 51.854 52.037 -0.020 0.000 0.797 123 A CB 0.274 19.270 19.000 -0.007 0.000 1.047 123 A HN 0.400 nan 8.150 nan 0.000 0.494 124 c N 1.707 120.299 118.600 -0.013 0.000 2.379 124 c HA 0.588 5.157 4.570 -0.000 0.000 0.323 124 c C -0.316 173.861 174.090 0.146 0.000 1.262 124 c CA -0.618 55.733 56.329 0.038 0.000 1.581 124 c CB 0.264 42.724 42.510 -0.084 0.000 2.221 124 c HN 0.579 nan 8.230 nan 0.000 0.497 125 I N 4.172 124.831 120.570 0.149 0.000 2.354 125 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 125 I C -2.400 173.742 176.117 0.042 0.000 0.989 125 I CA -2.798 58.557 61.300 0.092 0.000 1.188 125 I CB 1.015 39.032 38.000 0.029 0.000 1.342 125 I HN 0.256 nan 8.210 nan 0.000 0.457 126 P HA 0.173 nan 4.420 nan 0.000 0.275 126 P C 0.933 178.097 177.300 -0.227 0.000 1.227 126 P CA -0.065 62.796 63.100 -0.399 0.000 0.781 126 P CB 0.700 32.169 31.700 -0.385 0.000 0.906 127 T N -0.560 113.856 114.554 -0.231 0.000 3.031 127 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 127 T C 0.933 175.563 174.700 -0.116 0.000 1.060 127 T CA 0.401 62.425 62.100 -0.127 0.000 1.135 127 T CB -0.436 68.381 68.868 -0.084 0.000 0.896 127 T HN 0.421 nan 8.240 nan 0.000 0.472 128 G N 1.442 110.155 108.800 -0.145 0.000 2.597 128 G HA2 0.571 4.531 3.960 -0.000 0.000 0.317 128 G HA3 0.571 4.531 3.960 -0.000 0.000 0.317 128 G C -1.765 173.038 174.900 -0.161 0.000 1.230 128 G CA -1.514 43.520 45.100 -0.109 0.000 0.996 128 G HN 0.006 nan 8.290 nan 0.000 0.490 129 P HA -0.010 nan 4.420 nan 0.000 0.223 129 P C -0.519 176.375 177.300 -0.677 0.000 1.151 129 P CA 0.962 63.818 63.100 -0.407 0.000 0.787 129 P CB 0.189 31.639 31.700 -0.416 0.000 0.788 130 Y N 1.400 121.663 120.300 -0.062 0.000 2.553 130 Y HA 0.341 4.891 4.550 -0.000 0.000 0.369 130 Y C -1.865 173.995 175.900 -0.067 0.000 0.964 130 Y CA -2.716 55.355 58.100 -0.049 0.000 1.156 130 Y CB -0.050 38.393 38.460 -0.028 0.000 1.218 130 Y HN 0.025 nan 8.280 nan 0.000 0.630 131 P HA 0.100 nan 4.420 nan 0.000 0.272 131 P C 0.227 177.552 177.300 0.041 0.000 1.223 131 P CA -0.375 62.637 63.100 -0.147 0.000 0.784 131 P CB 0.899 32.318 31.700 -0.468 0.000 0.923 132 C N 0.258 119.629 119.300 0.118 0.000 2.597 132 C HA 0.465 4.924 4.460 -0.000 0.000 0.412 132 C C 1.583 176.708 174.990 0.224 0.000 1.348 132 C CA 0.490 59.618 59.018 0.182 0.000 1.769 132 C CB -1.331 26.523 27.740 0.190 0.000 2.641 132 C HN 1.052 nan 8.230 nan 0.000 0.612 133 G N 2.454 111.338 108.800 0.140 0.000 2.155 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 133 G C -0.141 174.820 174.900 0.101 0.000 0.983 133 G CA 0.551 45.714 45.100 0.104 0.000 0.676 133 G HN 0.906 nan 8.290 nan 0.000 0.528 134 K N 0.553 121.023 120.400 0.117 0.000 2.244 134 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 134 K C 0.615 177.262 176.600 0.078 0.000 0.951 134 K CA -0.595 55.748 56.287 0.092 0.000 0.826 134 K CB 1.445 34.000 32.500 0.092 0.000 1.108 134 K HN 0.475 nan 8.250 nan 0.000 0.433 135 Q N 0.940 120.775 119.800 0.059 0.000 2.361 135 Q HA 0.049 4.388 4.340 -0.000 0.000 0.276 135 Q C 0.184 176.223 176.000 0.065 0.000 1.022 135 Q CA 0.411 56.248 55.803 0.056 0.000 0.898 135 Q CB 0.466 29.227 28.738 0.039 0.000 1.246 135 Q HN 0.582 nan 8.270 nan 0.000 0.410 136 T N -0.053 114.553 114.554 0.086 0.000 2.882 136 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 136 T C -0.447 174.299 174.700 0.077 0.000 0.992 136 T CA -0.834 61.337 62.100 0.119 0.000 1.076 136 T CB 0.576 69.566 68.868 0.204 0.000 0.961 136 T HN 0.238 nan 8.240 nan 0.000 0.490 137 L N 1.995 123.252 121.223 0.057 0.000 2.333 137 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 137 L C 1.446 178.343 176.870 0.044 0.000 1.010 137 L CA -0.606 54.255 54.840 0.034 0.000 0.818 137 L CB 1.291 43.354 42.059 0.006 0.000 1.306 137 L HN 0.755 nan 8.230 nan 0.000 0.430 138 E N 0.947 121.168 120.200 0.035 0.000 2.021 138 E HA 0.221 4.570 4.350 -0.000 0.000 0.189 138 E C 0.556 177.168 176.600 0.019 0.000 0.980 138 E CA 1.223 57.645 56.400 0.036 0.000 0.803 138 E CB 0.289 30.006 29.700 0.028 0.000 0.766 138 E HN 0.605 nan 8.360 nan 0.000 0.449 139 R N 0.000 120.505 120.500 0.009 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