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 2vwl_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSXDNGDcDQ 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 0.009 0.000 1.270 89 c CA 0.000 56.335 56.329 0.011 0.000 1.963 89 c CB 0.000 42.519 42.510 0.015 0.000 2.134 93 N N 0.893 119.596 118.700 0.006 0.000 2.725 93 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 93 N C 0.962 176.478 175.510 0.010 0.000 1.103 93 N CA 2.347 55.403 53.050 0.010 0.000 0.707 93 N CB -1.231 37.262 38.487 0.009 0.000 1.043 93 N HN 0.792 nan 8.380 nan 0.000 0.553 94 G N -0.082 108.723 108.800 0.008 0.000 2.179 94 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 94 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 94 G C 0.295 175.196 174.900 0.003 0.000 1.010 94 G CA 0.504 45.609 45.100 0.007 0.000 0.736 94 G HN 0.735 nan 8.290 nan 0.000 0.513 95 D N -2.512 117.887 120.400 -0.001 0.000 3.059 95 D HA -0.214 4.426 4.640 -0.000 0.000 0.220 95 D C 0.912 177.205 176.300 -0.012 0.000 1.169 95 D CA 1.412 55.408 54.000 -0.006 0.000 0.902 95 D CB -2.033 38.765 40.800 -0.005 0.000 1.116 95 D HN 0.750 nan 8.370 nan 0.000 0.417 96 c N 0.623 119.217 118.600 -0.011 0.000 2.536 96 c HA 0.143 4.713 4.570 -0.000 0.000 0.396 96 c C 2.008 176.070 174.090 -0.047 0.000 1.279 96 c CA -0.639 55.676 56.329 -0.024 0.000 2.148 96 c CB 1.043 43.547 42.510 -0.009 0.000 2.584 96 c HN 0.159 nan 8.230 nan 0.000 0.579 97 D N -0.185 120.170 120.400 -0.076 0.000 2.149 97 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 97 D C 1.639 177.838 176.300 -0.169 0.000 0.972 97 D CA 1.489 55.424 54.000 -0.108 0.000 0.835 97 D CB 0.323 41.053 40.800 -0.117 0.000 0.966 97 D HN 0.714 nan 8.370 nan 0.000 0.476 98 Q N -1.394 118.270 119.800 -0.226 0.000 2.898 98 Q HA 0.245 4.585 4.340 -0.000 0.000 0.212 98 Q C -0.274 175.639 176.000 -0.144 0.000 1.077 98 Q CA -0.682 54.913 55.803 -0.346 0.000 0.387 98 Q CB 0.199 28.486 28.738 -0.751 0.000 4.985 98 Q HN -0.013 nan 8.270 nan 0.000 0.324 99 F N 0.580 120.491 119.950 -0.065 0.000 2.444 99 F HA 0.300 4.827 4.527 0.000 0.000 0.331 99 F C 0.505 176.286 175.800 -0.031 0.000 1.167 99 F CA -1.312 56.663 58.000 -0.042 0.000 1.262 99 F CB 0.403 39.383 39.000 -0.034 0.000 1.196 99 F HN 0.320 nan 8.300 nan 0.000 0.583 108 V N 3.352 123.278 119.914 0.020 0.000 2.624 108 V HA 0.348 4.468 4.120 -0.000 0.000 0.294 108 V C -0.162 175.954 176.094 0.036 0.000 1.077 108 V CA -0.523 61.791 62.300 0.024 0.000 0.905 108 V CB 1.826 33.663 31.823 0.024 0.000 1.025 108 V HN 1.044 nan 8.190 nan 0.000 0.440 109 c N 3.820 122.438 118.600 0.029 0.000 2.534 109 c HA 0.872 5.442 4.570 -0.000 0.000 0.385 109 c C 0.909 175.024 174.090 0.042 0.000 1.264 109 c CA -0.137 56.211 56.329 0.030 0.000 2.342 109 c CB 0.687 43.197 42.510 0.001 0.000 2.564 109 c HN 1.046 nan 8.230 nan 0.000 0.603 110 S N 0.147 115.879 115.700 0.054 0.000 2.672 110 S HA 0.813 5.282 4.470 -0.000 0.000 0.271 110 S C -1.215 173.322 174.600 -0.106 0.000 1.171 110 S CA -0.689 57.545 58.200 0.057 0.000 0.817 110 S CB 0.733 64.037 63.200 0.173 0.000 1.150 110 S HN 0.846 nan 8.310 nan 0.000 0.478 111 c N 0.699 119.219 118.600 -0.133 0.000 2.994 111 c HA 0.968 5.538 4.570 -0.000 0.000 0.304 111 c C 0.956 174.884 174.090 -0.270 0.000 1.273 111 c CA -0.450 55.619 56.329 -0.434 0.000 1.537 111 c CB 0.963 43.320 42.510 -0.256 0.000 2.001 111 c HN 1.274 nan 8.230 nan 0.000 0.471 112 A N 1.031 123.594 122.820 -0.428 0.000 2.366 112 A HA 0.519 4.839 4.320 -0.000 0.000 0.250 112 A C 0.471 178.181 177.584 0.211 0.000 1.099 112 A CA -0.075 51.993 52.037 0.051 0.000 0.794 112 A CB 0.096 19.115 19.000 0.033 0.000 1.056 112 A HN 0.950 nan 8.150 nan 0.000 0.499 113 R N -0.452 120.177 120.500 0.215 0.000 2.583 113 R HA 0.284 4.624 4.340 -0.000 0.000 0.274 113 R C 1.133 177.542 176.300 0.181 0.000 0.998 113 R CA 1.498 57.699 56.100 0.169 0.000 1.081 113 R CB -0.263 30.112 30.300 0.125 0.000 0.940 113 R HN 1.867 nan 8.270 nan 0.000 0.413 114 G N 2.005 110.857 108.800 0.086 0.000 2.157 114 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 114 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 114 G C -0.858 173.905 174.900 -0.228 0.000 0.979 114 G CA 0.257 45.321 45.100 -0.060 0.000 0.650 114 G HN 0.581 nan 8.290 nan 0.000 0.529 115 Y N 0.020 120.310 120.300 -0.017 0.000 2.545 115 Y HA 0.676 5.226 4.550 -0.000 0.000 0.348 115 Y C 0.567 176.451 175.900 -0.026 0.000 1.002 115 Y CA -0.174 57.906 58.100 -0.034 0.000 1.039 115 Y CB 2.245 40.664 38.460 -0.067 0.000 1.271 115 Y HN 0.360 nan 8.280 nan 0.000 0.467 116 T N -0.256 114.383 114.554 0.142 0.000 2.887 116 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 116 T C -1.079 173.660 174.700 0.065 0.000 1.021 116 T CA -0.877 61.271 62.100 0.080 0.000 1.000 116 T CB 1.592 70.486 68.868 0.042 0.000 1.034 116 T HN 0.488 nan 8.240 nan 0.000 0.467 117 L N 2.908 124.153 121.223 0.037 0.000 2.455 117 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 117 L C 0.758 177.638 176.870 0.017 0.000 1.174 117 L CA 0.239 55.088 54.840 0.015 0.000 0.869 117 L CB -0.334 41.731 42.059 0.010 0.000 1.130 117 L HN 1.040 nan 8.230 nan 0.000 0.474 118 A N 3.823 126.650 122.820 0.011 0.000 2.386 118 A HA 0.146 4.465 4.320 -0.000 0.000 0.246 118 A C 1.097 178.685 177.584 0.006 0.000 1.089 118 A CA 0.035 52.077 52.037 0.009 0.000 0.790 118 A CB 0.007 19.010 19.000 0.006 0.000 1.042 118 A HN 0.889 nan 8.150 nan 0.000 0.497 119 D N 0.733 121.136 120.400 0.005 0.000 2.133 119 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 119 D C 1.561 177.863 176.300 0.002 0.000 1.001 119 D CA 2.159 56.162 54.000 0.004 0.000 0.844 119 D CB -0.428 40.373 40.800 0.002 0.000 0.944 119 D HN 0.802 nan 8.370 nan 0.000 0.447 120 N N 0.353 119.053 118.700 0.001 0.000 2.258 120 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 120 N C 1.545 177.055 175.510 -0.001 0.000 1.012 120 N CA 1.929 54.979 53.050 -0.001 0.000 0.870 120 N CB -0.698 37.788 38.487 -0.003 0.000 0.977 120 N HN 0.291 nan 8.380 nan 0.000 0.434 121 G N -1.075 107.724 108.800 -0.000 0.000 2.157 121 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 121 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 121 G C 0.736 175.633 174.900 -0.004 0.000 0.979 121 G CA 0.654 45.755 45.100 0.000 0.000 0.650 121 G HN 0.534 nan 8.290 nan 0.000 0.529 122 K N -0.572 119.822 120.400 -0.010 0.000 2.424 122 K HA 0.576 4.896 4.320 -0.000 0.000 0.200 122 K C 1.484 178.065 176.600 -0.033 0.000 1.279 122 K CA 0.474 56.750 56.287 -0.018 0.000 0.918 122 K CB 0.597 33.088 32.500 -0.014 0.000 1.287 122 K HN 0.523 nan 8.250 nan 0.000 0.502 123 A N 1.058 123.862 122.820 -0.026 0.000 2.313 123 A HA 0.383 4.703 4.320 -0.000 0.000 0.261 123 A C -0.285 177.279 177.584 -0.033 0.000 1.090 123 A CA -0.238 51.781 52.037 -0.032 0.000 0.807 123 A CB 0.348 19.340 19.000 -0.014 0.000 1.055 123 A HN 0.364 nan 8.150 nan 0.000 0.492 124 c N 0.760 119.338 118.600 -0.038 0.000 2.408 124 c HA 0.623 5.193 4.570 -0.000 0.000 0.321 124 c C -0.158 174.017 174.090 0.141 0.000 1.245 124 c CA -0.335 55.994 56.329 -0.001 0.000 1.523 124 c CB -0.182 42.211 42.510 -0.196 0.000 2.178 124 c HN 0.636 nan 8.230 nan 0.000 0.488 125 I N 4.777 125.453 120.570 0.176 0.000 2.378 125 I HA 0.337 4.506 4.170 -0.000 0.000 0.291 125 I C -2.318 173.849 176.117 0.083 0.000 0.992 125 I CA -1.915 59.461 61.300 0.126 0.000 1.154 125 I CB 1.654 39.679 38.000 0.043 0.000 1.315 125 I HN 0.330 nan 8.210 nan 0.000 0.448 126 P HA 0.073 nan 4.420 nan 0.000 0.271 126 P C 0.735 177.902 177.300 -0.223 0.000 1.216 126 P CA -0.202 62.657 63.100 -0.403 0.000 0.771 126 P CB 0.726 32.204 31.700 -0.369 0.000 0.864 127 T N -0.268 114.150 114.554 -0.228 0.000 3.009 127 T HA 0.207 4.557 4.350 -0.000 0.000 0.258 127 T C 0.964 175.591 174.700 -0.121 0.000 1.063 127 T CA 0.568 62.591 62.100 -0.128 0.000 1.139 127 T CB -0.450 68.365 68.868 -0.089 0.000 0.890 127 T HN 0.423 nan 8.240 nan 0.000 0.471 128 G N 1.341 110.050 108.800 -0.151 0.000 2.932 128 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 128 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 128 G C -1.796 172.996 174.900 -0.181 0.000 1.336 128 G CA -1.317 43.710 45.100 -0.122 0.000 1.056 128 G HN 0.035 nan 8.290 nan 0.000 0.522 129 P HA 0.037 nan 4.420 nan 0.000 0.225 129 P C -0.589 176.281 177.300 -0.716 0.000 1.156 129 P CA 0.895 63.717 63.100 -0.464 0.000 0.787 129 P CB 0.228 31.610 31.700 -0.530 0.000 0.802 130 Y N 1.460 121.720 120.300 -0.067 0.000 2.562 130 Y HA 0.336 4.886 4.550 -0.000 0.000 0.363 130 Y C -1.878 173.975 175.900 -0.077 0.000 0.991 130 Y CA -2.858 55.209 58.100 -0.055 0.000 1.121 130 Y CB -0.054 38.386 38.460 -0.033 0.000 1.159 130 Y HN 0.019 nan 8.280 nan 0.000 0.651 131 P HA 0.095 nan 4.420 nan 0.000 0.272 131 P C 0.226 177.540 177.300 0.023 0.000 1.223 131 P CA -0.302 62.695 63.100 -0.170 0.000 0.784 131 P CB 0.992 32.385 31.700 -0.512 0.000 0.923 132 C N -0.189 119.168 119.300 0.094 0.000 2.665 132 C HA 0.500 4.960 4.460 -0.000 0.000 0.416 132 C C 1.562 176.676 174.990 0.207 0.000 1.305 132 C CA 0.452 59.567 59.018 0.162 0.000 1.903 132 C CB -1.178 26.666 27.740 0.174 0.000 2.704 132 C HN 1.042 nan 8.230 nan 0.000 0.629 133 G N 2.162 111.044 108.800 0.136 0.000 2.148 133 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 133 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 133 G C -0.170 174.793 174.900 0.104 0.000 0.981 133 G CA 0.464 45.629 45.100 0.108 0.000 0.670 133 G HN 0.878 nan 8.290 nan 0.000 0.528 134 K N 0.667 121.137 120.400 0.117 0.000 2.244 134 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 134 K C 0.664 177.313 176.600 0.081 0.000 0.951 134 K CA -0.569 55.775 56.287 0.095 0.000 0.826 134 K CB 1.383 33.941 32.500 0.097 0.000 1.108 134 K HN 0.498 nan 8.250 nan 0.000 0.433 135 Q N 0.914 120.752 119.800 0.062 0.000 2.361 135 Q HA 0.042 4.382 4.340 -0.000 0.000 0.276 135 Q C 0.268 176.311 176.000 0.072 0.000 1.022 135 Q CA 0.412 56.250 55.803 0.059 0.000 0.898 135 Q CB 0.385 29.148 28.738 0.041 0.000 1.246 135 Q HN 0.586 nan 8.270 nan 0.000 0.410 136 T N -0.223 114.386 114.554 0.091 0.000 2.889 136 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 136 T C -0.184 174.569 174.700 0.089 0.000 0.995 136 T CA -0.806 61.374 62.100 0.133 0.000 1.092 136 T CB 0.507 69.497 68.868 0.203 0.000 0.954 136 T HN 0.360 nan 8.240 nan 0.000 0.506 137 L N 2.704 123.972 121.223 0.076 0.000 2.317 137 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 137 L C 1.551 178.453 176.870 0.054 0.000 1.024 137 L CA -0.830 54.036 54.840 0.043 0.000 0.810 137 L CB 1.642 43.708 42.059 0.011 0.000 1.240 137 L HN 0.831 nan 8.230 nan 0.000 0.427 138 E N 1.798 122.023 120.200 0.042 0.000 2.107 138 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 138 E C 0.685 177.300 176.600 0.025 0.000 0.982 138 E CA 0.907 57.331 56.400 0.040 0.000 0.809 138 E CB 0.345 30.063 29.700 0.030 0.000 0.756 138 E HN 0.683 nan 8.360 nan 0.000 0.459 139 R N 0.000 120.508 120.500 0.014 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