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 3c9a_1_C DATA FIRST_RESID 50 DATA SEQUENCE PTYKcPETFD AWYcLNDAHc FAVKIADLPV YScEcAIGFM GQRcEYKE 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 50 P HA 0.000 nan 4.420 nan 0.000 0.216 50 P C 0.000 176.995 177.300 -0.508 0.000 1.155 50 P CA 0.000 62.907 63.100 -0.321 0.000 0.800 50 P CB 0.000 31.474 31.700 -0.378 0.000 0.726 51 T N -1.359 112.998 114.554 -0.328 0.000 2.868 51 T HA 0.586 4.937 4.350 0.002 0.000 0.292 51 T C -0.354 174.118 174.700 -0.380 0.000 1.028 51 T CA -0.070 61.903 62.100 -0.211 0.000 1.059 51 T CB 0.492 69.375 68.868 0.023 0.000 0.991 51 T HN 0.288 nan 8.240 nan 0.000 0.531 52 Y N -0.180 120.182 120.300 0.103 0.000 2.468 52 Y HA 0.485 5.036 4.550 0.001 0.000 0.342 52 Y C 0.707 176.668 175.900 0.102 0.000 1.021 52 Y CA -1.329 56.813 58.100 0.069 0.000 1.079 52 Y CB 1.683 40.150 38.460 0.010 0.000 1.226 52 Y HN 0.713 nan 8.280 nan 0.000 0.460 53 K N 1.656 122.209 120.400 0.256 0.000 2.448 53 K HA 0.176 4.497 4.320 0.002 0.000 0.278 53 K C -0.793 175.904 176.600 0.163 0.000 1.009 53 K CA -0.196 56.205 56.287 0.191 0.000 0.995 53 K CB 0.247 32.842 32.500 0.157 0.000 0.917 53 K HN 0.752 nan 8.250 nan 0.000 0.481 54 c N 5.674 124.353 118.600 0.131 0.000 2.652 54 c HA 0.207 4.778 4.570 0.002 0.000 0.412 54 c C -1.886 172.282 174.090 0.130 0.000 1.294 54 c CA -1.272 55.130 56.329 0.122 0.000 2.127 54 c CB -0.270 42.320 42.510 0.133 0.000 2.691 54 c HN 0.742 nan 8.230 nan 0.000 0.615 55 P HA 0.032 nan 4.420 nan 0.000 0.268 55 P C 0.762 178.176 177.300 0.189 0.000 1.208 55 P CA 0.198 63.400 63.100 0.169 0.000 0.777 55 P CB 0.387 32.225 31.700 0.231 0.000 0.875 56 E N 0.668 120.949 120.200 0.135 0.000 2.108 56 E HA -0.305 4.046 4.350 0.002 0.000 0.203 56 E C 1.636 178.310 176.600 0.123 0.000 1.022 56 E CA 2.158 58.622 56.400 0.106 0.000 0.823 56 E CB -0.249 29.501 29.700 0.084 0.000 0.744 56 E HN 0.446 nan 8.360 nan 0.000 0.456 57 T N -1.195 113.448 114.554 0.148 0.000 2.867 57 T HA -0.102 4.249 4.350 0.002 0.000 0.268 57 T C 1.404 176.173 174.700 0.115 0.000 1.057 57 T CA 1.133 63.327 62.100 0.157 0.000 1.136 57 T CB -0.284 68.617 68.868 0.054 0.000 0.874 57 T HN 0.176 nan 8.240 nan 0.000 0.466 58 F N 1.278 121.231 119.950 0.004 0.000 2.113 58 F HA 0.061 4.589 4.527 0.002 0.000 0.297 58 F C 2.318 178.134 175.800 0.026 0.000 1.103 58 F CA 1.442 59.411 58.000 -0.051 0.000 1.248 58 F CB -0.411 38.438 39.000 -0.252 0.000 0.999 58 F HN 0.199 nan 8.300 nan 0.000 0.475 59 D N -0.210 120.311 120.400 0.202 0.000 2.178 59 D HA -0.159 4.482 4.640 0.002 0.000 0.201 59 D C 2.124 178.406 176.300 -0.031 0.000 0.980 59 D CA 1.248 55.300 54.000 0.087 0.000 0.842 59 D CB -0.086 40.755 40.800 0.067 0.000 0.948 59 D HN 0.190 nan 8.370 nan 0.000 0.472 60 A N -1.048 121.697 122.820 -0.125 0.000 1.930 60 A HA -0.003 4.318 4.320 0.002 0.000 0.215 60 A C 1.464 178.641 177.584 -0.679 0.000 1.176 60 A CA 0.901 52.643 52.037 -0.493 0.000 0.632 60 A CB -0.602 17.990 19.000 -0.681 0.000 0.819 60 A HN 0.464 nan 8.150 nan 0.000 0.445 61 W N -4.106 117.192 121.300 -0.004 0.000 2.773 61 W HA 0.253 4.914 4.660 0.001 0.000 0.297 61 W C 1.674 178.197 176.519 0.007 0.000 1.050 61 W CA -0.108 57.220 57.345 -0.028 0.000 1.467 61 W CB -0.007 29.409 29.460 -0.075 0.000 0.977 61 W HN 0.358 nan 8.180 nan 0.000 0.573 62 Y N 1.172 121.519 120.300 0.077 0.000 2.176 62 Y HA 0.074 4.625 4.550 0.002 0.000 0.291 62 Y C 1.153 177.074 175.900 0.035 0.000 1.122 62 Y CA 0.391 58.519 58.100 0.045 0.000 1.128 62 Y CB -0.561 37.957 38.460 0.097 0.000 1.005 62 Y HN -0.310 nan 8.280 nan 0.000 0.509 63 c N 3.080 121.623 118.600 -0.095 0.000 2.435 63 c HA 0.489 5.060 4.570 0.002 0.000 0.375 63 c C 0.235 174.234 174.090 -0.152 0.000 1.281 63 c CA -1.205 55.002 56.329 -0.204 0.000 1.963 63 c CB -0.792 41.671 42.510 -0.079 0.000 2.490 63 c HN 0.298 nan 8.230 nan 0.000 0.557 64 L N 2.439 123.548 121.223 -0.190 0.000 2.376 64 L HA 0.467 4.808 4.340 0.002 0.000 0.267 64 L C 0.648 177.367 176.870 -0.251 0.000 1.035 64 L CA -0.541 54.190 54.840 -0.181 0.000 0.800 64 L CB 0.399 42.356 42.059 -0.170 0.000 1.290 64 L HN 0.823 nan 8.230 nan 0.000 0.462 65 N N 0.953 119.481 118.700 -0.287 0.000 2.740 65 N HA -0.211 4.530 4.740 0.002 0.000 0.248 65 N C -0.854 174.401 175.510 -0.426 0.000 1.062 65 N CA 0.635 53.398 53.050 -0.478 0.000 0.704 65 N CB -0.987 36.914 38.487 -0.977 0.000 0.968 65 N HN 0.741 nan 8.380 nan 0.000 0.547 66 D N -3.666 116.593 120.400 -0.235 0.000 3.059 66 D HA -0.236 4.405 4.640 0.002 0.000 0.220 66 D C 0.541 176.785 176.300 -0.093 0.000 1.169 66 D CA 1.386 55.299 54.000 -0.144 0.000 0.902 66 D CB -1.366 39.361 40.800 -0.122 0.000 1.116 66 D HN 0.729 nan 8.370 nan 0.000 0.417 67 A N 0.082 122.838 122.820 -0.106 0.000 2.406 67 A HA 0.326 4.647 4.320 0.002 0.000 0.243 67 A C 0.215 177.852 177.584 0.089 0.000 1.082 67 A CA 0.123 52.156 52.037 -0.006 0.000 0.786 67 A CB 0.399 19.383 19.000 -0.027 0.000 1.029 67 A HN 0.330 nan 8.150 nan 0.000 0.495 68 H N -0.058 119.057 119.070 0.074 0.000 2.488 68 H HA 0.422 4.979 4.556 0.002 0.000 0.322 68 H C -0.336 175.146 175.328 0.257 0.000 1.078 68 H CA -0.471 55.653 56.048 0.128 0.000 1.260 68 H CB 0.954 30.780 29.762 0.106 0.000 1.425 68 H HN 0.747 nan 8.280 nan 0.000 0.471 69 c N 7.841 126.284 118.600 -0.262 0.000 2.452 69 c HA 0.617 5.188 4.570 0.002 0.000 0.379 69 c C -0.897 173.095 174.090 -0.164 0.000 1.275 69 c CA -0.293 55.985 56.329 -0.085 0.000 2.056 69 c CB -2.155 40.389 42.510 0.056 0.000 2.506 69 c HN 0.725 nan 8.230 nan 0.000 0.560 70 F N 3.453 123.341 119.950 -0.104 0.000 2.662 70 F HA 0.821 5.349 4.527 0.002 0.000 0.312 70 F C -0.584 175.239 175.800 0.039 0.000 1.113 70 F CA -1.157 56.822 58.000 -0.035 0.000 0.951 70 F CB 0.888 39.898 39.000 0.016 0.000 1.344 70 F HN 0.736 nan 8.300 nan 0.000 0.462 71 A N 1.416 124.282 122.820 0.077 0.000 2.355 71 A HA 0.800 5.121 4.320 0.002 0.000 0.317 71 A C -1.639 175.996 177.584 0.086 0.000 1.094 71 A CA -0.876 51.088 52.037 -0.123 0.000 0.764 71 A CB 1.446 20.306 19.000 -0.232 0.000 1.230 71 A HN 0.831 nan 8.150 nan 0.000 0.448 72 V N 2.482 122.382 119.914 -0.024 0.000 2.459 72 V HA 0.371 4.492 4.120 0.002 0.000 0.295 72 V C 0.272 176.372 176.094 0.010 0.000 1.029 72 V CA -0.701 61.648 62.300 0.083 0.000 0.874 72 V CB 1.644 33.523 31.823 0.095 0.000 0.985 72 V HN 0.873 nan 8.190 nan 0.000 0.438 73 K N 4.273 124.735 120.400 0.103 0.000 2.231 73 K HA 0.453 4.774 4.320 0.002 0.000 0.275 73 K C 0.356 176.973 176.600 0.028 0.000 1.105 73 K CA -0.239 56.065 56.287 0.028 0.000 0.931 73 K CB 0.536 33.082 32.500 0.078 0.000 1.296 73 K HN 0.666 nan 8.250 nan 0.000 0.446 74 I N 2.348 122.912 120.570 -0.010 0.000 2.429 74 I HA -0.084 4.087 4.170 0.002 0.000 0.247 74 I C 1.488 177.603 176.117 -0.004 0.000 1.099 74 I CA 0.760 62.060 61.300 0.000 0.000 1.422 74 I CB 0.182 38.178 38.000 -0.007 0.000 1.112 74 I HN 0.642 nan 8.210 nan 0.000 0.430 75 A N 0.007 122.815 122.820 -0.020 0.000 2.538 75 A HA 0.144 4.465 4.320 0.002 0.000 0.214 75 A C 1.387 178.955 177.584 -0.027 0.000 2.355 75 A CA 0.274 52.300 52.037 -0.019 0.000 1.493 75 A CB -0.246 18.742 19.000 -0.021 0.000 1.143 75 A HN 0.148 nan 8.150 nan 0.000 0.452 76 D N -1.268 119.107 120.400 -0.041 0.000 2.482 76 D HA 0.256 4.897 4.640 0.002 0.000 0.251 76 D C -0.279 175.972 176.300 -0.083 0.000 1.073 76 D CA 0.203 54.172 54.000 -0.052 0.000 0.892 76 D CB 0.477 41.253 40.800 -0.040 0.000 1.202 76 D HN 0.157 nan 8.370 nan 0.000 0.496 77 L N 2.634 123.802 121.223 -0.092 0.000 2.379 77 L HA 0.313 4.654 4.340 0.002 0.000 0.269 77 L C -2.130 174.614 176.870 -0.210 0.000 1.084 77 L CA -1.578 53.182 54.840 -0.133 0.000 0.802 77 L CB 0.847 42.844 42.059 -0.102 0.000 1.175 77 L HN -0.182 nan 8.230 nan 0.000 0.448 78 P HA 0.081 nan 4.420 nan 0.000 0.271 78 P C -0.982 175.943 177.300 -0.625 0.000 1.216 78 P CA -0.178 62.605 63.100 -0.528 0.000 0.771 78 P CB 0.946 32.160 31.700 -0.810 0.000 0.864 79 V N 5.108 124.730 119.914 -0.487 0.000 2.318 79 V HA 0.152 4.273 4.120 0.002 0.000 0.271 79 V C -0.144 175.655 176.094 -0.492 0.000 1.030 79 V CA -0.489 61.577 62.300 -0.389 0.000 0.844 79 V CB -0.591 31.123 31.823 -0.181 0.000 1.015 79 V HN 0.365 nan 8.190 nan 0.000 0.460 80 Y N 2.674 122.807 120.300 -0.279 0.000 2.377 80 Y HA 0.499 5.050 4.550 0.002 0.000 0.330 80 Y C 0.993 176.763 175.900 -0.218 0.000 1.108 80 Y CA 0.198 58.089 58.100 -0.349 0.000 1.308 80 Y CB 0.985 39.127 38.460 -0.530 0.000 1.216 80 Y HN 0.602 nan 8.280 nan 0.000 0.518 81 S N 1.116 116.663 115.700 -0.255 0.000 2.588 81 S HA 0.650 5.121 4.470 0.002 0.000 0.275 81 S C -1.466 172.982 174.600 -0.254 0.000 1.130 81 S CA -0.832 57.156 58.200 -0.352 0.000 0.855 81 S CB 1.541 64.240 63.200 -0.835 0.000 1.116 81 S HN 0.620 nan 8.310 nan 0.000 0.472 82 c N 1.926 120.529 118.600 0.006 0.000 2.340 82 c HA 0.579 5.150 4.570 0.002 0.000 0.323 82 c C 0.143 174.407 174.090 0.290 0.000 1.260 82 c CA -0.676 55.733 56.329 0.133 0.000 1.464 82 c CB 0.357 42.867 42.510 0.000 0.000 2.156 82 c HN 0.956 nan 8.230 nan 0.000 0.476 83 E N 1.974 122.433 120.200 0.431 0.000 2.052 83 E HA 0.321 4.672 4.350 0.002 0.000 0.283 83 E C -0.347 176.373 176.600 0.199 0.000 1.071 83 E CA -0.119 56.486 56.400 0.341 0.000 0.851 83 E CB 0.163 30.046 29.700 0.304 0.000 1.066 83 E HN 0.738 nan 8.360 nan 0.000 0.396 84 c N 4.239 122.935 118.600 0.160 0.000 2.644 84 c HA 0.565 5.136 4.570 0.002 0.000 0.417 84 c C 1.024 175.188 174.090 0.123 0.000 1.304 84 c CA -0.598 55.808 56.329 0.130 0.000 2.035 84 c CB -0.282 42.332 42.510 0.175 0.000 2.673 84 c HN 0.897 nan 8.230 nan 0.000 0.602 85 A N 3.178 126.051 122.820 0.087 0.000 2.429 85 A HA 0.417 4.738 4.320 0.002 0.000 0.242 85 A C 0.142 177.882 177.584 0.261 0.000 1.088 85 A CA -0.268 51.842 52.037 0.121 0.000 0.784 85 A CB -0.016 18.997 19.000 0.022 0.000 1.038 85 A HN 0.794 nan 8.150 nan 0.000 0.501 86 I N 0.733 121.424 120.570 0.203 0.000 2.741 86 I HA 0.261 4.432 4.170 0.002 0.000 0.288 86 I C 1.495 177.730 176.117 0.196 0.000 1.192 86 I CA 1.754 63.152 61.300 0.163 0.000 1.426 86 I CB -0.145 37.911 38.000 0.094 0.000 1.367 86 I HN 1.022 nan 8.210 nan 0.000 0.563 87 G N 4.585 113.429 108.800 0.074 0.000 2.157 87 G HA2 -0.255 3.706 3.960 0.002 0.000 0.239 87 G HA3 -0.255 3.706 3.960 0.002 0.000 0.239 87 G C -0.153 174.529 174.900 -0.363 0.000 0.982 87 G CA -0.552 44.466 45.100 -0.138 0.000 0.650 87 G HN 0.448 nan 8.290 nan 0.000 0.527 88 F N 0.315 120.290 119.950 0.041 0.000 2.561 88 F HA 0.882 5.410 4.527 0.001 0.000 0.321 88 F C 0.594 176.434 175.800 0.066 0.000 1.065 88 F CA -0.637 57.393 58.000 0.051 0.000 0.934 88 F CB 1.907 40.925 39.000 0.031 0.000 1.215 88 F HN 0.266 nan 8.300 nan 0.000 0.471 89 M N 0.919 120.690 119.600 0.285 0.000 2.721 89 M HA 0.925 5.406 4.480 0.002 0.000 0.271 89 M C -0.541 175.916 176.300 0.261 0.000 1.259 89 M CA -0.592 54.839 55.300 0.218 0.000 0.835 89 M CB 2.358 35.050 32.600 0.154 0.000 1.689 89 M HN 0.961 nan 8.290 nan 0.000 0.470 90 G N 0.522 109.452 108.800 0.217 0.000 2.541 90 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 90 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 90 G C -0.292 174.687 174.900 0.132 0.000 1.286 90 G CA 0.163 45.408 45.100 0.242 0.000 0.894 90 G HN 1.193 nan 8.290 nan 0.000 0.575 91 Q N -0.299 119.570 119.800 0.116 0.000 2.112 91 Q HA -0.119 4.222 4.340 0.002 0.000 0.206 91 Q C 2.001 177.960 176.000 -0.068 0.000 0.987 91 Q CA 1.955 57.796 55.803 0.065 0.000 0.858 91 Q CB -0.050 28.746 28.738 0.098 0.000 0.905 91 Q HN 0.587 nan 8.270 nan 0.000 0.420 92 R N -1.509 118.904 120.500 -0.144 0.000 2.577 92 R HA 0.224 4.565 4.340 0.002 0.000 0.344 92 R C 0.175 176.362 176.300 -0.188 0.000 1.037 92 R CA 0.195 56.107 56.100 -0.313 0.000 1.102 92 R CB 0.293 30.341 30.300 -0.420 0.000 1.313 92 R HN 0.262 nan 8.270 nan 0.000 0.561 93 c N 2.487 121.048 118.600 -0.064 0.000 4.365 93 c HA -0.103 4.468 4.570 0.002 0.000 0.299 93 c C 1.831 175.914 174.090 -0.011 0.000 1.409 93 c CA 1.161 57.500 56.329 0.017 0.000 2.007 93 c CB -1.765 40.739 42.510 -0.011 0.000 1.264 93 c HN 0.659 nan 8.230 nan 0.000 0.777 94 E N -1.074 119.041 120.200 -0.141 0.000 2.474 94 E HA 0.001 4.353 4.350 0.002 0.000 0.194 94 E C -0.036 176.369 176.600 -0.325 0.000 1.041 94 E CA 0.732 56.952 56.400 -0.301 0.000 0.874 94 E CB 0.131 29.525 29.700 -0.510 0.000 0.914 94 E HN 0.754 nan 8.360 nan 0.000 0.498 95 Y N 1.183 121.585 120.300 0.170 0.000 2.387 95 Y HA 0.444 4.995 4.550 0.001 0.000 0.336 95 Y C 0.320 176.273 175.900 0.088 0.000 1.067 95 Y CA -1.275 56.895 58.100 0.116 0.000 1.114 95 Y CB 1.436 39.931 38.460 0.058 0.000 1.208 95 Y HN -0.251 nan 8.280 nan 0.000 0.458 96 K N 2.175 122.644 120.400 0.114 0.000 2.174 96 K HA 0.234 4.556 4.320 0.002 0.000 0.275 96 K C -0.343 176.206 176.600 -0.085 0.000 1.015 96 K CA -0.257 55.919 56.287 -0.185 0.000 0.933 96 K CB 0.572 32.944 32.500 -0.213 0.000 1.025 96 K HN 0.652 nan 8.250 nan 0.000 0.463 97 E N 0.000 120.113 120.200 -0.144 0.000 2.725 97 E HA 0.000 4.351 4.350 0.002 0.000 0.291 97 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 97 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440