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 1v90_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcLGEGEKcA DWSGPSccDG FYcScRSMPY cRcRNNS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.982 3.960 0.036 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 c N -0.594 118.035 118.600 0.048 0.000 2.876 2 c HA 0.161 4.770 4.570 0.064 0.000 0.276 2 c C 0.253 174.393 174.090 0.084 0.000 1.582 2 c CA -1.944 54.425 56.329 0.067 0.000 2.061 2 c CB 1.019 43.569 42.510 0.067 0.000 2.044 2 c HN -0.043 8.211 8.230 0.040 0.000 0.647 3 L N 2.042 123.333 121.223 0.114 0.000 2.599 3 L HA 0.107 4.490 4.340 0.073 0.000 0.241 3 L C 0.856 177.792 176.870 0.110 0.000 1.207 3 L CA -0.916 53.983 54.840 0.097 0.000 0.987 3 L CB -0.237 41.874 42.059 0.087 0.000 1.318 3 L HN 0.214 8.597 8.230 0.142 -0.068 0.458 4 G N 2.095 110.958 108.800 0.105 0.000 2.578 4 G HA2 -0.446 3.577 3.960 0.104 0.000 0.313 4 G HA3 -0.446 3.537 3.960 0.038 0.000 0.313 4 G C -0.465 174.528 174.900 0.155 0.000 1.324 4 G CA 1.007 46.166 45.100 0.098 0.000 0.955 4 G HN -0.386 7.959 8.290 0.091 0.000 0.541 5 E N -0.016 120.159 120.200 -0.042 0.000 2.444 5 E HA 0.016 3.846 4.350 -0.867 0.000 0.203 5 E C 0.245 176.534 176.600 -0.519 0.000 0.847 5 E CA 0.584 56.712 56.400 -0.454 0.000 1.142 5 E CB 1.121 30.644 29.700 -0.295 0.000 1.125 5 E HN 0.271 8.601 8.360 -0.050 0.000 0.521 6 G N -1.015 107.627 108.800 -0.263 0.000 3.126 6 G HA2 0.047 3.852 3.960 -0.259 0.000 0.224 6 G HA3 0.047 3.908 3.960 -0.165 0.000 0.224 6 G C -0.629 174.189 174.900 -0.136 0.000 1.142 6 G CA -0.504 44.471 45.100 -0.207 0.000 0.759 6 G HN -0.309 7.874 8.290 -0.178 0.000 0.550 7 E N 1.038 121.168 120.200 -0.115 0.000 2.159 7 E HA -0.113 4.198 4.350 -0.066 0.000 0.272 7 E C -0.333 176.236 176.600 -0.051 0.000 1.138 7 E CA -0.506 55.854 56.400 -0.067 0.000 0.915 7 E CB 0.078 29.755 29.700 -0.038 0.000 1.028 7 E HN -0.121 8.040 8.360 -0.139 0.116 0.423 8 K N 4.383 124.757 120.400 -0.044 0.000 2.436 8 K HA -0.193 4.112 4.320 -0.024 0.000 0.275 8 K C -0.230 176.374 176.600 0.006 0.000 0.999 8 K CA 0.362 56.637 56.287 -0.021 0.000 0.980 8 K CB 0.468 32.958 32.500 -0.017 0.000 0.919 8 K HN -0.056 8.163 8.250 -0.052 0.000 0.484 9 c N 0.977 119.595 118.600 0.030 0.000 2.705 9 c HA -0.099 4.507 4.570 0.060 0.000 0.365 9 c C -0.243 173.889 174.090 0.069 0.000 1.353 9 c CA -0.543 55.820 56.329 0.056 0.000 2.339 9 c CB -0.980 41.570 42.510 0.066 0.000 2.576 9 c HN 0.271 8.517 8.230 0.027 0.000 0.716 10 A N -0.947 121.933 122.820 0.100 0.000 2.581 10 A HA 0.047 4.445 4.320 0.130 0.000 0.294 10 A C -1.694 175.994 177.584 0.174 0.000 1.035 10 A CA -0.172 51.956 52.037 0.152 0.000 0.684 10 A CB 2.207 21.325 19.000 0.196 0.000 1.282 10 A HN -0.106 8.103 8.150 0.098 0.000 0.417 11 D N 0.863 121.360 120.400 0.161 0.000 2.378 11 D HA -0.216 4.464 4.640 0.066 0.000 0.222 11 D C 0.744 177.098 176.300 0.090 0.000 0.980 11 D CA 1.699 55.750 54.000 0.085 0.000 0.907 11 D CB -0.413 40.396 40.800 0.015 0.000 0.899 11 D HN 0.268 8.737 8.370 0.166 0.000 0.527 12 W N -1.438 119.866 121.300 0.007 0.000 2.333 12 W HA -0.238 4.425 4.660 0.005 0.000 0.316 12 W C 0.995 177.519 176.519 0.009 0.000 1.215 12 W CA 2.290 59.639 57.345 0.007 0.000 1.278 12 W CB 0.110 29.575 29.460 0.007 0.000 1.154 12 W HN -0.196 8.197 8.180 0.478 0.074 0.486 13 S N -3.985 111.873 115.700 0.264 0.000 2.559 13 S HA 0.112 4.665 4.470 0.138 0.000 0.226 13 S C -0.638 174.023 174.600 0.103 0.000 1.000 13 S CA -0.116 58.177 58.200 0.156 0.000 0.948 13 S CB 1.666 64.950 63.200 0.140 0.000 0.870 13 S HN -0.542 7.941 8.310 0.288 0.000 0.497 14 G N 1.701 110.563 108.800 0.104 0.000 3.399 14 G HA2 -0.202 3.797 3.960 0.065 0.000 0.685 14 G HA3 -0.202 3.792 3.960 0.056 0.000 0.685 14 G C -3.204 171.741 174.900 0.076 0.000 0.952 14 G CA -1.067 44.076 45.100 0.072 0.000 0.793 14 G HN -0.783 7.419 8.290 0.137 0.170 0.492 15 P HA -0.118 4.352 4.420 0.083 0.000 0.266 15 P C -1.317 176.029 177.300 0.077 0.000 1.193 15 P CA 0.569 63.715 63.100 0.077 0.000 0.770 15 P CB 0.249 31.991 31.700 0.069 0.000 0.836 16 S N -0.271 115.485 115.700 0.093 0.000 2.571 16 S HA -0.060 4.464 4.470 0.090 0.000 0.205 16 S C -1.393 173.282 174.600 0.125 0.000 0.865 16 S CA 0.864 59.120 58.200 0.094 0.000 1.315 16 S CB 1.337 64.580 63.200 0.071 0.000 0.952 16 S HN 0.397 8.767 8.310 0.101 0.000 0.363 17 c N 0.518 119.210 118.600 0.154 0.000 0.623 17 c HA -0.329 4.419 4.570 0.297 0.000 0.099 17 c C 1.102 175.309 174.090 0.195 0.000 0.315 17 c CA 0.326 56.817 56.329 0.271 0.000 1.710 17 c CB -1.327 41.383 42.510 0.333 0.000 2.973 17 c HN 0.161 8.471 8.230 0.133 0.000 0.988 18 c N 4.339 123.111 118.600 0.286 0.000 2.912 18 c HA -0.225 4.323 4.570 -0.037 0.000 0.308 18 c C 0.247 173.907 174.090 -0.717 0.000 1.391 18 c CA 0.923 57.212 56.329 -0.067 0.000 2.018 18 c CB 0.536 43.136 42.510 0.151 0.000 2.286 18 c HN 0.276 8.815 8.230 0.515 0.000 0.729 19 D N 1.697 121.743 120.400 -0.590 0.000 2.382 19 D HA -0.146 4.233 4.640 -0.436 0.000 0.240 19 D C 0.986 176.695 176.300 -0.984 0.000 1.146 19 D CA 1.959 55.615 54.000 -0.575 0.000 0.897 19 D CB 1.083 41.724 40.800 -0.265 0.000 1.197 19 D HN 0.460 8.634 8.370 -0.327 0.000 0.432 20 G N 0.234 108.706 108.800 -0.546 0.000 2.157 20 G HA2 -0.297 3.610 3.960 -0.088 0.000 0.248 20 G HA3 -0.297 3.558 3.960 -0.175 0.000 0.248 20 G C -1.766 173.080 174.900 -0.090 0.000 0.979 20 G CA 0.226 45.162 45.100 -0.274 0.000 0.650 20 G HN 0.601 8.689 8.290 -0.336 0.000 0.529 21 F N -4.991 114.984 119.950 0.042 0.000 2.680 21 F HA 0.382 4.980 4.527 -0.054 -0.103 0.315 21 F C -2.485 173.333 175.800 0.030 0.000 1.099 21 F CA -1.684 56.303 58.000 -0.022 0.000 1.033 21 F CB 1.307 40.262 39.000 -0.075 0.000 1.285 21 F HN -0.970 6.848 8.300 -0.694 0.065 0.457 22 Y N -1.807 118.595 120.300 0.170 0.000 2.446 22 Y HA 0.438 5.039 4.550 0.085 0.000 0.338 22 Y C -1.393 174.586 175.900 0.131 0.000 1.055 22 Y CA -2.386 55.779 58.100 0.108 0.000 1.101 22 Y CB 1.756 40.249 38.460 0.054 0.000 1.221 22 Y HN -0.034 8.023 8.280 -0.372 0.000 0.460 23 c N 2.366 121.108 118.600 0.237 0.000 2.459 23 c HA 0.050 4.788 4.570 0.082 -0.119 0.374 23 c C 0.124 174.335 174.090 0.202 0.000 1.241 23 c CA -0.973 55.448 56.329 0.153 0.000 2.352 23 c CB 1.057 43.645 42.510 0.129 0.000 2.490 23 c HN 0.211 8.595 8.230 0.258 0.000 0.583 24 S N 5.288 121.074 115.700 0.144 0.000 2.216 24 S HA 0.285 4.854 4.470 0.165 0.000 0.156 24 S C -0.243 174.422 174.600 0.108 0.000 1.665 24 S CA 0.108 58.401 58.200 0.155 0.000 1.262 24 S CB 0.204 63.516 63.200 0.188 0.000 1.207 24 S HN 0.429 8.800 8.310 0.102 0.000 0.427 25 c N 5.808 124.448 118.600 0.068 0.000 2.611 25 c HA 0.269 4.849 4.570 0.017 0.000 0.283 25 c C -0.059 174.002 174.090 -0.049 0.000 1.340 25 c CA 0.457 56.794 56.329 0.014 0.000 1.716 25 c CB -0.423 42.098 42.510 0.019 0.000 2.134 25 c HN 0.500 8.775 8.230 0.075 0.000 0.526 26 R N -1.643 118.843 120.500 -0.022 0.000 3.868 26 R HA -0.299 4.029 4.340 -0.019 0.000 0.476 26 R C -1.006 175.244 176.300 -0.083 0.000 0.241 26 R CA 1.082 57.156 56.100 -0.043 0.000 1.496 26 R CB -0.206 30.069 30.300 -0.042 0.000 1.052 26 R HN -0.310 7.965 8.270 0.008 0.000 0.541 27 S N -0.715 114.935 115.700 -0.083 0.000 2.481 27 S HA -0.153 4.276 4.470 -0.069 0.000 0.231 27 S C 0.767 175.278 174.600 -0.148 0.000 0.996 27 S CA 1.636 59.784 58.200 -0.087 0.000 0.942 27 S CB 0.177 63.343 63.200 -0.057 0.000 0.768 27 S HN 0.130 8.403 8.310 -0.063 0.000 0.520 28 M N 1.144 120.586 119.600 -0.263 0.000 2.245 28 M HA 0.030 4.315 4.480 -0.324 0.000 0.330 28 M C -1.151 174.883 176.300 -0.444 0.000 1.098 28 M CA -0.327 54.680 55.300 -0.488 0.000 1.172 28 M CB -0.016 31.920 32.600 -1.107 0.000 1.467 28 M HN -0.588 7.506 8.290 -0.242 0.051 0.454 29 P HA -0.118 4.247 4.420 -0.092 0.000 0.221 29 P C -1.605 175.645 177.300 -0.083 0.000 1.150 29 P CA 0.822 63.843 63.100 -0.132 0.000 0.800 29 P CB -0.086 31.607 31.700 -0.012 0.000 0.787 30 Y N -4.050 116.263 120.300 0.021 0.000 2.316 30 Y HA 0.178 4.739 4.550 0.019 0.000 0.331 30 Y C -1.577 174.337 175.900 0.024 0.000 1.083 30 Y CA -2.086 56.025 58.100 0.020 0.000 1.206 30 Y CB -0.155 38.315 38.460 0.015 0.000 1.195 30 Y HN -0.859 6.971 8.280 -0.704 0.028 0.497 31 c N 4.359 123.050 118.600 0.152 0.000 2.783 31 c HA 0.422 5.254 4.570 0.125 -0.188 0.312 31 c C -1.043 173.103 174.090 0.094 0.000 1.182 31 c CA -0.689 55.702 56.329 0.104 0.000 1.432 31 c CB 2.624 45.163 42.510 0.047 0.000 1.933 31 c HN 0.515 8.836 8.230 0.151 0.000 0.473 32 R N 1.408 121.956 120.500 0.080 0.000 2.741 32 R HA 0.174 4.531 4.340 0.028 0.000 0.276 32 R C -1.897 174.413 176.300 0.018 0.000 1.028 32 R CA -0.374 55.749 56.100 0.039 0.000 0.865 32 R CB 2.204 32.520 30.300 0.027 0.000 1.268 32 R HN 0.310 8.636 8.270 0.093 0.000 0.475 33 c N 0.381 118.967 118.600 -0.023 0.000 2.876 33 c HA 0.028 4.599 4.570 0.001 0.000 0.276 33 c C -0.834 173.173 174.090 -0.139 0.000 1.582 33 c CA 0.130 56.428 56.329 -0.051 0.000 2.061 33 c CB 0.017 42.470 42.510 -0.095 0.000 2.044 33 c HN 0.263 8.471 8.230 -0.036 0.000 0.647 34 R N -1.176 119.174 120.500 -0.251 0.000 2.943 34 R HA 0.041 4.220 4.340 -0.268 0.000 0.276 34 R C -2.237 173.756 176.300 -0.511 0.000 1.076 34 R CA -0.421 55.407 56.100 -0.453 0.000 0.899 34 R CB 0.693 30.552 30.300 -0.736 0.000 1.424 34 R HN 0.355 8.531 8.270 -0.157 0.000 0.344 35 N N 3.315 121.911 118.700 -0.173 0.000 2.415 35 N HA -0.145 4.804 4.740 0.145 -0.122 0.248 35 N C -0.549 174.965 175.510 0.007 0.000 1.271 35 N CA -0.071 52.984 53.050 0.008 0.000 0.913 35 N CB 0.500 39.017 38.487 0.051 0.000 1.129 35 N HN 0.008 8.302 8.380 -0.144 0.000 0.444 36 N N 0.986 119.754 118.700 0.113 0.000 2.530 36 N HA 0.057 4.923 4.740 0.211 0.000 0.277 36 N C -0.883 174.683 175.510 0.094 0.000 1.168 36 N CA 0.603 53.744 53.050 0.152 0.000 0.979 36 N CB 0.790 39.374 38.487 0.162 0.000 1.141 36 N HN -0.191 8.274 8.380 0.142 0.000 0.459 37 S N 0.000 115.753 115.700 0.089 0.000 2.498 37 S HA 0.000 4.499 4.470 0.049 0.000 0.327 37 S CA 0.000 58.235 58.200 0.059 0.000 1.107 37 S CB 0.000 63.232 63.200 0.053 0.000 0.593 37 S HN 0.000 8.377 8.310 0.112 0.000 0.517