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 2ds2_1_C DATA FIRST_RESID 2 DATA SEQUENCE LWRCQRQFLQ HQRLRACQRF IHRRAQFG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.820 176.870 -0.083 0.000 1.165 2 L CA 0.000 54.688 54.840 -0.253 0.000 0.813 2 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 3 W N 1.565 122.873 121.300 0.013 0.000 2.302 3 W HA -0.218 4.439 4.660 -0.004 0.000 0.320 3 W C 2.252 178.790 176.519 0.031 0.000 1.241 3 W CA 1.660 59.017 57.345 0.020 0.000 1.264 3 W CB -0.503 28.967 29.460 0.017 0.000 1.154 3 W HN 0.701 nan 8.180 nan 0.000 0.483 4 R N 0.239 120.895 120.500 0.260 0.000 2.105 4 R HA -0.186 4.151 4.340 -0.005 0.000 0.239 4 R C 2.208 178.589 176.300 0.135 0.000 1.135 4 R CA 2.314 58.515 56.100 0.168 0.000 0.967 4 R CB -0.651 29.723 30.300 0.123 0.000 0.861 4 R HN 0.108 nan 8.270 nan 0.000 0.442 5 C N -0.038 119.327 119.300 0.109 0.000 2.457 5 C HA 0.018 4.475 4.460 -0.005 0.000 0.278 5 C C 3.178 178.256 174.990 0.147 0.000 1.309 5 C CA 1.118 60.197 59.018 0.102 0.000 1.735 5 C CB -0.678 27.090 27.740 0.046 0.000 1.992 5 C HN 0.739 nan 8.230 nan 0.000 0.493 6 Q N 0.805 120.695 119.800 0.149 0.000 2.170 6 Q HA -0.179 4.158 4.340 -0.005 0.000 0.203 6 Q C 2.032 178.173 176.000 0.234 0.000 0.976 6 Q CA 1.668 57.585 55.803 0.190 0.000 0.858 6 Q CB -0.763 28.083 28.738 0.179 0.000 0.907 6 Q HN 0.763 nan 8.270 nan 0.000 0.433 7 R N -0.318 120.291 120.500 0.182 0.000 2.115 7 R HA -0.067 4.270 4.340 -0.005 0.000 0.230 7 R C 2.533 178.910 176.300 0.128 0.000 1.111 7 R CA 1.370 57.551 56.100 0.135 0.000 0.976 7 R CB 0.022 30.384 30.300 0.102 0.000 0.870 7 R HN 0.671 nan 8.270 nan 0.000 0.445 8 Q N -0.433 119.469 119.800 0.171 0.000 2.172 8 Q HA -0.133 4.204 4.340 -0.005 0.000 0.200 8 Q C 1.794 177.969 176.000 0.292 0.000 0.964 8 Q CA 0.969 56.900 55.803 0.213 0.000 0.855 8 Q CB -0.088 28.792 28.738 0.237 0.000 0.918 8 Q HN 0.239 nan 8.270 nan 0.000 0.444 9 F N 1.558 121.581 119.950 0.122 0.000 2.102 9 F HA -0.185 4.340 4.527 -0.003 0.000 0.298 9 F C 1.784 177.639 175.800 0.090 0.000 1.105 9 F CA 1.290 59.355 58.000 0.109 0.000 1.239 9 F CB -0.244 38.800 39.000 0.073 0.000 0.991 9 F HN -0.062 nan 8.300 nan 0.000 0.474 10 L N 0.002 121.238 121.223 0.021 0.000 2.093 10 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 10 L C 2.620 179.411 176.870 -0.132 0.000 1.085 10 L CA 1.655 56.431 54.840 -0.107 0.000 0.755 10 L CB -0.956 41.112 42.059 0.016 0.000 0.904 10 L HN 0.273 nan 8.230 nan 0.000 0.435 11 Q N -0.201 119.534 119.800 -0.108 0.000 2.234 11 Q HA -0.201 4.136 4.340 -0.005 0.000 0.206 11 Q C 0.813 176.581 176.000 -0.387 0.000 0.980 11 Q CA 1.230 56.891 55.803 -0.237 0.000 0.869 11 Q CB 0.121 28.691 28.738 -0.281 0.000 0.912 11 Q HN 0.565 nan 8.270 nan 0.000 0.436 12 H N 0.612 119.630 119.070 -0.087 0.000 2.591 12 H HA 0.122 4.675 4.556 -0.005 0.000 0.302 12 H C -0.240 174.993 175.328 -0.157 0.000 1.163 12 H CA 0.011 56.004 56.048 -0.092 0.000 1.049 12 H CB 0.464 30.197 29.762 -0.048 0.000 1.543 12 H HN 0.312 nan 8.280 nan 0.000 0.523 13 Q N 0.082 119.808 119.800 -0.123 0.000 2.481 13 Q HA -0.280 4.057 4.340 -0.005 0.000 0.272 13 Q C 0.435 176.277 176.000 -0.264 0.000 1.157 13 Q CA 0.694 56.410 55.803 -0.146 0.000 0.935 13 Q CB -1.669 27.029 28.738 -0.067 0.000 1.338 13 Q HN 0.660 nan 8.270 nan 0.000 0.494 14 R N -1.516 118.646 120.500 -0.562 0.000 3.863 14 R HA -0.241 4.096 4.340 -0.005 0.000 0.313 14 R C -0.164 175.788 176.300 -0.580 0.000 1.202 14 R CA 0.893 56.289 56.100 -1.173 0.000 0.852 14 R CB -2.296 27.625 30.300 -0.632 0.000 1.292 14 R HN 0.509 nan 8.270 nan 0.000 0.519 15 L N -1.295 119.775 121.223 -0.256 0.000 3.678 15 L HA -0.342 3.995 4.340 -0.005 0.000 0.425 15 L C 1.789 178.683 176.870 0.038 0.000 1.240 15 L CA 0.998 55.837 54.840 -0.002 0.000 0.876 15 L CB -1.009 41.144 42.059 0.156 0.000 1.766 15 L HN 0.382 nan 8.230 nan 0.000 0.917 16 R N 0.311 120.809 120.500 -0.003 0.000 2.117 16 R HA -0.225 4.112 4.340 -0.005 0.000 0.243 16 R C 2.270 178.614 176.300 0.073 0.000 1.143 16 R CA 1.752 57.873 56.100 0.035 0.000 0.968 16 R CB -0.222 30.086 30.300 0.013 0.000 0.863 16 R HN 0.675 nan 8.270 nan 0.000 0.444 17 A N 0.480 123.340 122.820 0.065 0.000 1.898 17 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 17 A C 2.361 180.022 177.584 0.130 0.000 1.181 17 A CA 1.383 53.470 52.037 0.084 0.000 0.620 17 A CB -0.684 18.347 19.000 0.052 0.000 0.819 17 A HN 0.459 nan 8.150 nan 0.000 0.442 18 C N -0.826 118.546 119.300 0.121 0.000 2.440 18 C HA -0.107 4.350 4.460 -0.005 0.000 0.278 18 C C 2.849 177.976 174.990 0.229 0.000 1.295 18 C CA 1.048 60.169 59.018 0.172 0.000 1.738 18 C CB -1.391 26.431 27.740 0.136 0.000 1.987 18 C HN 0.653 nan 8.230 nan 0.000 0.492 19 Q N 0.318 120.225 119.800 0.179 0.000 2.096 19 Q HA -0.170 4.167 4.340 -0.005 0.000 0.204 19 Q C 2.460 178.569 176.000 0.182 0.000 0.982 19 Q CA 1.371 57.272 55.803 0.163 0.000 0.850 19 Q CB -0.219 28.596 28.738 0.127 0.000 0.901 19 Q HN 0.669 nan 8.270 nan 0.000 0.422 20 R N -0.360 120.252 120.500 0.187 0.000 2.092 20 R HA -0.114 4.223 4.340 -0.005 0.000 0.231 20 R C 2.124 178.547 176.300 0.205 0.000 1.119 20 R CA 1.184 57.402 56.100 0.197 0.000 0.970 20 R CB -0.332 30.064 30.300 0.160 0.000 0.864 20 R HN 0.244 nan 8.270 nan 0.000 0.440 21 F N 1.565 121.570 119.950 0.092 0.000 2.102 21 F HA -0.142 4.383 4.527 -0.004 0.000 0.298 21 F C 2.007 177.858 175.800 0.086 0.000 1.105 21 F CA 1.372 59.419 58.000 0.079 0.000 1.239 21 F CB -0.129 38.907 39.000 0.060 0.000 0.991 21 F HN -0.149 nan 8.300 nan 0.000 0.474 22 I N -0.236 120.388 120.570 0.090 0.000 2.226 22 I HA -0.335 3.833 4.170 -0.005 0.000 0.245 22 I C 2.477 178.580 176.117 -0.024 0.000 1.100 22 I CA 1.683 62.976 61.300 -0.011 0.000 1.374 22 I CB -0.754 37.321 38.000 0.124 0.000 1.057 22 I HN 0.246 nan 8.210 nan 0.000 0.413 23 H N 1.637 120.668 119.070 -0.066 0.000 2.353 23 H HA -0.093 4.460 4.556 -0.006 0.000 0.300 23 H C 2.324 177.564 175.328 -0.145 0.000 1.090 23 H CA 1.771 57.769 56.048 -0.083 0.000 1.327 23 H CB -0.043 29.700 29.762 -0.031 0.000 1.383 23 H HN 0.136 nan 8.280 nan 0.000 0.508 24 R N -0.385 120.023 120.500 -0.153 0.000 2.096 24 R HA -0.044 4.293 4.340 -0.005 0.000 0.235 24 R C 2.438 178.632 176.300 -0.177 0.000 1.127 24 R CA 1.024 57.029 56.100 -0.157 0.000 0.968 24 R CB 0.083 30.409 30.300 0.044 0.000 0.861 24 R HN 0.165 nan 8.270 nan 0.000 0.440 25 R N 0.509 120.837 120.500 -0.287 0.000 2.096 25 R HA -0.011 4.326 4.340 -0.005 0.000 0.235 25 R C 2.160 178.350 176.300 -0.183 0.000 1.127 25 R CA 1.494 57.431 56.100 -0.271 0.000 0.968 25 R CB -0.827 29.214 30.300 -0.431 0.000 0.861 25 R HN 0.244 nan 8.270 nan 0.000 0.440 26 A N 0.947 123.666 122.820 -0.167 0.000 1.902 26 A HA -0.172 4.146 4.320 -0.005 0.000 0.217 26 A C 2.103 179.566 177.584 -0.203 0.000 1.181 26 A CA 1.207 53.170 52.037 -0.122 0.000 0.623 26 A CB -0.226 18.753 19.000 -0.036 0.000 0.818 26 A HN 0.195 nan 8.150 nan 0.000 0.443 27 Q N -1.666 117.895 119.800 -0.399 0.000 2.163 27 Q HA 0.062 4.399 4.340 -0.005 0.000 0.198 27 Q C 1.251 176.831 176.000 -0.700 0.000 0.954 27 Q CA 1.221 56.609 55.803 -0.691 0.000 0.851 27 Q CB -0.063 27.921 28.738 -1.256 0.000 0.928 27 Q HN 0.814 nan 8.270 nan 0.000 0.459 28 F N -0.939 118.949 119.950 -0.104 0.000 2.728 28 F HA 0.364 4.890 4.527 -0.002 0.000 0.314 28 F C 1.238 176.995 175.800 -0.072 0.000 1.094 28 F CA 0.108 58.058 58.000 -0.082 0.000 1.217 28 F CB 0.646 39.593 39.000 -0.087 0.000 1.056 28 F HN 0.046 nan 8.300 nan 0.000 0.577 29 G N 0.000 108.822 108.800 0.037 0.000 5.446 29 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 29 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 29 G CA 0.000 45.106 45.100 0.011 0.000 0.502 29 G HN 0.000 nan 8.290 nan 0.000 0.925