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 1ju8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADcNGAcSPF EVPPcRSRDc RcVPIGLFVG FcIHPTG 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 A HA 0.000 4.212 4.320 -0.180 0.000 0.244 1 A C 0.000 177.469 177.584 -0.191 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.141 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 2 D N 1.687 121.862 120.400 -0.374 0.000 2.733 2 D HA 0.098 4.651 4.640 -0.145 0.000 0.262 2 D C -1.088 175.078 176.300 -0.224 0.000 1.497 2 D CA 0.341 54.177 54.000 -0.273 0.000 1.101 2 D CB 1.046 41.695 40.800 -0.252 0.000 1.014 2 D HN 0.025 8.005 8.370 -0.651 0.000 0.319 3 c N 2.539 120.986 118.600 -0.254 0.000 2.206 3 c HA 0.068 4.623 4.570 -0.025 0.000 0.324 3 c C -2.187 171.906 174.090 0.005 0.000 1.120 3 c CA -0.242 56.065 56.329 -0.036 0.000 1.546 3 c CB -2.762 39.805 42.510 0.095 0.000 2.023 3 c HN 0.188 8.151 8.230 -0.444 0.000 0.448 4 N N 5.617 124.315 118.700 -0.003 0.000 3.344 4 N HA 0.515 5.506 4.740 0.115 -0.182 0.296 4 N C -0.100 175.457 175.510 0.078 0.000 1.571 4 N CA -1.010 52.075 53.050 0.058 0.000 0.844 4 N CB 3.453 41.950 38.487 0.016 0.000 1.718 4 N HN -0.448 7.919 8.380 -0.022 0.000 0.589 5 G N -1.367 107.499 108.800 0.110 0.000 2.542 5 G HA2 -0.299 3.745 3.960 0.140 0.000 0.235 5 G HA3 -0.299 3.719 3.960 0.097 0.000 0.235 5 G C -1.812 173.235 174.900 0.246 0.000 1.286 5 G CA -0.233 44.952 45.100 0.141 0.000 0.904 5 G HN 0.208 8.561 8.290 0.104 0.000 0.577 6 A N 1.400 124.330 122.820 0.183 0.000 2.310 6 A HA 0.337 4.864 4.320 0.146 -0.119 0.299 6 A C -0.344 177.228 177.584 -0.019 0.000 1.147 6 A CA -0.930 51.152 52.037 0.076 0.000 0.818 6 A CB 1.441 20.436 19.000 -0.009 0.000 1.096 6 A HN -0.004 8.222 8.150 0.127 0.000 0.495 7 c N 0.879 119.411 118.600 -0.114 0.000 2.411 7 c HA 0.535 5.226 4.570 -0.013 -0.128 0.330 7 c C -0.760 173.284 174.090 -0.077 0.000 1.224 7 c CA -2.629 53.668 56.329 -0.054 0.000 1.770 7 c CB 1.894 44.395 42.510 -0.015 0.000 2.297 7 c HN -0.077 7.907 8.230 -0.283 0.076 0.507 8 S N 2.096 117.784 115.700 -0.020 0.000 2.536 8 S HA 0.491 4.964 4.470 0.004 0.000 0.298 8 S C -1.709 172.898 174.600 0.012 0.000 1.083 8 S CA -2.510 55.700 58.200 0.017 0.000 0.995 8 S CB 1.416 64.659 63.200 0.072 0.000 1.058 8 S HN -0.488 7.820 8.310 -0.004 0.000 0.488 9 P HA 0.087 4.465 4.420 -0.071 0.000 0.216 9 P C -0.160 177.091 177.300 -0.081 0.000 1.151 9 P CA 1.431 64.473 63.100 -0.097 0.000 0.863 9 P CB 0.304 31.881 31.700 -0.205 0.000 0.790 10 F N -1.730 118.210 119.950 -0.016 0.000 2.225 10 F HA -0.282 4.240 4.527 -0.008 0.000 0.302 10 F C 0.050 175.844 175.800 -0.011 0.000 1.068 10 F CA 1.546 59.539 58.000 -0.011 0.000 1.327 10 F CB -0.337 38.657 39.000 -0.010 0.000 1.043 10 F HN -0.417 7.871 8.300 -0.021 0.000 0.506 11 E N -1.161 119.138 120.200 0.164 0.000 2.248 11 E HA 0.093 4.499 4.350 0.094 0.000 0.272 11 E C -1.558 175.069 176.600 0.045 0.000 1.008 11 E CA -0.697 55.757 56.400 0.090 0.000 0.856 11 E CB 1.455 31.197 29.700 0.070 0.000 1.120 11 E HN -0.525 7.857 8.360 0.156 0.071 0.397 12 V N 2.128 122.063 119.914 0.034 0.000 2.739 12 V HA 0.245 4.458 4.120 0.014 -0.085 0.293 12 V C -2.163 173.941 176.094 0.017 0.000 1.199 12 V CA -2.233 60.078 62.300 0.019 0.000 0.931 12 V CB 1.980 33.812 31.823 0.014 0.000 1.052 12 V HN 0.084 8.297 8.190 0.039 0.000 0.441 13 P HA 0.351 4.777 4.420 0.010 0.000 0.269 13 P C -1.825 175.484 177.300 0.015 0.000 1.215 13 P CA -1.574 61.533 63.100 0.013 0.000 0.780 13 P CB -0.014 31.693 31.700 0.012 0.000 0.898 14 P HA -0.097 4.442 4.420 0.017 -0.109 0.226 14 P C -0.102 177.208 177.300 0.016 0.000 1.153 14 P CA 1.224 64.332 63.100 0.014 0.000 0.777 14 P CB 0.831 32.535 31.700 0.006 0.000 0.794 15 c N -5.942 112.669 118.600 0.018 0.000 3.363 15 c HA 0.289 4.869 4.570 0.017 0.000 0.539 15 c C 0.090 174.187 174.090 0.011 0.000 1.240 15 c CA 0.122 56.461 56.329 0.017 0.000 2.560 15 c CB 1.158 43.683 42.510 0.025 0.000 3.458 15 c HN 0.069 8.260 8.230 0.017 0.049 0.472 16 R N -2.718 117.789 120.500 0.012 0.000 1.783 16 R HA -0.119 4.226 4.340 0.008 0.000 0.166 16 R C -2.135 174.172 176.300 0.011 0.000 0.626 16 R CA 0.758 56.863 56.100 0.008 0.000 2.506 16 R CB -0.554 29.746 30.300 0.000 0.000 1.105 16 R HN 0.237 8.516 8.270 0.016 0.000 0.507 17 S N 0.550 116.260 115.700 0.017 0.000 2.478 17 S HA 0.419 4.900 4.470 0.019 0.000 0.312 17 S C 0.683 175.299 174.600 0.026 0.000 1.094 17 S CA -0.997 57.217 58.200 0.023 0.000 1.081 17 S CB 1.992 65.213 63.200 0.034 0.000 1.007 17 S HN -0.304 8.018 8.310 0.020 0.000 0.475 18 R N 5.298 125.811 120.500 0.021 0.000 2.115 18 R HA -0.263 4.088 4.340 0.017 0.000 0.230 18 R C 0.042 176.356 176.300 0.022 0.000 1.111 18 R CA 2.241 58.352 56.100 0.018 0.000 0.976 18 R CB -0.702 29.606 30.300 0.014 0.000 0.870 18 R HN 0.642 8.923 8.270 0.019 0.000 0.445 19 D N -2.738 117.678 120.400 0.027 0.000 2.310 19 D HA -0.107 4.546 4.640 0.022 0.000 0.212 19 D C -0.075 176.248 176.300 0.038 0.000 0.965 19 D CA 0.426 54.444 54.000 0.029 0.000 0.879 19 D CB -0.505 40.314 40.800 0.032 0.000 0.921 19 D HN 0.193 8.564 8.370 0.027 0.015 0.510 20 c N -0.257 118.372 118.600 0.049 0.000 2.328 20 c HA 0.158 4.768 4.570 0.067 0.000 0.378 20 c C -1.107 173.011 174.090 0.047 0.000 1.249 20 c CA -1.434 54.934 56.329 0.065 0.000 2.204 20 c CB 2.759 45.326 42.510 0.095 0.000 2.218 20 c HN -0.623 7.450 8.230 0.045 0.184 0.564 21 R N -2.745 117.786 120.500 0.052 0.000 2.740 21 R HA 0.401 4.758 4.340 0.028 0.000 0.273 21 R C -1.802 174.525 176.300 0.045 0.000 0.998 21 R CA -2.113 54.010 56.100 0.038 0.000 0.900 21 R CB 2.675 32.992 30.300 0.029 0.000 1.223 21 R HN -0.273 8.036 8.270 0.066 0.000 0.466 22 c N 2.097 120.715 118.600 0.030 0.000 2.369 22 c HA 0.174 4.884 4.570 0.046 -0.112 0.358 22 c C -0.715 173.394 174.090 0.033 0.000 1.274 22 c CA -1.803 54.543 56.329 0.028 0.000 1.935 22 c CB -0.486 42.024 42.510 0.000 0.000 2.431 22 c HN 0.495 8.736 8.230 0.018 0.000 0.545 23 V N 9.508 129.461 119.914 0.065 0.000 2.239 23 V HA 0.328 4.478 4.120 0.049 0.000 0.267 23 V C -1.833 174.311 176.094 0.083 0.000 1.056 23 V CA -2.377 59.972 62.300 0.081 0.000 0.830 23 V CB 1.769 33.665 31.823 0.122 0.000 1.090 23 V HN 0.904 9.043 8.190 0.092 0.106 0.459 24 P HA 0.172 4.541 4.420 -0.085 0.000 0.279 24 P C -1.166 176.149 177.300 0.025 0.000 1.318 24 P CA 0.022 63.108 63.100 -0.024 0.000 0.819 24 P CB -0.648 31.021 31.700 -0.053 0.000 0.927 25 I N -0.684 119.939 120.570 0.087 0.000 4.197 25 I HA 0.410 4.610 4.170 0.049 0.000 0.307 25 I C -0.027 176.144 176.117 0.090 0.000 1.236 25 I CA -0.759 60.601 61.300 0.101 0.000 1.321 25 I CB 1.488 39.583 38.000 0.158 0.000 1.309 25 I HN -0.410 7.866 8.210 0.110 0.000 0.450 26 G N 0.485 109.376 108.800 0.151 0.000 2.334 26 G HA2 -0.096 3.939 3.960 0.125 0.000 0.261 26 G HA3 -0.096 3.989 3.960 0.182 -0.016 0.261 26 G C 0.474 175.360 174.900 -0.023 0.000 1.257 26 G CA -0.008 45.164 45.100 0.120 0.000 0.935 26 G HN -0.389 8.026 8.290 0.208 0.000 0.480 27 L N 4.030 125.178 121.223 -0.124 0.000 2.283 27 L HA -0.338 3.842 4.340 -0.267 0.000 0.217 27 L C 0.494 177.037 176.870 -0.545 0.000 1.104 27 L CA 2.351 56.966 54.840 -0.376 0.000 0.772 27 L CB 0.005 41.734 42.059 -0.551 0.000 0.899 27 L HN 0.462 8.651 8.230 -0.069 0.000 0.439 28 F N -6.205 113.758 119.950 0.022 0.000 2.746 28 F HA 0.189 4.730 4.527 0.023 0.000 0.313 28 F C 0.074 175.861 175.800 -0.023 0.000 1.095 28 F CA -0.599 57.410 58.000 0.014 0.000 1.224 28 F CB 1.101 40.114 39.000 0.022 0.000 1.060 28 F HN -0.631 7.618 8.300 0.002 0.052 0.584 29 V N -2.227 117.729 119.914 0.070 0.000 3.159 29 V HA 0.139 4.193 4.120 -0.110 0.000 0.308 29 V C -2.699 173.154 176.094 -0.400 0.000 1.190 29 V CA -2.137 60.070 62.300 -0.155 0.000 1.037 29 V CB 3.192 34.904 31.823 -0.185 0.000 1.060 29 V HN -0.893 7.190 8.190 0.071 0.149 0.437 30 G N -1.189 107.190 108.800 -0.701 0.000 3.015 30 G HA2 0.638 4.390 3.960 -0.471 0.000 0.281 30 G HA3 0.638 4.400 3.960 -0.330 0.000 0.281 30 G C -1.618 172.493 174.900 -1.315 0.000 1.386 30 G CA -1.409 43.270 45.100 -0.701 0.000 0.959 30 G HN -0.308 7.606 8.290 -0.626 0.000 0.522 31 F N -2.781 117.189 119.950 0.033 0.000 2.591 31 F HA 0.313 4.902 4.527 0.036 -0.041 0.309 31 F C -0.862 174.959 175.800 0.034 0.000 1.098 31 F CA -1.050 56.970 58.000 0.034 0.000 0.937 31 F CB 4.413 43.433 39.000 0.032 0.000 1.250 31 F HN -0.272 7.930 8.300 0.030 0.117 0.447 32 c N 1.814 120.532 118.600 0.195 0.000 2.459 32 c HA 0.416 5.047 4.570 0.101 0.000 0.374 32 c C -0.585 173.594 174.090 0.150 0.000 1.241 32 c CA 0.135 56.541 56.329 0.128 0.000 2.352 32 c CB 0.686 43.247 42.510 0.085 0.000 2.490 32 c HN 0.374 8.557 8.230 0.206 0.171 0.583 33 I N -2.376 118.278 120.570 0.140 0.000 2.918 33 I HA 0.711 5.294 4.170 0.227 -0.276 0.301 33 I C -2.691 173.556 176.117 0.216 0.000 1.312 33 I CA -1.536 59.872 61.300 0.179 0.000 1.007 33 I CB 3.225 41.297 38.000 0.121 0.000 1.281 33 I HN -0.135 8.145 8.210 0.116 0.000 0.440 34 H N 1.686 120.772 119.070 0.027 0.000 2.675 34 H HA 0.594 5.162 4.556 0.020 0.000 0.258 34 H C -1.851 173.486 175.328 0.016 0.000 1.271 34 H CA -3.295 52.765 56.048 0.020 0.000 1.462 34 H CB 0.028 29.801 29.762 0.018 0.000 1.467 34 H HN 0.092 8.678 8.280 0.510 0.000 0.501 35 P HA -0.031 4.269 4.420 -0.200 0.000 0.275 35 P C -0.628 176.596 177.300 -0.128 0.000 1.270 35 P CA -0.616 62.401 63.100 -0.138 0.000 0.791 35 P CB 0.563 32.231 31.700 -0.053 0.000 1.089 36 T N -1.317 113.177 114.554 -0.101 0.000 2.904 36 T HA 0.032 4.342 4.350 -0.067 0.000 0.290 36 T C 0.149 174.831 174.700 -0.030 0.000 1.018 36 T CA 0.250 62.312 62.100 -0.064 0.000 1.075 36 T CB 0.342 69.177 68.868 -0.055 0.000 0.986 36 T HN -0.068 8.114 8.240 -0.095 0.000 0.523 37 G N 0.000 108.791 108.800 -0.014 0.000 5.446 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 37 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 37 G HN 0.000 8.283 8.290 -0.012 0.000 0.925