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 2yvr_1_B DATA FIRST_RESID 3 DATA SEQUENCE GERTVYCNVH KHEPLVLFCE SCDTLTCRDC QLNAHKDHQY QFLED 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 3 G C 0.000 174.920 174.900 0.034 0.000 0.946 3 G CA 0.000 45.114 45.100 0.023 0.000 0.502 4 E N 0.619 120.838 120.200 0.031 0.000 2.609 4 E HA 0.159 4.512 4.350 0.004 0.000 0.208 4 E C 1.564 178.180 176.600 0.028 0.000 1.013 4 E CA -0.674 55.751 56.400 0.041 0.000 1.093 4 E CB 0.629 30.351 29.700 0.036 0.000 1.129 4 E HN 0.517 nan 8.360 nan 0.000 0.450 5 R N 0.815 121.326 120.500 0.019 0.000 2.080 5 R HA -0.033 4.309 4.340 0.004 0.000 0.236 5 R C 0.692 176.971 176.300 -0.036 0.000 1.137 5 R CA 1.191 57.288 56.100 -0.004 0.000 0.943 5 R CB -0.340 29.958 30.300 -0.003 0.000 0.846 5 R HN 0.005 nan 8.270 nan 0.000 0.431 6 T N 1.338 115.856 114.554 -0.060 0.000 2.856 6 T HA 0.336 4.689 4.350 0.004 0.000 0.292 6 T C -0.312 174.230 174.700 -0.262 0.000 0.980 6 T CA -0.429 61.539 62.100 -0.220 0.000 1.091 6 T CB 2.158 70.808 68.868 -0.363 0.000 0.936 6 T HN -0.182 nan 8.240 nan 0.000 0.503 7 V N 3.872 123.608 119.914 -0.296 0.000 2.459 7 V HA 0.443 4.565 4.120 0.004 0.000 0.295 7 V C -0.932 174.987 176.094 -0.290 0.000 1.029 7 V CA -0.875 61.333 62.300 -0.153 0.000 0.874 7 V CB 0.818 32.611 31.823 -0.051 0.000 0.985 7 V HN 0.785 nan 8.190 nan 0.000 0.438 8 Y N 1.888 122.208 120.300 0.034 0.000 2.534 8 Y HA 0.488 5.039 4.550 0.001 0.000 0.329 8 Y C 0.744 176.673 175.900 0.049 0.000 1.154 8 Y CA -0.422 57.706 58.100 0.046 0.000 1.192 8 Y CB 1.136 39.626 38.460 0.050 0.000 1.275 8 Y HN 0.686 nan 8.280 nan 0.000 0.491 9 C N 2.518 121.959 119.300 0.235 0.000 2.662 9 C HA 0.048 4.511 4.460 0.004 0.000 0.420 9 C C 1.534 176.597 174.990 0.122 0.000 1.314 9 C CA -0.413 58.699 59.018 0.156 0.000 1.963 9 C CB -0.426 27.432 27.740 0.197 0.000 2.686 9 C HN 0.904 nan 8.230 nan 0.000 0.609 10 N N 2.665 121.405 118.700 0.066 0.000 2.309 10 N HA -0.080 4.663 4.740 0.004 0.000 0.182 10 N C 1.489 176.987 175.510 -0.019 0.000 1.018 10 N CA 1.138 54.206 53.050 0.030 0.000 0.876 10 N CB 0.032 38.528 38.487 0.015 0.000 0.972 10 N HN 0.665 nan 8.380 nan 0.000 0.434 11 V N -0.362 119.508 119.914 -0.073 0.000 2.521 11 V HA -0.023 4.100 4.120 0.004 0.000 0.239 11 V C -0.101 175.795 176.094 -0.331 0.000 1.053 11 V CA 0.777 62.929 62.300 -0.246 0.000 1.073 11 V CB -0.296 31.287 31.823 -0.400 0.000 0.746 11 V HN 0.221 nan 8.190 nan 0.000 0.476 12 H N 0.917 120.009 119.070 0.036 0.000 2.741 12 H HA 0.290 4.849 4.556 0.005 0.000 0.261 12 H C 0.955 176.334 175.328 0.085 0.000 1.365 12 H CA -0.515 55.556 56.048 0.038 0.000 1.266 12 H CB 0.518 30.302 29.762 0.038 0.000 1.485 12 H HN 0.006 nan 8.280 nan 0.000 0.529 13 K N 0.759 121.228 120.400 0.116 0.000 2.218 13 K HA -0.186 4.137 4.320 0.004 0.000 0.205 13 K C 0.707 177.452 176.600 0.241 0.000 1.046 13 K CA 1.341 57.713 56.287 0.141 0.000 0.933 13 K CB -0.033 32.514 32.500 0.077 0.000 0.728 13 K HN 0.802 nan 8.250 nan 0.000 0.454 14 H N -0.024 119.076 119.070 0.050 0.000 2.551 14 H HA 0.128 4.686 4.556 0.003 0.000 0.271 14 H C -0.178 175.306 175.328 0.260 0.000 0.984 14 H CA -0.360 55.711 56.048 0.038 0.000 1.164 14 H CB 0.746 30.515 29.762 0.011 0.000 1.437 14 H HN 0.018 nan 8.280 nan 0.000 0.550 15 E N 2.026 122.467 120.200 0.401 0.000 2.174 15 E HA 0.211 4.564 4.350 0.004 0.000 0.282 15 E C -2.499 174.257 176.600 0.259 0.000 0.992 15 E CA -2.313 54.262 56.400 0.291 0.000 0.803 15 E CB 1.627 31.428 29.700 0.169 0.000 1.090 15 E HN 0.163 nan 8.360 nan 0.000 0.396 16 P HA 0.108 nan 4.420 nan 0.000 0.271 16 P C -0.244 177.023 177.300 -0.054 0.000 1.216 16 P CA -0.111 62.893 63.100 -0.161 0.000 0.776 16 P CB 0.542 32.140 31.700 -0.169 0.000 0.881 17 L N 3.749 124.929 121.223 -0.072 0.000 2.325 17 L HA 0.109 4.452 4.340 0.004 0.000 0.284 17 L C 1.175 178.040 176.870 -0.008 0.000 1.089 17 L CA -0.004 54.823 54.840 -0.022 0.000 0.836 17 L CB 0.319 42.374 42.059 -0.007 0.000 1.184 17 L HN 0.301 nan 8.230 nan 0.000 0.444 18 V N 1.313 121.236 119.914 0.015 0.000 3.398 18 V HA 0.363 4.485 4.120 0.004 0.000 0.298 18 V C 0.143 176.289 176.094 0.087 0.000 1.496 18 V CA -0.163 62.190 62.300 0.088 0.000 1.044 18 V CB 0.118 32.045 31.823 0.173 0.000 0.880 18 V HN 0.457 nan 8.190 nan 0.000 0.443 19 L N -0.099 121.103 121.223 -0.036 0.000 2.309 19 L HA 0.726 5.068 4.340 0.004 0.000 0.261 19 L C -1.111 175.781 176.870 0.037 0.000 1.021 19 L CA -0.740 54.041 54.840 -0.098 0.000 0.823 19 L CB 2.492 44.335 42.059 -0.360 0.000 1.366 19 L HN 0.107 nan 8.230 nan 0.000 0.423 20 F N 0.954 120.860 119.950 -0.073 0.000 2.507 20 F HA 0.482 5.011 4.527 0.003 0.000 0.328 20 F C -0.460 175.329 175.800 -0.018 0.000 1.136 20 F CA -0.877 57.096 58.000 -0.045 0.000 0.930 20 F CB 1.318 40.313 39.000 -0.008 0.000 1.166 20 F HN 0.466 nan 8.300 nan 0.000 0.436 21 C N 7.007 126.066 119.300 -0.401 0.000 2.349 21 C HA 0.294 4.756 4.460 0.004 0.000 0.348 21 C C 1.367 176.276 174.990 -0.134 0.000 1.223 21 C CA -0.170 58.745 59.018 -0.171 0.000 1.746 21 C CB -0.694 26.905 27.740 -0.236 0.000 2.360 21 C HN 1.057 nan 8.230 nan 0.000 0.533 22 E N 2.021 122.307 120.200 0.143 0.000 2.150 22 E HA -0.111 4.241 4.350 0.004 0.000 0.193 22 E C 2.078 178.738 176.600 0.100 0.000 0.985 22 E CA 1.266 57.789 56.400 0.206 0.000 0.814 22 E CB 0.145 29.960 29.700 0.191 0.000 0.752 22 E HN 0.811 nan 8.360 nan 0.000 0.466 23 S N -0.043 115.698 115.700 0.068 0.000 2.419 23 S HA -0.120 4.352 4.470 0.004 0.000 0.233 23 S C 1.671 176.248 174.600 -0.037 0.000 1.016 23 S CA 0.777 58.966 58.200 -0.018 0.000 0.974 23 S CB 0.049 63.169 63.200 -0.133 0.000 0.786 23 S HN 0.384 nan 8.310 nan 0.000 0.492 24 C N 0.880 120.180 119.300 0.001 0.000 3.336 24 C HA 0.278 4.740 4.460 0.004 0.000 0.291 24 C C -0.025 174.919 174.990 -0.076 0.000 1.363 24 C CA -0.913 58.102 59.018 -0.004 0.000 1.737 24 C CB -0.607 27.207 27.740 0.124 0.000 2.274 24 C HN 0.477 nan 8.230 nan 0.000 0.663 25 D N 2.005 122.327 120.400 -0.130 0.000 2.689 25 D HA -0.131 4.511 4.640 0.004 0.000 0.237 25 D C -0.098 175.928 176.300 -0.455 0.000 1.148 25 D CA 1.362 55.280 54.000 -0.137 0.000 0.656 25 D CB -1.032 39.840 40.800 0.120 0.000 1.050 25 D HN 0.435 nan 8.370 nan 0.000 0.426 26 T N 0.386 114.424 114.554 -0.860 0.000 2.886 26 T HA 0.495 4.848 4.350 0.004 0.000 0.292 26 T C 0.656 174.922 174.700 -0.723 0.000 1.012 26 T CA -0.678 61.078 62.100 -0.574 0.000 0.982 26 T CB 1.893 70.608 68.868 -0.254 0.000 1.018 26 T HN 0.015 nan 8.240 nan 0.000 0.451 27 L N 3.578 124.591 121.223 -0.351 0.000 2.453 27 L HA 0.468 4.811 4.340 0.004 0.000 0.272 27 L C 0.940 177.691 176.870 -0.199 0.000 1.182 27 L CA 0.042 54.785 54.840 -0.162 0.000 0.858 27 L CB 0.447 42.516 42.059 0.015 0.000 1.120 27 L HN 0.801 nan 8.230 nan 0.000 0.474 28 T N -0.881 113.556 114.554 -0.196 0.000 2.896 28 T HA 0.573 4.926 4.350 0.004 0.000 0.297 28 T C -0.245 174.372 174.700 -0.139 0.000 1.108 28 T CA -1.050 60.919 62.100 -0.218 0.000 1.004 28 T CB 1.537 70.155 68.868 -0.417 0.000 1.159 28 T HN 0.766 nan 8.240 nan 0.000 0.499 29 C N 1.075 120.320 119.300 -0.090 0.000 2.484 29 C HA 0.654 5.117 4.460 0.004 0.000 0.409 29 C C 1.997 176.895 174.990 -0.153 0.000 1.434 29 C CA -0.963 58.013 59.018 -0.070 0.000 1.913 29 C CB 0.390 28.139 27.740 0.014 0.000 2.028 29 C HN 1.089 nan 8.230 nan 0.000 0.516 30 R N 0.385 120.809 120.500 -0.126 0.000 2.081 30 R HA -0.090 4.253 4.340 0.004 0.000 0.235 30 R C 1.591 177.763 176.300 -0.214 0.000 1.131 30 R CA 2.240 58.249 56.100 -0.153 0.000 0.960 30 R CB -0.374 29.891 30.300 -0.059 0.000 0.856 30 R HN 0.730 nan 8.270 nan 0.000 0.436 31 D N 0.255 120.475 120.400 -0.300 0.000 2.117 31 D HA -0.129 4.513 4.640 0.004 0.000 0.198 31 D C 1.965 178.061 176.300 -0.340 0.000 0.982 31 D CA 0.997 54.737 54.000 -0.433 0.000 0.828 31 D CB -0.385 39.890 40.800 -0.875 0.000 0.967 31 D HN 0.221 nan 8.370 nan 0.000 0.464 32 C N 0.446 119.594 119.300 -0.252 0.000 2.413 32 C HA -0.148 4.315 4.460 0.004 0.000 0.277 32 C C 2.733 177.709 174.990 -0.025 0.000 1.228 32 C CA 0.660 59.704 59.018 0.043 0.000 1.731 32 C CB -0.796 26.971 27.740 0.045 0.000 2.042 32 C HN 0.319 nan 8.230 nan 0.000 0.468 33 Q N 0.188 119.860 119.800 -0.214 0.000 2.170 33 Q HA -0.011 4.331 4.340 0.004 0.000 0.203 33 Q C 1.860 177.704 176.000 -0.259 0.000 0.976 33 Q CA 1.457 57.067 55.803 -0.321 0.000 0.858 33 Q CB -0.275 28.101 28.738 -0.604 0.000 0.907 33 Q HN 0.680 nan 8.270 nan 0.000 0.433 34 L N -0.404 120.696 121.223 -0.204 0.000 2.446 34 L HA 0.037 4.379 4.340 0.004 0.000 0.219 34 L C 1.548 178.355 176.870 -0.105 0.000 1.116 34 L CA 0.235 54.988 54.840 -0.145 0.000 0.844 34 L CB -0.100 41.888 42.059 -0.118 0.000 0.970 34 L HN 0.215 nan 8.230 nan 0.000 0.457 35 N N -0.116 118.527 118.700 -0.095 0.000 2.604 35 N HA 0.101 4.844 4.740 0.004 0.000 0.234 35 N C 1.760 177.208 175.510 -0.103 0.000 1.064 35 N CA 0.835 53.842 53.050 -0.071 0.000 1.202 35 N CB -0.252 38.214 38.487 -0.034 0.000 1.575 35 N HN 0.065 nan 8.380 nan 0.000 0.619 36 A N 1.339 124.106 122.820 -0.089 0.000 1.978 36 A HA -0.145 4.178 4.320 0.004 0.000 0.220 36 A C 1.235 178.516 177.584 -0.506 0.000 1.170 36 A CA 1.342 53.243 52.037 -0.227 0.000 0.636 36 A CB -0.757 18.117 19.000 -0.210 0.000 0.810 36 A HN 0.433 nan 8.150 nan 0.000 0.448 37 H N -0.927 117.918 119.070 -0.374 0.000 2.519 37 H HA 0.148 4.707 4.556 0.004 0.000 0.289 37 H C 0.312 175.237 175.328 -0.671 0.000 1.040 37 H CA -0.060 55.525 56.048 -0.772 0.000 1.165 37 H CB -0.060 29.444 29.762 -0.430 0.000 1.462 37 H HN 0.479 nan 8.280 nan 0.000 0.555 38 K N 1.619 121.833 120.400 -0.310 0.000 2.524 38 K HA -0.120 4.203 4.320 0.004 0.000 0.279 38 K C 0.021 176.584 176.600 -0.063 0.000 0.993 38 K CA 0.560 56.763 56.287 -0.140 0.000 1.030 38 K CB 0.379 32.829 32.500 -0.084 0.000 0.891 38 K HN 0.191 nan 8.250 nan 0.000 0.488 39 D N 0.329 120.766 120.400 0.063 0.000 2.603 39 D HA -0.181 4.462 4.640 0.004 0.000 0.180 39 D C -0.403 176.061 176.300 0.273 0.000 0.972 39 D CA 1.265 55.356 54.000 0.153 0.000 1.022 39 D CB -1.202 39.681 40.800 0.138 0.000 1.079 39 D HN 0.751 nan 8.370 nan 0.000 0.455 40 H N 0.474 119.613 119.070 0.116 0.000 2.603 40 H HA 0.265 4.824 4.556 0.005 0.000 0.370 40 H C 0.944 176.385 175.328 0.189 0.000 1.225 40 H CA -0.331 55.796 56.048 0.131 0.000 1.410 40 H CB 0.649 30.504 29.762 0.155 0.000 1.495 40 H HN -0.098 nan 8.280 nan 0.000 0.602 41 Q N 1.628 121.584 119.800 0.259 0.000 2.261 41 Q HA 0.179 4.521 4.340 0.004 0.000 0.252 41 Q C -0.846 175.288 176.000 0.224 0.000 0.915 41 Q CA -0.125 55.771 55.803 0.156 0.000 0.915 41 Q CB 1.317 30.096 28.738 0.070 0.000 1.204 41 Q HN 0.572 nan 8.270 nan 0.000 0.421 42 Y N -1.424 118.901 120.300 0.041 0.000 2.705 42 Y HA 0.648 5.200 4.550 0.004 0.000 0.332 42 Y C -1.129 174.778 175.900 0.012 0.000 1.221 42 Y CA -1.079 57.028 58.100 0.012 0.000 1.059 42 Y CB 1.572 39.986 38.460 -0.078 0.000 1.298 42 Y HN 0.436 nan 8.280 nan 0.000 0.459 43 Q N 0.893 120.803 119.800 0.183 0.000 2.377 43 Q HA 0.417 4.759 4.340 0.004 0.000 0.279 43 Q C -1.906 174.189 176.000 0.159 0.000 1.049 43 Q CA -0.935 54.938 55.803 0.116 0.000 0.825 43 Q CB 3.112 31.905 28.738 0.092 0.000 1.401 43 Q HN 0.677 nan 8.270 nan 0.000 0.404 44 F N 1.599 121.657 119.950 0.181 0.000 2.471 44 F HA 0.060 4.590 4.527 0.005 0.000 0.353 44 F C 1.595 177.449 175.800 0.091 0.000 1.113 44 F CA 0.209 58.291 58.000 0.137 0.000 1.262 44 F CB 0.552 39.610 39.000 0.097 0.000 1.146 44 F HN 0.556 nan 8.300 nan 0.000 0.578 45 L N 1.563 122.933 121.223 0.245 0.000 2.012 45 L HA -0.230 4.113 4.340 0.004 0.000 0.210 45 L C 2.070 179.007 176.870 0.112 0.000 1.073 45 L CA 1.637 56.562 54.840 0.141 0.000 0.748 45 L CB -0.514 41.611 42.059 0.110 0.000 0.891 45 L HN 0.678 nan 8.230 nan 0.000 0.431 46 E N -0.289 119.990 120.200 0.131 0.000 2.209 46 E HA -0.137 4.215 4.350 0.004 0.000 0.196 46 E C 0.314 176.953 176.600 0.065 0.000 0.993 46 E CA 0.534 56.976 56.400 0.071 0.000 0.819 46 E CB -0.051 29.675 29.700 0.043 0.000 0.745 46 E HN 0.515 nan 8.360 nan 0.000 0.477 47 D N 0.000 120.468 120.400 0.113 0.000 6.856 47 D HA 0.000 4.643 4.640 0.004 0.000 0.175 47 D CA 0.000 54.053 54.000 0.088 0.000 0.868 47 D CB 0.000 40.883 40.800 0.139 0.000 0.688 47 D HN 0.000 nan 8.370 nan 0.000 0.683