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 1pon_1_B DATA FIRST_RESID 38 DATA SEQUENCE VTEEDIEDLM KDSDKNNDGR IDFDEFLKMM EGVQ 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 38 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 38 V C 0.000 176.093 176.094 -0.002 0.000 1.182 38 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 38 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 39 T N 6.167 120.720 114.554 -0.002 0.000 2.681 39 T HA 0.264 4.613 4.350 -0.002 0.000 0.296 39 T C -0.341 174.358 174.700 -0.002 0.000 1.157 39 T CA -0.518 61.581 62.100 -0.002 0.000 1.025 39 T CB 2.011 70.878 68.868 -0.001 0.000 1.441 39 T HN -0.265 7.973 8.240 -0.003 0.000 0.504 40 E N -0.162 120.037 120.200 -0.001 0.000 2.478 40 E HA -0.252 4.097 4.350 -0.002 0.000 0.198 40 E C 1.271 177.870 176.600 -0.001 0.000 1.046 40 E CA 1.983 58.382 56.400 -0.001 0.000 0.870 40 E CB -0.461 29.238 29.700 -0.000 0.000 0.818 40 E HN 0.324 8.684 8.360 -0.001 0.000 0.527 41 E N -1.265 118.934 120.200 -0.001 0.000 2.106 41 E HA -0.321 4.028 4.350 -0.001 0.000 0.192 41 E C 1.693 178.291 176.600 -0.002 0.000 0.984 41 E CA 2.417 58.816 56.400 -0.002 0.000 0.806 41 E CB -0.597 29.102 29.700 -0.001 0.000 0.750 41 E HN 0.141 8.481 8.360 -0.001 0.020 0.458 42 D N 0.804 121.202 120.400 -0.003 0.000 2.092 42 D HA -0.259 4.378 4.640 -0.004 0.000 0.193 42 D C 2.405 178.702 176.300 -0.005 0.000 0.994 42 D CA 3.039 57.036 54.000 -0.004 0.000 0.828 42 D CB -0.550 40.247 40.800 -0.004 0.000 0.963 42 D HN -0.569 7.799 8.370 -0.003 0.000 0.450 43 I N -0.874 119.693 120.570 -0.005 0.000 2.194 43 I HA -0.494 3.671 4.170 -0.007 0.000 0.246 43 I C 1.710 177.825 176.117 -0.004 0.000 1.093 43 I CA 3.895 65.192 61.300 -0.005 0.000 1.355 43 I CB -0.062 37.936 38.000 -0.004 0.000 1.046 43 I HN -0.742 7.465 8.210 -0.004 0.000 0.413 44 E N -0.856 119.342 120.200 -0.003 0.000 2.110 44 E HA -0.374 3.975 4.350 -0.001 0.000 0.193 44 E C 2.620 179.218 176.600 -0.002 0.000 0.988 44 E CA 3.343 59.742 56.400 -0.001 0.000 0.804 44 E CB -0.448 29.252 29.700 -0.000 0.000 0.745 44 E HN -0.431 7.776 8.360 -0.003 0.151 0.458 45 D N -0.360 120.038 120.400 -0.003 0.000 2.224 45 D HA -0.133 4.505 4.640 -0.003 0.000 0.205 45 D C 2.337 178.633 176.300 -0.006 0.000 0.965 45 D CA 2.940 56.938 54.000 -0.004 0.000 0.852 45 D CB -0.115 40.683 40.800 -0.004 0.000 0.947 45 D HN -0.358 7.887 8.370 -0.003 0.122 0.494 46 L N 0.350 121.569 121.223 -0.007 0.000 2.095 46 L HA -0.156 4.177 4.340 -0.011 0.000 0.204 46 L C 1.494 178.357 176.870 -0.011 0.000 1.080 46 L CA 3.101 57.935 54.840 -0.011 0.000 0.759 46 L CB 0.204 42.255 42.059 -0.013 0.000 0.914 46 L HN -0.502 7.724 8.230 -0.007 0.000 0.439 47 M N -1.815 117.780 119.600 -0.008 0.000 2.279 47 M HA -0.325 4.150 4.480 -0.008 0.000 0.264 47 M C 2.250 178.549 176.300 -0.003 0.000 1.062 47 M CA 2.936 58.233 55.300 -0.005 0.000 1.099 47 M CB -0.603 31.996 32.600 -0.001 0.000 1.394 47 M HN -0.493 7.793 8.290 -0.008 0.000 0.426 48 K N -2.924 117.475 120.400 -0.002 0.000 2.262 48 K HA -0.155 4.166 4.320 0.001 0.000 0.200 48 K C 1.259 177.858 176.600 -0.002 0.000 1.049 48 K CA 1.912 58.198 56.287 -0.001 0.000 0.979 48 K CB -0.425 32.074 32.500 -0.000 0.000 0.773 48 K HN -0.696 7.541 8.250 -0.003 0.011 0.474 49 D N -0.814 119.583 120.400 -0.005 0.000 2.077 49 D HA -0.159 4.478 4.640 -0.005 0.000 0.196 49 D C 1.346 177.642 176.300 -0.007 0.000 0.986 49 D CA 2.607 56.603 54.000 -0.006 0.000 0.829 49 D CB 0.002 40.797 40.800 -0.008 0.000 0.983 49 D HN -0.356 7.827 8.370 -0.006 0.184 0.453 50 S N -1.606 114.088 115.700 -0.010 0.000 2.428 50 S HA -0.045 4.417 4.470 -0.014 0.000 0.230 50 S C 0.622 175.217 174.600 -0.008 0.000 1.014 50 S CA 1.194 59.386 58.200 -0.013 0.000 0.957 50 S CB 0.687 63.873 63.200 -0.022 0.000 0.784 50 S HN -0.380 7.923 8.310 -0.010 0.000 0.499 51 D N -0.237 120.161 120.400 -0.003 0.000 2.358 51 D HA -0.084 4.559 4.640 0.005 0.000 0.244 51 D C -0.747 175.555 176.300 0.003 0.000 1.163 51 D CA 1.347 55.349 54.000 0.003 0.000 0.945 51 D CB 1.109 41.912 40.800 0.006 0.000 1.152 51 D HN -0.785 7.582 8.370 -0.005 0.000 0.451 52 K N 0.028 120.431 120.400 0.006 0.000 2.889 52 K HA 0.051 4.373 4.320 0.003 0.000 0.209 52 K C 0.115 176.719 176.600 0.007 0.000 1.651 52 K CA 0.738 57.028 56.287 0.005 0.000 1.170 52 K CB 0.501 33.004 32.500 0.005 0.000 1.981 52 K HN 0.349 8.604 8.250 0.008 0.000 0.522 53 N N 0.163 118.868 118.700 0.009 0.000 2.571 53 N HA -0.199 4.546 4.740 0.008 0.000 0.189 53 N C 0.583 176.099 175.510 0.009 0.000 1.154 53 N CA -0.160 52.896 53.050 0.009 0.000 0.907 53 N CB -1.029 37.465 38.487 0.012 0.000 0.977 53 N HN 0.001 8.387 8.380 0.010 0.000 0.449 54 N N -2.544 116.162 118.700 0.009 0.000 2.758 54 N HA -0.360 4.443 4.740 0.009 -0.058 0.248 54 N C -1.412 174.105 175.510 0.011 0.000 1.076 54 N CA 0.695 53.750 53.050 0.009 0.000 0.696 54 N CB -1.261 37.230 38.487 0.007 0.000 0.979 54 N HN -0.202 8.140 8.380 0.009 0.044 0.550 55 D N 0.628 121.036 120.400 0.014 0.000 2.671 55 D HA 0.054 4.703 4.640 0.016 0.000 0.228 55 D C 0.638 176.949 176.300 0.017 0.000 1.102 55 D CA -0.632 53.378 54.000 0.017 0.000 1.044 55 D CB -1.028 39.785 40.800 0.022 0.000 1.113 55 D HN -0.487 8.162 8.370 0.015 -0.270 0.480 56 G N -0.323 108.486 108.800 0.014 0.000 2.564 56 G HA2 -0.237 3.731 3.960 0.012 0.000 0.217 56 G HA3 -0.237 3.730 3.960 0.011 0.000 0.217 56 G C -0.403 174.506 174.900 0.015 0.000 1.120 56 G CA 0.945 46.053 45.100 0.013 0.000 0.752 56 G HN -0.401 7.872 8.290 0.012 0.024 0.558 57 R N -0.995 119.516 120.500 0.018 0.000 2.589 57 R HA 0.194 4.547 4.340 0.021 0.000 0.293 57 R C -1.398 174.920 176.300 0.030 0.000 0.963 57 R CA -2.041 54.072 56.100 0.022 0.000 0.905 57 R CB 1.548 31.860 30.300 0.019 0.000 1.144 57 R HN -0.436 7.778 8.270 0.018 0.067 0.459 58 I N 1.697 122.290 120.570 0.038 0.000 2.412 58 I HA 0.062 4.264 4.170 0.054 0.000 0.296 58 I C -0.637 175.519 176.117 0.064 0.000 0.987 58 I CA -0.661 60.672 61.300 0.054 0.000 1.180 58 I CB 1.737 39.775 38.000 0.063 0.000 1.340 58 I HN 0.153 8.384 8.210 0.034 0.000 0.455 59 D N 7.475 127.924 120.400 0.082 0.000 2.494 59 D HA 0.073 4.764 4.640 0.085 0.000 0.259 59 D C 0.392 176.799 176.300 0.178 0.000 1.109 59 D CA -1.558 52.505 54.000 0.105 0.000 1.040 59 D CB 1.729 42.583 40.800 0.089 0.000 1.175 59 D HN 0.043 8.458 8.370 0.075 0.000 0.584 60 F N 0.397 120.360 119.950 0.021 0.000 2.333 60 F HA -0.251 4.293 4.527 0.029 0.000 0.300 60 F C 0.654 176.521 175.800 0.112 0.000 1.083 60 F CA 1.238 59.253 58.000 0.026 0.000 1.395 60 F CB 0.023 38.983 39.000 -0.066 0.000 1.056 60 F HN 0.071 8.521 8.300 0.250 0.000 0.529 61 D N -1.254 119.353 120.400 0.345 0.000 2.240 61 D HA -0.402 4.374 4.640 0.228 0.000 0.204 61 D C 2.084 178.513 176.300 0.216 0.000 1.018 61 D CA 3.616 57.755 54.000 0.231 0.000 0.887 61 D CB -0.200 40.677 40.800 0.129 0.000 1.087 61 D HN -0.060 8.413 8.370 0.262 0.055 0.464 62 E N -0.257 120.034 120.200 0.152 0.000 2.277 62 E HA -0.500 3.896 4.350 0.078 0.000 0.216 62 E C 2.035 178.711 176.600 0.125 0.000 1.068 62 E CA 2.908 59.376 56.400 0.113 0.000 0.866 62 E CB -0.575 29.179 29.700 0.091 0.000 0.749 62 E HN -0.060 8.383 8.360 0.138 0.000 0.465 63 F N 0.398 120.356 119.950 0.012 0.000 2.102 63 F HA -0.335 4.146 4.527 -0.076 0.000 0.298 63 F C 1.567 177.351 175.800 -0.027 0.000 1.105 63 F CA 3.676 61.636 58.000 -0.067 0.000 1.239 63 F CB 0.021 38.870 39.000 -0.250 0.000 0.991 63 F HN -0.752 7.552 8.300 0.313 0.185 0.474 64 L N -3.770 117.584 121.223 0.218 0.000 2.127 64 L HA -0.493 3.917 4.340 0.117 0.000 0.211 64 L C 1.885 178.766 176.870 0.017 0.000 1.089 64 L CA 3.357 58.283 54.840 0.143 0.000 0.757 64 L CB -0.458 41.745 42.059 0.240 0.000 0.899 64 L HN -0.382 8.102 8.230 0.423 0.000 0.434 65 K N -2.316 118.093 120.400 0.014 0.000 2.244 65 K HA -0.098 4.285 4.320 -0.008 -0.067 0.200 65 K C 2.355 178.925 176.600 -0.050 0.000 1.052 65 K CA 2.003 58.285 56.287 -0.008 0.000 0.980 65 K CB -0.101 32.411 32.500 0.020 0.000 0.838 65 K HN -0.742 7.533 8.250 0.061 0.012 0.481 66 M N 1.578 121.135 119.600 -0.073 0.000 2.267 66 M HA -0.312 4.123 4.480 -0.075 0.000 0.263 66 M C 1.330 177.521 176.300 -0.181 0.000 1.063 66 M CA 3.185 58.417 55.300 -0.113 0.000 1.090 66 M CB 0.167 32.701 32.600 -0.111 0.000 1.392 66 M HN 0.289 8.558 8.290 -0.034 0.000 0.422 67 M N -1.618 117.827 119.600 -0.260 0.000 2.094 67 M HA -0.190 4.135 4.480 -0.258 0.000 0.256 67 M C 0.870 177.090 176.300 -0.133 0.000 1.096 67 M CA 2.506 57.653 55.300 -0.255 0.000 1.133 67 M CB 1.214 33.605 32.600 -0.349 0.000 1.284 67 M HN -0.337 7.769 8.290 -0.295 0.007 0.424 68 E N -3.849 116.295 120.200 -0.093 0.000 4.044 68 E HA 0.251 4.572 4.350 -0.050 0.000 0.216 68 E C 0.098 176.681 176.600 -0.028 0.000 1.104 68 E CA -1.036 55.335 56.400 -0.050 0.000 1.383 68 E CB -0.238 29.440 29.700 -0.036 0.000 1.195 68 E HN -0.540 7.760 8.360 -0.100 0.000 0.442 69 G N -0.104 108.678 108.800 -0.029 0.000 3.440 69 G HA2 0.000 3.957 3.960 -0.005 0.000 0.263 69 G HA3 0.000 3.988 3.960 -0.010 -0.034 0.263 69 G C -0.086 174.806 174.900 -0.014 0.000 1.236 69 G CA 0.005 45.097 45.100 -0.014 0.000 0.927 69 G HN -0.237 7.980 8.290 -0.044 0.047 0.530 70 V N -0.001 119.902 119.914 -0.018 0.000 2.555 70 V HA 0.004 4.116 4.120 -0.013 0.000 0.286 70 V C 0.223 176.311 176.094 -0.009 0.000 1.044 70 V CA -0.255 62.036 62.300 -0.015 0.000 1.026 70 V CB 0.603 32.415 31.823 -0.018 0.000 0.981 70 V HN -0.552 7.538 8.190 -0.024 0.086 0.480 71 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 71 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 71 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 71 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 71 Q HN 0.000 8.266 8.270 -0.007 0.000 0.481