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 1yrn_1_A DATA FIRST_RESID 77 DATA SEQUENCE ISPQARAFLE QVFRRKQSLN SKEKEEVAKK CGITPLQVRV WFINKRMRS 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 77 I HA 0.000 nan 4.170 nan 0.000 0.288 77 I C 0.000 176.139 176.117 0.036 0.000 1.063 77 I CA 0.000 61.331 61.300 0.052 0.000 1.566 77 I CB 0.000 38.048 38.000 0.080 0.000 1.214 78 S N 7.219 122.929 115.700 0.018 0.000 2.554 78 S HA 0.170 4.640 4.470 -0.001 0.000 0.290 78 S C -1.353 173.256 174.600 0.015 0.000 1.309 78 S CA -0.232 57.974 58.200 0.011 0.000 1.047 78 S CB 0.352 63.551 63.200 -0.001 0.000 0.828 78 S HN 0.607 nan 8.310 nan 0.000 0.509 79 P HA -0.231 nan 4.420 nan 0.000 0.216 79 P C 1.511 178.822 177.300 0.019 0.000 1.150 79 P CA 1.509 64.622 63.100 0.021 0.000 0.843 79 P CB -0.088 31.622 31.700 0.017 0.000 0.787 80 Q N 0.288 120.093 119.800 0.008 0.000 2.083 80 Q HA -0.067 4.272 4.340 -0.001 0.000 0.198 80 Q C 2.311 178.319 176.000 0.014 0.000 0.969 80 Q CA 1.780 57.587 55.803 0.007 0.000 0.838 80 Q CB -1.634 27.096 28.738 -0.013 0.000 0.900 80 Q HN 0.163 nan 8.270 nan 0.000 0.436 81 A N 2.249 125.067 122.820 -0.003 0.000 1.883 81 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 81 A C 2.326 179.889 177.584 -0.036 0.000 1.186 81 A CA 1.694 53.728 52.037 -0.005 0.000 0.624 81 A CB -0.578 18.406 19.000 -0.026 0.000 0.822 81 A HN 0.396 nan 8.150 nan 0.000 0.444 82 R N -0.460 120.015 120.500 -0.043 0.000 2.105 82 R HA -0.114 4.226 4.340 -0.001 0.000 0.239 82 R C 2.408 178.674 176.300 -0.057 0.000 1.135 82 R CA 1.205 57.265 56.100 -0.067 0.000 0.967 82 R CB -0.518 29.821 30.300 0.065 0.000 0.861 82 R HN 0.531 nan 8.270 nan 0.000 0.442 83 A N 0.913 123.741 122.820 0.013 0.000 1.898 83 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 83 A C 1.941 179.554 177.584 0.049 0.000 1.181 83 A CA 0.984 53.045 52.037 0.040 0.000 0.620 83 A CB -0.560 18.476 19.000 0.061 0.000 0.819 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 F N 0.703 120.595 119.950 -0.097 0.000 2.102 84 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 84 F C 1.934 177.653 175.800 -0.135 0.000 1.105 84 F CA 1.553 59.499 58.000 -0.090 0.000 1.239 84 F CB -0.366 38.584 39.000 -0.084 0.000 0.991 84 F HN 0.135 nan 8.300 nan 0.000 0.474 85 L N -0.127 120.901 121.223 -0.326 0.000 2.046 85 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 85 L C 2.497 179.047 176.870 -0.533 0.000 1.077 85 L CA 1.477 55.897 54.840 -0.700 0.000 0.747 85 L CB -0.833 40.274 42.059 -1.587 0.000 0.896 85 L HN 0.109 nan 8.230 nan 0.000 0.432 86 E N 0.020 120.048 120.200 -0.287 0.000 2.110 86 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 86 E C 2.492 179.130 176.600 0.064 0.000 0.988 86 E CA 1.636 58.066 56.400 0.049 0.000 0.804 86 E CB -0.214 29.543 29.700 0.094 0.000 0.745 86 E HN 0.668 nan 8.360 nan 0.000 0.458 87 Q N 1.116 120.887 119.800 -0.048 0.000 2.050 87 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 87 Q C 2.497 178.440 176.000 -0.094 0.000 0.980 87 Q CA 1.692 57.459 55.803 -0.060 0.000 0.840 87 Q CB -1.155 27.534 28.738 -0.080 0.000 0.898 87 Q HN 0.175 nan 8.270 nan 0.000 0.424 88 V N -0.321 119.462 119.914 -0.218 0.000 2.261 88 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 88 V C 2.235 178.389 176.094 0.101 0.000 1.047 88 V CA 1.950 64.171 62.300 -0.131 0.000 1.015 88 V CB -0.761 30.970 31.823 -0.153 0.000 0.642 88 V HN 0.702 nan 8.190 nan 0.000 0.446 89 F N 1.682 121.673 119.950 0.067 0.000 2.091 89 F HA -0.307 4.219 4.527 -0.001 0.000 0.299 89 F C 2.633 178.488 175.800 0.091 0.000 1.103 89 F CA 2.661 60.748 58.000 0.145 0.000 1.228 89 F CB -0.541 38.502 39.000 0.071 0.000 0.984 89 F HN 0.099 nan 8.300 nan 0.000 0.477 90 R N 0.474 121.079 120.500 0.175 0.000 2.159 90 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 90 R C 2.188 178.473 176.300 -0.025 0.000 1.131 90 R CA 2.097 58.245 56.100 0.080 0.000 0.982 90 R CB -1.406 28.946 30.300 0.086 0.000 0.868 90 R HN 0.507 nan 8.270 nan 0.000 0.453 91 R N -1.386 119.093 120.500 -0.036 0.000 2.156 91 R HA 0.200 4.540 4.340 -0.001 0.000 0.207 91 R C 0.297 176.546 176.300 -0.084 0.000 1.040 91 R CA 0.597 56.665 56.100 -0.052 0.000 1.013 91 R CB 0.433 30.709 30.300 -0.040 0.000 0.931 91 R HN 0.234 nan 8.270 nan 0.000 0.465 92 K N 0.468 120.801 120.400 -0.111 0.000 2.651 92 K HA 0.095 4.415 4.320 -0.001 0.000 0.259 92 K C -0.239 176.263 176.600 -0.163 0.000 1.017 92 K CA -0.115 56.100 56.287 -0.121 0.000 0.897 92 K CB 1.593 34.050 32.500 -0.072 0.000 1.262 92 K HN -0.076 nan 8.250 nan 0.000 0.460 93 Q N 0.450 120.059 119.800 -0.318 0.000 2.224 93 Q HA -0.016 4.323 4.340 -0.001 0.000 0.203 93 Q C 0.613 176.691 176.000 0.130 0.000 0.970 93 Q CA 1.114 56.661 55.803 -0.427 0.000 0.865 93 Q CB 0.192 28.697 28.738 -0.387 0.000 0.922 93 Q HN 0.612 nan 8.270 nan 0.000 0.445 94 S N 0.398 116.112 115.700 0.022 0.000 2.566 94 S HA 0.737 5.207 4.470 -0.001 0.000 0.298 94 S C -0.712 173.805 174.600 -0.139 0.000 1.083 94 S CA -0.784 57.413 58.200 -0.004 0.000 0.978 94 S CB 1.264 64.466 63.200 0.004 0.000 1.073 94 S HN 0.112 nan 8.310 nan 0.000 0.491 95 L N 2.213 123.310 121.223 -0.211 0.000 2.388 95 L HA 0.473 4.813 4.340 -0.001 0.000 0.264 95 L C -0.206 176.582 176.870 -0.136 0.000 0.998 95 L CA -1.281 53.423 54.840 -0.227 0.000 0.817 95 L CB 2.191 44.011 42.059 -0.398 0.000 1.338 95 L HN 0.904 nan 8.230 nan 0.000 0.414 96 N N -0.228 118.413 118.700 -0.099 0.000 2.366 96 N HA 0.117 4.857 4.740 -0.001 0.000 0.277 96 N C 0.796 176.268 175.510 -0.063 0.000 1.275 96 N CA -0.053 52.959 53.050 -0.064 0.000 0.964 96 N CB 0.399 38.859 38.487 -0.045 0.000 1.167 96 N HN 0.610 nan 8.380 nan 0.000 0.568 97 S N -0.819 114.857 115.700 -0.040 0.000 2.356 97 S HA -0.215 4.254 4.470 -0.001 0.000 0.223 97 S C 1.672 176.255 174.600 -0.028 0.000 1.032 97 S CA 1.241 59.423 58.200 -0.030 0.000 1.005 97 S CB -0.579 62.610 63.200 -0.017 0.000 0.867 97 S HN 0.684 nan 8.310 nan 0.000 0.449 98 K N 1.736 122.121 120.400 -0.025 0.000 2.063 98 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 98 K C 2.117 178.704 176.600 -0.021 0.000 1.048 98 K CA 1.844 58.120 56.287 -0.018 0.000 0.928 98 K CB -0.292 32.198 32.500 -0.016 0.000 0.713 98 K HN 0.631 nan 8.250 nan 0.000 0.442 99 E N 0.152 120.329 120.200 -0.039 0.000 2.028 99 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 99 E C 2.029 178.594 176.600 -0.059 0.000 0.988 99 E CA 1.140 57.508 56.400 -0.052 0.000 0.799 99 E CB -0.154 29.493 29.700 -0.088 0.000 0.755 99 E HN 0.265 nan 8.360 nan 0.000 0.447 100 K N 0.853 121.202 120.400 -0.085 0.000 2.113 100 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 100 K C 2.362 178.954 176.600 -0.014 0.000 1.047 100 K CA 1.869 58.111 56.287 -0.075 0.000 0.928 100 K CB -0.015 32.442 32.500 -0.072 0.000 0.716 100 K HN 0.199 nan 8.250 nan 0.000 0.446 101 E N 1.246 121.442 120.200 -0.007 0.000 2.046 101 E HA -0.191 4.159 4.350 -0.001 0.000 0.190 101 E C 1.746 178.359 176.600 0.022 0.000 0.982 101 E CA 1.478 57.883 56.400 0.009 0.000 0.800 101 E CB -0.576 29.126 29.700 0.003 0.000 0.756 101 E HN 0.613 nan 8.360 nan 0.000 0.449 102 E N 0.051 120.266 120.200 0.025 0.000 2.058 102 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 102 E C 2.324 178.982 176.600 0.097 0.000 0.997 102 E CA 1.412 57.840 56.400 0.047 0.000 0.801 102 E CB -0.165 29.564 29.700 0.048 0.000 0.746 102 E HN 0.364 nan 8.360 nan 0.000 0.450 103 V N 1.378 121.367 119.914 0.125 0.000 2.295 103 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 103 V C 2.342 178.539 176.094 0.171 0.000 1.049 103 V CA 1.833 64.279 62.300 0.244 0.000 1.024 103 V CB -0.879 31.030 31.823 0.144 0.000 0.648 103 V HN 0.344 nan 8.190 nan 0.000 0.447 104 A N 0.346 123.219 122.820 0.089 0.000 1.892 104 A HA -0.336 3.983 4.320 -0.001 0.000 0.218 104 A C 2.255 179.859 177.584 0.033 0.000 1.188 104 A CA 2.585 54.658 52.037 0.060 0.000 0.631 104 A CB -0.592 18.434 19.000 0.043 0.000 0.822 104 A HN 0.523 nan 8.150 nan 0.000 0.447 105 K N -0.055 120.359 120.400 0.023 0.000 2.063 105 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 105 K C 1.966 178.536 176.600 -0.050 0.000 1.048 105 K CA 2.060 58.343 56.287 -0.008 0.000 0.928 105 K CB -0.187 32.310 32.500 -0.004 0.000 0.713 105 K HN 0.447 nan 8.250 nan 0.000 0.442 106 K N -0.945 119.410 120.400 -0.074 0.000 2.243 106 K HA 0.015 4.335 4.320 -0.001 0.000 0.201 106 K C 1.177 177.611 176.600 -0.276 0.000 1.051 106 K CA 0.976 57.109 56.287 -0.257 0.000 0.970 106 K CB 0.155 32.345 32.500 -0.516 0.000 0.755 106 K HN 0.216 nan 8.250 nan 0.000 0.465 107 C N 0.498 119.740 119.300 -0.097 0.000 2.791 107 C HA 0.218 4.678 4.460 -0.001 0.000 0.270 107 C C 1.142 176.107 174.990 -0.041 0.000 1.257 107 C CA -0.170 58.816 59.018 -0.053 0.000 1.699 107 C CB -0.699 27.066 27.740 0.042 0.000 1.904 107 C HN 0.684 nan 8.230 nan 0.000 0.603 108 G N 2.408 111.182 108.800 -0.044 0.000 2.341 108 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.292 108 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.292 108 G C -0.112 174.784 174.900 -0.006 0.000 1.021 108 G CA 1.015 46.099 45.100 -0.027 0.000 0.905 108 G HN 0.840 nan 8.290 nan 0.000 0.508 109 I N -3.636 116.939 120.570 0.008 0.000 3.042 109 I HA 0.842 5.011 4.170 -0.001 0.000 0.310 109 I C 0.554 176.690 176.117 0.031 0.000 1.117 109 I CA -0.726 60.588 61.300 0.023 0.000 1.003 109 I CB 1.842 39.862 38.000 0.033 0.000 1.228 109 I HN 0.195 nan 8.210 nan 0.000 0.443 110 T N -0.186 114.391 114.554 0.038 0.000 2.813 110 T HA 0.332 4.682 4.350 -0.001 0.000 0.297 110 T C -2.017 172.714 174.700 0.052 0.000 1.036 110 T CA -1.082 61.042 62.100 0.039 0.000 1.044 110 T CB 0.703 69.594 68.868 0.038 0.000 0.993 110 T HN 0.536 nan 8.240 nan 0.000 0.535 111 P HA 0.041 nan 4.420 nan 0.000 0.222 111 P C 1.612 178.953 177.300 0.069 0.000 1.153 111 P CA -0.006 63.125 63.100 0.051 0.000 0.798 111 P CB -0.025 31.694 31.700 0.032 0.000 0.796 112 L N 0.142 121.402 121.223 0.063 0.000 2.017 112 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 112 L C 2.216 179.148 176.870 0.103 0.000 1.073 112 L CA 1.966 56.849 54.840 0.072 0.000 0.745 112 L CB -1.513 40.580 42.059 0.056 0.000 0.894 112 L HN -0.045 nan 8.230 nan 0.000 0.432 113 Q N -1.176 118.685 119.800 0.102 0.000 2.112 113 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 113 Q C 2.297 178.421 176.000 0.206 0.000 0.987 113 Q CA 2.188 58.071 55.803 0.133 0.000 0.858 113 Q CB -0.585 28.216 28.738 0.105 0.000 0.905 113 Q HN 0.582 nan 8.270 nan 0.000 0.420 114 V N -0.139 119.890 119.914 0.193 0.000 2.667 114 V HA -0.193 3.927 4.120 -0.001 0.000 0.252 114 V C 2.188 178.514 176.094 0.388 0.000 1.065 114 V CA 1.544 64.020 62.300 0.293 0.000 1.083 114 V CB -0.357 31.589 31.823 0.205 0.000 0.692 114 V HN 0.256 nan 8.190 nan 0.000 0.468 115 R N 0.131 120.773 120.500 0.237 0.000 2.061 115 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 115 R C 2.427 178.879 176.300 0.254 0.000 1.140 115 R CA 2.040 58.266 56.100 0.211 0.000 0.940 115 R CB -0.589 29.782 30.300 0.119 0.000 0.839 115 R HN 0.573 nan 8.270 nan 0.000 0.429 116 V N -0.272 119.762 119.914 0.201 0.000 2.490 116 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 116 V C 1.667 177.865 176.094 0.173 0.000 1.061 116 V CA 1.987 64.379 62.300 0.154 0.000 1.064 116 V CB -0.602 31.282 31.823 0.102 0.000 0.670 116 V HN 0.584 nan 8.190 nan 0.000 0.461 117 W N 0.022 121.377 121.300 0.092 0.000 2.381 117 W HA -0.101 4.559 4.660 0.000 0.000 0.301 117 W C 2.027 178.514 176.519 -0.054 0.000 1.205 117 W CA 1.952 59.303 57.345 0.010 0.000 1.285 117 W CB -0.301 29.170 29.460 0.018 0.000 1.133 117 W HN 0.319 nan 8.180 nan 0.000 0.521 118 F N -0.006 120.179 119.950 0.390 0.000 2.186 118 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 118 F C 2.267 178.126 175.800 0.098 0.000 1.090 118 F CA 1.474 59.666 58.000 0.320 0.000 1.307 118 F CB -0.926 38.297 39.000 0.372 0.000 1.019 118 F HN -0.196 nan 8.300 nan 0.000 0.489 119 I N -0.009 120.694 120.570 0.222 0.000 2.127 119 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 119 I C 2.192 178.287 176.117 -0.036 0.000 1.075 119 I CA 1.305 62.665 61.300 0.099 0.000 1.334 119 I CB -0.382 37.674 38.000 0.092 0.000 1.040 119 I HN 0.117 nan 8.210 nan 0.000 0.405 120 N N 0.694 119.315 118.700 -0.133 0.000 2.120 120 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 120 N C 1.787 177.060 175.510 -0.395 0.000 1.024 120 N CA 1.208 54.110 53.050 -0.245 0.000 0.852 120 N CB -0.321 37.999 38.487 -0.278 0.000 1.003 120 N HN 0.193 nan 8.380 nan 0.000 0.424 121 K N 1.567 121.572 120.400 -0.658 0.000 2.032 121 K HA 0.001 4.320 4.320 -0.001 0.000 0.209 121 K C 1.967 178.282 176.600 -0.475 0.000 1.048 121 K CA 1.212 56.959 56.287 -0.900 0.000 0.927 121 K CB -0.038 31.481 32.500 -1.635 0.000 0.712 121 K HN 0.102 nan 8.250 nan 0.000 0.441 122 R N -0.686 119.705 120.500 -0.182 0.000 2.092 122 R HA -0.027 4.313 4.340 -0.001 0.000 0.231 122 R C 2.258 178.543 176.300 -0.025 0.000 1.119 122 R CA 1.353 57.481 56.100 0.046 0.000 0.970 122 R CB -0.244 30.158 30.300 0.170 0.000 0.864 122 R HN 0.232 nan 8.270 nan 0.000 0.440 123 M N 0.273 119.829 119.600 -0.073 0.000 2.229 123 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 123 M C 1.551 177.798 176.300 -0.088 0.000 1.063 123 M CA 1.747 57.008 55.300 -0.066 0.000 1.114 123 M CB -0.269 32.289 32.600 -0.071 0.000 1.387 123 M HN 0.069 nan 8.290 nan 0.000 0.420 124 R N -0.883 119.529 120.500 -0.147 0.000 2.335 124 R HA 0.256 4.596 4.340 -0.001 0.000 0.210 124 R C 1.251 177.470 176.300 -0.135 0.000 0.892 124 R CA 0.359 56.372 56.100 -0.144 0.000 1.048 124 R CB -0.047 30.139 30.300 -0.190 0.000 1.067 124 R HN 0.296 nan 8.270 nan 0.000 0.524 125 S N 0.000 115.614 115.700 -0.143 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 125 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 125 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517