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 2bay_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMLCAISGKV PRRPVLSPKS RTIFEKSLLE QYVKDTGNDP ITNEPLSIEE DATA SEQUENCE IVEIVP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.308 175.328 -0.034 0.000 0.993 0 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 0 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 1 M N 2.037 121.655 119.600 0.030 0.000 2.105 1 M HA 0.323 4.803 4.480 0.000 0.000 0.350 1 M C -0.981 175.299 176.300 -0.032 0.000 1.308 1 M CA -0.405 54.889 55.300 -0.011 0.000 1.108 1 M CB 0.815 33.401 32.600 -0.024 0.000 1.622 1 M HN -0.029 nan 8.290 nan 0.000 0.468 2 L N 2.504 123.701 121.223 -0.044 0.000 2.322 2 L HA 0.457 4.797 4.340 0.000 0.000 0.269 2 L C -0.128 176.681 176.870 -0.101 0.000 1.012 2 L CA -0.997 53.811 54.840 -0.053 0.000 0.815 2 L CB 1.522 43.561 42.059 -0.033 0.000 1.295 2 L HN 0.785 nan 8.230 nan 0.000 0.438 3 C N 1.458 120.709 119.300 -0.082 0.000 2.634 3 C HA 0.351 4.811 4.460 0.000 0.000 0.418 3 C C 1.820 176.717 174.990 -0.155 0.000 1.373 3 C CA -0.049 58.901 59.018 -0.114 0.000 1.756 3 C CB -0.193 27.544 27.740 -0.004 0.000 2.589 3 C HN 0.953 nan 8.230 nan 0.000 0.602 4 A N 4.847 127.465 122.820 -0.336 0.000 2.119 4 A HA 0.037 4.357 4.320 0.000 0.000 0.217 4 A C 1.755 179.313 177.584 -0.044 0.000 1.153 4 A CA 1.348 53.230 52.037 -0.258 0.000 0.692 4 A CB -0.296 18.411 19.000 -0.487 0.000 0.799 4 A HN 0.917 nan 8.150 nan 0.000 0.458 5 I N -0.543 120.068 120.570 0.068 0.000 2.512 5 I HA -0.106 4.064 4.170 0.000 0.000 0.247 5 I C 2.710 178.861 176.117 0.056 0.000 1.094 5 I CA 1.323 62.684 61.300 0.100 0.000 1.427 5 I CB -0.145 37.953 38.000 0.164 0.000 1.149 5 I HN 0.416 nan 8.210 nan 0.000 0.438 6 S N 0.379 116.108 115.700 0.049 0.000 2.458 6 S HA 0.130 4.600 4.470 0.000 0.000 0.223 6 S C 1.811 176.419 174.600 0.014 0.000 1.019 6 S CA 0.583 58.802 58.200 0.033 0.000 0.937 6 S CB 0.232 63.453 63.200 0.036 0.000 0.788 6 S HN 0.584 nan 8.310 nan 0.000 0.511 7 G N 1.124 109.922 108.800 -0.002 0.000 2.155 7 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 7 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 7 G C -0.091 174.805 174.900 -0.006 0.000 0.983 7 G CA 0.591 45.685 45.100 -0.010 0.000 0.676 7 G HN 0.640 nan 8.290 nan 0.000 0.528 8 K N -0.593 119.804 120.400 -0.005 0.000 2.281 8 K HA 0.640 4.960 4.320 0.000 0.000 0.242 8 K C 0.323 176.914 176.600 -0.014 0.000 0.971 8 K CA -1.073 55.211 56.287 -0.006 0.000 0.834 8 K CB 2.456 34.957 32.500 0.001 0.000 1.181 8 K HN -0.004 nan 8.250 nan 0.000 0.435 9 V N 3.761 123.662 119.914 -0.021 0.000 2.485 9 V HA 0.048 4.168 4.120 0.000 0.000 0.287 9 V C -2.103 173.981 176.094 -0.016 0.000 1.022 9 V CA -1.138 61.145 62.300 -0.029 0.000 1.067 9 V CB -0.127 31.668 31.823 -0.047 0.000 0.967 9 V HN 0.622 nan 8.190 nan 0.000 0.479 10 P HA 0.225 nan 4.420 nan 0.000 0.271 10 P C 0.627 177.929 177.300 0.003 0.000 1.216 10 P CA -0.335 62.768 63.100 0.006 0.000 0.771 10 P CB 0.697 32.407 31.700 0.017 0.000 0.864 11 R N 2.545 123.050 120.500 0.007 0.000 2.115 11 R HA 0.016 4.357 4.340 0.000 0.000 0.226 11 R C 0.241 176.546 176.300 0.009 0.000 1.100 11 R CA 1.012 57.115 56.100 0.005 0.000 0.980 11 R CB 0.335 30.639 30.300 0.006 0.000 0.875 11 R HN 0.438 nan 8.270 nan 0.000 0.445 12 R N 0.976 121.487 120.500 0.017 0.000 2.547 12 R HA 0.308 4.648 4.340 0.000 0.000 0.280 12 R C -2.596 173.723 176.300 0.032 0.000 1.630 12 R CA -1.712 54.401 56.100 0.021 0.000 1.470 12 R CB 1.755 32.068 30.300 0.022 0.000 1.178 12 R HN 0.121 nan 8.270 nan 0.000 0.591 13 P HA 0.104 nan 4.420 nan 0.000 0.275 13 P C -0.028 177.303 177.300 0.052 0.000 1.227 13 P CA -0.175 62.948 63.100 0.038 0.000 0.781 13 P CB 1.344 33.054 31.700 0.017 0.000 0.906 14 V N 0.850 120.816 119.914 0.088 0.000 3.102 14 V HA 0.716 4.836 4.120 0.000 0.000 0.312 14 V C -1.170 175.011 176.094 0.145 0.000 1.135 14 V CA -1.243 61.117 62.300 0.099 0.000 1.022 14 V CB 2.085 33.966 31.823 0.097 0.000 1.056 14 V HN 0.326 nan 8.190 nan 0.000 0.436 15 L N 2.137 123.434 121.223 0.125 0.000 2.362 15 L HA 0.754 5.094 4.340 0.000 0.000 0.275 15 L C 0.155 177.115 176.870 0.151 0.000 0.998 15 L CA 0.041 54.966 54.840 0.142 0.000 0.820 15 L CB 1.938 44.040 42.059 0.072 0.000 1.270 15 L HN 1.060 nan 8.230 nan 0.000 0.415 16 S N 5.912 121.750 115.700 0.230 0.000 2.499 16 S HA 0.448 4.918 4.470 0.000 0.000 0.275 16 S C -1.592 173.067 174.600 0.099 0.000 1.257 16 S CA -1.151 57.132 58.200 0.140 0.000 1.050 16 S CB 0.868 64.163 63.200 0.159 0.000 0.937 16 S HN 0.632 nan 8.310 nan 0.000 0.490 17 P HA -0.044 nan 4.420 nan 0.000 0.226 17 P C 0.749 178.074 177.300 0.041 0.000 1.153 17 P CA 0.688 63.814 63.100 0.043 0.000 0.777 17 P CB 0.221 31.939 31.700 0.029 0.000 0.794 18 K N 0.779 121.206 120.400 0.045 0.000 2.005 18 K HA -0.006 4.314 4.320 0.000 0.000 0.206 18 K C 2.237 178.866 176.600 0.049 0.000 1.044 18 K CA 1.893 58.204 56.287 0.040 0.000 0.942 18 K CB -1.213 31.307 32.500 0.034 0.000 0.727 18 K HN 0.250 nan 8.250 nan 0.000 0.439 19 S N 0.373 116.119 115.700 0.077 0.000 2.558 19 S HA 0.094 4.564 4.470 0.000 0.000 0.217 19 S C 0.433 175.069 174.600 0.060 0.000 0.975 19 S CA -0.196 58.051 58.200 0.080 0.000 0.912 19 S CB -0.100 63.183 63.200 0.138 0.000 0.776 19 S HN 0.249 nan 8.310 nan 0.000 0.526 20 R N 0.680 121.219 120.500 0.065 0.000 3.516 20 R HA -0.110 4.230 4.340 0.000 0.000 0.271 20 R C -0.897 175.409 176.300 0.010 0.000 1.098 20 R CA 0.955 57.078 56.100 0.038 0.000 0.732 20 R CB -2.715 27.596 30.300 0.018 0.000 1.152 20 R HN 0.438 nan 8.270 nan 0.000 0.455 21 T N 0.532 115.102 114.554 0.026 0.000 2.887 21 T HA 0.527 4.877 4.350 0.000 0.000 0.288 21 T C 0.321 174.882 174.700 -0.232 0.000 1.021 21 T CA -0.744 61.269 62.100 -0.146 0.000 1.000 21 T CB 1.784 70.511 68.868 -0.235 0.000 1.034 21 T HN 0.036 nan 8.240 nan 0.000 0.467 22 I N 3.170 123.525 120.570 -0.358 0.000 2.474 22 I HA 0.440 4.610 4.170 0.000 0.000 0.287 22 I C -0.492 175.276 176.117 -0.581 0.000 1.048 22 I CA -0.116 61.020 61.300 -0.272 0.000 1.383 22 I CB 0.216 38.118 38.000 -0.163 0.000 1.412 22 I HN 0.580 nan 8.210 nan 0.000 0.531 23 F N 2.503 122.442 119.950 -0.017 0.000 2.629 23 F HA 0.347 4.874 4.527 0.000 0.000 0.316 23 F C 0.498 176.292 175.800 -0.009 0.000 1.081 23 F CA -1.014 56.975 58.000 -0.018 0.000 0.954 23 F CB 0.985 39.971 39.000 -0.024 0.000 1.337 23 F HN 0.346 nan 8.300 nan 0.000 0.474 24 E N 1.477 121.796 120.200 0.198 0.000 2.415 24 E HA -0.005 4.345 4.350 0.000 0.000 0.263 24 E C 0.720 177.392 176.600 0.121 0.000 0.995 24 E CA -0.047 56.426 56.400 0.122 0.000 0.915 24 E CB 1.103 30.857 29.700 0.090 0.000 0.951 24 E HN 0.562 nan 8.360 nan 0.000 0.449 25 K N 2.441 122.890 120.400 0.081 0.000 2.034 25 K HA -0.256 4.064 4.320 0.000 0.000 0.214 25 K C 2.085 178.709 176.600 0.039 0.000 1.051 25 K CA 2.169 58.490 56.287 0.056 0.000 0.931 25 K CB -0.103 32.420 32.500 0.039 0.000 0.715 25 K HN 0.519 nan 8.250 nan 0.000 0.446 26 S N 0.682 116.404 115.700 0.038 0.000 2.382 26 S HA -0.131 4.340 4.470 0.000 0.000 0.228 26 S C 2.090 176.710 174.600 0.034 0.000 1.027 26 S CA 1.147 59.364 58.200 0.029 0.000 0.991 26 S CB -0.554 62.662 63.200 0.027 0.000 0.823 26 S HN 0.348 nan 8.310 nan 0.000 0.469 27 L N 0.036 121.289 121.223 0.051 0.000 2.044 27 L HA 0.046 4.386 4.340 0.000 0.000 0.205 27 L C 2.667 179.555 176.870 0.030 0.000 1.075 27 L CA 0.956 55.833 54.840 0.062 0.000 0.747 27 L CB -0.603 41.514 42.059 0.097 0.000 0.903 27 L HN 0.308 nan 8.230 nan 0.000 0.435 28 L N -0.029 121.172 121.223 -0.037 0.000 2.093 28 L HA -0.164 4.176 4.340 0.000 0.000 0.208 28 L C 2.418 179.244 176.870 -0.073 0.000 1.085 28 L CA 1.695 56.413 54.840 -0.202 0.000 0.755 28 L CB -0.455 41.374 42.059 -0.384 0.000 0.904 28 L HN 0.193 nan 8.230 nan 0.000 0.435 29 E N -1.065 119.117 120.200 -0.030 0.000 2.077 29 E HA -0.240 4.110 4.350 0.000 0.000 0.193 29 E C 2.122 178.722 176.600 0.000 0.000 0.989 29 E CA 1.135 57.527 56.400 -0.013 0.000 0.800 29 E CB -0.089 29.608 29.700 -0.004 0.000 0.746 29 E HN 0.537 nan 8.360 nan 0.000 0.452 30 Q N -0.185 119.624 119.800 0.014 0.000 2.079 30 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 30 Q C 1.949 177.952 176.000 0.005 0.000 0.974 30 Q CA 1.162 56.971 55.803 0.010 0.000 0.840 30 Q CB -0.380 28.370 28.738 0.021 0.000 0.898 30 Q HN 0.426 nan 8.270 nan 0.000 0.430 31 Y N 0.768 121.026 120.300 -0.070 0.000 2.181 31 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 31 Y C 2.218 178.070 175.900 -0.079 0.000 1.146 31 Y CA 1.313 59.366 58.100 -0.078 0.000 1.164 31 Y CB -0.021 38.368 38.460 -0.118 0.000 0.982 31 Y HN -0.147 nan 8.280 nan 0.000 0.515 32 V N 0.445 120.402 119.914 0.071 0.000 2.358 32 V HA -0.287 3.834 4.120 0.000 0.000 0.246 32 V C 2.194 178.256 176.094 -0.053 0.000 1.047 32 V CA 2.120 64.429 62.300 0.015 0.000 1.035 32 V CB -0.534 31.295 31.823 0.010 0.000 0.658 32 V HN 0.323 nan 8.190 nan 0.000 0.452 33 K N -0.117 120.252 120.400 -0.052 0.000 2.063 33 K HA -0.220 4.100 4.320 0.000 0.000 0.208 33 K C 1.871 178.417 176.600 -0.090 0.000 1.048 33 K CA 1.907 58.159 56.287 -0.057 0.000 0.928 33 K CB -0.262 32.213 32.500 -0.042 0.000 0.713 33 K HN 0.466 nan 8.250 nan 0.000 0.442 34 D N -0.717 119.597 120.400 -0.143 0.000 2.103 34 D HA -0.097 4.543 4.640 0.000 0.000 0.199 34 D C 1.989 178.170 176.300 -0.199 0.000 0.978 34 D CA 1.796 55.690 54.000 -0.177 0.000 0.829 34 D CB -0.108 40.550 40.800 -0.236 0.000 0.981 34 D HN 0.361 nan 8.370 nan 0.000 0.464 35 T N -4.398 109.992 114.554 -0.273 0.000 2.969 35 T HA 0.350 4.700 4.350 0.000 0.000 0.250 35 T C 1.712 176.347 174.700 -0.110 0.000 1.021 35 T CA 0.728 62.688 62.100 -0.233 0.000 1.003 35 T CB 0.765 69.398 68.868 -0.393 0.000 1.040 35 T HN 0.180 nan 8.240 nan 0.000 0.492 36 G N 1.818 110.570 108.800 -0.080 0.000 2.148 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 36 G C -0.183 174.723 174.900 0.009 0.000 0.981 36 G CA 0.157 45.240 45.100 -0.028 0.000 0.670 36 G HN 0.681 nan 8.290 nan 0.000 0.528 37 N N 0.017 118.747 118.700 0.051 0.000 2.380 37 N HA 0.412 5.152 4.740 0.000 0.000 0.290 37 N C -1.293 174.322 175.510 0.174 0.000 1.236 37 N CA -0.725 52.390 53.050 0.107 0.000 0.780 37 N CB 1.334 39.899 38.487 0.130 0.000 1.438 37 N HN 0.209 nan 8.380 nan 0.000 0.491 38 D N 1.192 121.639 120.400 0.080 0.000 2.390 38 D HA 0.094 4.734 4.640 0.000 0.000 0.249 38 D C -1.551 174.717 176.300 -0.054 0.000 1.144 38 D CA -1.310 52.680 54.000 -0.016 0.000 0.880 38 D CB 1.567 42.363 40.800 -0.005 0.000 1.182 38 D HN 0.219 nan 8.370 nan 0.000 0.451 39 P HA -0.029 nan 4.420 nan 0.000 0.225 39 P C 1.566 178.772 177.300 -0.157 0.000 1.156 39 P CA 0.652 63.400 63.100 -0.586 0.000 0.787 39 P CB 0.561 31.577 31.700 -1.140 0.000 0.802 40 I N -0.108 120.440 120.570 -0.037 0.000 2.556 40 I HA -0.066 4.104 4.170 0.000 0.000 0.251 40 I C 2.273 178.404 176.117 0.024 0.000 1.105 40 I CA 1.852 63.165 61.300 0.021 0.000 1.436 40 I CB -0.689 37.350 38.000 0.065 0.000 1.139 40 I HN 0.025 nan 8.210 nan 0.000 0.438 41 T N -3.174 111.397 114.554 0.029 0.000 3.044 41 T HA 0.150 4.500 4.350 0.000 0.000 0.250 41 T C 0.722 175.443 174.700 0.035 0.000 1.081 41 T CA 0.410 62.528 62.100 0.030 0.000 1.040 41 T CB -0.260 68.625 68.868 0.030 0.000 0.962 41 T HN 0.368 nan 8.240 nan 0.000 0.506 42 N N 0.960 119.687 118.700 0.046 0.000 2.828 42 N HA -0.155 4.585 4.740 0.000 0.000 0.248 42 N C -0.688 174.853 175.510 0.051 0.000 1.044 42 N CA 0.875 53.964 53.050 0.065 0.000 0.851 42 N CB -1.469 37.054 38.487 0.060 0.000 1.136 42 N HN 0.674 nan 8.380 nan 0.000 0.572 43 E N 0.770 120.994 120.200 0.040 0.000 2.373 43 E HA 0.220 4.570 4.350 0.000 0.000 0.263 43 E C -2.354 174.265 176.600 0.031 0.000 1.073 43 E CA -1.777 54.642 56.400 0.030 0.000 0.894 43 E CB 0.492 30.207 29.700 0.024 0.000 1.008 43 E HN 0.045 nan 8.360 nan 0.000 0.420 44 P HA -0.023 nan 4.420 nan 0.000 0.265 44 P C -1.121 176.188 177.300 0.016 0.000 1.193 44 P CA 0.194 63.305 63.100 0.018 0.000 0.765 44 P CB 0.368 32.075 31.700 0.011 0.000 0.823 45 L N 2.881 124.112 121.223 0.014 0.000 2.493 45 L HA 0.496 4.836 4.340 0.000 0.000 0.265 45 L C -0.452 176.419 176.870 0.002 0.000 0.954 45 L CA -0.363 54.481 54.840 0.007 0.000 0.844 45 L CB 1.874 43.935 42.059 0.004 0.000 1.302 45 L HN 0.398 nan 8.230 nan 0.000 0.405 46 S N 4.494 120.193 115.700 -0.001 0.000 2.654 46 S HA 0.496 4.967 4.470 0.000 0.000 0.283 46 S C 1.342 175.938 174.600 -0.007 0.000 1.180 46 S CA -0.899 57.298 58.200 -0.004 0.000 1.021 46 S CB 1.110 64.308 63.200 -0.003 0.000 1.018 46 S HN 0.596 nan 8.310 nan 0.000 0.532 47 I N 1.034 121.599 120.570 -0.009 0.000 2.264 47 I HA -0.152 4.018 4.170 0.000 0.000 0.248 47 I C 2.088 178.202 176.117 -0.005 0.000 1.111 47 I CA 1.531 62.825 61.300 -0.010 0.000 1.382 47 I CB -1.155 36.840 38.000 -0.009 0.000 1.060 47 I HN 0.726 nan 8.210 nan 0.000 0.418 48 E N 0.743 120.941 120.200 -0.003 0.000 2.347 48 E HA -0.152 4.198 4.350 0.000 0.000 0.196 48 E C 1.895 178.497 176.600 0.003 0.000 1.008 48 E CA 0.523 56.923 56.400 0.001 0.000 0.852 48 E CB -0.109 29.592 29.700 0.001 0.000 0.783 48 E HN 0.478 nan 8.360 nan 0.000 0.505 49 E N 0.116 120.318 120.200 0.003 0.000 2.358 49 E HA -0.005 4.345 4.350 0.000 0.000 0.195 49 E C 0.085 176.690 176.600 0.010 0.000 1.010 49 E CA -0.025 56.379 56.400 0.006 0.000 0.856 49 E CB 0.122 29.825 29.700 0.006 0.000 0.795 49 E HN 0.277 nan 8.360 nan 0.000 0.504 50 I N 2.069 122.643 120.570 0.006 0.000 2.683 50 I HA -0.066 4.104 4.170 0.000 0.000 0.286 50 I C -0.078 176.052 176.117 0.022 0.000 1.175 50 I CA -0.121 61.186 61.300 0.012 0.000 1.429 50 I CB 0.734 38.734 38.000 0.000 0.000 1.371 50 I HN -0.203 nan 8.210 nan 0.000 0.569 51 V N 7.204 127.138 119.914 0.033 0.000 2.368 51 V HA 0.115 4.235 4.120 0.000 0.000 0.266 51 V C 0.371 176.485 176.094 0.035 0.000 1.045 51 V CA -0.611 61.707 62.300 0.031 0.000 0.899 51 V CB 0.532 32.374 31.823 0.031 0.000 1.006 51 V HN 0.644 nan 8.190 nan 0.000 0.470 52 E N 5.009 125.224 120.200 0.026 0.000 2.223 52 E HA 0.333 4.684 4.350 0.000 0.000 0.282 52 E C -0.497 176.116 176.600 0.022 0.000 1.046 52 E CA -0.212 56.203 56.400 0.026 0.000 0.857 52 E CB 1.372 31.083 29.700 0.019 0.000 1.055 52 E HN 0.564 nan 8.360 nan 0.000 0.409 53 I N 3.146 123.731 120.570 0.024 0.000 2.474 53 I HA 0.028 4.198 4.170 0.000 0.000 0.287 53 I C 0.142 176.267 176.117 0.013 0.000 1.048 53 I CA -0.548 60.763 61.300 0.018 0.000 1.383 53 I CB 1.065 39.076 38.000 0.018 0.000 1.412 53 I HN 0.184 nan 8.210 nan 0.000 0.531 54 V N 7.932 127.852 119.914 0.010 0.000 2.488 54 V HA 0.151 4.271 4.120 0.000 0.000 0.277 54 V C -1.349 174.748 176.094 0.005 0.000 1.046 54 V CA -1.158 61.146 62.300 0.007 0.000 0.986 54 V CB 0.180 32.006 31.823 0.006 0.000 0.989 54 V HN 0.706 nan 8.190 nan 0.000 0.475 55 P HA 0.000 nan 4.420 nan 0.000 0.000 55 P CA 0.000 63.101 63.100 0.002 0.000 0.000 55 P CB 0.000 31.701 31.700 0.001 0.000 0.000