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 2occ_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.574 177.584 -0.017 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 7 P HA 0.588 nan 4.420 nan 0.000 0.292 7 P C -1.371 175.895 177.300 -0.056 0.000 1.287 7 P CA -0.009 63.062 63.100 -0.049 0.000 0.800 7 P CB 1.262 32.916 31.700 -0.075 0.000 0.945 8 D N 0.898 121.268 120.400 -0.049 0.000 2.387 8 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 8 D C 0.880 177.125 176.300 -0.092 0.000 1.081 8 D CA -0.915 53.054 54.000 -0.051 0.000 0.994 8 D CB 0.349 41.124 40.800 -0.040 0.000 1.127 8 D HN 0.214 nan 8.370 nan 0.000 0.513 9 F N 0.573 120.381 119.950 -0.237 0.000 2.111 9 F HA -0.325 4.202 4.527 -0.000 0.000 0.300 9 F C 1.992 177.717 175.800 -0.124 0.000 1.088 9 F CA 2.033 59.946 58.000 -0.144 0.000 1.243 9 F CB -0.169 38.721 39.000 -0.184 0.000 0.996 9 F HN 0.380 nan 8.300 nan 0.000 0.483 10 H N -0.504 118.773 119.070 0.345 0.000 2.395 10 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 10 H C 1.994 177.348 175.328 0.043 0.000 1.070 10 H CA 1.394 57.578 56.048 0.227 0.000 1.356 10 H CB -0.834 29.040 29.762 0.187 0.000 1.401 10 H HN 0.337 nan 8.280 nan 0.000 0.524 11 D N 1.226 121.655 120.400 0.048 0.000 2.117 11 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 11 D C 1.991 178.205 176.300 -0.144 0.000 0.987 11 D CA 0.946 54.928 54.000 -0.031 0.000 0.829 11 D CB 0.191 40.963 40.800 -0.047 0.000 0.961 11 D HN 0.419 nan 8.370 nan 0.000 0.460 12 K N -0.016 120.189 120.400 -0.326 0.000 1.975 12 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 12 K C 2.113 178.394 176.600 -0.532 0.000 1.041 12 K CA 1.027 56.961 56.287 -0.588 0.000 0.942 12 K CB -0.291 31.503 32.500 -1.176 0.000 0.729 12 K HN 0.201 nan 8.250 nan 0.000 0.439 13 Y N 0.542 120.669 120.300 -0.288 0.000 2.510 13 Y HA 0.180 4.730 4.550 0.000 0.000 0.273 13 Y C 2.303 178.158 175.900 -0.075 0.000 1.119 13 Y CA 0.097 58.039 58.100 -0.262 0.000 1.286 13 Y CB -0.878 37.241 38.460 -0.567 0.000 1.061 13 Y HN 0.164 nan 8.280 nan 0.000 0.542 14 G N 1.384 110.266 108.800 0.137 0.000 2.574 14 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 14 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 14 G C 1.707 176.678 174.900 0.117 0.000 1.173 14 G CA 1.627 46.840 45.100 0.187 0.000 0.772 14 G HN 0.343 nan 8.290 nan 0.000 0.585 15 N N 1.154 119.896 118.700 0.070 0.000 2.166 15 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 15 N C 2.560 178.105 175.510 0.058 0.000 1.019 15 N CA 1.317 54.398 53.050 0.051 0.000 0.856 15 N CB -0.399 38.103 38.487 0.026 0.000 0.993 15 N HN 0.371 nan 8.380 nan 0.000 0.426 16 A N 1.177 124.037 122.820 0.066 0.000 1.841 16 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 16 A C 2.584 180.213 177.584 0.075 0.000 1.195 16 A CA 1.293 53.370 52.037 0.066 0.000 0.611 16 A CB -0.968 18.078 19.000 0.076 0.000 0.835 16 A HN 0.065 nan 8.150 nan 0.000 0.443 17 V N -0.018 119.958 119.914 0.103 0.000 2.250 17 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 17 V C 2.542 178.693 176.094 0.096 0.000 1.060 17 V CA 2.306 64.674 62.300 0.113 0.000 1.030 17 V CB -0.950 30.983 31.823 0.184 0.000 0.643 17 V HN 0.608 nan 8.190 nan 0.000 0.445 18 L N 0.531 121.809 121.223 0.091 0.000 1.989 18 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 18 L C 2.408 179.318 176.870 0.067 0.000 1.071 18 L CA 2.627 57.511 54.840 0.072 0.000 0.749 18 L CB -1.070 41.025 42.059 0.060 0.000 0.890 18 L HN 0.245 nan 8.230 nan 0.000 0.431 19 A N -0.968 121.889 122.820 0.062 0.000 1.855 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 19 A C 2.407 180.035 177.584 0.074 0.000 1.191 19 A CA 2.194 54.267 52.037 0.059 0.000 0.613 19 A CB -1.224 17.805 19.000 0.048 0.000 0.829 19 A HN 0.648 nan 8.150 nan 0.000 0.442 20 S N -0.280 115.464 115.700 0.072 0.000 2.399 20 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 20 S C 1.984 176.659 174.600 0.125 0.000 1.022 20 S CA 1.246 59.496 58.200 0.083 0.000 0.983 20 S CB -1.066 62.163 63.200 0.049 0.000 0.803 20 S HN 0.699 nan 8.310 nan 0.000 0.480 21 G N 1.598 110.467 108.800 0.115 0.000 2.402 21 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 21 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 21 G C 1.655 176.670 174.900 0.191 0.000 1.162 21 G CA 0.700 45.896 45.100 0.159 0.000 0.777 21 G HN 0.725 nan 8.290 nan 0.000 0.539 22 A N 0.331 123.226 122.820 0.125 0.000 1.877 22 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 22 A C 2.525 180.172 177.584 0.105 0.000 1.186 22 A CA 2.478 54.571 52.037 0.094 0.000 0.620 22 A CB -1.011 18.026 19.000 0.061 0.000 0.822 22 A HN 0.287 nan 8.150 nan 0.000 0.443 23 T N -0.751 113.875 114.554 0.120 0.000 2.674 23 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 23 T C 1.628 176.424 174.700 0.160 0.000 1.039 23 T CA 1.655 63.826 62.100 0.118 0.000 1.150 23 T CB -0.426 68.508 68.868 0.110 0.000 0.864 23 T HN 0.499 nan 8.240 nan 0.000 0.427 24 F N 1.174 121.159 119.950 0.059 0.000 2.126 24 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 24 F C 2.624 178.493 175.800 0.114 0.000 1.096 24 F CA 0.836 58.878 58.000 0.070 0.000 1.255 24 F CB -0.961 38.075 39.000 0.060 0.000 0.997 24 F HN 0.251 nan 8.300 nan 0.000 0.479 25 C N 0.011 119.340 119.300 0.049 0.000 2.413 25 C HA -0.173 4.287 4.460 -0.000 0.000 0.278 25 C C 2.762 177.778 174.990 0.044 0.000 1.224 25 C CA 1.758 60.779 59.018 0.005 0.000 1.732 25 C CB -1.321 26.466 27.740 0.079 0.000 2.050 25 C HN 0.399 nan 8.230 nan 0.000 0.463 26 V N 1.895 121.834 119.914 0.042 0.000 2.392 26 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 26 V C 2.826 178.965 176.094 0.076 0.000 1.059 26 V CA 2.309 64.648 62.300 0.064 0.000 1.051 26 V CB -1.541 30.307 31.823 0.041 0.000 0.658 26 V HN 0.740 nan 8.190 nan 0.000 0.455 27 A N 0.252 123.082 122.820 0.017 0.000 1.841 27 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 27 A C 2.370 179.952 177.584 -0.004 0.000 1.195 27 A CA 2.003 54.047 52.037 0.011 0.000 0.611 27 A CB -0.774 18.223 19.000 -0.005 0.000 0.835 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 V N -2.177 117.641 119.914 -0.160 0.000 2.392 28 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 28 V C 2.277 178.323 176.094 -0.080 0.000 1.059 28 V CA 1.857 64.043 62.300 -0.189 0.000 1.051 28 V CB -1.277 30.280 31.823 -0.443 0.000 0.658 28 V HN 0.731 nan 8.190 nan 0.000 0.455 29 W N -0.038 121.224 121.300 -0.063 0.000 2.354 29 W HA -0.101 4.559 4.660 -0.000 0.000 0.315 29 W C 2.556 179.107 176.519 0.052 0.000 1.206 29 W CA 1.658 59.007 57.345 0.007 0.000 1.290 29 W CB -0.971 28.480 29.460 -0.016 0.000 1.152 29 W HN -0.039 nan 8.180 nan 0.000 0.489 30 V N -0.271 119.775 119.914 0.219 0.000 2.332 30 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 30 V C 1.863 178.035 176.094 0.130 0.000 1.055 30 V CA 2.164 64.552 62.300 0.147 0.000 1.038 30 V CB -1.213 30.676 31.823 0.110 0.000 0.651 30 V HN 0.285 nan 8.190 nan 0.000 0.450 31 Y N 0.018 120.323 120.300 0.008 0.000 2.089 31 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 31 Y C 2.605 178.497 175.900 -0.013 0.000 1.139 31 Y CA 2.471 60.565 58.100 -0.009 0.000 1.123 31 Y CB -0.266 38.171 38.460 -0.037 0.000 0.980 31 Y HN 0.158 nan 8.280 nan 0.000 0.493 32 M N 0.140 119.771 119.600 0.052 0.000 2.149 32 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 32 M C 2.024 178.300 176.300 -0.039 0.000 1.064 32 M CA 2.189 57.432 55.300 -0.094 0.000 1.102 32 M CB -0.484 32.010 32.600 -0.176 0.000 1.369 32 M HN 0.467 nan 8.290 nan 0.000 0.408 33 A N -0.650 122.238 122.820 0.112 0.000 2.168 33 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 33 A C 1.774 179.553 177.584 0.326 0.000 1.152 33 A CA 1.750 54.012 52.037 0.374 0.000 0.716 33 A CB -0.639 18.543 19.000 0.302 0.000 0.794 33 A HN 0.734 nan 8.150 nan 0.000 0.465 34 T N -6.320 108.277 114.554 0.073 0.000 3.029 34 T HA 0.102 4.452 4.350 -0.000 0.000 0.256 34 T C 1.379 176.021 174.700 -0.096 0.000 0.914 34 T CA 0.111 62.230 62.100 0.033 0.000 0.880 34 T CB 0.010 68.887 68.868 0.015 0.000 1.246 34 T HN 0.190 nan 8.240 nan 0.000 0.523 35 Q N 1.371 120.989 119.800 -0.303 0.000 2.373 35 Q HA 0.402 4.742 4.340 -0.000 0.000 0.210 35 Q C 1.332 177.110 176.000 -0.370 0.000 0.913 35 Q CA 0.267 55.818 55.803 -0.420 0.000 0.911 35 Q CB 0.543 28.800 28.738 -0.802 0.000 1.040 35 Q HN 0.782 nan 8.270 nan 0.000 0.521 36 I N -3.098 117.251 120.570 -0.368 0.000 3.078 36 I HA 0.544 4.714 4.170 -0.000 0.000 0.318 36 I C 1.041 177.068 176.117 -0.149 0.000 1.016 36 I CA -0.661 60.510 61.300 -0.216 0.000 1.130 36 I CB 0.749 38.640 38.000 -0.182 0.000 1.397 36 I HN -0.098 nan 8.210 nan 0.000 0.570 37 G N 3.125 111.853 108.800 -0.119 0.000 3.340 37 G HA2 0.235 4.195 3.960 -0.000 0.000 0.240 37 G HA3 0.235 4.195 3.960 -0.000 0.000 0.240 37 G C 0.451 175.260 174.900 -0.152 0.000 1.327 37 G CA -0.332 44.703 45.100 -0.109 0.000 1.170 37 G HN 0.482 nan 8.290 nan 0.000 0.520 38 I N 0.802 121.240 120.570 -0.219 0.000 2.668 38 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 38 I C 0.258 176.127 176.117 -0.414 0.000 1.168 38 I CA 0.177 61.236 61.300 -0.402 0.000 1.424 38 I CB 0.804 38.410 38.000 -0.657 0.000 1.377 38 I HN -0.004 nan 8.210 nan 0.000 0.560 39 E N 6.360 126.347 120.200 -0.355 0.000 2.046 39 E HA 0.059 4.409 4.350 -0.000 0.000 0.279 39 E C -0.146 176.312 176.600 -0.236 0.000 0.989 39 E CA -0.132 56.145 56.400 -0.206 0.000 0.798 39 E CB 0.766 30.398 29.700 -0.113 0.000 1.086 39 E HN 0.507 nan 8.360 nan 0.000 0.399 40 W N 1.933 123.225 121.300 -0.013 0.000 2.658 40 W HA -0.015 4.645 4.660 0.000 0.000 0.263 40 W C 0.949 177.465 176.519 -0.005 0.000 1.274 40 W CA -0.260 57.082 57.345 -0.006 0.000 1.343 40 W CB 0.063 29.521 29.460 -0.002 0.000 1.106 40 W HN 0.550 nan 8.180 nan 0.000 0.615 41 N N 0.931 119.733 118.700 0.170 0.000 2.650 41 N HA -0.149 4.591 4.740 -0.000 0.000 0.272 41 N C -2.202 173.372 175.510 0.106 0.000 1.058 41 N CA 0.452 53.563 53.050 0.101 0.000 0.765 41 N CB -0.531 37.986 38.487 0.051 0.000 0.902 41 N HN 0.025 nan 8.380 nan 0.000 0.551 42 P HA 0.144 nan 4.420 nan 0.000 0.274 42 P C -0.292 177.034 177.300 0.043 0.000 1.256 42 P CA -0.503 62.640 63.100 0.072 0.000 0.795 42 P CB 0.548 32.282 31.700 0.057 0.000 1.038 43 S N 0.899 116.615 115.700 0.027 0.000 2.549 43 S HA 0.088 4.558 4.470 -0.000 0.000 0.286 43 S C -1.131 173.478 174.600 0.015 0.000 1.314 43 S CA -0.660 57.550 58.200 0.017 0.000 1.062 43 S CB -0.062 63.144 63.200 0.010 0.000 0.865 43 S HN 0.361 nan 8.310 nan 0.000 0.498 44 P HA -0.004 nan 4.420 nan 0.000 0.225 44 P C 0.924 178.229 177.300 0.009 0.000 1.156 44 P CA 0.220 63.327 63.100 0.011 0.000 0.787 44 P CB -0.277 31.428 31.700 0.008 0.000 0.802 45 V N 1.172 121.089 119.914 0.006 0.000 2.475 45 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 45 V C 1.455 177.552 176.094 0.005 0.000 1.003 45 V CA 1.354 63.657 62.300 0.005 0.000 1.120 45 V CB -0.847 30.978 31.823 0.003 0.000 0.937 45 V HN 0.586 nan 8.190 nan 0.000 0.476 46 G N 4.899 113.703 108.800 0.006 0.000 2.267 46 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 46 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 46 G C 1.154 176.057 174.900 0.006 0.000 0.998 46 G CA 0.961 46.064 45.100 0.005 0.000 0.620 46 G HN 1.050 nan 8.290 nan 0.000 0.529 47 R N -0.010 120.495 120.500 0.008 0.000 2.084 47 R HA 0.444 4.784 4.340 -0.000 0.000 0.209 47 R C 0.747 177.054 176.300 0.012 0.000 1.173 47 R CA 0.940 57.045 56.100 0.009 0.000 1.053 47 R CB 0.085 30.392 30.300 0.011 0.000 0.948 47 R HN 0.296 nan 8.270 nan 0.000 0.460 48 V N 2.342 122.264 119.914 0.014 0.000 2.567 48 V HA 0.202 4.322 4.120 -0.000 0.000 0.289 48 V C -0.367 175.738 176.094 0.018 0.000 1.049 48 V CA -0.255 62.055 62.300 0.016 0.000 0.969 48 V CB 1.700 33.533 31.823 0.017 0.000 0.995 48 V HN 0.324 nan 8.190 nan 0.000 0.471 49 T N 6.755 121.321 114.554 0.020 0.000 2.727 49 T HA 0.321 4.671 4.350 -0.000 0.000 0.298 49 T C -2.265 172.453 174.700 0.031 0.000 0.942 49 T CA -0.786 61.327 62.100 0.023 0.000 0.997 49 T CB 0.708 69.589 68.868 0.021 0.000 0.917 49 T HN 0.505 nan 8.240 nan 0.000 0.487 50 P HA 0.166 nan 4.420 nan 0.000 0.261 50 P C -0.350 176.988 177.300 0.063 0.000 1.183 50 P CA -0.068 63.063 63.100 0.052 0.000 0.761 50 P CB 0.429 32.162 31.700 0.055 0.000 0.785 51 K N 2.562 123.010 120.400 0.079 0.000 2.274 51 K HA 0.220 4.540 4.320 -0.000 0.000 0.262 51 K C -0.227 176.450 176.600 0.128 0.000 0.961 51 K CA -0.841 55.495 56.287 0.081 0.000 0.833 51 K CB 0.873 33.411 32.500 0.064 0.000 1.102 51 K HN 0.226 nan 8.250 nan 0.000 0.436 52 E N 3.923 124.176 120.200 0.089 0.000 2.652 52 E HA -0.159 4.191 4.350 -0.000 0.000 0.255 52 E C 0.188 176.839 176.600 0.084 0.000 0.952 52 E CA 0.597 57.032 56.400 0.058 0.000 0.947 52 E CB 0.300 29.978 29.700 -0.036 0.000 0.912 52 E HN 0.640 nan 8.360 nan 0.000 0.489 53 W N 4.987 126.287 121.300 0.001 0.000 3.107 53 W HA 0.343 5.003 4.660 -0.000 0.000 0.293 53 W C 0.222 176.742 176.519 0.001 0.000 1.239 53 W CA -0.091 57.255 57.345 0.001 0.000 1.653 53 W CB -0.426 29.035 29.460 0.001 0.000 1.068 53 W HN 0.627 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.065 120.500 -0.726 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.723 56.100 -0.628 0.000 0.921 54 R CB 0.000 30.137 30.300 -0.271 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535