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 2elo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSY SCPVCEKSFS EDRLIKSHIK TNHPEVS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.271 117.969 115.700 -0.002 0.000 2.596 2 S HA 0.045 4.514 4.470 -0.002 0.000 0.298 2 S C -0.480 174.119 174.600 -0.002 0.000 1.255 2 S CA 0.459 58.657 58.200 -0.002 0.000 1.083 2 S CB 0.670 63.868 63.200 -0.002 0.000 0.837 2 S HN -0.252 8.057 8.310 -0.002 0.000 0.499 3 S N 4.751 120.450 115.700 -0.003 0.000 2.498 3 S HA 0.198 4.666 4.470 -0.003 0.000 0.317 3 S C -0.302 174.296 174.600 -0.003 0.000 1.090 3 S CA 0.242 58.441 58.200 -0.003 0.000 1.089 3 S CB 1.048 64.246 63.200 -0.003 0.000 0.997 3 S HN 0.280 8.589 8.310 -0.002 0.000 0.470 4 G N 3.507 112.305 108.800 -0.003 0.000 4.890 4 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.225 4 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.225 4 G C -1.672 173.226 174.900 -0.003 0.000 2.100 4 G CA 0.219 45.318 45.100 -0.003 0.000 0.773 4 G HN 0.269 8.557 8.290 -0.003 0.000 0.279 5 S N -0.221 115.477 115.700 -0.003 0.000 2.511 5 S HA 0.065 4.533 4.470 -0.003 0.000 0.283 5 S C -0.772 173.825 174.600 -0.005 0.000 1.078 5 S CA -0.238 57.960 58.200 -0.003 0.000 0.994 5 S CB 0.899 64.097 63.200 -0.002 0.000 1.171 5 S HN -0.267 8.040 8.310 -0.004 0.000 0.444 6 S N 3.497 119.193 115.700 -0.006 0.000 2.548 6 S HA 0.410 4.873 4.470 -0.011 0.000 0.278 6 S C -0.842 173.751 174.600 -0.013 0.000 1.150 6 S CA -0.255 57.939 58.200 -0.011 0.000 0.907 6 S CB 1.409 64.601 63.200 -0.013 0.000 1.108 6 S HN 0.190 8.497 8.310 -0.005 0.000 0.459 7 G N 1.616 110.405 108.800 -0.018 0.000 3.003 7 G HA2 0.144 4.094 3.960 -0.017 0.000 0.243 7 G HA3 0.144 4.099 3.960 -0.009 0.000 0.243 7 G C -1.283 173.593 174.900 -0.040 0.000 1.176 7 G CA -0.115 44.974 45.100 -0.019 0.000 0.812 7 G HN 0.087 8.365 8.290 -0.020 0.000 0.584 8 R N 1.180 121.657 120.500 -0.038 0.000 2.666 8 R HA 0.273 4.530 4.340 -0.139 0.000 0.275 8 R C -1.238 175.009 176.300 -0.088 0.000 1.266 8 R CA -0.409 55.638 56.100 -0.089 0.000 1.401 8 R CB -0.645 29.624 30.300 -0.051 0.000 1.145 8 R HN 0.177 8.439 8.270 -0.013 0.000 0.581 9 S N 2.141 117.765 115.700 -0.126 0.000 2.532 9 S HA 0.226 4.756 4.470 0.101 0.000 0.301 9 S C -0.972 173.547 174.600 -0.135 0.000 1.083 9 S CA -0.375 57.807 58.200 -0.029 0.000 1.025 9 S CB 2.209 65.425 63.200 0.026 0.000 1.056 9 S HN 0.114 8.340 8.310 -0.139 0.000 0.494 10 Y N 3.386 123.716 120.300 0.051 0.000 2.434 10 Y HA 0.087 4.665 4.550 0.047 0.000 0.341 10 Y C -0.723 175.234 175.900 0.096 0.000 0.965 10 Y CA -0.813 57.323 58.100 0.060 0.000 1.205 10 Y CB 0.132 38.620 38.460 0.047 0.000 1.121 10 Y HN 0.276 8.817 8.280 0.434 0.000 0.507 11 S N 2.715 118.520 115.700 0.175 0.000 2.651 11 S HA 0.269 4.860 4.470 0.201 0.000 0.291 11 S C -1.080 173.633 174.600 0.189 0.000 1.141 11 S CA -1.228 57.071 58.200 0.166 0.000 1.027 11 S CB 1.604 64.859 63.200 0.091 0.000 1.043 11 S HN 0.183 8.553 8.310 0.100 0.000 0.530 12 C N 4.231 123.662 119.300 0.217 0.000 2.176 12 C HA 0.454 5.055 4.460 0.234 0.000 0.329 12 C C -0.652 174.434 174.990 0.159 0.000 1.113 12 C CA -3.139 56.026 59.018 0.246 0.000 1.562 12 C CB -0.520 27.461 27.740 0.401 0.000 2.040 12 C HN 0.371 8.724 8.230 0.206 0.000 0.460 13 P HA -0.003 4.445 4.420 0.047 0.000 0.239 13 P C -1.144 176.164 177.300 0.014 0.000 1.184 13 P CA 1.493 64.624 63.100 0.052 0.000 0.760 13 P CB 0.108 31.831 31.700 0.038 0.000 0.884 14 V N -2.597 117.320 119.914 0.005 0.000 2.436 14 V HA -0.040 3.984 4.120 -0.161 0.000 0.240 14 V C 0.707 176.723 176.094 -0.129 0.000 1.040 14 V CA 1.608 63.805 62.300 -0.172 0.000 1.052 14 V CB 0.032 31.543 31.823 -0.520 0.000 0.707 14 V HN -0.052 8.078 8.190 0.090 0.114 0.469 15 C N -4.108 115.229 119.300 0.061 0.000 2.849 15 C HA 0.375 4.872 4.460 0.062 0.000 0.271 15 C C -0.487 174.574 174.990 0.119 0.000 1.519 15 C CA -2.144 56.955 59.018 0.135 0.000 1.783 15 C CB 0.070 28.011 27.740 0.334 0.000 2.869 15 C HN -0.429 7.913 8.230 0.187 0.000 0.527 16 E N -0.538 119.715 120.200 0.089 0.000 2.294 16 E HA -0.493 3.970 4.350 0.065 -0.074 0.228 16 E C -1.725 174.908 176.600 0.056 0.000 1.253 16 E CA 1.294 57.732 56.400 0.064 0.000 0.716 16 E CB -1.965 27.756 29.700 0.035 0.000 1.184 16 E HN 0.014 8.354 8.360 0.076 0.066 0.374 17 K N -1.634 118.821 120.400 0.090 0.000 2.156 17 K HA 0.236 4.520 4.320 -0.060 0.000 0.250 17 K C -1.460 175.138 176.600 -0.003 0.000 0.955 17 K CA -0.690 55.590 56.287 -0.011 0.000 0.855 17 K CB 2.678 35.141 32.500 -0.062 0.000 1.101 17 K HN -0.771 7.563 8.250 0.164 0.014 0.434 18 S N 0.718 116.315 115.700 -0.171 0.000 2.648 18 S HA 0.301 4.858 4.470 0.145 0.000 0.305 18 S C -0.858 173.537 174.600 -0.341 0.000 1.094 18 S CA -0.895 57.264 58.200 -0.068 0.000 0.983 18 S CB 1.912 65.091 63.200 -0.035 0.000 1.101 18 S HN 0.068 8.219 8.310 -0.265 0.000 0.514 19 F N 0.546 120.485 119.950 -0.018 0.000 2.629 19 F HA 0.306 4.802 4.527 -0.051 0.000 0.316 19 F C -0.216 175.582 175.800 -0.003 0.000 1.081 19 F CA -0.618 57.362 58.000 -0.033 0.000 0.954 19 F CB 2.081 41.049 39.000 -0.053 0.000 1.337 19 F HN 0.139 8.608 8.300 0.282 0.000 0.474 20 S N 0.486 116.291 115.700 0.176 0.000 2.404 20 S HA -0.021 4.501 4.470 0.086 0.000 0.223 20 S C -0.044 174.609 174.600 0.087 0.000 1.040 20 S CA 1.115 59.375 58.200 0.100 0.000 0.957 20 S CB 0.631 63.865 63.200 0.058 0.000 0.826 20 S HN 0.173 8.603 8.310 0.200 0.000 0.491 21 E N -0.592 119.653 120.200 0.076 0.000 2.292 21 E HA 0.181 4.523 4.350 -0.013 0.000 0.258 21 E C 0.014 176.551 176.600 -0.106 0.000 1.115 21 E CA -0.589 55.805 56.400 -0.010 0.000 0.929 21 E CB 1.022 30.709 29.700 -0.021 0.000 1.161 21 E HN -0.370 8.063 8.360 0.122 0.000 0.453 22 D N -0.853 119.402 120.400 -0.241 0.000 2.355 22 D HA -0.053 4.165 4.640 -0.704 0.000 0.206 22 D C 1.046 177.106 176.300 -0.400 0.000 1.010 22 D CA 2.025 55.694 54.000 -0.551 0.000 0.875 22 D CB 0.088 40.438 40.800 -0.750 0.000 0.966 22 D HN 0.316 8.578 8.370 -0.181 0.000 0.512 23 R N -0.777 119.579 120.500 -0.239 0.000 2.246 23 R HA -0.016 4.212 4.340 -0.187 0.000 0.199 23 R C 1.837 178.027 176.300 -0.183 0.000 0.984 23 R CA 1.750 57.742 56.100 -0.180 0.000 1.015 23 R CB -0.656 29.573 30.300 -0.118 0.000 0.930 23 R HN 0.158 8.314 8.270 -0.191 0.000 0.475 24 L N -1.324 119.775 121.223 -0.206 0.000 2.072 24 L HA -0.200 4.036 4.340 -0.173 0.000 0.205 24 L C 1.662 178.182 176.870 -0.582 0.000 1.079 24 L CA 2.603 57.284 54.840 -0.265 0.000 0.752 24 L CB -0.327 41.666 42.059 -0.111 0.000 0.906 24 L HN -0.206 7.875 8.230 -0.183 0.039 0.436 25 I N -1.740 118.418 120.570 -0.688 0.000 2.361 25 I HA -0.447 2.850 4.170 -1.455 0.000 0.251 25 I C 0.862 176.800 176.117 -0.298 0.000 1.133 25 I CA 2.839 63.699 61.300 -0.734 0.000 1.413 25 I CB -0.092 37.722 38.000 -0.311 0.000 1.073 25 I HN -0.107 7.821 8.210 -0.470 0.000 0.424 26 K N -1.046 119.223 120.400 -0.218 0.000 2.001 26 K HA -0.368 3.910 4.320 -0.069 0.000 0.208 26 K C 2.398 178.932 176.600 -0.109 0.000 1.048 26 K CA 3.759 59.975 56.287 -0.118 0.000 0.932 26 K CB -0.466 31.970 32.500 -0.107 0.000 0.715 26 K HN -0.549 7.529 8.250 -0.255 0.019 0.437 27 S N -1.051 114.573 115.700 -0.127 0.000 2.368 27 S HA -0.226 4.194 4.470 -0.083 0.000 0.224 27 S C 1.766 176.299 174.600 -0.111 0.000 1.029 27 S CA 2.529 60.669 58.200 -0.100 0.000 0.988 27 S CB -0.253 62.897 63.200 -0.083 0.000 0.838 27 S HN -0.584 7.634 8.310 -0.153 0.000 0.462 28 H N 3.923 122.842 119.070 -0.252 0.000 2.251 28 H HA -0.240 4.342 4.556 -0.159 -0.121 0.294 28 H C 2.422 177.619 175.328 -0.219 0.000 1.078 28 H CA 3.674 59.576 56.048 -0.242 0.000 1.246 28 H CB -0.125 29.377 29.762 -0.433 0.000 1.358 28 H HN 0.164 8.240 8.280 -0.160 0.108 0.488 29 I N -1.328 119.025 120.570 -0.362 0.000 2.194 29 I HA -0.522 3.349 4.170 -0.497 0.000 0.246 29 I C 2.457 178.464 176.117 -0.184 0.000 1.093 29 I CA 3.826 64.979 61.300 -0.244 0.000 1.355 29 I CB -0.265 37.796 38.000 0.101 0.000 1.046 29 I HN -0.470 7.694 8.210 -0.077 0.000 0.413 30 K N -0.057 120.264 120.400 -0.132 0.000 1.991 30 K HA -0.386 3.905 4.320 -0.048 0.000 0.212 30 K C 1.798 178.332 176.600 -0.110 0.000 1.049 30 K CA 3.560 59.795 56.287 -0.087 0.000 0.932 30 K CB 0.108 32.567 32.500 -0.069 0.000 0.717 30 K HN -0.538 7.563 8.250 -0.122 0.075 0.441 31 T N -2.613 111.851 114.554 -0.149 0.000 2.706 31 T HA -0.268 4.028 4.350 -0.089 0.000 0.255 31 T C 2.328 176.910 174.700 -0.196 0.000 1.048 31 T CA 2.921 64.941 62.100 -0.134 0.000 1.153 31 T CB 0.061 68.868 68.868 -0.102 0.000 0.865 31 T HN 0.041 8.185 8.240 -0.160 0.000 0.414 32 N N -0.396 118.083 118.700 -0.369 0.000 2.036 32 N HA -0.289 4.286 4.740 -0.275 0.000 0.195 32 N C 0.281 175.532 175.510 -0.430 0.000 1.037 32 N CA 2.512 55.254 53.050 -0.513 0.000 0.855 32 N CB 0.172 38.035 38.487 -1.040 0.000 1.033 32 N HN 0.024 8.079 8.380 -0.406 0.082 0.423 33 H N -2.318 116.627 119.070 -0.207 0.000 2.628 33 H HA 0.370 4.879 4.556 -0.079 0.000 0.250 33 H C -1.869 173.411 175.328 -0.080 0.000 1.442 33 H CA -3.164 52.816 56.048 -0.114 0.000 1.282 33 H CB -0.963 28.739 29.762 -0.101 0.000 1.487 33 H HN -0.218 7.575 8.280 -0.609 0.121 0.544 34 P HA -0.064 4.499 4.420 -0.009 -0.149 0.215 34 P C 0.219 177.530 177.300 0.019 0.000 1.157 34 P CA 1.299 64.402 63.100 0.006 0.000 0.859 34 P CB 0.778 32.475 31.700 -0.005 0.000 0.786 35 E N -2.017 118.199 120.200 0.027 0.000 3.306 35 E HA 0.176 4.534 4.350 0.014 0.000 0.197 35 E C -0.938 175.672 176.600 0.017 0.000 0.980 35 E CA -0.365 56.046 56.400 0.018 0.000 1.259 35 E CB -0.383 29.323 29.700 0.011 0.000 1.112 35 E HN 0.205 8.586 8.360 0.035 0.000 0.458 36 V N 0.940 120.870 119.914 0.026 0.000 2.699 36 V HA 0.154 4.265 4.120 -0.015 0.000 0.311 36 V C -1.333 174.734 176.094 -0.045 0.000 1.160 36 V CA -0.842 61.451 62.300 -0.012 0.000 1.313 36 V CB -0.896 30.914 31.823 -0.021 0.000 1.553 36 V HN -0.123 8.098 8.190 0.053 0.000 0.630 37 S N 0.000 115.689 115.700 -0.018 0.000 2.498 37 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 37 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 37 S CB 0.000 63.204 63.200 0.007 0.000 0.593 37 S HN 0.000 8.307 8.310 -0.005 0.000 0.517