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 3gjp_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSRMKQLEDK VEELLSKNYH LENEIARIKK LVGER 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 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.900 174.900 0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 0 S N -0.459 115.241 115.700 -0.000 0.000 2.600 0 S HA 0.268 4.738 4.470 0.000 0.000 0.265 0 S C 1.552 176.152 174.600 0.000 0.000 1.325 0 S CA 0.630 58.830 58.200 -0.000 0.000 1.002 0 S CB 1.619 64.819 63.200 -0.001 0.000 0.921 0 S HN 0.939 nan 8.310 nan 0.000 0.554 1 R N 0.381 120.881 120.500 0.000 0.000 2.113 1 R HA -0.178 4.162 4.340 0.000 0.000 0.244 1 R C 2.368 178.668 176.300 0.000 0.000 1.142 1 R CA 2.104 58.204 56.100 0.000 0.000 0.953 1 R CB -0.416 29.884 30.300 0.000 0.000 0.860 1 R HN 0.873 nan 8.270 nan 0.000 0.438 2 M N 0.373 119.973 119.600 -0.000 0.000 2.132 2 M HA -0.186 4.294 4.480 0.000 0.000 0.263 2 M C 2.305 178.604 176.300 -0.001 0.000 1.065 2 M CA 1.694 56.994 55.300 -0.001 0.000 1.122 2 M CB -0.089 32.511 32.600 -0.001 0.000 1.365 2 M HN 0.091 nan 8.290 nan 0.000 0.411 3 K N -0.212 120.187 120.400 -0.001 0.000 2.057 3 K HA -0.194 4.126 4.320 0.000 0.000 0.207 3 K C 1.872 178.471 176.600 -0.001 0.000 1.049 3 K CA 1.507 57.793 56.287 -0.001 0.000 0.931 3 K CB -0.079 32.420 32.500 -0.001 0.000 0.714 3 K HN 0.504 nan 8.250 nan 0.000 0.440 4 Q N 0.374 120.174 119.800 -0.000 0.000 2.124 4 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 4 Q C 2.177 178.177 176.000 0.001 0.000 0.977 4 Q CA 1.085 56.889 55.803 0.001 0.000 0.850 4 Q CB -0.121 28.618 28.738 0.001 0.000 0.901 4 Q HN 0.244 nan 8.270 nan 0.000 0.429 5 L N 1.346 122.570 121.223 0.001 0.000 2.056 5 L HA -0.147 4.193 4.340 0.000 0.000 0.207 5 L C 1.865 178.735 176.870 -0.000 0.000 1.078 5 L CA 1.776 56.616 54.840 0.001 0.000 0.749 5 L CB -0.365 41.694 42.059 0.000 0.000 0.901 5 L HN 0.114 nan 8.230 nan 0.000 0.433 6 E N -0.457 119.742 120.200 -0.002 0.000 2.058 6 E HA -0.247 4.103 4.350 0.000 0.000 0.194 6 E C 1.800 178.398 176.600 -0.004 0.000 0.997 6 E CA 1.533 57.931 56.400 -0.003 0.000 0.801 6 E CB -0.152 29.545 29.700 -0.004 0.000 0.746 6 E HN 0.529 nan 8.360 nan 0.000 0.450 7 D N 0.252 120.651 120.400 -0.002 0.000 2.144 7 D HA -0.149 4.491 4.640 0.000 0.000 0.199 7 D C 1.835 178.135 176.300 0.000 0.000 0.984 7 D CA 1.008 55.008 54.000 -0.002 0.000 0.834 7 D CB -0.099 40.701 40.800 -0.000 0.000 0.955 7 D HN -0.074 nan 8.370 nan 0.000 0.465 8 K N 0.665 121.066 120.400 0.002 0.000 2.148 8 K HA -0.037 4.284 4.320 0.000 0.000 0.204 8 K C 1.834 178.436 176.600 0.003 0.000 1.050 8 K CA 0.509 56.798 56.287 0.004 0.000 0.942 8 K CB -0.431 32.072 32.500 0.005 0.000 0.724 8 K HN -0.030 nan 8.250 nan 0.000 0.446 9 V N 1.333 121.248 119.914 0.000 0.000 2.358 9 V HA -0.187 3.933 4.120 0.000 0.000 0.246 9 V C 2.144 178.235 176.094 -0.005 0.000 1.047 9 V CA 1.776 64.076 62.300 -0.001 0.000 1.035 9 V CB -0.393 31.429 31.823 -0.003 0.000 0.658 9 V HN 0.342 nan 8.190 nan 0.000 0.452 10 E N -0.015 120.181 120.200 -0.008 0.000 2.058 10 E HA -0.217 4.134 4.350 0.000 0.000 0.194 10 E C 2.258 178.850 176.600 -0.014 0.000 0.997 10 E CA 1.226 57.617 56.400 -0.015 0.000 0.801 10 E CB -0.363 29.327 29.700 -0.016 0.000 0.746 10 E HN 0.611 nan 8.360 nan 0.000 0.450 11 E N 0.629 120.827 120.200 -0.004 0.000 2.085 11 E HA -0.161 4.189 4.350 0.000 0.000 0.194 11 E C 2.423 179.028 176.600 0.008 0.000 0.994 11 E CA 0.614 57.017 56.400 0.005 0.000 0.801 11 E CB -0.296 29.412 29.700 0.014 0.000 0.743 11 E HN 0.280 nan 8.360 nan 0.000 0.453 12 L N 0.402 121.629 121.223 0.007 0.000 2.083 12 L HA -0.171 4.169 4.340 0.000 0.000 0.209 12 L C 2.534 179.408 176.870 0.007 0.000 1.083 12 L CA 0.640 55.486 54.840 0.011 0.000 0.752 12 L CB -0.265 41.800 42.059 0.009 0.000 0.899 12 L HN 0.103 nan 8.230 nan 0.000 0.433 13 L N -1.505 119.716 121.223 -0.003 0.000 2.141 13 L HA -0.157 4.183 4.340 0.000 0.000 0.209 13 L C 2.631 179.489 176.870 -0.020 0.000 1.094 13 L CA 0.754 55.590 54.840 -0.007 0.000 0.763 13 L CB -0.384 41.664 42.059 -0.019 0.000 0.908 13 L HN 0.141 nan 8.230 nan 0.000 0.437 14 S N -0.165 115.508 115.700 -0.046 0.000 2.355 14 S HA -0.171 4.300 4.470 0.000 0.000 0.222 14 S C 1.954 176.466 174.600 -0.146 0.000 1.031 14 S CA 1.235 59.364 58.200 -0.118 0.000 0.993 14 S CB -0.078 63.074 63.200 -0.080 0.000 0.859 14 S HN 0.332 nan 8.310 nan 0.000 0.453 15 K N 1.192 121.586 120.400 -0.011 0.000 2.063 15 K HA -0.114 4.206 4.320 0.000 0.000 0.208 15 K C 2.027 178.658 176.600 0.052 0.000 1.048 15 K CA 1.538 57.863 56.287 0.063 0.000 0.928 15 K CB -0.211 32.327 32.500 0.065 0.000 0.713 15 K HN 0.240 nan 8.250 nan 0.000 0.442 16 N N -0.064 118.655 118.700 0.032 0.000 2.216 16 N HA -0.186 4.554 4.740 0.000 0.000 0.183 16 N C 1.709 177.245 175.510 0.043 0.000 1.017 16 N CA 0.807 53.879 53.050 0.036 0.000 0.861 16 N CB -0.118 38.389 38.487 0.035 0.000 0.986 16 N HN 0.186 nan 8.380 nan 0.000 0.428 17 Y N 0.689 120.936 120.300 -0.088 0.000 2.128 17 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 17 Y C 2.161 178.040 175.900 -0.035 0.000 1.154 17 Y CA 1.966 60.008 58.100 -0.096 0.000 1.149 17 Y CB -0.558 37.802 38.460 -0.167 0.000 0.976 17 Y HN 0.292 nan 8.280 nan 0.000 0.505 18 H N -0.065 118.997 119.070 -0.012 0.000 2.352 18 H HA -0.156 4.401 4.556 0.000 0.000 0.299 18 H C 2.425 177.685 175.328 -0.113 0.000 1.097 18 H CA 1.922 57.921 56.048 -0.081 0.000 1.311 18 H CB -0.691 29.077 29.762 0.009 0.000 1.377 18 H HN 0.387 nan 8.280 nan 0.000 0.504 19 L N 0.326 121.581 121.223 0.054 0.000 2.093 19 L HA -0.124 4.216 4.340 0.000 0.000 0.208 19 L C 2.618 179.460 176.870 -0.046 0.000 1.085 19 L CA 1.063 55.906 54.840 0.005 0.000 0.755 19 L CB -0.334 41.734 42.059 0.015 0.000 0.904 19 L HN 0.259 nan 8.230 nan 0.000 0.435 20 E N 0.717 120.864 120.200 -0.088 0.000 2.058 20 E HA -0.235 4.115 4.350 0.000 0.000 0.194 20 E C 1.853 178.365 176.600 -0.147 0.000 0.997 20 E CA 1.388 57.720 56.400 -0.114 0.000 0.801 20 E CB 0.046 29.667 29.700 -0.132 0.000 0.746 20 E HN 0.479 nan 8.360 nan 0.000 0.450 21 N N 0.946 119.507 118.700 -0.232 0.000 2.120 21 N HA -0.146 4.594 4.740 0.000 0.000 0.188 21 N C 1.720 177.173 175.510 -0.095 0.000 1.024 21 N CA 0.943 53.881 53.050 -0.187 0.000 0.852 21 N CB -0.344 37.999 38.487 -0.240 0.000 1.003 21 N HN 0.292 nan 8.380 nan 0.000 0.424 22 E N 0.552 120.710 120.200 -0.070 0.000 2.058 22 E HA -0.136 4.214 4.350 0.000 0.000 0.194 22 E C 1.975 178.552 176.600 -0.038 0.000 0.997 22 E CA 0.609 56.982 56.400 -0.044 0.000 0.801 22 E CB -0.072 29.610 29.700 -0.030 0.000 0.746 22 E HN 0.295 nan 8.360 nan 0.000 0.450 23 I N 1.044 121.591 120.570 -0.039 0.000 2.163 23 I HA -0.271 3.900 4.170 0.000 0.000 0.243 23 I C 2.569 178.668 176.117 -0.031 0.000 1.085 23 I CA 1.182 62.464 61.300 -0.031 0.000 1.347 23 I CB -1.108 36.875 38.000 -0.029 0.000 1.044 23 I HN 0.019 nan 8.210 nan 0.000 0.408 24 A N 0.636 123.431 122.820 -0.042 0.000 1.902 24 A HA -0.264 4.056 4.320 0.000 0.000 0.217 24 A C 2.402 179.969 177.584 -0.028 0.000 1.181 24 A CA 1.993 54.009 52.037 -0.035 0.000 0.623 24 A CB -0.583 18.390 19.000 -0.046 0.000 0.818 24 A HN 0.322 nan 8.150 nan 0.000 0.443 25 R N 0.228 120.709 120.500 -0.032 0.000 2.073 25 R HA -0.053 4.287 4.340 0.000 0.000 0.234 25 R C 1.786 178.074 176.300 -0.019 0.000 1.134 25 R CA 1.967 58.053 56.100 -0.024 0.000 0.952 25 R CB -0.736 29.548 30.300 -0.027 0.000 0.850 25 R HN 0.547 nan 8.270 nan 0.000 0.433 26 I N 0.633 121.192 120.570 -0.019 0.000 2.226 26 I HA -0.287 3.883 4.170 0.000 0.000 0.245 26 I C 2.469 178.578 176.117 -0.012 0.000 1.100 26 I CA 1.464 62.755 61.300 -0.015 0.000 1.374 26 I CB -0.372 37.619 38.000 -0.014 0.000 1.057 26 I HN 0.261 nan 8.210 nan 0.000 0.413 27 K N 1.379 121.771 120.400 -0.013 0.000 2.074 27 K HA -0.239 4.081 4.320 0.000 0.000 0.209 27 K C 2.102 178.696 176.600 -0.009 0.000 1.048 27 K CA 1.622 57.903 56.287 -0.011 0.000 0.926 27 K CB 0.019 32.512 32.500 -0.012 0.000 0.713 27 K HN 0.250 nan 8.250 nan 0.000 0.444 28 K N 0.012 120.406 120.400 -0.010 0.000 2.097 28 K HA -0.109 4.211 4.320 0.000 0.000 0.205 28 K C 1.941 178.537 176.600 -0.007 0.000 1.050 28 K CA 0.774 57.057 56.287 -0.008 0.000 0.938 28 K CB -0.003 32.492 32.500 -0.009 0.000 0.718 28 K HN 0.052 nan 8.250 nan 0.000 0.442 29 L N 0.294 121.512 121.223 -0.008 0.000 2.201 29 L HA -0.113 4.227 4.340 0.000 0.000 0.212 29 L C 2.015 178.881 176.870 -0.006 0.000 1.105 29 L CA 1.350 56.185 54.840 -0.008 0.000 0.775 29 L CB -0.420 41.634 42.059 -0.009 0.000 0.913 29 L HN 0.051 nan 8.230 nan 0.000 0.440 30 V N -3.985 115.925 119.914 -0.006 0.000 3.621 30 V HA 0.485 4.605 4.120 0.000 0.000 0.285 30 V C 1.032 177.123 176.094 -0.004 0.000 1.346 30 V CA 0.114 62.411 62.300 -0.005 0.000 1.104 30 V CB -0.688 31.131 31.823 -0.005 0.000 0.913 30 V HN 0.160 nan 8.190 nan 0.000 0.432 31 G N 0.153 108.950 108.800 -0.005 0.000 2.547 31 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 31 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 31 G C -0.558 174.340 174.900 -0.003 0.000 1.211 31 G CA -0.639 44.459 45.100 -0.004 0.000 0.950 31 G HN 0.498 nan 8.290 nan 0.000 0.504 32 E N -0.231 119.967 120.200 -0.003 0.000 2.360 32 E HA 0.425 4.775 4.350 0.000 0.000 0.269 32 E C 0.278 176.877 176.600 -0.002 0.000 1.022 32 E CA 0.491 56.890 56.400 -0.002 0.000 0.887 32 E CB 0.962 30.661 29.700 -0.002 0.000 0.990 32 E HN 0.315 nan 8.360 nan 0.000 0.426 33 R N 0.000 120.499 120.500 -0.002 0.000 0.000 33 R HA 0.000 4.340 4.340 0.000 0.000 0.000 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 33 R HN 0.000 nan 8.270 nan 0.000 0.000