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 2a7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLNSTEISE LIKQRIAQFN VV 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 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 3.376 123.178 119.800 0.003 0.000 2.454 2 Q HA 0.272 4.614 4.340 0.004 0.000 0.255 2 Q C -1.804 174.198 176.000 0.004 0.000 1.034 2 Q CA 0.207 56.012 55.803 0.004 0.000 0.736 2 Q CB 0.594 29.334 28.738 0.003 0.000 1.210 2 Q HN 0.448 8.719 8.270 0.003 0.000 0.500 3 L N 2.459 123.684 121.223 0.004 0.000 2.683 3 L HA 0.007 4.349 4.340 0.005 0.000 0.312 3 L C -1.403 175.470 176.870 0.005 0.000 1.110 3 L CA 0.561 55.404 54.840 0.004 0.000 1.560 3 L CB 0.918 42.979 42.059 0.004 0.000 2.641 3 L HN 0.261 8.494 8.230 0.005 0.000 0.526 4 N N -0.694 118.009 118.700 0.005 0.000 2.447 4 N HA 0.211 4.954 4.740 0.005 0.000 0.271 4 N C 0.427 175.941 175.510 0.006 0.000 1.226 4 N CA -0.697 52.356 53.050 0.005 0.000 0.980 4 N CB 0.432 38.922 38.487 0.004 0.000 1.206 4 N HN -0.578 7.805 8.380 0.004 0.000 0.558 5 S N -0.355 115.349 115.700 0.006 0.000 2.400 5 S HA -0.300 4.175 4.470 0.009 0.000 0.234 5 S C 1.780 176.384 174.600 0.007 0.000 1.049 5 S CA 3.049 61.253 58.200 0.007 0.000 1.039 5 S CB -0.575 62.629 63.200 0.006 0.000 0.856 5 S HN 0.409 8.723 8.310 0.006 0.000 0.465 6 T N 1.169 115.727 114.554 0.006 0.000 2.849 6 T HA -0.231 4.122 4.350 0.005 0.000 0.270 6 T C 1.903 176.607 174.700 0.006 0.000 1.066 6 T CA 3.075 65.178 62.100 0.005 0.000 1.130 6 T CB -0.287 68.583 68.868 0.004 0.000 0.864 6 T HN -0.036 8.185 8.240 0.005 0.022 0.481 7 E N 1.083 121.287 120.200 0.007 0.000 2.371 7 E HA -0.100 4.254 4.350 0.007 0.000 0.194 7 E C 1.659 178.264 176.600 0.009 0.000 1.012 7 E CA 1.848 58.252 56.400 0.007 0.000 0.860 7 E CB -0.926 28.778 29.700 0.006 0.000 0.811 7 E HN 0.015 8.248 8.360 0.006 0.131 0.502 8 I N 0.386 120.962 120.570 0.011 0.000 2.761 8 I HA -0.403 3.776 4.170 0.015 0.000 0.266 8 I C 0.760 176.887 176.117 0.016 0.000 1.239 8 I CA 1.092 62.401 61.300 0.015 0.000 1.451 8 I CB -0.263 37.747 38.000 0.016 0.000 1.096 8 I HN -0.429 7.636 8.210 0.010 0.151 0.465 9 S N 0.252 115.960 115.700 0.013 0.000 2.380 9 S HA -0.521 3.957 4.470 0.014 0.000 0.229 9 S C 1.988 176.598 174.600 0.015 0.000 1.050 9 S CA 4.109 62.317 58.200 0.013 0.000 1.100 9 S CB -0.772 62.434 63.200 0.010 0.000 0.984 9 S HN -0.558 7.686 8.310 0.011 0.073 0.434 10 E N 0.164 120.372 120.200 0.013 0.000 2.085 10 E HA -0.268 4.090 4.350 0.013 0.000 0.194 10 E C 2.452 179.062 176.600 0.018 0.000 0.994 10 E CA 2.980 59.388 56.400 0.014 0.000 0.801 10 E CB -0.593 29.113 29.700 0.010 0.000 0.743 10 E HN -0.649 7.718 8.360 0.011 0.000 0.453 11 L N -1.709 119.525 121.223 0.020 0.000 2.042 11 L HA -0.268 4.085 4.340 0.022 0.000 0.210 11 L C 2.460 179.354 176.870 0.040 0.000 1.076 11 L CA 2.476 57.332 54.840 0.026 0.000 0.749 11 L CB -0.905 41.170 42.059 0.026 0.000 0.893 11 L HN -0.747 7.426 8.230 0.017 0.067 0.432 12 I N -0.491 120.101 120.570 0.038 0.000 2.142 12 I HA -0.697 3.508 4.170 0.059 0.000 0.240 12 I C 1.914 178.057 176.117 0.044 0.000 1.078 12 I CA 4.799 66.125 61.300 0.044 0.000 1.343 12 I CB -0.496 37.521 38.000 0.029 0.000 1.046 12 I HN 0.631 8.671 8.210 0.029 0.187 0.405 13 K N -0.520 119.899 120.400 0.032 0.000 2.113 13 K HA -0.483 3.853 4.320 0.027 0.000 0.208 13 K C 2.923 179.544 176.600 0.035 0.000 1.047 13 K CA 3.675 59.979 56.287 0.028 0.000 0.928 13 K CB -0.426 32.086 32.500 0.020 0.000 0.716 13 K HN 0.242 8.399 8.250 0.026 0.109 0.446 14 Q N -2.651 117.171 119.800 0.036 0.000 2.123 14 Q HA -0.221 4.136 4.340 0.027 0.000 0.199 14 Q C 2.897 178.933 176.000 0.060 0.000 0.966 14 Q CA 3.128 58.951 55.803 0.034 0.000 0.845 14 Q CB 0.197 28.947 28.738 0.020 0.000 0.907 14 Q HN -0.444 7.750 8.270 0.033 0.096 0.439 15 R N -0.823 119.734 120.500 0.095 0.000 2.090 15 R HA -0.129 4.381 4.340 0.198 -0.050 0.219 15 R C 2.541 178.961 176.300 0.200 0.000 1.100 15 R CA 2.220 58.441 56.100 0.201 0.000 0.991 15 R CB 0.321 30.779 30.300 0.263 0.000 0.893 15 R HN -0.205 8.021 8.270 0.080 0.092 0.443 16 I N -0.694 119.942 120.570 0.111 0.000 2.264 16 I HA -0.330 3.864 4.170 0.040 0.000 0.248 16 I C 0.904 177.058 176.117 0.062 0.000 1.111 16 I CA 2.875 64.212 61.300 0.061 0.000 1.382 16 I CB -0.472 37.548 38.000 0.035 0.000 1.060 16 I HN 0.520 8.653 8.210 0.091 0.132 0.418 17 A N -2.751 120.108 122.820 0.065 0.000 2.140 17 A HA 0.048 4.394 4.320 0.044 0.000 0.209 17 A C 0.035 177.659 177.584 0.067 0.000 1.181 17 A CA 0.710 52.778 52.037 0.053 0.000 0.824 17 A CB 1.178 20.199 19.000 0.036 0.000 0.879 17 A HN -0.585 7.592 8.150 0.065 0.012 0.480 18 Q N -1.716 118.133 119.800 0.083 0.000 2.215 18 Q HA 0.236 4.614 4.340 0.064 0.000 0.337 18 Q C -0.315 175.740 176.000 0.092 0.000 0.887 18 Q CA -1.174 54.670 55.803 0.069 0.000 1.134 18 Q CB 0.636 29.392 28.738 0.031 0.000 1.303 18 Q HN -0.510 7.645 8.270 0.089 0.168 0.421 19 F N 3.917 123.867 119.950 -0.000 0.000 2.031 19 F HA -0.346 4.181 4.527 -0.000 0.000 0.295 19 F C 0.591 176.391 175.800 -0.000 0.000 1.133 19 F CA 3.653 61.653 58.000 -0.000 0.000 1.188 19 F CB 0.432 39.432 39.000 -0.000 0.000 0.974 19 F HN -0.580 7.887 8.300 0.279 0.000 0.473 20 N N 0.215 119.042 118.700 0.211 0.000 2.878 20 N HA -0.008 4.697 4.740 -0.058 0.000 0.282 20 N C -1.258 174.257 175.510 0.008 0.000 1.284 20 N CA 1.062 54.156 53.050 0.073 0.000 1.053 20 N CB -1.345 37.257 38.487 0.191 0.000 1.382 20 N HN 0.262 8.871 8.380 0.383 0.000 0.529 21 V N -2.797 117.095 119.914 -0.036 0.000 2.864 21 V HA 0.046 4.157 4.120 -0.015 0.000 0.378 21 V C -1.187 174.876 176.094 -0.050 0.000 1.346 21 V CA -0.053 62.232 62.300 -0.024 0.000 1.328 21 V CB 0.870 32.694 31.823 0.002 0.000 1.361 21 V HN -0.491 7.551 8.190 -0.083 0.099 0.641 22 V N 0.000 119.864 119.914 -0.084 0.000 2.409 22 V HA 0.000 4.080 4.120 -0.066 0.000 0.244 22 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 22 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 22 V HN 0.000 8.128 8.190 -0.104 0.000 0.556