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 1w7z_1_E DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 c N 2.238 120.841 118.600 0.005 0.000 2.463 2 c HA 0.780 5.346 4.570 -0.006 0.000 0.380 2 c C -1.836 172.257 174.090 0.004 0.000 1.264 2 c CA -1.359 54.975 56.329 0.008 0.000 2.161 2 c CB 0.378 42.896 42.510 0.012 0.000 2.515 2 c HN 0.516 nan 8.230 nan 0.000 0.565 3 P HA 0.282 nan 4.420 nan 0.000 0.269 3 P C -0.315 176.981 177.300 -0.006 0.000 1.215 3 P CA 0.059 63.158 63.100 -0.001 0.000 0.780 3 P CB 0.337 32.038 31.700 0.001 0.000 0.898 4 R N 0.869 121.360 120.500 -0.016 0.000 2.426 4 R HA 0.269 4.605 4.340 -0.006 0.000 0.263 4 R C 0.298 176.572 176.300 -0.044 0.000 0.961 4 R CA -0.230 55.852 56.100 -0.030 0.000 1.086 4 R CB -0.525 29.757 30.300 -0.031 0.000 1.186 4 R HN 0.460 nan 8.270 nan 0.000 0.537 5 I N 1.472 122.025 120.570 -0.028 0.000 2.618 5 I HA -0.075 4.091 4.170 -0.006 0.000 0.284 5 I C 0.320 176.415 176.117 -0.038 0.000 1.146 5 I CA 0.048 61.330 61.300 -0.030 0.000 1.425 5 I CB 0.515 38.511 38.000 -0.007 0.000 1.383 5 I HN -0.071 nan 8.210 nan 0.000 0.562 6 L N 7.927 129.107 121.223 -0.072 0.000 2.385 6 L HA 0.345 4.682 4.340 -0.006 0.000 0.281 6 L C -0.044 176.874 176.870 0.079 0.000 1.106 6 L CA 0.405 55.180 54.840 -0.108 0.000 0.856 6 L CB -0.037 41.855 42.059 -0.278 0.000 1.186 6 L HN 0.486 nan 8.230 nan 0.000 0.453 7 I N 4.595 125.285 120.570 0.200 0.000 2.447 7 I HA 0.365 4.531 4.170 -0.006 0.000 0.287 7 I C 0.336 176.625 176.117 0.287 0.000 1.023 7 I CA -0.743 60.678 61.300 0.201 0.000 1.083 7 I CB 2.098 40.162 38.000 0.106 0.000 1.245 7 I HN 0.482 nan 8.210 nan 0.000 0.434 8 R N 4.131 124.738 120.500 0.177 0.000 2.539 8 R HA 0.581 4.918 4.340 -0.006 0.000 0.275 8 R C -0.694 175.585 176.300 -0.035 0.000 1.077 8 R CA -0.190 55.889 56.100 -0.036 0.000 1.097 8 R CB 1.268 31.513 30.300 -0.093 0.000 1.018 8 R HN 0.842 nan 8.270 nan 0.000 0.483 9 c N -0.781 117.764 118.600 -0.092 0.000 3.086 9 c HA 0.454 5.020 4.570 -0.006 0.000 0.311 9 c C 0.664 174.713 174.090 -0.068 0.000 1.260 9 c CA -1.009 55.290 56.329 -0.049 0.000 1.426 9 c CB 2.306 44.808 42.510 -0.012 0.000 1.826 9 c HN 0.679 nan 8.230 nan 0.000 0.474 10 K N -0.181 120.193 120.400 -0.044 0.000 2.365 10 K HA 0.290 4.606 4.320 -0.006 0.000 0.195 10 K C 0.460 177.044 176.600 -0.027 0.000 1.079 10 K CA 0.848 57.110 56.287 -0.041 0.000 0.979 10 K CB 0.203 32.683 32.500 -0.034 0.000 0.929 10 K HN 0.928 nan 8.250 nan 0.000 0.523 11 Q N -0.900 118.890 119.800 -0.018 0.000 2.511 11 Q HA 0.407 4.743 4.340 -0.006 0.000 0.289 11 Q C -0.874 175.124 176.000 -0.003 0.000 1.021 11 Q CA -0.716 55.082 55.803 -0.010 0.000 0.785 11 Q CB 1.234 29.967 28.738 -0.008 0.000 1.472 11 Q HN -0.183 nan 8.270 nan 0.000 0.411 12 D N 1.137 121.537 120.400 0.000 0.000 2.182 12 D HA -0.154 4.482 4.640 -0.006 0.000 0.201 12 D C 1.800 178.103 176.300 0.006 0.000 0.986 12 D CA 2.189 56.192 54.000 0.005 0.000 0.847 12 D CB -0.035 40.769 40.800 0.005 0.000 0.942 12 D HN 0.656 nan 8.370 nan 0.000 0.467 13 S N 0.247 115.949 115.700 0.003 0.000 2.507 13 S HA -0.119 4.347 4.470 -0.006 0.000 0.235 13 S C 1.252 175.855 174.600 0.005 0.000 0.988 13 S CA 0.625 58.827 58.200 0.004 0.000 0.944 13 S CB -0.009 63.192 63.200 0.002 0.000 0.762 13 S HN 0.017 nan 8.310 nan 0.000 0.526 14 D N 1.017 121.420 120.400 0.005 0.000 2.312 14 D HA 0.107 4.744 4.640 -0.006 0.000 0.211 14 D C 0.527 176.836 176.300 0.015 0.000 0.964 14 D CA 0.236 54.241 54.000 0.007 0.000 0.877 14 D CB -0.329 40.473 40.800 0.003 0.000 0.924 14 D HN 0.434 nan 8.370 nan 0.000 0.515 15 c N 0.474 119.084 118.600 0.017 0.000 2.335 15 c HA 0.435 5.001 4.570 -0.006 0.000 0.363 15 c C 1.033 175.134 174.090 0.018 0.000 1.198 15 c CA -1.116 55.227 56.329 0.023 0.000 2.279 15 c CB 0.797 43.323 42.510 0.026 0.000 2.334 15 c HN 0.134 nan 8.230 nan 0.000 0.559 16 L N 1.769 123.004 121.223 0.020 0.000 2.476 16 L HA 0.346 4.683 4.340 -0.006 0.000 0.255 16 L C 1.008 177.886 176.870 0.013 0.000 1.218 16 L CA -0.236 54.613 54.840 0.015 0.000 0.819 16 L CB -0.007 42.061 42.059 0.015 0.000 1.119 16 L HN 0.848 nan 8.230 nan 0.000 0.485 17 A N 0.728 123.554 122.820 0.010 0.000 2.546 17 A HA 0.374 4.690 4.320 -0.006 0.000 0.243 17 A C 1.135 178.724 177.584 0.009 0.000 1.063 17 A CA 0.589 52.630 52.037 0.008 0.000 0.757 17 A CB -0.459 18.545 19.000 0.006 0.000 0.991 17 A HN 1.113 nan 8.150 nan 0.000 0.503 18 G N 0.520 109.325 108.800 0.008 0.000 2.176 18 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.253 18 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.253 18 G C 0.208 175.114 174.900 0.011 0.000 0.979 18 G CA 0.207 45.312 45.100 0.008 0.000 0.641 18 G HN 1.235 nan 8.290 nan 0.000 0.530 19 c N -0.109 118.500 118.600 0.013 0.000 2.529 19 c HA 0.919 5.485 4.570 -0.006 0.000 0.329 19 c C 0.630 174.731 174.090 0.018 0.000 1.194 19 c CA -0.259 56.081 56.329 0.018 0.000 1.779 19 c CB 1.554 44.078 42.510 0.023 0.000 2.322 19 c HN 1.150 nan 8.230 nan 0.000 0.500 20 V N -0.645 119.282 119.914 0.022 0.000 3.074 20 V HA 0.680 4.797 4.120 -0.006 0.000 0.314 20 V C -0.375 175.734 176.094 0.026 0.000 1.117 20 V CA -0.750 61.561 62.300 0.019 0.000 1.014 20 V CB 1.196 33.028 31.823 0.015 0.000 1.057 20 V HN 1.001 nan 8.190 nan 0.000 0.438 21 c N 2.990 121.601 118.600 0.019 0.000 2.349 21 c HA 0.767 5.333 4.570 -0.006 0.000 0.348 21 c C 1.146 175.246 174.090 0.017 0.000 1.223 21 c CA 0.525 56.864 56.329 0.017 0.000 1.746 21 c CB -1.249 41.261 42.510 0.000 0.000 2.360 21 c HN 1.334 nan 8.230 nan 0.000 0.533 22 G N 6.290 115.110 108.800 0.033 0.000 2.557 22 G HA2 0.452 4.409 3.960 -0.006 0.000 0.292 22 G HA3 0.452 4.409 3.960 -0.006 0.000 0.292 22 G C -1.491 173.421 174.900 0.021 0.000 1.237 22 G CA -0.601 44.520 45.100 0.034 0.000 0.978 22 G HN 0.510 nan 8.290 nan 0.000 0.498 23 P HA -0.061 nan 4.420 nan 0.000 0.222 23 P C 1.321 178.628 177.300 0.012 0.000 1.153 23 P CA 0.701 63.807 63.100 0.011 0.000 0.798 23 P CB 0.064 31.773 31.700 0.014 0.000 0.796 24 N N -0.031 118.697 118.700 0.047 0.000 2.609 24 N HA -0.031 4.706 4.740 -0.006 0.000 0.190 24 N C 1.337 176.824 175.510 -0.039 0.000 1.157 24 N CA 1.191 54.287 53.050 0.077 0.000 0.918 24 N CB -1.321 37.288 38.487 0.204 0.000 0.978 24 N HN 0.227 nan 8.380 nan 0.000 0.448 25 G N -1.387 107.349 108.800 -0.107 0.000 2.141 25 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.242 25 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.242 25 G C -0.380 174.240 174.900 -0.468 0.000 0.982 25 G CA 0.136 45.065 45.100 -0.284 0.000 0.662 25 G HN 0.372 nan 8.290 nan 0.000 0.527 26 F N -0.349 119.601 119.950 -0.000 0.000 2.577 26 F HA 0.585 5.112 4.527 -0.000 0.000 0.318 26 F C 1.177 176.977 175.800 -0.000 0.000 1.065 26 F CA -1.098 56.902 58.000 -0.000 0.000 0.929 26 F CB 1.421 40.421 39.000 -0.000 0.000 1.237 26 F HN 0.112 nan 8.300 nan 0.000 0.468 27 c N 1.965 120.689 118.600 0.206 0.000 2.653 27 c HA 0.607 5.174 4.570 -0.006 0.000 0.421 27 c C 0.820 174.969 174.090 0.098 0.000 1.334 27 c CA -0.119 56.278 56.329 0.113 0.000 1.885 27 c CB -0.973 41.588 42.510 0.086 0.000 2.645 27 c HN 0.936 nan 8.230 nan 0.000 0.601 28 G N 1.785 110.624 108.800 0.064 0.000 2.645 28 G HA2 0.541 4.498 3.960 -0.006 0.000 0.292 28 G HA3 0.541 4.498 3.960 -0.006 0.000 0.292 28 G C -1.169 173.749 174.900 0.029 0.000 1.415 28 G CA -0.365 44.762 45.100 0.045 0.000 0.785 28 G HN 0.657 nan 8.290 nan 0.000 0.483 29 S N 1.827 117.540 115.700 0.021 0.000 2.562 29 S HA 0.450 4.917 4.470 -0.006 0.000 0.281 29 S C -1.249 173.360 174.600 0.016 0.000 1.333 29 S CA -0.543 57.666 58.200 0.015 0.000 1.052 29 S CB 0.879 64.085 63.200 0.010 0.000 0.884 29 S HN 0.600 nan 8.310 nan 0.000 0.506 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P CA 0.000 63.107 63.100 0.012 0.000 0.800 30 P CB 0.000 31.706 31.700 0.010 0.000 0.726