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 1vqp_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.065 176.117 -0.087 0.000 1.063 12 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 12 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 13 P HA 0.006 nan 4.420 nan 0.000 0.263 13 P C 0.832 178.026 177.300 -0.176 0.000 1.168 13 P CA 0.522 63.555 63.100 -0.111 0.000 0.759 13 P CB 0.803 32.383 31.700 -0.199 0.000 0.782 14 E N 1.590 121.774 120.200 -0.026 0.000 2.208 14 E HA -0.118 4.232 4.350 0.000 0.000 0.193 14 E C 1.535 178.139 176.600 0.007 0.000 0.988 14 E CA 0.675 57.070 56.400 -0.008 0.000 0.828 14 E CB -0.154 29.578 29.700 0.054 0.000 0.763 14 E HN 0.713 nan 8.360 nan 0.000 0.478 15 W N 1.377 122.677 121.300 -0.000 0.000 2.519 15 W HA -0.011 4.649 4.660 -0.000 0.000 0.266 15 W C 1.052 177.571 176.519 -0.000 0.000 1.253 15 W CA 0.385 57.730 57.345 -0.000 0.000 1.274 15 W CB -0.332 29.128 29.460 -0.000 0.000 1.114 15 W HN -0.111 nan 8.180 nan 0.000 0.596 16 K N 0.777 120.608 120.400 -0.948 0.000 2.228 16 K HA -0.073 4.247 4.320 0.000 0.000 0.202 16 K C 2.288 178.670 176.600 -0.363 0.000 1.051 16 K CA 1.215 56.968 56.287 -0.891 0.000 0.960 16 K CB -0.114 31.792 32.500 -0.990 0.000 0.743 16 K HN 0.232 nan 8.250 nan 0.000 0.458 17 Q N 0.758 120.408 119.800 -0.250 0.000 2.062 17 Q HA -0.114 4.226 4.340 0.000 0.000 0.196 17 Q C 1.734 177.694 176.000 -0.067 0.000 0.967 17 Q CA 1.124 56.849 55.803 -0.130 0.000 0.832 17 Q CB 0.105 28.787 28.738 -0.094 0.000 0.899 17 Q HN 0.333 nan 8.270 nan 0.000 0.442 18 E N 0.614 120.798 120.200 -0.028 0.000 2.153 18 E HA -0.226 4.124 4.350 0.000 0.000 0.194 18 E C 1.780 178.395 176.600 0.025 0.000 0.988 18 E CA 0.957 57.368 56.400 0.018 0.000 0.811 18 E CB 0.106 29.844 29.700 0.063 0.000 0.746 18 E HN 0.227 nan 8.360 nan 0.000 0.466 19 E N 0.588 120.800 120.200 0.020 0.000 2.015 19 E HA -0.139 4.211 4.350 0.000 0.000 0.191 19 E C 2.038 178.639 176.600 0.000 0.000 0.991 19 E CA 1.006 57.427 56.400 0.036 0.000 0.802 19 E CB -0.135 29.597 29.700 0.054 0.000 0.759 19 E HN -0.004 nan 8.360 nan 0.000 0.447 20 V N 1.933 121.825 119.914 -0.038 0.000 2.370 20 V HA -0.305 3.815 4.120 0.000 0.000 0.252 20 V C 1.739 177.822 176.094 -0.018 0.000 1.068 20 V CA 2.287 64.566 62.300 -0.035 0.000 1.061 20 V CB -0.640 31.149 31.823 -0.057 0.000 0.656 20 V HN 0.342 nan 8.190 nan 0.000 0.455 21 D N 0.171 120.562 120.400 -0.015 0.000 2.149 21 D HA -0.057 4.583 4.640 0.000 0.000 0.201 21 D C 2.257 178.559 176.300 0.003 0.000 0.972 21 D CA 1.498 55.494 54.000 -0.007 0.000 0.835 21 D CB -0.205 40.592 40.800 -0.005 0.000 0.966 21 D HN 0.473 nan 8.370 nan 0.000 0.476 22 A N 1.098 123.925 122.820 0.011 0.000 1.902 22 A HA -0.122 4.198 4.320 0.000 0.000 0.217 22 A C 2.361 179.954 177.584 0.015 0.000 1.181 22 A CA 0.823 52.871 52.037 0.018 0.000 0.623 22 A CB -0.660 18.359 19.000 0.032 0.000 0.818 22 A HN 0.149 nan 8.150 nan 0.000 0.443 23 I N -0.457 120.121 120.570 0.013 0.000 2.202 23 I HA -0.193 3.977 4.170 0.000 0.000 0.242 23 I C 2.258 178.378 176.117 0.006 0.000 1.091 23 I CA 1.088 62.395 61.300 0.011 0.000 1.368 23 I CB -0.359 37.646 38.000 0.009 0.000 1.058 23 I HN 0.129 nan 8.210 nan 0.000 0.410 24 V N 0.702 120.617 119.914 0.001 0.000 2.568 24 V HA -0.282 3.838 4.120 0.000 0.000 0.253 24 V C 2.389 178.484 176.094 0.001 0.000 1.072 24 V CA 1.854 64.153 62.300 -0.001 0.000 1.084 24 V CB -0.687 31.133 31.823 -0.005 0.000 0.676 24 V HN 0.476 nan 8.190 nan 0.000 0.469 25 E N -0.623 119.580 120.200 0.004 0.000 2.208 25 E HA -0.133 4.217 4.350 0.000 0.000 0.193 25 E C 2.220 178.823 176.600 0.005 0.000 0.988 25 E CA 0.867 57.270 56.400 0.005 0.000 0.828 25 E CB 0.014 29.718 29.700 0.007 0.000 0.763 25 E HN 0.563 nan 8.360 nan 0.000 0.478 26 M N -0.166 119.438 119.600 0.007 0.000 2.325 26 M HA 0.011 4.491 4.480 0.000 0.000 0.265 26 M C 2.114 178.417 176.300 0.005 0.000 1.094 26 M CA 0.762 56.066 55.300 0.007 0.000 1.161 26 M CB 0.094 32.699 32.600 0.009 0.000 1.358 26 M HN 0.134 nan 8.290 nan 0.000 0.446 27 I N -0.006 120.567 120.570 0.004 0.000 2.394 27 I HA -0.250 3.920 4.170 0.000 0.000 0.251 27 I C 2.253 178.371 176.117 0.002 0.000 1.136 27 I CA 1.244 62.546 61.300 0.003 0.000 1.425 27 I CB -0.395 37.606 38.000 0.002 0.000 1.079 27 I HN 0.380 nan 8.210 nan 0.000 0.425 28 E N 0.796 120.997 120.200 0.002 0.000 2.106 28 E HA -0.117 4.233 4.350 0.000 0.000 0.192 28 E C 1.201 177.802 176.600 0.002 0.000 0.984 28 E CA 0.888 57.288 56.400 0.001 0.000 0.806 28 E CB 0.258 29.959 29.700 0.001 0.000 0.750 28 E HN 0.540 nan 8.360 nan 0.000 0.458 64 N N 0.242 118.958 118.700 0.027 0.000 2.060 64 N HA -0.258 4.482 4.740 0.000 0.000 0.195 64 N C 1.481 176.996 175.510 0.008 0.000 1.028 64 N CA 2.322 55.381 53.050 0.016 0.000 0.861 64 N CB -0.059 38.437 38.487 0.014 0.000 1.029 64 N HN 0.674 nan 8.380 nan 0.000 0.428 65 T N 0.278 114.836 114.554 0.006 0.000 2.759 65 T HA -0.103 4.247 4.350 0.000 0.000 0.269 65 T C 1.967 176.656 174.700 -0.018 0.000 1.042 65 T CA 0.878 62.973 62.100 -0.007 0.000 1.140 65 T CB -0.586 68.275 68.868 -0.011 0.000 0.864 65 T HN 0.159 nan 8.240 nan 0.000 0.455 66 L N 0.203 121.416 121.223 -0.016 0.000 2.109 66 L HA 0.092 4.432 4.340 0.000 0.000 0.207 66 L C 2.834 179.696 176.870 -0.014 0.000 1.086 66 L CA 0.901 55.724 54.840 -0.028 0.000 0.760 66 L CB -0.686 41.359 42.059 -0.023 0.000 0.910 66 L HN 0.256 nan 8.230 nan 0.000 0.437 67 L N -0.219 121.003 121.223 -0.001 0.000 1.994 67 L HA -0.210 4.130 4.340 0.000 0.000 0.208 67 L C 2.569 179.436 176.870 -0.004 0.000 1.071 67 L CA 1.458 56.299 54.840 0.001 0.000 0.745 67 L CB -0.620 41.443 42.059 0.007 0.000 0.892 67 L HN 0.279 nan 8.230 nan 0.000 0.431 68 E N -0.083 120.113 120.200 -0.006 0.000 2.049 68 E HA -0.298 4.052 4.350 0.000 0.000 0.198 68 E C 2.222 178.815 176.600 -0.013 0.000 1.007 68 E CA 1.370 57.765 56.400 -0.008 0.000 0.809 68 E CB -0.153 29.543 29.700 -0.008 0.000 0.749 68 E HN 0.205 nan 8.360 nan 0.000 0.450 69 R N 0.974 121.462 120.500 -0.019 0.000 2.112 69 R HA -0.224 4.116 4.340 0.000 0.000 0.242 69 R C 2.095 178.382 176.300 -0.022 0.000 1.137 69 R CA 1.972 58.056 56.100 -0.026 0.000 0.944 69 R CB -0.797 29.480 30.300 -0.039 0.000 0.857 69 R HN 0.215 nan 8.270 nan 0.000 0.435 70 A N 0.165 122.974 122.820 -0.019 0.000 1.877 70 A HA -0.111 4.209 4.320 0.000 0.000 0.216 70 A C 2.317 179.895 177.584 -0.010 0.000 1.186 70 A CA 1.668 53.697 52.037 -0.014 0.000 0.620 70 A CB -0.697 18.297 19.000 -0.009 0.000 0.822 70 A HN 0.361 nan 8.150 nan 0.000 0.443 71 L N -0.394 120.825 121.223 -0.008 0.000 2.079 71 L HA -0.200 4.140 4.340 0.000 0.000 0.210 71 L C 1.819 178.684 176.870 -0.007 0.000 1.081 71 L CA 1.445 56.282 54.840 -0.006 0.000 0.752 71 L CB -0.702 41.354 42.059 -0.004 0.000 0.896 71 L HN 0.369 nan 8.230 nan 0.000 0.433 72 D N -0.211 120.183 120.400 -0.009 0.000 2.350 72 D HA -0.063 4.577 4.640 0.000 0.000 0.216 72 D C 0.469 176.763 176.300 -0.010 0.000 0.968 72 D CA 0.805 54.799 54.000 -0.010 0.000 0.894 72 D CB 0.091 40.883 40.800 -0.012 0.000 0.909 72 D HN 0.404 nan 8.370 nan 0.000 0.520 73 D N 0.000 120.393 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000