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 1dd3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VT 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 T N 1.184 115.737 114.554 -0.002 0.000 2.746 2 T HA -0.060 4.290 4.350 0.000 0.000 0.267 2 T C 1.686 176.384 174.700 -0.002 0.000 1.039 2 T CA 2.203 64.302 62.100 -0.001 0.000 1.142 2 T CB -0.546 68.322 68.868 -0.001 0.000 0.866 2 T HN 0.669 nan 8.240 nan 0.000 0.444 3 I N 0.489 121.057 120.570 -0.004 0.000 2.286 3 I HA -0.123 4.047 4.170 0.000 0.000 0.248 3 I C 1.776 177.890 176.117 -0.005 0.000 1.115 3 I CA 1.579 62.876 61.300 -0.006 0.000 1.392 3 I CB -0.533 37.462 38.000 -0.008 0.000 1.065 3 I HN -0.017 nan 8.210 nan 0.000 0.418 4 D N 1.560 121.957 120.400 -0.004 0.000 2.144 4 D HA -0.160 4.480 4.640 0.000 0.000 0.199 4 D C 2.157 178.455 176.300 -0.003 0.000 0.984 4 D CA 1.181 55.179 54.000 -0.004 0.000 0.834 4 D CB -0.259 40.539 40.800 -0.003 0.000 0.955 4 D HN 0.499 nan 8.370 nan 0.000 0.465 5 E N 0.571 120.769 120.200 -0.002 0.000 2.110 5 E HA -0.096 4.254 4.350 0.000 0.000 0.193 5 E C 2.486 179.086 176.600 -0.001 0.000 0.988 5 E CA 0.332 56.731 56.400 -0.001 0.000 0.804 5 E CB -0.149 29.551 29.700 -0.000 0.000 0.745 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 I N 0.602 121.171 120.570 -0.002 0.000 2.233 6 I HA -0.220 3.950 4.170 0.000 0.000 0.243 6 I C 2.469 178.584 176.117 -0.003 0.000 1.093 6 I CA 0.700 61.999 61.300 -0.002 0.000 1.380 6 I CB -0.258 37.739 38.000 -0.004 0.000 1.067 6 I HN 0.005 nan 8.210 nan 0.000 0.413 7 I N 0.961 121.528 120.570 -0.005 0.000 2.118 7 I HA -0.326 3.844 4.170 0.000 0.000 0.241 7 I C 2.467 178.582 176.117 -0.003 0.000 1.070 7 I CA 1.759 63.056 61.300 -0.005 0.000 1.327 7 I CB -0.447 37.550 38.000 -0.006 0.000 1.034 7 I HN 0.236 nan 8.210 nan 0.000 0.405 8 E N 0.719 120.917 120.200 -0.003 0.000 2.171 8 E HA -0.252 4.099 4.350 0.000 0.000 0.197 8 E C 2.231 178.830 176.600 -0.001 0.000 0.997 8 E CA 1.332 57.731 56.400 -0.002 0.000 0.810 8 E CB -0.246 29.453 29.700 -0.001 0.000 0.738 8 E HN 0.573 nan 8.360 nan 0.000 0.467 9 A N 0.830 123.650 122.820 -0.001 0.000 1.929 9 A HA -0.114 4.206 4.320 0.000 0.000 0.216 9 A C 2.146 179.730 177.584 0.000 0.000 1.176 9 A CA 0.845 52.882 52.037 0.000 0.000 0.628 9 A CB -0.358 18.643 19.000 0.001 0.000 0.816 9 A HN 0.123 nan 8.150 nan 0.000 0.444 10 I N 0.436 121.005 120.570 -0.001 0.000 2.202 10 I HA -0.255 3.915 4.170 0.000 0.000 0.242 10 I C 2.429 178.545 176.117 -0.002 0.000 1.091 10 I CA 1.665 62.964 61.300 -0.002 0.000 1.368 10 I CB -0.473 37.525 38.000 -0.004 0.000 1.058 10 I HN 0.554 nan 8.210 nan 0.000 0.410 11 E N 1.094 121.293 120.200 -0.002 0.000 2.401 11 E HA -0.213 4.138 4.350 0.000 0.000 0.199 11 E C 1.753 178.352 176.600 -0.001 0.000 1.023 11 E CA 0.764 57.163 56.400 -0.002 0.000 0.859 11 E CB -0.238 29.461 29.700 -0.002 0.000 0.780 11 E HN 0.483 nan 8.360 nan 0.000 0.523 12 K N 0.556 120.956 120.400 -0.000 0.000 2.305 12 K HA 0.126 4.446 4.320 0.000 0.000 0.199 12 K C 0.759 177.360 176.600 0.001 0.000 1.047 12 K CA -0.044 56.243 56.287 0.000 0.000 0.976 12 K CB 0.123 32.623 32.500 0.001 0.000 0.765 12 K HN 0.119 nan 8.250 nan 0.000 0.474 13 L N 2.006 123.229 121.223 0.001 0.000 2.499 13 L HA -0.029 4.311 4.340 0.000 0.000 0.281 13 L C 1.040 177.911 176.870 0.001 0.000 1.234 13 L CA -0.031 54.810 54.840 0.002 0.000 0.839 13 L CB 0.165 42.225 42.059 0.002 0.000 1.104 13 L HN 0.241 nan 8.230 nan 0.000 0.500 14 T N -1.464 113.092 114.554 0.002 0.000 2.824 14 T HA 0.220 4.570 4.350 0.000 0.000 0.277 14 T C 1.195 175.896 174.700 0.002 0.000 0.975 14 T CA -0.951 61.150 62.100 0.002 0.000 0.966 14 T CB 1.306 70.175 68.868 0.002 0.000 1.054 14 T HN 0.260 nan 8.240 nan 0.000 0.533 15 V N 1.014 120.928 119.914 0.002 0.000 2.515 15 V HA -0.137 3.983 4.120 0.000 0.000 0.250 15 V C 2.934 179.030 176.094 0.002 0.000 1.058 15 V CA 2.090 64.391 62.300 0.002 0.000 1.064 15 V CB -1.141 30.683 31.823 0.001 0.000 0.675 15 V HN 0.990 nan 8.190 nan 0.000 0.461 16 S N -0.336 115.366 115.700 0.003 0.000 2.383 16 S HA -0.181 4.289 4.470 0.000 0.000 0.227 16 S C 1.914 176.516 174.600 0.004 0.000 1.026 16 S CA 1.382 59.584 58.200 0.004 0.000 0.981 16 S CB -0.196 63.006 63.200 0.003 0.000 0.818 16 S HN 0.702 nan 8.310 nan 0.000 0.472 17 E N 1.119 121.321 120.200 0.004 0.000 2.072 17 E HA -0.064 4.286 4.350 0.000 0.000 0.191 17 E C 2.096 178.699 176.600 0.006 0.000 0.985 17 E CA 0.620 57.023 56.400 0.005 0.000 0.801 17 E CB -0.206 29.497 29.700 0.004 0.000 0.750 17 E HN 0.244 nan 8.360 nan 0.000 0.452 18 L N 1.111 122.336 121.223 0.004 0.000 2.046 18 L HA -0.131 4.209 4.340 0.000 0.000 0.208 18 L C 2.236 179.109 176.870 0.005 0.000 1.077 18 L CA 2.082 56.924 54.840 0.004 0.000 0.747 18 L CB -0.980 41.080 42.059 0.001 0.000 0.896 18 L HN 0.080 nan 8.230 nan 0.000 0.432 19 A N -0.456 122.367 122.820 0.005 0.000 1.972 19 A HA -0.256 4.064 4.320 0.000 0.000 0.219 19 A C 2.246 179.836 177.584 0.010 0.000 1.169 19 A CA 1.729 53.770 52.037 0.007 0.000 0.635 19 A CB -0.504 18.499 19.000 0.006 0.000 0.810 19 A HN 0.659 nan 8.150 nan 0.000 0.446 20 E N -0.789 119.417 120.200 0.010 0.000 2.170 20 E HA -0.081 4.269 4.350 0.000 0.000 0.191 20 E C 1.867 178.477 176.600 0.017 0.000 0.981 20 E CA 0.720 57.128 56.400 0.013 0.000 0.830 20 E CB -0.109 29.598 29.700 0.011 0.000 0.775 20 E HN 0.484 nan 8.360 nan 0.000 0.470 21 L N 0.440 121.672 121.223 0.015 0.000 2.017 21 L HA -0.142 4.198 4.340 0.000 0.000 0.208 21 L C 2.161 179.044 176.870 0.022 0.000 1.073 21 L CA 1.330 56.180 54.840 0.018 0.000 0.745 21 L CB -0.324 41.741 42.059 0.011 0.000 0.894 21 L HN 0.004 nan 8.230 nan 0.000 0.432 22 V N 0.532 120.456 119.914 0.016 0.000 2.358 22 V HA -0.297 3.823 4.120 0.000 0.000 0.246 22 V C 2.612 178.722 176.094 0.027 0.000 1.047 22 V CA 2.131 64.441 62.300 0.016 0.000 1.035 22 V CB -0.873 30.955 31.823 0.009 0.000 0.658 22 V HN 0.674 nan 8.190 nan 0.000 0.452 23 K N 0.817 121.233 120.400 0.026 0.000 2.002 23 K HA -0.204 4.116 4.320 0.000 0.000 0.209 23 K C 2.072 178.698 176.600 0.044 0.000 1.048 23 K CA 1.709 58.014 56.287 0.030 0.000 0.930 23 K CB -0.496 32.017 32.500 0.022 0.000 0.714 23 K HN 0.274 nan 8.250 nan 0.000 0.438 24 K N 0.890 121.316 120.400 0.043 0.000 2.020 24 K HA -0.134 4.186 4.320 0.000 0.000 0.212 24 K C 2.275 178.934 176.600 0.098 0.000 1.050 24 K CA 1.988 58.309 56.287 0.056 0.000 0.929 24 K CB -0.452 32.077 32.500 0.047 0.000 0.714 24 K HN 0.157 nan 8.250 nan 0.000 0.443 25 L N 1.118 122.406 121.223 0.108 0.000 2.012 25 L HA -0.235 4.105 4.340 0.000 0.000 0.210 25 L C 2.377 179.392 176.870 0.243 0.000 1.073 25 L CA 1.501 56.446 54.840 0.175 0.000 0.748 25 L CB -0.356 41.741 42.059 0.063 0.000 0.891 25 L HN 0.287 nan 8.230 nan 0.000 0.431 26 E N -0.626 119.653 120.200 0.132 0.000 2.150 26 E HA -0.233 4.117 4.350 0.000 0.000 0.193 26 E C 1.683 178.360 176.600 0.128 0.000 0.985 26 E CA 0.968 57.442 56.400 0.124 0.000 0.814 26 E CB -0.016 29.723 29.700 0.064 0.000 0.752 26 E HN 0.398 nan 8.360 nan 0.000 0.466 27 D N 1.150 121.608 120.400 0.097 0.000 2.097 27 D HA -0.152 4.488 4.640 0.000 0.000 0.197 27 D C 1.722 178.044 176.300 0.037 0.000 0.984 27 D CA 1.032 55.066 54.000 0.056 0.000 0.826 27 D CB 0.028 40.850 40.800 0.037 0.000 0.973 27 D HN -0.048 nan 8.370 nan 0.000 0.460 28 K N -1.095 119.336 120.400 0.052 0.000 2.515 28 K HA -0.082 4.238 4.320 0.000 0.000 0.196 28 K C 0.263 176.625 176.600 -0.397 0.000 1.038 28 K CA 0.429 56.644 56.287 -0.120 0.000 0.967 28 K CB -0.017 32.425 32.500 -0.097 0.000 0.780 28 K HN 0.118 nan 8.250 nan 0.000 0.483 29 F N -0.054 119.896 119.950 -0.000 0.000 2.805 29 F HA 0.279 4.806 4.527 -0.000 0.000 0.317 29 F C 0.732 176.532 175.800 -0.000 0.000 1.146 29 F CA -0.205 57.794 58.000 -0.000 0.000 1.265 29 F CB 1.094 40.094 39.000 -0.000 0.000 0.992 29 F HN 0.040 nan 8.300 nan 0.000 0.511 30 G N 1.493 110.329 108.800 0.059 0.000 2.366 30 G HA2 -0.250 3.710 3.960 0.000 0.000 0.299 30 G HA3 -0.250 3.710 3.960 0.000 0.000 0.299 30 G C -0.041 174.898 174.900 0.064 0.000 1.020 30 G CA 0.117 45.243 45.100 0.044 0.000 1.026 30 G HN 0.222 nan 8.290 nan 0.000 0.512 31 V N 0.177 120.137 119.914 0.077 0.000 2.649 31 V HA 0.846 4.966 4.120 0.000 0.000 0.292 31 V C 1.015 177.132 176.094 0.039 0.000 1.055 31 V CA 1.039 63.377 62.300 0.062 0.000 1.023 31 V CB 1.258 33.122 31.823 0.068 0.000 0.992 31 V HN 1.019 nan 8.190 nan 0.000 0.480 32 T N 0.000 114.572 114.554 0.030 0.000 0.000 32 T HA 0.000 4.350 4.350 0.000 0.000 0.000 32 T CA 0.000 62.112 62.100 0.021 0.000 0.000 32 T CB 0.000 68.878 68.868 0.017 0.000 0.000 32 T HN 0.000 nan 8.240 nan 0.000 0.000