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 3e1d_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 1.437 121.848 120.400 0.018 0.000 2.365 2 K HA 0.325 4.645 4.320 0.000 0.000 0.199 2 K C 0.143 176.756 176.600 0.021 0.000 1.045 2 K CA 0.875 57.171 56.287 0.015 0.000 0.962 2 K CB 0.238 32.744 32.500 0.010 0.000 0.759 2 K HN 0.264 nan 8.250 nan 0.000 0.469 3 V N 1.956 121.887 119.914 0.030 0.000 5.949 3 V HA -0.280 3.840 4.120 0.000 0.000 0.287 3 V C 0.939 177.050 176.094 0.029 0.000 0.603 3 V CA 0.882 63.205 62.300 0.038 0.000 0.608 3 V CB -1.866 30.000 31.823 0.071 0.000 0.259 3 V HN 0.438 nan 8.190 nan 0.000 0.742 4 R N 0.756 121.268 120.500 0.019 0.000 2.417 4 R HA 0.001 4.341 4.340 0.000 0.000 0.220 4 R C 1.507 177.816 176.300 0.015 0.000 1.128 4 R CA 0.893 57.002 56.100 0.015 0.000 1.048 4 R CB -0.009 30.298 30.300 0.011 0.000 0.835 4 R HN 0.923 nan 8.270 nan 0.000 0.483 5 A N 1.017 123.848 122.820 0.019 0.000 3.029 5 A HA 0.031 4.351 4.320 0.000 0.000 0.251 5 A C 1.083 178.680 177.584 0.020 0.000 1.749 5 A CA 0.233 52.280 52.037 0.017 0.000 1.386 5 A CB -0.362 18.647 19.000 0.016 0.000 1.043 5 A HN 0.394 nan 8.150 nan 0.000 0.638 6 S N -0.474 115.237 115.700 0.017 0.000 2.805 6 S HA 0.156 4.626 4.470 0.000 0.000 0.230 6 S C 0.414 175.024 174.600 0.015 0.000 0.968 6 S CA 0.491 58.701 58.200 0.017 0.000 0.976 6 S CB -0.760 62.447 63.200 0.012 0.000 0.787 6 S HN 0.768 nan 8.310 nan 0.000 0.533 7 V N 0.248 120.171 119.914 0.015 0.000 3.001 7 V HA 0.596 4.716 4.120 0.000 0.000 0.314 7 V C -0.908 175.193 176.094 0.011 0.000 1.099 7 V CA -0.967 61.340 62.300 0.011 0.000 0.989 7 V CB 1.595 33.422 31.823 0.007 0.000 1.040 7 V HN 0.602 nan 8.190 nan 0.000 0.434 8 K N 2.066 122.472 120.400 0.009 0.000 5.248 8 K HA -0.204 4.116 4.320 0.000 0.000 0.573 8 K C 0.361 176.970 176.600 0.014 0.000 2.577 8 K CA 0.829 57.121 56.287 0.009 0.000 2.028 8 K CB -0.287 32.215 32.500 0.004 0.000 2.551 8 K HN 0.847 nan 8.250 nan 0.000 0.155 9 K N 1.721 122.128 120.400 0.013 0.000 2.062 9 K HA -0.045 4.275 4.320 0.000 0.000 0.205 9 K C 1.403 178.015 176.600 0.020 0.000 1.051 9 K CA 1.676 57.973 56.287 0.017 0.000 0.941 9 K CB -0.070 32.438 32.500 0.013 0.000 0.719 9 K HN 0.500 nan 8.250 nan 0.000 0.440 10 L N -0.449 120.780 121.223 0.010 0.000 5.203 10 L HA -0.306 4.034 4.340 0.000 0.000 0.456 10 L C -0.002 176.866 176.870 -0.003 0.000 1.035 10 L CA 1.931 56.770 54.840 -0.000 0.000 0.921 10 L CB -2.123 39.932 42.059 -0.007 0.000 1.619 10 L HN 0.474 nan 8.230 nan 0.000 0.823 11 C N -0.208 119.102 119.300 0.016 0.000 2.358 11 C HA 0.513 4.973 4.460 0.000 0.000 0.342 11 C C 2.204 177.205 174.990 0.018 0.000 1.234 11 C CA -0.757 58.272 59.018 0.020 0.000 1.969 11 C CB 1.005 28.786 27.740 0.069 0.000 2.346 11 C HN 0.423 nan 8.230 nan 0.000 0.525 12 R N 3.404 123.911 120.500 0.012 0.000 2.096 12 R HA -0.126 4.214 4.340 0.000 0.000 0.229 12 R C 1.120 177.430 176.300 0.016 0.000 1.134 12 R CA 2.278 58.385 56.100 0.011 0.000 0.917 12 R CB -1.277 29.027 30.300 0.007 0.000 0.832 12 R HN 0.966 nan 8.270 nan 0.000 0.430 13 N N 0.315 119.028 118.700 0.021 0.000 2.623 13 N HA 0.039 4.779 4.740 0.000 0.000 0.263 13 N C -0.089 175.436 175.510 0.025 0.000 1.218 13 N CA -0.203 52.860 53.050 0.021 0.000 0.949 13 N CB -0.197 38.301 38.487 0.020 0.000 1.270 13 N HN 0.069 nan 8.380 nan 0.000 0.507 14 C N 0.660 119.976 119.300 0.026 0.000 2.649 14 C HA 0.413 4.873 4.460 0.000 0.000 0.377 14 C C 0.150 175.153 174.990 0.021 0.000 1.321 14 C CA -0.186 58.852 59.018 0.033 0.000 2.368 14 C CB -0.172 27.588 27.740 0.033 0.000 2.597 14 C HN 0.754 nan 8.230 nan 0.000 0.678 15 K N 3.041 123.452 120.400 0.019 0.000 2.575 15 K HA 0.474 4.794 4.320 0.000 0.000 0.255 15 K C -0.729 175.873 176.600 0.002 0.000 0.953 15 K CA -0.548 55.743 56.287 0.007 0.000 0.840 15 K CB 1.046 33.547 32.500 0.001 0.000 1.303 15 K HN 0.549 nan 8.250 nan 0.000 0.438 16 I N 3.753 124.323 120.570 0.000 0.000 4.403 16 I HA 0.121 4.291 4.170 0.000 0.000 0.331 16 I C -0.629 175.486 176.117 -0.003 0.000 1.327 16 I CA -0.010 61.291 61.300 0.002 0.000 1.175 16 I CB 1.367 39.371 38.000 0.006 0.000 1.165 16 I HN 0.522 nan 8.210 nan 0.000 0.413 17 V N 2.761 122.671 119.914 -0.007 0.000 5.767 17 V HA -0.315 3.805 4.120 0.000 0.000 0.141 17 V C 1.759 177.849 176.094 -0.007 0.000 0.729 17 V CA 1.223 63.517 62.300 -0.009 0.000 0.497 17 V CB -1.816 29.998 31.823 -0.016 0.000 0.230 17 V HN 0.547 nan 8.190 nan 0.000 0.365 18 K N 3.659 124.057 120.400 -0.004 0.000 2.442 18 K HA -0.154 4.166 4.320 0.000 0.000 0.198 18 K C 1.933 178.531 176.600 -0.003 0.000 1.044 18 K CA 1.793 58.079 56.287 -0.003 0.000 0.948 18 K CB -0.058 32.441 32.500 -0.001 0.000 0.762 18 K HN 0.825 nan 8.250 nan 0.000 0.472 19 R N -0.236 120.262 120.500 -0.004 0.000 2.080 19 R HA -0.102 4.238 4.340 0.000 0.000 0.236 19 R C 0.794 177.092 176.300 -0.004 0.000 1.137 19 R CA 1.786 57.884 56.100 -0.004 0.000 0.943 19 R CB -1.078 29.219 30.300 -0.005 0.000 0.846 19 R HN 0.107 nan 8.270 nan 0.000 0.431 20 D N 0.485 120.882 120.400 -0.005 0.000 2.688 20 D HA 0.160 4.800 4.640 0.000 0.000 0.228 20 D C 0.671 176.969 176.300 -0.003 0.000 1.116 20 D CA 0.922 54.919 54.000 -0.005 0.000 1.023 20 D CB -0.009 40.787 40.800 -0.006 0.000 1.100 20 D HN 0.539 nan 8.370 nan 0.000 0.487 21 G N 0.671 109.470 108.800 -0.002 0.000 2.257 21 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 21 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 21 G C 0.538 175.437 174.900 -0.001 0.000 0.984 21 G CA 0.914 46.013 45.100 -0.001 0.000 0.626 21 G HN 0.909 nan 8.290 nan 0.000 0.540 22 V N -1.632 118.281 119.914 -0.001 0.000 3.119 22 V HA 0.882 5.002 4.120 0.000 0.000 0.311 22 V C 0.362 176.456 176.094 -0.000 0.000 1.259 22 V CA -1.141 61.159 62.300 0.000 0.000 1.067 22 V CB 1.884 33.707 31.823 0.001 0.000 1.123 22 V HN 0.849 nan 8.190 nan 0.000 0.463 23 I N 0.622 121.193 120.570 0.002 0.000 2.377 23 I HA 0.768 4.938 4.170 0.000 0.000 0.293 23 I C -0.409 175.711 176.117 0.004 0.000 0.987 23 I CA -0.553 60.749 61.300 0.002 0.000 1.185 23 I CB 1.303 39.305 38.000 0.005 0.000 1.341 23 I HN 1.078 nan 8.210 nan 0.000 0.455 24 R N 5.489 125.989 120.500 0.001 0.000 2.538 24 R HA 0.625 4.965 4.340 0.000 0.000 0.292 24 R C -1.205 175.096 176.300 0.000 0.000 1.008 24 R CA -0.754 55.346 56.100 0.001 0.000 0.896 24 R CB 1.984 32.278 30.300 -0.011 0.000 1.187 24 R HN 0.594 nan 8.270 nan 0.000 0.440 25 V N 2.971 122.900 119.914 0.025 0.000 2.508 25 V HA 0.516 4.636 4.120 0.000 0.000 0.281 25 V C 0.209 176.315 176.094 0.021 0.000 1.041 25 V CA -0.158 62.174 62.300 0.054 0.000 1.016 25 V CB -0.096 31.794 31.823 0.113 0.000 0.984 25 V HN 0.784 nan 8.190 nan 0.000 0.478 26 I N 3.508 124.077 120.570 -0.001 0.000 2.994 26 I HA 0.846 5.016 4.170 0.000 0.000 0.306 26 I C 0.116 176.260 176.117 0.045 0.000 1.195 26 I CA -0.756 60.489 61.300 -0.091 0.000 1.001 26 I CB 1.671 39.557 38.000 -0.190 0.000 1.244 26 I HN 0.873 nan 8.210 nan 0.000 0.437 27 C N 1.355 120.716 119.300 0.101 0.000 2.423 27 C HA 0.648 5.108 4.460 0.000 0.000 0.378 27 C C 1.610 176.629 174.990 0.048 0.000 1.244 27 C CA -0.013 59.065 59.018 0.099 0.000 1.978 27 C CB 1.324 29.163 27.740 0.165 0.000 2.252 27 C HN 0.905 nan 8.230 nan 0.000 0.526 28 S N 0.641 116.364 115.700 0.039 0.000 2.377 28 S HA 0.037 4.507 4.470 0.000 0.000 0.223 28 S C 2.042 176.659 174.600 0.029 0.000 1.030 28 S CA 1.219 59.433 58.200 0.024 0.000 0.970 28 S CB -0.525 62.685 63.200 0.017 0.000 0.830 28 S HN 1.078 nan 8.310 nan 0.000 0.473 29 A N 0.632 123.475 122.820 0.039 0.000 2.014 29 A HA 0.100 4.420 4.320 0.000 0.000 0.218 29 A C 1.161 178.772 177.584 0.046 0.000 1.163 29 A CA 0.877 52.936 52.037 0.036 0.000 0.652 29 A CB -0.035 18.983 19.000 0.030 0.000 0.808 29 A HN 0.461 nan 8.150 nan 0.000 0.449 30 E N -0.909 119.338 120.200 0.078 0.000 3.428 30 E HA 0.164 4.514 4.350 0.000 0.000 0.286 30 E C -2.398 174.285 176.600 0.139 0.000 1.204 30 E CA -1.114 55.350 56.400 0.106 0.000 1.015 30 E CB 0.995 30.762 29.700 0.111 0.000 1.370 30 E HN 0.176 nan 8.360 nan 0.000 0.391 31 P HA -0.145 nan 4.420 nan 0.000 0.242 31 P C 1.193 178.393 177.300 -0.166 0.000 1.197 31 P CA 0.230 63.248 63.100 -0.138 0.000 0.765 31 P CB 0.192 31.841 31.700 -0.084 0.000 0.936 32 K N 1.901 122.277 120.400 -0.040 0.000 2.097 32 K HA -0.216 4.104 4.320 0.000 0.000 0.214 32 K C 1.614 178.211 176.600 -0.005 0.000 1.052 32 K CA 1.772 58.059 56.287 0.000 0.000 0.932 32 K CB -0.887 31.647 32.500 0.056 0.000 0.716 32 K HN 0.401 nan 8.250 nan 0.000 0.455 33 H N 0.562 119.632 119.070 -0.000 0.000 2.572 33 H HA 0.050 4.606 4.556 -0.000 0.000 0.278 33 H C 0.734 176.062 175.328 -0.000 0.000 1.050 33 H CA 0.647 56.695 56.048 -0.000 0.000 1.168 33 H CB -0.439 29.323 29.762 -0.000 0.000 1.316 33 H HN 0.280 nan 8.280 nan 0.000 0.610 34 K N 1.620 121.882 120.400 -0.230 0.000 2.738 34 K HA -0.230 4.090 4.320 0.000 0.000 0.204 34 K C -0.226 176.347 176.600 -0.046 0.000 0.978 34 K CA 0.987 57.188 56.287 -0.144 0.000 0.960 34 K CB -0.496 31.919 32.500 -0.141 0.000 0.791 34 K HN 0.502 nan 8.250 nan 0.000 0.481 35 Q N -1.410 118.389 119.800 -0.002 0.000 2.494 35 Q HA -0.201 4.139 4.340 0.000 0.000 0.266 35 Q C 0.196 176.198 176.000 0.004 0.000 1.053 35 Q CA 0.833 56.645 55.803 0.015 0.000 1.029 35 Q CB -1.418 27.334 28.738 0.023 0.000 1.423 35 Q HN 0.334 nan 8.270 nan 0.000 0.516 36 R N 1.592 122.091 120.500 -0.002 0.000 2.437 36 R HA -0.136 4.204 4.340 0.000 0.000 0.210 36 R C 1.778 178.078 176.300 0.001 0.000 1.240 36 R CA 1.314 57.412 56.100 -0.003 0.000 1.210 36 R CB -0.262 30.035 30.300 -0.006 0.000 0.843 36 R HN 0.412 nan 8.270 nan 0.000 0.485 37 Q N -0.185 119.617 119.800 0.005 0.000 1.978 37 Q HA -0.141 4.199 4.340 0.000 0.000 0.211 37 Q C 0.817 176.819 176.000 0.003 0.000 1.013 37 Q CA 2.046 57.852 55.803 0.005 0.000 0.869 37 Q CB -0.657 28.085 28.738 0.007 0.000 0.953 37 Q HN 0.452 nan 8.270 nan 0.000 0.415 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000