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 2xg0_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.587 176.600 -0.022 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.503 32.500 0.004 0.000 1.064 3 V N 4.062 123.954 119.914 -0.036 0.000 2.673 3 V HA 0.196 4.316 4.120 -0.000 0.000 0.303 3 V C 0.679 176.745 176.094 -0.046 0.000 1.046 3 V CA 0.608 62.873 62.300 -0.058 0.000 1.126 3 V CB -0.091 31.697 31.823 -0.058 0.000 0.934 3 V HN 0.679 nan 8.190 nan 0.000 0.487 4 R N 3.731 124.198 120.500 -0.055 0.000 3.034 4 R HA 0.809 5.149 4.340 -0.000 0.000 0.264 4 R C -0.270 176.002 176.300 -0.047 0.000 1.030 4 R CA -0.331 55.743 56.100 -0.042 0.000 0.903 4 R CB 1.290 31.570 30.300 -0.033 0.000 1.414 4 R HN 0.456 nan 8.270 nan 0.000 0.429 5 A N -0.083 122.715 122.820 -0.036 0.000 2.571 5 A HA 0.330 4.650 4.320 -0.000 0.000 0.274 5 A C 0.132 177.698 177.584 -0.029 0.000 1.196 5 A CA 0.239 52.256 52.037 -0.034 0.000 0.957 5 A CB 0.529 19.514 19.000 -0.027 0.000 1.150 5 A HN 0.426 nan 8.150 nan 0.000 0.539 6 S N 0.944 116.626 115.700 -0.030 0.000 2.317 6 S HA 0.414 4.884 4.470 -0.000 0.000 0.144 6 S C -0.428 174.155 174.600 -0.029 0.000 1.660 6 S CA -0.116 58.069 58.200 -0.026 0.000 1.273 6 S CB -0.274 62.913 63.200 -0.022 0.000 1.330 6 S HN 0.859 nan 8.310 nan 0.000 0.395 7 V N 1.944 121.839 119.914 -0.032 0.000 2.649 7 V HA 0.744 4.864 4.120 -0.000 0.000 0.292 7 V C -0.137 175.940 176.094 -0.027 0.000 1.055 7 V CA -0.323 61.957 62.300 -0.032 0.000 1.023 7 V CB 0.865 32.669 31.823 -0.033 0.000 0.992 7 V HN 0.660 nan 8.190 nan 0.000 0.480 8 K N 2.663 123.043 120.400 -0.034 0.000 2.234 8 K HA 0.636 4.956 4.320 -0.000 0.000 0.263 8 K C -0.989 175.583 176.600 -0.047 0.000 1.006 8 K CA -1.124 55.143 56.287 -0.034 0.000 0.854 8 K CB 1.575 34.053 32.500 -0.037 0.000 1.497 8 K HN 0.616 nan 8.250 nan 0.000 0.417 9 R N 0.771 121.241 120.500 -0.050 0.000 2.346 9 R HA 0.408 4.748 4.340 -0.000 0.000 0.311 9 R C 0.432 176.666 176.300 -0.110 0.000 0.983 9 R CA -0.214 55.847 56.100 -0.065 0.000 0.880 9 R CB 0.672 30.950 30.300 -0.036 0.000 1.100 9 R HN 0.475 nan 8.270 nan 0.000 0.453 10 I N 1.306 121.752 120.570 -0.207 0.000 2.883 10 I HA -0.155 4.015 4.170 -0.000 0.000 0.230 10 I C 1.838 177.848 176.117 -0.179 0.000 1.052 10 I CA 0.509 61.628 61.300 -0.301 0.000 1.434 10 I CB -0.310 37.223 38.000 -0.779 0.000 1.269 10 I HN 0.712 nan 8.210 nan 0.000 0.436 11 C N 1.168 120.378 119.300 -0.151 0.000 6.329 11 C HA 0.072 4.532 4.460 -0.000 0.000 0.194 11 C C 1.445 176.448 174.990 0.021 0.000 2.262 11 C CA 0.994 60.035 59.018 0.038 0.000 1.794 11 C CB -0.887 26.984 27.740 0.218 0.000 1.954 11 C HN 0.736 nan 8.230 nan 0.000 0.198 12 D N -2.252 118.177 120.400 0.048 0.000 2.480 12 D HA 0.071 4.711 4.640 -0.000 0.000 0.276 12 D C 0.618 176.940 176.300 0.037 0.000 1.294 12 D CA -0.086 53.933 54.000 0.030 0.000 0.829 12 D CB -0.392 40.423 40.800 0.025 0.000 1.242 12 D HN 0.394 nan 8.370 nan 0.000 0.513 13 K N 0.619 121.055 120.400 0.060 0.000 2.387 13 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 13 K C 0.010 176.649 176.600 0.065 0.000 1.030 13 K CA -0.174 56.146 56.287 0.055 0.000 1.099 13 K CB 0.733 33.267 32.500 0.056 0.000 0.863 13 K HN 0.166 nan 8.250 nan 0.000 0.529 14 C N 2.570 121.910 119.300 0.068 0.000 2.499 14 C HA 0.300 4.760 4.460 -0.000 0.000 0.386 14 C C 0.706 175.718 174.990 0.036 0.000 1.293 14 C CA -0.907 58.148 59.018 0.060 0.000 1.884 14 C CB -0.415 27.340 27.740 0.024 0.000 2.509 14 C HN 0.235 nan 8.230 nan 0.000 0.566 15 K N 2.780 123.204 120.400 0.040 0.000 2.339 15 K HA 0.468 4.788 4.320 -0.000 0.000 0.264 15 K C -0.943 175.680 176.600 0.039 0.000 0.986 15 K CA -0.387 55.920 56.287 0.032 0.000 0.866 15 K CB 0.871 33.388 32.500 0.028 0.000 1.103 15 K HN 0.544 nan 8.250 nan 0.000 0.441 16 V N 6.928 126.861 119.914 0.033 0.000 2.390 16 V HA 0.086 4.206 4.120 -0.000 0.000 0.260 16 V C 0.313 176.436 176.094 0.048 0.000 1.043 16 V CA -0.181 62.143 62.300 0.040 0.000 1.047 16 V CB 0.027 31.866 31.823 0.027 0.000 1.066 16 V HN 0.665 nan 8.190 nan 0.000 0.481 17 I N 6.434 127.046 120.570 0.070 0.000 2.509 17 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 17 I C -0.115 176.068 176.117 0.110 0.000 1.020 17 I CA -0.947 60.392 61.300 0.065 0.000 1.088 17 I CB 1.905 39.926 38.000 0.034 0.000 1.267 17 I HN 0.596 nan 8.210 nan 0.000 0.430 18 R N 7.490 128.045 120.500 0.092 0.000 2.471 18 R HA 0.365 4.705 4.340 -0.000 0.000 0.292 18 R C -0.665 175.707 176.300 0.120 0.000 1.192 18 R CA -0.544 55.633 56.100 0.127 0.000 1.257 18 R CB 0.409 30.762 30.300 0.087 0.000 1.130 18 R HN 0.693 nan 8.270 nan 0.000 0.558 19 R N 1.738 122.326 120.500 0.147 0.000 2.532 19 R HA 0.167 4.507 4.340 -0.000 0.000 0.295 19 R C -0.474 176.000 176.300 0.290 0.000 0.968 19 R CA -0.274 55.888 56.100 0.104 0.000 0.916 19 R CB 0.627 30.851 30.300 -0.127 0.000 1.124 19 R HN 0.732 nan 8.270 nan 0.000 0.463 20 H N 1.936 121.034 119.070 0.048 0.000 3.211 20 H HA -0.176 4.380 4.556 0.000 0.000 0.240 20 H C 0.931 176.315 175.328 0.093 0.000 1.148 20 H CA 1.742 57.837 56.048 0.078 0.000 1.160 20 H CB -1.293 28.545 29.762 0.127 0.000 1.232 20 H HN 1.082 nan 8.280 nan 0.000 0.321 21 G N -0.659 108.246 108.800 0.175 0.000 2.179 21 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 21 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 21 G C 0.379 175.359 174.900 0.133 0.000 0.977 21 G CA 0.340 45.510 45.100 0.117 0.000 0.641 21 G HN 0.619 nan 8.290 nan 0.000 0.533 22 R N -0.340 120.292 120.500 0.219 0.000 2.407 22 R HA 0.551 4.891 4.340 -0.000 0.000 0.303 22 R C -0.037 176.383 176.300 0.199 0.000 0.981 22 R CA -0.750 55.443 56.100 0.155 0.000 0.905 22 R CB 2.194 32.566 30.300 0.121 0.000 1.099 22 R HN 0.048 nan 8.270 nan 0.000 0.459 23 V N 5.093 125.038 119.914 0.051 0.000 2.313 23 V HA 0.104 4.224 4.120 -0.000 0.000 0.252 23 V C -0.418 175.696 176.094 0.032 0.000 1.112 23 V CA -0.079 62.266 62.300 0.074 0.000 0.984 23 V CB -0.984 30.852 31.823 0.022 0.000 1.157 23 V HN 0.548 nan 8.190 nan 0.000 0.493 24 Y N 3.008 123.309 120.300 0.003 0.000 2.344 24 Y HA 0.612 5.162 4.550 -0.000 0.000 0.330 24 Y C 0.470 176.370 175.900 -0.000 0.000 1.330 24 Y CA -0.938 57.160 58.100 -0.003 0.000 1.479 24 Y CB 1.073 39.527 38.460 -0.010 0.000 1.428 24 Y HN 0.213 nan 8.280 nan 0.000 0.544 25 V N 2.858 122.887 119.914 0.191 0.000 2.498 25 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 25 V C -0.823 175.337 176.094 0.110 0.000 1.015 25 V CA -0.741 61.622 62.300 0.106 0.000 0.867 25 V CB 0.819 32.672 31.823 0.051 0.000 1.025 25 V HN 0.547 nan 8.190 nan 0.000 0.441 26 I N 2.073 122.697 120.570 0.089 0.000 2.321 26 I HA 0.793 4.963 4.170 -0.000 0.000 0.291 26 I C 0.055 176.214 176.117 0.070 0.000 0.998 26 I CA -0.069 61.275 61.300 0.072 0.000 1.227 26 I CB 1.260 39.282 38.000 0.037 0.000 1.368 26 I HN 0.607 nan 8.210 nan 0.000 0.466 27 C N 4.570 123.924 119.300 0.090 0.000 3.082 27 C HA 0.432 4.892 4.460 -0.000 0.000 0.384 27 C C 1.669 176.694 174.990 0.059 0.000 1.832 27 C CA -0.267 58.815 59.018 0.107 0.000 1.605 27 C CB 1.903 29.785 27.740 0.236 0.000 2.303 27 C HN 0.998 nan 8.230 nan 0.000 0.473 28 E N 1.057 121.279 120.200 0.038 0.000 2.060 28 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 28 E C -0.060 176.518 176.600 -0.038 0.000 0.974 28 E CA 0.566 56.963 56.400 -0.004 0.000 0.808 28 E CB -0.153 29.541 29.700 -0.009 0.000 0.768 28 E HN 0.712 nan 8.360 nan 0.000 0.453 29 N N 1.778 120.417 118.700 -0.101 0.000 2.455 29 N HA 0.051 4.791 4.740 -0.000 0.000 0.280 29 N C -2.074 173.379 175.510 -0.094 0.000 1.055 29 N CA -1.534 51.435 53.050 -0.136 0.000 0.961 29 N CB 1.284 39.621 38.487 -0.250 0.000 1.121 29 N HN -0.175 nan 8.380 nan 0.000 0.476 30 P HA -0.098 nan 4.420 nan 0.000 0.234 30 P C 0.331 177.635 177.300 0.007 0.000 1.162 30 P CA 0.985 64.080 63.100 -0.008 0.000 0.759 30 P CB 0.248 31.944 31.700 -0.007 0.000 0.813 31 K N -1.185 119.200 120.400 -0.025 0.000 2.404 31 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 31 K C 1.135 177.834 176.600 0.166 0.000 1.023 31 K CA 0.227 56.531 56.287 0.028 0.000 1.094 31 K CB -0.104 32.391 32.500 -0.007 0.000 0.841 31 K HN 0.488 nan 8.250 nan 0.000 0.523 32 H N -0.230 118.846 119.070 0.010 0.000 2.755 32 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 32 H C -0.206 175.134 175.328 0.019 0.000 1.055 32 H CA -0.371 55.684 56.048 0.012 0.000 1.191 32 H CB 0.839 30.608 29.762 0.012 0.000 1.536 32 H HN -0.106 nan 8.280 nan 0.000 0.529 33 K N 2.310 122.793 120.400 0.139 0.000 2.451 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 33 K C 0.098 176.746 176.600 0.079 0.000 1.020 33 K CA 0.532 56.880 56.287 0.102 0.000 1.008 33 K CB 0.828 33.375 32.500 0.079 0.000 0.917 33 K HN 0.347 nan 8.250 nan 0.000 0.478 34 Q N 1.832 121.677 119.800 0.076 0.000 3.323 34 Q HA 0.592 4.932 4.340 -0.000 0.000 0.329 34 Q C -0.887 175.083 176.000 -0.049 0.000 0.939 34 Q CA -1.170 54.643 55.803 0.015 0.000 0.828 34 Q CB 2.084 30.821 28.738 -0.002 0.000 1.564 34 Q HN 0.418 nan 8.270 nan 0.000 0.463 35 R N 0.332 120.737 120.500 -0.158 0.000 3.964 35 R HA 0.027 4.367 4.340 -0.000 0.000 0.244 35 R C -2.112 174.031 176.300 -0.262 0.000 1.004 35 R CA -0.164 55.695 56.100 -0.401 0.000 1.148 35 R CB 1.279 31.299 30.300 -0.466 0.000 1.234 35 R HN 0.633 nan 8.270 nan 0.000 0.567 36 Q N 2.396 122.032 119.800 -0.274 0.000 2.430 36 Q HA 0.534 4.874 4.340 -0.000 0.000 0.245 36 Q C -0.821 175.094 176.000 -0.141 0.000 1.021 36 Q CA -0.240 55.471 55.803 -0.153 0.000 0.867 36 Q CB 1.536 30.213 28.738 -0.102 0.000 1.210 36 Q HN 0.734 nan 8.270 nan 0.000 0.487 37 G N 0.000 108.735 108.800 -0.108 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925