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 2xg2_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 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 V N 4.094 123.987 119.914 -0.034 0.000 2.673 3 V HA 0.189 4.309 4.120 0.000 0.000 0.303 3 V C 0.688 176.755 176.094 -0.045 0.000 1.046 3 V CA 0.629 62.895 62.300 -0.057 0.000 1.126 3 V CB -0.107 31.682 31.823 -0.057 0.000 0.934 3 V HN 0.679 nan 8.190 nan 0.000 0.487 4 R N 3.760 124.227 120.500 -0.055 0.000 3.217 4 R HA 0.811 5.151 4.340 0.000 0.000 0.261 4 R C -0.286 175.986 176.300 -0.047 0.000 1.028 4 R CA -0.328 55.747 56.100 -0.042 0.000 0.895 4 R CB 1.280 31.560 30.300 -0.033 0.000 1.487 4 R HN 0.459 nan 8.270 nan 0.000 0.419 5 A N -0.085 122.713 122.820 -0.036 0.000 2.603 5 A HA 0.337 4.657 4.320 0.000 0.000 0.277 5 A C 0.101 177.667 177.584 -0.030 0.000 1.158 5 A CA 0.226 52.243 52.037 -0.034 0.000 0.962 5 A CB 0.554 19.538 19.000 -0.027 0.000 1.189 5 A HN 0.423 nan 8.150 nan 0.000 0.552 6 S N 0.952 116.634 115.700 -0.030 0.000 2.317 6 S HA 0.414 4.884 4.470 0.000 0.000 0.144 6 S C -0.418 174.165 174.600 -0.029 0.000 1.660 6 S CA -0.104 58.081 58.200 -0.026 0.000 1.273 6 S CB -0.272 62.915 63.200 -0.022 0.000 1.330 6 S HN 0.877 nan 8.310 nan 0.000 0.395 7 V N 1.942 121.837 119.914 -0.032 0.000 2.649 7 V HA 0.744 4.864 4.120 0.000 0.000 0.292 7 V C -0.139 175.939 176.094 -0.027 0.000 1.055 7 V CA -0.313 61.968 62.300 -0.032 0.000 1.023 7 V CB 0.868 32.671 31.823 -0.033 0.000 0.992 7 V HN 0.659 nan 8.190 nan 0.000 0.480 8 K N 2.667 123.047 120.400 -0.034 0.000 2.234 8 K HA 0.636 4.956 4.320 0.000 0.000 0.263 8 K C -0.994 175.578 176.600 -0.046 0.000 1.006 8 K CA -1.123 55.144 56.287 -0.034 0.000 0.854 8 K CB 1.558 34.036 32.500 -0.037 0.000 1.497 8 K HN 0.616 nan 8.250 nan 0.000 0.417 9 R N 0.767 121.238 120.500 -0.050 0.000 2.294 9 R HA 0.411 4.751 4.340 0.000 0.000 0.319 9 R C 0.433 176.668 176.300 -0.108 0.000 0.984 9 R CA -0.218 55.844 56.100 -0.064 0.000 0.861 9 R CB 0.681 30.960 30.300 -0.036 0.000 1.104 9 R HN 0.476 nan 8.270 nan 0.000 0.451 10 I N 1.302 121.750 120.570 -0.204 0.000 2.883 10 I HA -0.157 4.013 4.170 0.000 0.000 0.230 10 I C 1.839 177.851 176.117 -0.174 0.000 1.052 10 I CA 0.524 61.647 61.300 -0.295 0.000 1.434 10 I CB -0.304 37.238 38.000 -0.764 0.000 1.269 10 I HN 0.711 nan 8.210 nan 0.000 0.436 11 C N 1.143 120.355 119.300 -0.146 0.000 6.329 11 C HA 0.079 4.539 4.460 0.000 0.000 0.194 11 C C 1.441 176.443 174.990 0.021 0.000 2.262 11 C CA 0.985 60.026 59.018 0.038 0.000 1.794 11 C CB -0.873 26.995 27.740 0.213 0.000 1.954 11 C HN 0.734 nan 8.230 nan 0.000 0.198 12 D N -2.241 118.188 120.400 0.048 0.000 2.480 12 D HA 0.070 4.710 4.640 0.000 0.000 0.276 12 D C 0.602 176.924 176.300 0.037 0.000 1.294 12 D CA -0.086 53.932 54.000 0.030 0.000 0.829 12 D CB -0.391 40.424 40.800 0.025 0.000 1.242 12 D HN 0.396 nan 8.370 nan 0.000 0.513 13 K N 0.618 121.054 120.400 0.059 0.000 2.387 13 K HA 0.247 4.567 4.320 0.000 0.000 0.203 13 K C 0.005 176.644 176.600 0.065 0.000 1.030 13 K CA -0.176 56.144 56.287 0.055 0.000 1.099 13 K CB 0.745 33.278 32.500 0.055 0.000 0.863 13 K HN 0.165 nan 8.250 nan 0.000 0.529 14 C N 2.560 121.900 119.300 0.067 0.000 2.499 14 C HA 0.302 4.762 4.460 0.000 0.000 0.386 14 C C 0.705 175.716 174.990 0.035 0.000 1.293 14 C CA -0.901 58.152 59.018 0.059 0.000 1.884 14 C CB -0.391 27.363 27.740 0.023 0.000 2.509 14 C HN 0.236 nan 8.230 nan 0.000 0.566 15 K N 2.773 123.196 120.400 0.039 0.000 2.339 15 K HA 0.467 4.787 4.320 0.000 0.000 0.264 15 K C -0.942 175.681 176.600 0.038 0.000 0.986 15 K CA -0.387 55.919 56.287 0.032 0.000 0.866 15 K CB 0.872 33.389 32.500 0.028 0.000 1.103 15 K HN 0.543 nan 8.250 nan 0.000 0.441 16 V N 6.934 126.867 119.914 0.032 0.000 2.390 16 V HA 0.083 4.203 4.120 0.000 0.000 0.260 16 V C 0.316 176.438 176.094 0.048 0.000 1.043 16 V CA -0.171 62.154 62.300 0.040 0.000 1.047 16 V CB 0.001 31.840 31.823 0.027 0.000 1.066 16 V HN 0.665 nan 8.190 nan 0.000 0.481 17 I N 6.424 127.036 120.570 0.070 0.000 2.509 17 I HA 0.515 4.685 4.170 0.000 0.000 0.293 17 I C -0.100 176.084 176.117 0.111 0.000 1.020 17 I CA -0.945 60.394 61.300 0.065 0.000 1.088 17 I CB 1.905 39.925 38.000 0.035 0.000 1.267 17 I HN 0.596 nan 8.210 nan 0.000 0.430 18 R N 7.493 128.048 120.500 0.092 0.000 2.471 18 R HA 0.361 4.701 4.340 0.000 0.000 0.292 18 R C -0.650 175.724 176.300 0.123 0.000 1.192 18 R CA -0.542 55.635 56.100 0.128 0.000 1.257 18 R CB 0.389 30.741 30.300 0.088 0.000 1.130 18 R HN 0.691 nan 8.270 nan 0.000 0.558 19 R N 1.679 122.270 120.500 0.151 0.000 2.474 19 R HA 0.165 4.505 4.340 0.000 0.000 0.295 19 R C -0.472 176.006 176.300 0.296 0.000 0.980 19 R CA -0.264 55.902 56.100 0.110 0.000 0.934 19 R CB 0.619 30.849 30.300 -0.117 0.000 1.101 19 R HN 0.725 nan 8.270 nan 0.000 0.469 20 H N 1.927 121.028 119.070 0.051 0.000 3.211 20 H HA -0.175 4.381 4.556 0.000 0.000 0.240 20 H C 0.928 176.312 175.328 0.093 0.000 1.148 20 H CA 1.733 57.828 56.048 0.080 0.000 1.160 20 H CB -1.302 28.538 29.762 0.129 0.000 1.232 20 H HN 1.082 nan 8.280 nan 0.000 0.321 21 G N -0.645 108.259 108.800 0.173 0.000 2.179 21 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 21 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 21 G C 0.362 175.341 174.900 0.131 0.000 0.977 21 G CA 0.335 45.505 45.100 0.116 0.000 0.641 21 G HN 0.620 nan 8.290 nan 0.000 0.533 22 R N -0.332 120.297 120.500 0.215 0.000 2.460 22 R HA 0.551 4.891 4.340 0.000 0.000 0.303 22 R C -0.051 176.365 176.300 0.194 0.000 0.968 22 R CA -0.766 55.423 56.100 0.149 0.000 0.889 22 R CB 2.236 32.603 30.300 0.111 0.000 1.123 22 R HN 0.048 nan 8.270 nan 0.000 0.455 23 V N 5.113 125.055 119.914 0.047 0.000 2.313 23 V HA 0.099 4.219 4.120 0.000 0.000 0.252 23 V C -0.395 175.718 176.094 0.031 0.000 1.112 23 V CA -0.061 62.282 62.300 0.072 0.000 0.984 23 V CB -1.015 30.820 31.823 0.020 0.000 1.157 23 V HN 0.550 nan 8.190 nan 0.000 0.493 24 Y N 3.012 123.314 120.300 0.003 0.000 2.344 24 Y HA 0.610 5.160 4.550 0.000 0.000 0.330 24 Y C 0.478 176.378 175.900 -0.000 0.000 1.330 24 Y CA -0.918 57.180 58.100 -0.003 0.000 1.479 24 Y CB 1.051 39.505 38.460 -0.010 0.000 1.428 24 Y HN 0.210 nan 8.280 nan 0.000 0.544 25 V N 2.799 122.828 119.914 0.193 0.000 2.498 25 V HA 0.275 4.395 4.120 0.000 0.000 0.283 25 V C -0.840 175.320 176.094 0.109 0.000 1.015 25 V CA -0.735 61.629 62.300 0.106 0.000 0.867 25 V CB 0.823 32.677 31.823 0.050 0.000 1.025 25 V HN 0.543 nan 8.190 nan 0.000 0.441 26 I N 2.093 122.716 120.570 0.088 0.000 2.321 26 I HA 0.794 4.964 4.170 0.000 0.000 0.291 26 I C 0.056 176.215 176.117 0.069 0.000 0.998 26 I CA -0.078 61.265 61.300 0.071 0.000 1.227 26 I CB 1.269 39.290 38.000 0.036 0.000 1.368 26 I HN 0.606 nan 8.210 nan 0.000 0.466 27 C N 4.577 123.931 119.300 0.090 0.000 2.924 27 C HA 0.432 4.892 4.460 0.000 0.000 0.399 27 C C 1.668 176.694 174.990 0.060 0.000 1.795 27 C CA -0.270 58.813 59.018 0.108 0.000 1.685 27 C CB 1.910 29.794 27.740 0.240 0.000 2.218 27 C HN 1.000 nan 8.230 nan 0.000 0.474 28 E N 1.058 121.282 120.200 0.039 0.000 2.060 28 E HA -0.018 4.332 4.350 0.000 0.000 0.189 28 E C -0.055 176.523 176.600 -0.037 0.000 0.974 28 E CA 0.582 56.980 56.400 -0.003 0.000 0.808 28 E CB -0.153 29.542 29.700 -0.009 0.000 0.768 28 E HN 0.713 nan 8.360 nan 0.000 0.453 29 N N 1.771 120.411 118.700 -0.099 0.000 2.455 29 N HA 0.051 4.791 4.740 0.000 0.000 0.280 29 N C -2.076 173.378 175.510 -0.093 0.000 1.055 29 N CA -1.549 51.420 53.050 -0.135 0.000 0.961 29 N CB 1.283 39.618 38.487 -0.253 0.000 1.121 29 N HN -0.174 nan 8.380 nan 0.000 0.476 30 P HA -0.098 nan 4.420 nan 0.000 0.234 30 P C 0.329 177.634 177.300 0.009 0.000 1.162 30 P CA 0.981 64.077 63.100 -0.007 0.000 0.759 30 P CB 0.250 31.946 31.700 -0.007 0.000 0.813 31 K N -1.194 119.193 120.400 -0.023 0.000 2.404 31 K HA 0.040 4.360 4.320 0.000 0.000 0.194 31 K C 1.150 177.854 176.600 0.173 0.000 1.023 31 K CA 0.215 56.520 56.287 0.031 0.000 1.094 31 K CB -0.098 32.398 32.500 -0.006 0.000 0.841 31 K HN 0.487 nan 8.250 nan 0.000 0.523 32 H N -0.214 118.862 119.070 0.010 0.000 2.755 32 H HA 0.154 4.710 4.556 0.000 0.000 0.273 32 H C -0.199 175.141 175.328 0.020 0.000 1.055 32 H CA -0.365 55.690 56.048 0.012 0.000 1.191 32 H CB 0.827 30.596 29.762 0.012 0.000 1.536 32 H HN -0.107 nan 8.280 nan 0.000 0.529 33 K N 2.310 122.794 120.400 0.141 0.000 2.451 33 K HA 0.035 4.355 4.320 0.000 0.000 0.280 33 K C 0.097 176.746 176.600 0.081 0.000 1.020 33 K CA 0.524 56.873 56.287 0.103 0.000 1.008 33 K CB 0.831 33.379 32.500 0.080 0.000 0.917 33 K HN 0.347 nan 8.250 nan 0.000 0.478 34 Q N 1.828 121.675 119.800 0.078 0.000 3.323 34 Q HA 0.593 4.933 4.340 0.000 0.000 0.329 34 Q C -0.895 175.079 176.000 -0.043 0.000 0.939 34 Q CA -1.175 54.639 55.803 0.018 0.000 0.828 34 Q CB 2.092 30.829 28.738 -0.001 0.000 1.564 34 Q HN 0.420 nan 8.270 nan 0.000 0.463 35 R N 0.313 120.719 120.500 -0.157 0.000 3.964 35 R HA 0.028 4.368 4.340 0.000 0.000 0.244 35 R C -2.119 174.022 176.300 -0.265 0.000 1.004 35 R CA -0.169 55.688 56.100 -0.406 0.000 1.148 35 R CB 1.286 31.304 30.300 -0.471 0.000 1.234 35 R HN 0.634 nan 8.270 nan 0.000 0.567 36 Q N 2.382 122.015 119.800 -0.278 0.000 2.398 36 Q HA 0.536 4.876 4.340 0.000 0.000 0.251 36 Q C -0.834 175.080 176.000 -0.143 0.000 0.999 36 Q CA -0.253 55.457 55.803 -0.155 0.000 0.874 36 Q CB 1.554 30.230 28.738 -0.103 0.000 1.215 36 Q HN 0.734 nan 8.270 nan 0.000 0.470 37 G N 0.000 108.734 108.800 -0.109 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 45.051 45.100 -0.081 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925