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 2d2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSDGIFTDSY SRYRKQMAVK KYLAAVLGKR YKQRVKNK 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 H HA 0.000 4.525 4.556 -0.051 0.000 0.296 1 H C 0.000 175.309 175.328 -0.032 0.000 0.993 1 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 2 S N 1.678 116.937 115.700 -0.736 0.000 2.615 2 S HA 0.068 4.394 4.470 -0.239 0.000 0.269 2 S C 0.342 174.650 174.600 -0.487 0.000 1.161 2 S CA -0.496 57.446 58.200 -0.430 0.000 0.817 2 S CB 2.015 65.089 63.200 -0.210 0.000 1.131 2 S HN 0.092 7.612 8.310 -1.316 0.000 0.467 3 D N 0.915 121.201 120.400 -0.190 0.000 2.263 3 D HA -0.105 4.514 4.640 -0.036 0.000 0.208 3 D C 0.150 176.428 176.300 -0.037 0.000 0.971 3 D CA 1.751 55.707 54.000 -0.073 0.000 0.867 3 D CB 0.553 41.348 40.800 -0.009 0.000 0.929 3 D HN 0.091 8.390 8.370 -0.118 0.000 0.492 4 G N -1.656 107.110 108.800 -0.056 0.000 4.377 4 G HA2 0.048 4.095 3.960 0.144 0.000 0.251 4 G HA3 0.048 4.080 3.960 0.119 0.000 0.251 4 G C -0.153 174.732 174.900 -0.024 0.000 2.912 4 G CA -0.367 44.769 45.100 0.060 0.000 0.606 4 G HN -0.489 7.685 8.290 -0.115 0.047 0.282 5 I N 1.821 122.238 120.570 -0.255 0.000 2.367 5 I HA -0.513 3.535 4.170 -0.203 0.000 0.256 5 I C 0.559 176.525 176.117 -0.252 0.000 1.132 5 I CA 2.321 63.428 61.300 -0.321 0.000 1.397 5 I CB -0.367 37.355 38.000 -0.463 0.000 1.074 5 I HN -0.115 7.902 8.210 -0.321 0.000 0.435 6 F N -2.590 117.362 119.950 0.003 0.000 2.287 6 F HA -0.364 4.185 4.527 0.036 0.000 0.301 6 F C 1.803 177.635 175.800 0.054 0.000 1.069 6 F CA 2.790 60.801 58.000 0.018 0.000 1.372 6 F CB -1.170 37.819 39.000 -0.018 0.000 1.056 6 F HN -0.229 7.708 8.300 -0.518 0.052 0.523 7 T N -0.569 114.100 114.554 0.192 0.000 3.007 7 T HA -0.345 4.135 4.350 0.216 0.000 0.270 7 T C 0.667 175.462 174.700 0.159 0.000 1.107 7 T CA 3.470 65.671 62.100 0.168 0.000 1.118 7 T CB -0.307 68.623 68.868 0.103 0.000 0.889 7 T HN 0.183 8.333 8.240 0.140 0.174 0.506 8 D N -1.212 119.255 120.400 0.112 0.000 2.469 8 D HA 0.218 4.908 4.640 0.084 0.000 0.240 8 D C 1.440 177.806 176.300 0.110 0.000 1.087 8 D CA 1.301 55.350 54.000 0.081 0.000 0.876 8 D CB 1.780 42.592 40.800 0.019 0.000 1.160 8 D HN -0.325 7.920 8.370 0.078 0.171 0.497 9 S N 1.903 117.679 115.700 0.126 0.000 2.419 9 S HA -0.284 4.274 4.470 0.148 0.000 0.235 9 S C 1.782 176.588 174.600 0.344 0.000 1.019 9 S CA 3.669 61.985 58.200 0.194 0.000 0.982 9 S CB -0.072 63.235 63.200 0.178 0.000 0.789 9 S HN 0.035 8.393 8.310 0.081 0.000 0.490 10 Y N 1.977 122.370 120.300 0.155 0.000 2.181 10 Y HA -0.265 4.378 4.550 0.155 0.000 0.288 10 Y C 1.632 177.609 175.900 0.129 0.000 1.146 10 Y CA 1.212 59.395 58.100 0.139 0.000 1.164 10 Y CB -0.535 37.981 38.460 0.092 0.000 0.982 10 Y HN -0.610 7.860 8.280 0.368 0.030 0.515 11 S N -1.248 114.520 115.700 0.114 0.000 2.368 11 S HA -0.375 4.026 4.470 -0.115 0.000 0.225 11 S C 2.317 176.936 174.600 0.033 0.000 1.030 11 S CA 3.156 61.351 58.200 -0.009 0.000 0.999 11 S CB -0.563 62.630 63.200 -0.013 0.000 0.844 11 S HN -0.693 7.625 8.310 0.178 0.099 0.459 12 R N -0.132 120.411 120.500 0.072 0.000 2.105 12 R HA -0.327 3.997 4.340 -0.028 0.000 0.239 12 R C 2.962 179.241 176.300 -0.035 0.000 1.135 12 R CA 2.165 58.270 56.100 0.008 0.000 0.967 12 R CB -0.833 29.464 30.300 -0.006 0.000 0.861 12 R HN -0.115 8.218 8.270 0.105 0.000 0.442 13 Y N -0.795 119.541 120.300 0.059 0.000 2.286 13 Y HA -0.242 4.337 4.550 0.049 0.000 0.293 13 Y C 2.135 178.056 175.900 0.035 0.000 1.124 13 Y CA 3.514 61.652 58.100 0.064 0.000 1.178 13 Y CB -0.115 38.413 38.460 0.113 0.000 1.010 13 Y HN -0.523 7.973 8.280 0.360 0.000 0.536 14 R N -1.230 119.353 120.500 0.137 0.000 2.152 14 R HA -0.406 3.965 4.340 0.051 0.000 0.232 14 R C 2.327 178.631 176.300 0.007 0.000 1.117 14 R CA 3.699 59.815 56.100 0.026 0.000 0.981 14 R CB -0.463 29.778 30.300 -0.099 0.000 0.870 14 R HN -0.071 8.285 8.270 0.143 0.000 0.451 15 K N -0.651 119.746 120.400 -0.005 0.000 2.097 15 K HA -0.309 3.998 4.320 -0.022 0.000 0.205 15 K C 2.478 179.069 176.600 -0.015 0.000 1.050 15 K CA 3.365 59.639 56.287 -0.021 0.000 0.938 15 K CB -0.428 32.049 32.500 -0.038 0.000 0.718 15 K HN -0.233 7.992 8.250 0.000 0.025 0.442 16 Q N -0.860 118.930 119.800 -0.017 0.000 2.119 16 Q HA -0.302 4.028 4.340 -0.017 0.000 0.201 16 Q C 2.581 178.605 176.000 0.040 0.000 0.972 16 Q CA 2.901 58.701 55.803 -0.005 0.000 0.847 16 Q CB -0.233 28.483 28.738 -0.038 0.000 0.903 16 Q HN -0.684 7.479 8.270 -0.024 0.092 0.433 17 M N -0.716 118.921 119.600 0.062 0.000 2.117 17 M HA -0.423 4.100 4.480 0.070 0.000 0.262 17 M C 1.973 178.301 176.300 0.046 0.000 1.065 17 M CA 3.887 59.224 55.300 0.063 0.000 1.114 17 M CB -0.177 32.462 32.600 0.067 0.000 1.361 17 M HN -0.058 8.277 8.290 0.074 0.000 0.408 18 A N -1.263 121.576 122.820 0.032 0.000 1.978 18 A HA -0.252 4.089 4.320 0.034 0.000 0.220 18 A C 2.228 179.845 177.584 0.055 0.000 1.170 18 A CA 2.947 55.002 52.037 0.030 0.000 0.636 18 A CB -1.031 17.973 19.000 0.006 0.000 0.810 18 A HN -0.365 7.800 8.150 0.024 0.000 0.448 19 V N -1.680 118.265 119.914 0.051 0.000 2.323 19 V HA -0.531 3.653 4.120 0.107 0.000 0.244 19 V C 1.902 178.067 176.094 0.118 0.000 1.041 19 V CA 3.947 66.297 62.300 0.085 0.000 1.025 19 V CB -0.133 31.719 31.823 0.047 0.000 0.656 19 V HN -0.668 7.429 8.190 0.033 0.112 0.451 20 K N -0.506 119.940 120.400 0.077 0.000 2.103 20 K HA -0.333 4.022 4.320 0.057 0.000 0.207 20 K C 2.537 179.167 176.600 0.051 0.000 1.048 20 K CA 2.287 58.610 56.287 0.060 0.000 0.930 20 K CB -1.053 31.476 32.500 0.048 0.000 0.716 20 K HN -0.070 8.217 8.250 0.063 0.000 0.444 21 K N -1.312 119.124 120.400 0.061 0.000 2.147 21 K HA -0.304 4.029 4.320 0.020 0.000 0.205 21 K C 2.480 179.122 176.600 0.071 0.000 1.049 21 K CA 2.955 59.272 56.287 0.050 0.000 0.936 21 K CB -0.154 32.376 32.500 0.050 0.000 0.722 21 K HN -0.118 8.157 8.250 0.065 0.014 0.446 22 Y N 1.091 121.389 120.300 -0.004 0.000 2.220 22 Y HA -0.328 4.220 4.550 -0.003 0.000 0.291 22 Y C 1.284 177.183 175.900 -0.001 0.000 1.129 22 Y CA 3.082 61.180 58.100 -0.003 0.000 1.161 22 Y CB 0.175 38.633 38.460 -0.003 0.000 0.997 22 Y HN -0.633 7.647 8.280 0.218 0.131 0.522 23 L N -1.428 119.734 121.223 -0.101 0.000 2.042 23 L HA -0.462 3.704 4.340 -0.289 0.000 0.210 23 L C 2.508 179.281 176.870 -0.162 0.000 1.076 23 L CA 2.323 57.066 54.840 -0.161 0.000 0.749 23 L CB -1.833 40.214 42.059 -0.022 0.000 0.893 23 L HN -0.240 8.055 8.230 0.108 0.000 0.432 24 A N -1.799 120.963 122.820 -0.097 0.000 1.972 24 A HA -0.340 3.934 4.320 -0.076 0.000 0.219 24 A C 1.938 179.456 177.584 -0.110 0.000 1.169 24 A CA 3.015 55.001 52.037 -0.085 0.000 0.635 24 A CB -0.953 18.015 19.000 -0.053 0.000 0.810 24 A HN 0.312 8.430 8.150 -0.054 0.000 0.446 25 A N -1.285 121.450 122.820 -0.142 0.000 1.933 25 A HA -0.205 4.064 4.320 -0.085 0.000 0.218 25 A C 2.036 179.518 177.584 -0.171 0.000 1.175 25 A CA 2.963 54.918 52.037 -0.137 0.000 0.628 25 A CB -0.756 18.178 19.000 -0.110 0.000 0.814 25 A HN -0.312 7.659 8.150 -0.143 0.094 0.444 26 V N -2.320 117.430 119.914 -0.272 0.000 2.488 26 V HA -0.249 3.773 4.120 -0.162 0.000 0.246 26 V C 1.560 177.592 176.094 -0.103 0.000 1.046 26 V CA 3.207 65.382 62.300 -0.208 0.000 1.053 26 V CB -0.622 31.037 31.823 -0.274 0.000 0.679 26 V HN -0.635 7.330 8.190 -0.375 0.000 0.458 27 L N 0.518 121.686 121.223 -0.091 0.000 2.079 27 L HA -0.257 4.078 4.340 -0.009 0.000 0.210 27 L C 2.351 179.229 176.870 0.013 0.000 1.081 27 L CA 2.989 57.812 54.840 -0.029 0.000 0.752 27 L CB -1.384 40.655 42.059 -0.033 0.000 0.896 27 L HN -0.209 7.943 8.230 -0.130 0.000 0.433 28 G N -3.351 105.436 108.800 -0.021 0.000 2.448 28 G HA2 -0.352 3.619 3.960 0.019 0.000 0.219 28 G HA3 -0.352 3.589 3.960 -0.031 0.000 0.219 28 G C 1.045 175.977 174.900 0.052 0.000 1.127 28 G CA 2.194 47.297 45.100 0.006 0.000 0.766 28 G HN 0.366 8.533 8.290 -0.062 0.085 0.552 29 K N 0.494 120.905 120.400 0.018 0.000 2.097 29 K HA -0.136 4.202 4.320 0.030 0.000 0.205 29 K C 2.484 179.106 176.600 0.038 0.000 1.050 29 K CA 2.407 58.708 56.287 0.023 0.000 0.938 29 K CB -0.545 31.953 32.500 -0.003 0.000 0.718 29 K HN -0.558 7.551 8.250 -0.015 0.132 0.442 30 R N -1.746 118.780 120.500 0.043 0.000 2.161 30 R HA -0.009 4.342 4.340 0.017 0.000 0.213 30 R C 2.209 178.547 176.300 0.064 0.000 1.055 30 R CA 0.834 56.957 56.100 0.038 0.000 0.996 30 R CB -0.976 29.339 30.300 0.025 0.000 0.901 30 R HN -0.779 7.420 8.270 0.035 0.092 0.456 31 Y N 1.720 122.007 120.300 -0.021 0.000 2.256 31 Y HA -0.424 4.117 4.550 -0.015 0.000 0.288 31 Y C 0.657 176.550 175.900 -0.013 0.000 1.155 31 Y CA 4.375 62.465 58.100 -0.016 0.000 1.203 31 Y CB -0.133 38.316 38.460 -0.017 0.000 0.980 31 Y HN 0.118 8.526 8.280 0.213 0.000 0.530 32 K N -3.951 116.476 120.400 0.045 0.000 2.026 32 K HA -0.398 3.906 4.320 -0.027 0.000 0.208 32 K C 2.498 179.051 176.600 -0.078 0.000 1.048 32 K CA 2.686 58.963 56.287 -0.017 0.000 0.929 32 K CB -1.063 31.456 32.500 0.031 0.000 0.713 32 K HN -0.195 8.112 8.250 0.127 0.020 0.439 33 Q N -0.658 119.111 119.800 -0.052 0.000 2.020 33 Q HA -0.316 3.998 4.340 -0.043 0.000 0.202 33 Q C 2.747 178.696 176.000 -0.084 0.000 0.982 33 Q CA 3.204 58.975 55.803 -0.052 0.000 0.838 33 Q CB -0.123 28.598 28.738 -0.028 0.000 0.899 33 Q HN -0.462 7.796 8.270 -0.020 0.000 0.423 34 R N -4.315 116.117 120.500 -0.114 0.000 2.293 34 R HA -0.225 4.058 4.340 -0.094 0.000 0.219 34 R C 1.128 177.309 176.300 -0.198 0.000 1.091 34 R CA 1.558 57.575 56.100 -0.139 0.000 1.004 34 R CB -0.394 29.827 30.300 -0.133 0.000 0.865 34 R HN -0.031 8.181 8.270 -0.097 0.000 0.469 35 V N -3.295 116.470 119.914 -0.249 0.000 2.690 35 V HA 0.057 4.045 4.120 -0.219 0.000 0.240 35 V C 1.998 178.014 176.094 -0.130 0.000 1.078 35 V CA 1.984 64.142 62.300 -0.236 0.000 1.102 35 V CB 1.150 32.767 31.823 -0.342 0.000 0.800 35 V HN -0.715 7.147 8.190 -0.238 0.185 0.479 36 K N 0.706 121.045 120.400 -0.100 0.000 2.283 36 K HA -0.296 3.992 4.320 -0.055 0.000 0.202 36 K C 1.331 177.900 176.600 -0.051 0.000 1.048 36 K CA 3.008 59.258 56.287 -0.061 0.000 0.948 36 K CB -0.594 31.879 32.500 -0.044 0.000 0.742 36 K HN 0.229 8.412 8.250 -0.111 0.000 0.458 37 N N -1.956 116.709 118.700 -0.058 0.000 2.515 37 N HA -0.080 4.638 4.740 -0.036 0.000 0.185 37 N C -0.766 174.717 175.510 -0.045 0.000 1.109 37 N CA 0.925 53.947 53.050 -0.046 0.000 0.903 37 N CB 0.601 39.060 38.487 -0.046 0.000 0.969 37 N HN -0.401 7.903 8.380 -0.073 0.032 0.450 38 K N 0.000 120.367 120.400 -0.055 0.000 0.000 38 K HA 0.000 4.297 4.320 -0.039 0.000 0.000 38 K CA 0.000 56.257 56.287 -0.050 0.000 0.000 38 K CB 0.000 32.462 32.500 -0.064 0.000 0.000 38 K HN 0.000 8.022 8.250 -0.068 0.188 0.000