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 3im4_1_A DATA FIRST_RESID 12 DATA SEQUENCE SLRECELYVQ KHNIQALLKD SIVQLCTARP ERPMAFLREY FEKLEKEEAK 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.601 174.600 0.001 0.000 1.055 12 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 12 S CB 0.000 63.202 63.200 0.003 0.000 0.593 13 L N 1.852 123.079 121.223 0.007 0.000 2.209 13 L HA 0.294 4.634 4.340 0.001 0.000 0.207 13 L C 2.169 179.053 176.870 0.022 0.000 1.094 13 L CA 1.896 56.743 54.840 0.012 0.000 0.790 13 L CB -0.569 41.496 42.059 0.011 0.000 0.932 13 L HN 0.763 nan 8.230 nan 0.000 0.447 14 R N 0.050 120.563 120.500 0.022 0.000 2.115 14 R HA -0.068 4.272 4.340 0.001 0.000 0.226 14 R C 1.853 178.179 176.300 0.043 0.000 1.100 14 R CA 1.732 57.850 56.100 0.030 0.000 0.980 14 R CB -0.560 29.755 30.300 0.024 0.000 0.875 14 R HN 0.514 nan 8.270 nan 0.000 0.445 15 E N -0.281 119.943 120.200 0.039 0.000 2.150 15 E HA -0.125 4.225 4.350 0.001 0.000 0.193 15 E C 1.945 178.595 176.600 0.084 0.000 0.985 15 E CA 1.334 57.768 56.400 0.056 0.000 0.814 15 E CB -0.133 29.585 29.700 0.031 0.000 0.752 15 E HN 0.365 nan 8.360 nan 0.000 0.466 16 C N 0.808 120.142 119.300 0.056 0.000 2.466 16 C HA -0.070 4.390 4.460 0.001 0.000 0.278 16 C C 2.552 177.611 174.990 0.115 0.000 1.288 16 C CA 0.420 59.480 59.018 0.070 0.000 1.722 16 C CB -0.621 27.135 27.740 0.027 0.000 2.017 16 C HN 0.483 nan 8.230 nan 0.000 0.488 17 E N 0.580 120.829 120.200 0.082 0.000 2.051 17 E HA -0.217 4.133 4.350 0.001 0.000 0.192 17 E C 2.110 178.766 176.600 0.094 0.000 0.991 17 E CA 0.927 57.372 56.400 0.076 0.000 0.799 17 E CB -0.235 29.496 29.700 0.051 0.000 0.748 17 E HN 0.593 nan 8.360 nan 0.000 0.449 18 L N -0.044 121.239 121.223 0.100 0.000 2.012 18 L HA -0.239 4.101 4.340 0.001 0.000 0.210 18 L C 2.371 179.332 176.870 0.152 0.000 1.073 18 L CA 1.595 56.496 54.840 0.101 0.000 0.748 18 L CB -0.292 41.825 42.059 0.097 0.000 0.891 18 L HN 0.304 nan 8.230 nan 0.000 0.431 19 Y N -0.554 119.803 120.300 0.094 0.000 2.181 19 Y HA -0.240 4.312 4.550 0.004 0.000 0.288 19 Y C 2.287 178.311 175.900 0.207 0.000 1.146 19 Y CA 1.913 60.113 58.100 0.166 0.000 1.164 19 Y CB -0.251 38.229 38.460 0.033 0.000 0.982 19 Y HN -0.051 nan 8.280 nan 0.000 0.515 20 V N 0.560 120.614 119.914 0.233 0.000 2.287 20 V HA -0.348 3.772 4.120 0.001 0.000 0.248 20 V C 2.347 178.475 176.094 0.058 0.000 1.053 20 V CA 2.123 64.508 62.300 0.142 0.000 1.027 20 V CB -0.680 31.218 31.823 0.126 0.000 0.646 20 V HN 0.427 nan 8.190 nan 0.000 0.447 21 Q N 0.549 120.375 119.800 0.043 0.000 2.020 21 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 21 Q C 2.509 178.474 176.000 -0.059 0.000 0.982 21 Q CA 2.619 58.423 55.803 0.001 0.000 0.838 21 Q CB -0.998 27.742 28.738 0.005 0.000 0.899 21 Q HN 0.730 nan 8.270 nan 0.000 0.423 22 K N 0.892 121.230 120.400 -0.104 0.000 2.209 22 K HA -0.137 4.184 4.320 0.001 0.000 0.204 22 K C 1.212 177.508 176.600 -0.506 0.000 1.048 22 K CA 1.829 57.943 56.287 -0.289 0.000 0.940 22 K CB -0.795 31.498 32.500 -0.344 0.000 0.729 22 K HN 0.525 nan 8.250 nan 0.000 0.451 23 H N -0.119 118.788 119.070 -0.273 0.000 2.486 23 H HA 0.257 4.814 4.556 0.002 0.000 0.284 23 H C -0.074 175.174 175.328 -0.132 0.000 1.103 23 H CA -0.477 55.412 56.048 -0.265 0.000 1.089 23 H CB 0.253 29.708 29.762 -0.511 0.000 1.603 23 H HN 0.410 nan 8.280 nan 0.000 0.557 24 N N 1.163 119.852 118.700 -0.018 0.000 2.708 24 N HA -0.185 4.555 4.740 0.001 0.000 0.251 24 N C 0.721 176.264 175.510 0.055 0.000 1.017 24 N CA 0.410 53.469 53.050 0.016 0.000 0.742 24 N CB -0.745 37.749 38.487 0.011 0.000 0.943 24 N HN 0.412 nan 8.380 nan 0.000 0.539 25 I N 0.317 120.927 120.570 0.067 0.000 2.335 25 I HA -0.239 3.931 4.170 0.001 0.000 0.251 25 I C 2.492 178.666 176.117 0.095 0.000 1.129 25 I CA 1.313 62.670 61.300 0.096 0.000 1.402 25 I CB -0.747 37.324 38.000 0.117 0.000 1.069 25 I HN 0.432 nan 8.210 nan 0.000 0.424 26 Q N 0.682 120.526 119.800 0.074 0.000 2.084 26 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 26 Q C 2.324 178.366 176.000 0.071 0.000 0.978 26 Q CA 2.090 57.934 55.803 0.067 0.000 0.844 26 Q CB 0.019 28.786 28.738 0.050 0.000 0.898 26 Q HN 0.496 nan 8.270 nan 0.000 0.426 27 A N 0.846 123.706 122.820 0.067 0.000 1.969 27 A HA -0.140 4.180 4.320 0.001 0.000 0.218 27 A C 2.005 179.650 177.584 0.101 0.000 1.169 27 A CA 1.016 53.094 52.037 0.069 0.000 0.635 27 A CB -0.732 18.300 19.000 0.054 0.000 0.810 27 A HN 0.566 nan 8.150 nan 0.000 0.445 28 L N -0.577 120.722 121.223 0.128 0.000 2.012 28 L HA -0.171 4.170 4.340 0.001 0.000 0.210 28 L C 2.369 179.375 176.870 0.228 0.000 1.073 28 L CA 1.582 56.541 54.840 0.199 0.000 0.748 28 L CB -0.263 41.926 42.059 0.217 0.000 0.891 28 L HN 0.411 nan 8.230 nan 0.000 0.431 29 L N 0.024 121.353 121.223 0.177 0.000 2.046 29 L HA -0.238 4.102 4.340 0.001 0.000 0.208 29 L C 2.818 179.748 176.870 0.100 0.000 1.077 29 L CA 1.226 56.157 54.840 0.152 0.000 0.747 29 L CB -0.692 41.434 42.059 0.111 0.000 0.896 29 L HN 0.292 nan 8.230 nan 0.000 0.432 30 K N 0.411 120.859 120.400 0.082 0.000 2.032 30 K HA -0.225 4.096 4.320 0.001 0.000 0.209 30 K C 1.638 178.264 176.600 0.043 0.000 1.048 30 K CA 2.021 58.340 56.287 0.052 0.000 0.927 30 K CB -0.346 32.183 32.500 0.048 0.000 0.712 30 K HN 0.274 nan 8.250 nan 0.000 0.441 31 D N 0.070 120.515 120.400 0.075 0.000 2.144 31 D HA -0.118 4.522 4.640 0.001 0.000 0.199 31 D C 1.963 178.248 176.300 -0.024 0.000 0.984 31 D CA 1.676 55.723 54.000 0.077 0.000 0.834 31 D CB -0.225 40.675 40.800 0.167 0.000 0.955 31 D HN 0.390 nan 8.370 nan 0.000 0.465 32 S N 0.057 115.726 115.700 -0.052 0.000 2.383 32 S HA -0.080 4.390 4.470 0.001 0.000 0.227 32 S C 2.192 176.663 174.600 -0.215 0.000 1.026 32 S CA 0.429 58.415 58.200 -0.356 0.000 0.981 32 S CB -0.507 62.626 63.200 -0.112 0.000 0.818 32 S HN 0.215 nan 8.310 nan 0.000 0.472 33 I N 1.209 121.734 120.570 -0.076 0.000 2.286 33 I HA -0.089 4.081 4.170 0.001 0.000 0.245 33 I C 2.518 178.592 176.117 -0.072 0.000 1.104 33 I CA 0.726 61.992 61.300 -0.057 0.000 1.397 33 I CB -0.381 37.608 38.000 -0.017 0.000 1.072 33 I HN 0.184 nan 8.210 nan 0.000 0.417 34 V N 0.486 120.367 119.914 -0.055 0.000 2.282 34 V HA -0.325 3.795 4.120 0.001 0.000 0.249 34 V C 2.565 178.623 176.094 -0.059 0.000 1.057 34 V CA 1.771 64.045 62.300 -0.042 0.000 1.032 34 V CB -0.613 31.202 31.823 -0.014 0.000 0.645 34 V HN 0.457 nan 8.190 nan 0.000 0.447 35 Q N -1.139 118.608 119.800 -0.088 0.000 2.050 35 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 35 Q C 2.249 178.188 176.000 -0.102 0.000 0.980 35 Q CA 1.395 57.178 55.803 -0.034 0.000 0.840 35 Q CB -0.750 27.925 28.738 -0.105 0.000 0.898 35 Q HN 0.440 nan 8.270 nan 0.000 0.424 36 L N 0.311 121.427 121.223 -0.178 0.000 2.043 36 L HA -0.201 4.139 4.340 0.001 0.000 0.212 36 L C 2.408 179.102 176.870 -0.294 0.000 1.075 36 L CA 1.588 56.216 54.840 -0.352 0.000 0.752 36 L CB -1.029 40.910 42.059 -0.200 0.000 0.891 36 L HN 0.262 nan 8.230 nan 0.000 0.432 37 C N -1.778 117.421 119.300 -0.169 0.000 2.448 37 C HA -0.070 4.390 4.460 0.001 0.000 0.280 37 C C 2.607 177.529 174.990 -0.113 0.000 1.398 37 C CA 1.070 60.014 59.018 -0.124 0.000 1.774 37 C CB -0.974 26.719 27.740 -0.078 0.000 1.888 37 C HN 0.563 nan 8.230 nan 0.000 0.519 38 T N 0.675 115.165 114.554 -0.107 0.000 2.851 38 T HA -0.018 4.333 4.350 0.001 0.000 0.262 38 T C 2.060 176.698 174.700 -0.104 0.000 1.043 38 T CA 1.556 63.612 62.100 -0.073 0.000 1.140 38 T CB -0.148 68.703 68.868 -0.028 0.000 0.872 38 T HN 0.611 nan 8.240 nan 0.000 0.446 39 A N 0.886 123.587 122.820 -0.199 0.000 1.911 39 A HA 0.197 4.517 4.320 0.001 0.000 0.212 39 A C 0.919 178.345 177.584 -0.263 0.000 1.189 39 A CA 0.097 51.983 52.037 -0.250 0.000 0.639 39 A CB -0.132 18.585 19.000 -0.472 0.000 0.839 39 A HN 0.455 nan 8.150 nan 0.000 0.449 40 R N -0.691 119.622 120.500 -0.312 0.000 3.022 40 R HA -0.122 4.218 4.340 0.001 0.000 0.248 40 R C -2.456 173.715 176.300 -0.214 0.000 0.874 40 R CA 0.404 56.364 56.100 -0.233 0.000 0.626 40 R CB -1.948 28.268 30.300 -0.139 0.000 1.255 40 R HN 0.412 nan 8.270 nan 0.000 0.496 41 P HA 0.067 nan 4.420 nan 0.000 0.275 41 P C 0.638 177.882 177.300 -0.093 0.000 1.228 41 P CA -0.296 62.694 63.100 -0.184 0.000 0.786 41 P CB 0.657 32.228 31.700 -0.215 0.000 0.927 42 E N 1.242 121.416 120.200 -0.043 0.000 2.086 42 E HA -0.211 4.139 4.350 0.001 0.000 0.200 42 E C 0.125 176.721 176.600 -0.008 0.000 1.012 42 E CA 1.364 57.752 56.400 -0.020 0.000 0.812 42 E CB 0.000 29.700 29.700 -0.001 0.000 0.743 42 E HN 0.397 nan 8.360 nan 0.000 0.453 43 R N 0.034 120.542 120.500 0.012 0.000 2.415 43 R HA 0.152 4.492 4.340 0.001 0.000 0.292 43 R C -2.176 174.167 176.300 0.071 0.000 1.295 43 R CA -1.394 54.729 56.100 0.038 0.000 1.137 43 R CB 1.288 31.620 30.300 0.053 0.000 1.135 43 R HN 0.026 nan 8.270 nan 0.000 0.560 44 P HA -0.124 nan 4.420 nan 0.000 0.219 44 P C 1.179 178.579 177.300 0.165 0.000 1.150 44 P CA 1.038 64.184 63.100 0.077 0.000 0.814 44 P CB 0.236 31.947 31.700 0.019 0.000 0.787 45 M N -0.253 119.421 119.600 0.123 0.000 2.086 45 M HA -0.064 4.417 4.480 0.001 0.000 0.261 45 M C 2.217 178.603 176.300 0.143 0.000 1.067 45 M CA 1.955 57.332 55.300 0.128 0.000 1.116 45 M CB -2.034 30.618 32.600 0.087 0.000 1.348 45 M HN -0.077 nan 8.290 nan 0.000 0.407 46 A N -0.091 122.806 122.820 0.128 0.000 1.908 46 A HA -0.217 4.103 4.320 0.001 0.000 0.218 46 A C 2.179 179.848 177.584 0.143 0.000 1.181 46 A CA 1.674 53.781 52.037 0.116 0.000 0.627 46 A CB -1.167 17.893 19.000 0.099 0.000 0.818 46 A HN 0.458 nan 8.150 nan 0.000 0.445 47 F N 0.378 120.349 119.950 0.036 0.000 2.113 47 F HA -0.098 4.429 4.527 -0.001 0.000 0.297 47 F C 1.920 177.748 175.800 0.046 0.000 1.103 47 F CA 1.680 59.695 58.000 0.025 0.000 1.248 47 F CB -0.186 38.808 39.000 -0.009 0.000 0.999 47 F HN 0.135 nan 8.300 nan 0.000 0.475 48 L N 0.158 121.519 121.223 0.231 0.000 2.083 48 L HA -0.211 4.129 4.340 0.001 0.000 0.209 48 L C 2.767 179.772 176.870 0.224 0.000 1.083 48 L CA 1.399 56.354 54.840 0.192 0.000 0.752 48 L CB -0.774 41.480 42.059 0.326 0.000 0.899 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 R N 0.835 121.444 120.500 0.181 0.000 2.094 49 R HA -0.227 4.114 4.340 0.001 0.000 0.239 49 R C 2.032 178.376 176.300 0.073 0.000 1.137 49 R CA 2.146 58.338 56.100 0.153 0.000 0.943 49 R CB -0.217 30.142 30.300 0.097 0.000 0.850 49 R HN 0.444 nan 8.270 nan 0.000 0.433 50 E N -0.871 119.312 120.200 -0.028 0.000 2.106 50 E HA -0.221 4.130 4.350 0.001 0.000 0.192 50 E C 1.795 178.297 176.600 -0.164 0.000 0.984 50 E CA 1.316 57.658 56.400 -0.097 0.000 0.806 50 E CB -0.286 29.333 29.700 -0.134 0.000 0.750 50 E HN 0.417 nan 8.360 nan 0.000 0.458 51 Y N 0.397 120.436 120.300 -0.434 0.000 2.145 51 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 51 Y C 1.722 177.384 175.900 -0.397 0.000 1.145 51 Y CA 1.560 59.339 58.100 -0.535 0.000 1.148 51 Y CB -0.270 37.723 38.460 -0.778 0.000 0.981 51 Y HN -0.065 nan 8.280 nan 0.000 0.507 52 F N 0.784 120.655 119.950 -0.131 0.000 2.206 52 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 52 F C 2.564 178.273 175.800 -0.152 0.000 1.090 52 F CA 1.590 59.485 58.000 -0.175 0.000 1.323 52 F CB -0.926 38.062 39.000 -0.020 0.000 1.028 52 F HN 0.171 nan 8.300 nan 0.000 0.492 53 E N 0.886 121.117 120.200 0.052 0.000 2.097 53 E HA -0.295 4.056 4.350 0.001 0.000 0.196 53 E C 2.337 178.904 176.600 -0.056 0.000 1.000 53 E CA 1.598 57.999 56.400 0.002 0.000 0.804 53 E CB -0.142 29.555 29.700 -0.004 0.000 0.740 53 E HN 0.344 nan 8.360 nan 0.000 0.454 54 K N 0.300 120.624 120.400 -0.126 0.000 2.026 54 K HA -0.144 4.176 4.320 0.001 0.000 0.208 54 K C 2.298 178.808 176.600 -0.149 0.000 1.048 54 K CA 1.260 57.461 56.287 -0.143 0.000 0.929 54 K CB -0.108 32.281 32.500 -0.186 0.000 0.713 54 K HN 0.220 nan 8.250 nan 0.000 0.439 55 L N 0.755 121.846 121.223 -0.220 0.000 2.141 55 L HA -0.138 4.202 4.340 0.001 0.000 0.209 55 L C 2.592 179.426 176.870 -0.061 0.000 1.094 55 L CA 1.183 55.923 54.840 -0.167 0.000 0.763 55 L CB -0.363 41.556 42.059 -0.232 0.000 0.908 55 L HN 0.386 nan 8.230 nan 0.000 0.437 56 E N 0.731 120.915 120.200 -0.027 0.000 2.110 56 E HA -0.249 4.101 4.350 0.001 0.000 0.193 56 E C 2.051 178.641 176.600 -0.016 0.000 0.988 56 E CA 1.231 57.628 56.400 -0.004 0.000 0.804 56 E CB 0.168 29.874 29.700 0.010 0.000 0.745 56 E HN 0.419 nan 8.360 nan 0.000 0.458 57 K N 0.250 120.633 120.400 -0.028 0.000 2.097 57 K HA -0.119 4.201 4.320 0.001 0.000 0.205 57 K C 2.111 178.695 176.600 -0.026 0.000 1.050 57 K CA 1.364 57.635 56.287 -0.026 0.000 0.938 57 K CB 0.005 32.487 32.500 -0.031 0.000 0.718 57 K HN 0.192 nan 8.250 nan 0.000 0.442 58 E N 1.006 121.185 120.200 -0.036 0.000 2.051 58 E HA -0.165 4.186 4.350 0.001 0.000 0.192 58 E C 1.363 177.951 176.600 -0.019 0.000 0.991 58 E CA 0.912 57.294 56.400 -0.031 0.000 0.799 58 E CB 0.063 29.738 29.700 -0.042 0.000 0.748 58 E HN 0.246 nan 8.360 nan 0.000 0.449 59 E N -0.308 119.882 120.200 -0.015 0.000 2.505 59 E HA -0.018 4.332 4.350 0.001 0.000 0.197 59 E C 0.986 177.585 176.600 -0.002 0.000 1.111 59 E CA 0.285 56.682 56.400 -0.005 0.000 0.887 59 E CB 0.576 30.278 29.700 0.004 0.000 0.913 59 E HN 0.221 nan 8.360 nan 0.000 0.517 60 A N 0.334 123.151 122.820 -0.006 0.000 2.074 60 A HA 0.347 4.667 4.320 0.001 0.000 0.200 60 A C 1.233 178.814 177.584 -0.005 0.000 1.335 60 A CA 0.921 52.955 52.037 -0.004 0.000 0.922 60 A CB 0.497 19.494 19.000 -0.005 0.000 0.972 60 A HN 0.165 nan 8.150 nan 0.000 0.475 61 K N 0.000 120.395 120.400 -0.008 0.000 0.000 61 K HA 0.000 4.320 4.320 0.001 0.000 0.000 61 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 61 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 61 K HN 0.000 nan 8.250 nan 0.000 0.000