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 1krl_1_A DATA FIRST_RESID 101 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 101 R HA 0.000 nan 4.340 nan 0.000 0.208 101 R C 0.000 176.244 176.300 -0.093 0.000 0.893 101 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 101 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 102 E N 0.620 120.747 120.200 -0.122 0.000 3.597 102 E HA 0.407 4.762 4.350 0.008 0.000 0.372 102 E C -0.361 176.176 176.600 -0.105 0.000 0.630 102 E CA -0.682 55.634 56.400 -0.140 0.000 2.363 102 E CB 0.268 29.849 29.700 -0.198 0.000 2.062 102 E HN 0.416 nan 8.360 nan 0.000 0.569 103 I N 2.304 122.678 120.570 -0.328 0.000 3.353 103 I HA -0.186 3.989 4.170 0.008 0.000 0.323 103 I C 1.108 176.989 176.117 -0.393 0.000 1.254 103 I CA 0.350 61.383 61.300 -0.445 0.000 1.395 103 I CB -0.101 37.447 38.000 -0.753 0.000 1.387 103 I HN 0.522 nan 8.210 nan 0.000 0.504 104 K N 5.388 125.639 120.400 -0.247 0.000 2.062 104 K HA 0.092 4.417 4.320 0.008 0.000 0.205 104 K C 0.719 177.244 176.600 -0.125 0.000 1.051 104 K CA 1.337 57.540 56.287 -0.140 0.000 0.941 104 K CB 0.139 32.578 32.500 -0.102 0.000 0.719 104 K HN 0.874 nan 8.250 nan 0.000 0.440 105 G N -2.832 105.813 108.800 -0.258 0.000 2.341 105 G HA2 0.328 4.293 3.960 0.008 0.000 0.299 105 G HA3 0.328 4.293 3.960 0.008 0.000 0.299 105 G C -1.668 172.923 174.900 -0.514 0.000 1.274 105 G CA -0.857 44.062 45.100 -0.302 0.000 0.853 105 G HN 0.032 nan 8.290 nan 0.000 0.493 106 Y N -0.497 119.789 120.300 -0.024 0.000 2.633 106 Y HA 0.767 5.323 4.550 0.010 0.000 0.339 106 Y C -0.007 175.736 175.900 -0.261 0.000 1.045 106 Y CA -0.784 57.201 58.100 -0.191 0.000 1.098 106 Y CB 2.667 40.923 38.460 -0.339 0.000 1.296 106 Y HN 0.490 nan 8.280 nan 0.000 0.494 107 E N 0.670 120.750 120.200 -0.200 0.000 2.263 107 E HA 0.369 4.724 4.350 0.008 0.000 0.268 107 E C -2.036 174.370 176.600 -0.324 0.000 0.884 107 E CA -0.673 55.623 56.400 -0.174 0.000 0.766 107 E CB 1.409 31.070 29.700 -0.066 0.000 1.196 107 E HN 0.488 nan 8.360 nan 0.000 0.416 108 Y N 1.626 121.957 120.300 0.052 0.000 2.341 108 Y HA 0.301 4.855 4.550 0.007 0.000 0.337 108 Y C 0.096 175.993 175.900 -0.006 0.000 1.014 108 Y CA -0.706 57.406 58.100 0.020 0.000 1.111 108 Y CB 1.587 40.057 38.460 0.016 0.000 1.194 108 Y HN 0.276 nan 8.280 nan 0.000 0.462 109 Q N 3.970 123.832 119.800 0.104 0.000 2.368 109 Q HA 0.504 4.849 4.340 0.008 0.000 0.263 109 Q C -1.497 174.492 176.000 -0.017 0.000 1.009 109 Q CA -0.777 55.027 55.803 0.002 0.000 0.818 109 Q CB 1.673 30.384 28.738 -0.045 0.000 1.239 109 Q HN 0.506 nan 8.270 nan 0.000 0.464 110 L N 1.726 122.913 121.223 -0.060 0.000 2.319 110 L HA 0.484 4.829 4.340 0.008 0.000 0.267 110 L C -1.087 175.684 176.870 -0.166 0.000 1.011 110 L CA -0.673 54.136 54.840 -0.050 0.000 0.818 110 L CB 0.980 43.040 42.059 0.002 0.000 1.316 110 L HN 0.462 nan 8.230 nan 0.000 0.432 111 Y N 1.036 121.294 120.300 -0.070 0.000 2.356 111 Y HA 0.629 5.204 4.550 0.042 0.000 0.334 111 Y C -0.336 175.486 175.900 -0.130 0.000 0.958 111 Y CA -0.527 57.493 58.100 -0.133 0.000 1.196 111 Y CB 1.965 40.340 38.460 -0.142 0.000 1.137 111 Y HN 0.241 nan 8.280 nan 0.000 0.485 112 V N 6.112 126.032 119.914 0.009 0.000 2.531 112 V HA 0.467 4.591 4.120 0.008 0.000 0.301 112 V C -1.486 174.655 176.094 0.078 0.000 1.034 112 V CA -0.870 61.461 62.300 0.053 0.000 0.865 112 V CB 1.088 32.966 31.823 0.092 0.000 0.995 112 V HN 0.644 nan 8.190 nan 0.000 0.424 113 Y N 4.960 125.365 120.300 0.174 0.000 2.336 113 Y HA 0.684 5.211 4.550 -0.038 0.000 0.335 113 Y C 0.612 176.655 175.900 0.237 0.000 1.046 113 Y CA 0.410 58.618 58.100 0.179 0.000 1.198 113 Y CB 1.658 40.176 38.460 0.096 0.000 1.182 113 Y HN 0.868 nan 8.280 nan 0.000 0.502 114 A N 1.829 124.962 122.820 0.523 0.000 2.427 114 A HA 0.546 4.871 4.320 0.008 0.000 0.298 114 A C 0.177 178.008 177.584 0.411 0.000 1.036 114 A CA -0.650 51.634 52.037 0.412 0.000 0.701 114 A CB 0.831 20.060 19.000 0.381 0.000 1.250 114 A HN 0.791 nan 8.150 nan 0.000 0.412 115 S N 1.725 117.575 115.700 0.250 0.000 3.641 115 S HA -0.177 4.298 4.470 0.008 0.000 0.346 115 S C 0.268 174.976 174.600 0.180 0.000 1.074 115 S CA 1.498 59.813 58.200 0.192 0.000 1.026 115 S CB -1.326 61.994 63.200 0.200 0.000 0.908 115 S HN 1.284 nan 8.310 nan 0.000 0.479 116 D N -1.128 119.374 120.400 0.170 0.000 3.079 116 D HA -0.161 4.484 4.640 0.008 0.000 0.214 116 D C 0.077 176.493 176.300 0.193 0.000 1.145 116 D CA 1.980 56.044 54.000 0.106 0.000 0.958 116 D CB -0.575 40.243 40.800 0.030 0.000 1.117 116 D HN 0.704 nan 8.370 nan 0.000 0.416 117 K N -0.189 120.366 120.400 0.259 0.000 2.203 117 K HA 0.577 4.902 4.320 0.008 0.000 0.251 117 K C -0.461 176.097 176.600 -0.070 0.000 0.944 117 K CA -1.163 55.156 56.287 0.053 0.000 0.829 117 K CB 2.234 34.651 32.500 -0.139 0.000 1.125 117 K HN -0.095 nan 8.250 nan 0.000 0.430 118 L N 3.264 124.296 121.223 -0.319 0.000 2.265 118 L HA 0.434 4.779 4.340 0.008 0.000 0.288 118 L C -1.424 175.085 176.870 -0.602 0.000 1.058 118 L CA 0.203 54.729 54.840 -0.523 0.000 0.809 118 L CB -0.043 41.705 42.059 -0.518 0.000 1.179 118 L HN 0.440 nan 8.230 nan 0.000 0.429 119 F N 3.965 123.787 119.950 -0.213 0.000 2.579 119 F HA 0.647 5.179 4.527 0.008 0.000 0.324 119 F C 0.239 175.798 175.800 -0.402 0.000 1.058 119 F CA -0.957 56.841 58.000 -0.337 0.000 0.944 119 F CB 1.366 39.994 39.000 -0.620 0.000 1.245 119 F HN 0.183 nan 8.300 nan 0.000 0.477 120 R N 1.612 121.954 120.500 -0.263 0.000 2.343 120 R HA 0.750 5.094 4.340 0.008 0.000 0.320 120 R C -1.188 174.882 176.300 -0.383 0.000 0.956 120 R CA -0.704 55.180 56.100 -0.359 0.000 0.836 120 R CB 1.511 31.605 30.300 -0.344 0.000 1.151 120 R HN 0.757 nan 8.270 nan 0.000 0.450 121 A N 3.195 125.824 122.820 -0.318 0.000 2.343 121 A HA 0.511 4.836 4.320 0.008 0.000 0.316 121 A C -1.061 176.487 177.584 -0.061 0.000 1.104 121 A CA -0.779 51.143 52.037 -0.192 0.000 0.768 121 A CB 1.176 20.101 19.000 -0.125 0.000 1.213 121 A HN 0.488 nan 8.150 nan 0.000 0.456 122 D N 1.573 121.973 120.400 0.000 0.000 2.278 122 D HA 0.624 5.268 4.640 0.008 0.000 0.245 122 D C -0.714 175.636 176.300 0.084 0.000 1.052 122 D CA 0.311 54.331 54.000 0.033 0.000 0.834 122 D CB 1.567 42.374 40.800 0.011 0.000 1.194 122 D HN 0.409 nan 8.370 nan 0.000 0.481 123 I N 1.144 121.792 120.570 0.131 0.000 2.498 123 I HA 0.220 4.394 4.170 0.008 0.000 0.290 123 I C 0.266 176.499 176.117 0.194 0.000 1.032 123 I CA -0.771 60.629 61.300 0.167 0.000 1.073 123 I CB 1.923 40.044 38.000 0.202 0.000 1.251 123 I HN 0.218 nan 8.210 nan 0.000 0.426 124 S N 4.228 120.012 115.700 0.140 0.000 2.616 124 S HA 0.628 5.103 4.470 0.008 0.000 0.277 124 S C -0.565 174.140 174.600 0.174 0.000 1.234 124 S CA -0.557 57.714 58.200 0.118 0.000 1.028 124 S CB 1.996 65.236 63.200 0.067 0.000 0.988 124 S HN 0.727 nan 8.310 nan 0.000 0.522 125 E N 0.914 121.227 120.200 0.188 0.000 2.294 125 E HA 0.179 4.534 4.350 0.008 0.000 0.272 125 E C -1.805 174.904 176.600 0.181 0.000 0.896 125 E CA -0.454 56.086 56.400 0.233 0.000 0.802 125 E CB 1.427 31.385 29.700 0.429 0.000 1.267 125 E HN 0.777 nan 8.360 nan 0.000 0.406 126 D N 2.684 123.155 120.400 0.118 0.000 2.455 126 D HA -0.083 4.562 4.640 0.008 0.000 0.241 126 D C 0.741 177.107 176.300 0.110 0.000 1.138 126 D CA 0.344 54.395 54.000 0.085 0.000 0.877 126 D CB 0.584 41.418 40.800 0.057 0.000 1.187 126 D HN 0.471 nan 8.370 nan 0.000 0.451 127 Y N 4.190 124.468 120.300 -0.037 0.000 2.097 127 Y HA -0.199 4.356 4.550 0.007 0.000 0.282 127 Y C 2.125 178.050 175.900 0.041 0.000 1.152 127 Y CA 2.150 60.232 58.100 -0.030 0.000 1.136 127 Y CB -0.105 38.267 38.460 -0.147 0.000 0.975 127 Y HN 0.515 nan 8.280 nan 0.000 0.498 128 K N -0.837 119.529 120.400 -0.057 0.000 1.991 128 K HA -0.142 4.183 4.320 0.008 0.000 0.207 128 K C 2.049 178.595 176.600 -0.090 0.000 1.045 128 K CA 2.117 58.336 56.287 -0.113 0.000 0.937 128 K CB -0.445 32.063 32.500 0.013 0.000 0.720 128 K HN 0.492 nan 8.250 nan 0.000 0.438 129 T N -2.268 112.269 114.554 -0.028 0.000 3.043 129 T HA 0.097 4.452 4.350 0.008 0.000 0.263 129 T C 0.522 175.219 174.700 -0.004 0.000 1.094 129 T CA 0.450 62.542 62.100 -0.013 0.000 1.127 129 T CB -0.006 68.865 68.868 0.005 0.000 0.905 129 T HN 0.333 nan 8.240 nan 0.000 0.490 130 R N 0.369 120.877 120.500 0.014 0.000 3.872 130 R HA -0.074 4.271 4.340 0.008 0.000 0.341 130 R C 0.544 176.877 176.300 0.055 0.000 1.172 130 R CA 0.638 56.767 56.100 0.049 0.000 0.901 130 R CB -2.312 28.002 30.300 0.024 0.000 1.422 130 R HN 0.700 nan 8.270 nan 0.000 0.523 131 G N 0.765 109.594 108.800 0.048 0.000 2.334 131 G HA2 0.329 4.294 3.960 0.008 0.000 0.261 131 G HA3 0.329 4.294 3.960 0.008 0.000 0.261 131 G C -0.156 174.783 174.900 0.064 0.000 1.257 131 G CA -0.329 44.797 45.100 0.044 0.000 0.935 131 G HN 0.139 nan 8.290 nan 0.000 0.480 132 R N 1.432 121.967 120.500 0.059 0.000 2.604 132 R HA 0.606 4.951 4.340 0.008 0.000 0.287 132 R C -0.182 176.153 176.300 0.058 0.000 0.970 132 R CA -0.762 55.384 56.100 0.076 0.000 0.946 132 R CB 1.972 32.314 30.300 0.070 0.000 1.127 132 R HN 0.540 nan 8.270 nan 0.000 0.473 133 K N 2.049 122.491 120.400 0.069 0.000 2.501 133 K HA 0.261 4.586 4.320 0.008 0.000 0.252 133 K C -1.553 175.084 176.600 0.063 0.000 0.934 133 K CA -0.864 55.454 56.287 0.052 0.000 0.797 133 K CB 1.457 33.983 32.500 0.043 0.000 1.270 133 K HN 0.298 nan 8.250 nan 0.000 0.431 134 L N 6.305 127.559 121.223 0.052 0.000 2.369 134 L HA 0.228 4.572 4.340 0.008 0.000 0.279 134 L C 0.006 176.913 176.870 0.063 0.000 1.108 134 L CA 0.344 55.225 54.840 0.069 0.000 0.852 134 L CB 0.365 42.459 42.059 0.058 0.000 1.169 134 L HN 0.870 nan 8.230 nan 0.000 0.452 135 L N 4.369 125.634 121.223 0.070 0.000 2.168 135 L HA 0.238 4.583 4.340 0.008 0.000 0.203 135 L C 0.729 177.634 176.870 0.058 0.000 1.078 135 L CA 0.453 55.325 54.840 0.053 0.000 0.780 135 L CB -0.168 41.917 42.059 0.043 0.000 0.939 135 L HN 0.592 nan 8.230 nan 0.000 0.451 136 R N -1.145 119.402 120.500 0.077 0.000 2.707 136 R HA 0.453 4.798 4.340 0.008 0.000 0.272 136 R C -1.850 174.542 176.300 0.153 0.000 1.011 136 R CA -0.581 55.572 56.100 0.088 0.000 0.893 136 R CB 2.416 32.738 30.300 0.037 0.000 1.233 136 R HN -0.207 nan 8.270 nan 0.000 0.464 137 F N 1.760 121.704 119.950 -0.010 0.000 2.915 137 F HA 0.430 4.964 4.527 0.012 0.000 0.350 137 F C -1.612 174.206 175.800 0.030 0.000 1.248 137 F CA -0.384 57.606 58.000 -0.016 0.000 1.084 137 F CB 1.450 40.403 39.000 -0.077 0.000 1.391 137 F HN 0.519 nan 8.300 nan 0.000 0.548 138 N N 2.928 121.627 118.700 -0.001 0.000 2.225 138 N HA 0.908 5.653 4.740 0.008 0.000 0.298 138 N C -0.624 175.000 175.510 0.190 0.000 1.076 138 N CA -0.841 52.292 53.050 0.137 0.000 0.792 138 N CB 2.447 40.966 38.487 0.054 0.000 1.498 138 N HN 0.824 nan 8.380 nan 0.000 0.474 139 G N 0.505 109.479 108.800 0.290 0.000 2.322 139 G HA2 0.375 4.340 3.960 0.008 0.000 0.295 139 G HA3 0.375 4.340 3.960 0.008 0.000 0.295 139 G C -3.076 171.840 174.900 0.027 0.000 1.369 139 G CA -0.735 44.402 45.100 0.063 0.000 0.821 139 G HN 0.374 nan 8.290 nan 0.000 0.536 140 P HA 0.488 nan 4.420 nan 0.000 0.275 140 P C -0.056 177.133 177.300 -0.185 0.000 1.228 140 P CA -0.433 62.443 63.100 -0.374 0.000 0.786 140 P CB 1.405 32.939 31.700 -0.276 0.000 0.927 141 V N -0.164 119.642 119.914 -0.180 0.000 2.919 141 V HA 0.721 4.846 4.120 0.008 0.000 0.316 141 V C -2.404 173.663 176.094 -0.045 0.000 1.077 141 V CA -2.598 59.662 62.300 -0.066 0.000 0.977 141 V CB 1.330 33.146 31.823 -0.011 0.000 1.039 141 V HN 0.430 nan 8.190 nan 0.000 0.441 142 P HA 0.310 nan 4.420 nan 0.000 0.272 142 P C -2.642 174.636 177.300 -0.036 0.000 1.230 142 P CA -1.033 62.055 63.100 -0.019 0.000 0.788 142 P CB -0.171 31.525 31.700 -0.007 0.000 0.949 143 P HA 0.157 nan 4.420 nan 0.000 0.269 143 P C -2.116 175.058 177.300 -0.209 0.000 1.215 143 P CA -1.010 61.994 63.100 -0.160 0.000 0.780 143 P CB -0.844 30.807 31.700 -0.080 0.000 0.898 144 P HA 0.000 nan 4.420 nan 0.000 0.000 144 P CA 0.000 62.894 63.100 -0.343 0.000 0.000 144 P CB 0.000 31.316 31.700 -0.641 0.000 0.000