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_B DATA FIRST_RESID 101 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 101 G C 0.000 174.962 174.900 0.103 0.000 0.946 101 G CA 0.000 45.153 45.100 0.088 0.000 0.502 102 E N -0.908 119.330 120.200 0.063 0.000 4.308 102 E HA -0.222 4.120 4.350 -0.015 0.000 0.178 102 E C -0.373 176.092 176.600 -0.224 0.000 1.202 102 E CA 2.401 58.781 56.400 -0.034 0.000 2.440 102 E CB -1.480 28.270 29.700 0.084 0.000 1.767 102 E HN 0.855 nan 8.360 nan 0.000 0.455 103 W N 2.012 123.334 121.300 0.038 0.000 2.683 103 W HA 0.562 5.213 4.660 -0.015 0.000 0.329 103 W C -0.541 175.992 176.519 0.023 0.000 1.037 103 W CA 0.055 57.415 57.345 0.024 0.000 1.232 103 W CB 1.489 30.964 29.460 0.025 0.000 1.390 103 W HN 0.357 nan 8.180 nan 0.000 0.465 104 E N 2.704 123.103 120.200 0.333 0.000 2.390 104 E HA 0.471 4.813 4.350 -0.015 0.000 0.277 104 E C -1.296 175.411 176.600 0.178 0.000 0.939 104 E CA -0.943 55.574 56.400 0.195 0.000 0.769 104 E CB 1.823 31.591 29.700 0.113 0.000 1.251 104 E HN 0.123 nan 8.360 nan 0.000 0.450 105 I N 3.468 124.108 120.570 0.118 0.000 2.395 105 I HA 0.304 4.466 4.170 -0.015 0.000 0.289 105 I C 0.608 176.773 176.117 0.080 0.000 1.023 105 I CA -0.545 60.811 61.300 0.094 0.000 1.350 105 I CB 0.280 38.316 38.000 0.061 0.000 1.409 105 I HN 0.607 nan 8.210 nan 0.000 0.507 106 I N 2.398 123.019 120.570 0.086 0.000 2.982 106 I HA 0.605 4.766 4.170 -0.015 0.000 0.312 106 I C -0.254 175.906 176.117 0.073 0.000 1.041 106 I CA -1.009 60.336 61.300 0.075 0.000 1.053 106 I CB 1.869 39.923 38.000 0.091 0.000 1.248 106 I HN 0.533 nan 8.210 nan 0.000 0.471 107 D N 2.088 122.528 120.400 0.067 0.000 2.414 107 D HA 0.234 4.865 4.640 -0.015 0.000 0.251 107 D C 0.504 176.856 176.300 0.086 0.000 1.252 107 D CA -0.449 53.590 54.000 0.065 0.000 0.999 107 D CB 0.898 41.729 40.800 0.053 0.000 1.093 107 D HN 0.715 nan 8.370 nan 0.000 0.515 108 I N -3.461 117.155 120.570 0.077 0.000 3.637 108 I HA 0.471 4.632 4.170 -0.015 0.000 0.342 108 I C 0.627 176.800 176.117 0.092 0.000 1.545 108 I CA -0.937 60.415 61.300 0.087 0.000 1.126 108 I CB 0.083 38.124 38.000 0.068 0.000 1.375 108 I HN 0.322 nan 8.210 nan 0.000 0.467 109 G N 2.158 111.018 108.800 0.101 0.000 2.570 109 G HA2 0.257 4.209 3.960 -0.015 0.000 0.276 109 G HA3 0.257 4.209 3.960 -0.015 0.000 0.276 109 G C -1.617 173.355 174.900 0.120 0.000 1.346 109 G CA -0.831 44.328 45.100 0.099 0.000 1.034 109 G HN 0.114 nan 8.290 nan 0.000 0.512 110 P HA -0.238 nan 4.420 nan 0.000 0.217 110 P C 1.682 179.045 177.300 0.105 0.000 1.158 110 P CA 1.311 64.469 63.100 0.097 0.000 0.887 110 P CB -0.057 31.697 31.700 0.089 0.000 0.792 111 F N 0.021 119.976 119.950 0.010 0.000 2.091 111 F HA -0.241 4.275 4.527 -0.017 0.000 0.299 111 F C 2.076 177.879 175.800 0.006 0.000 1.103 111 F CA 2.105 60.103 58.000 -0.002 0.000 1.228 111 F CB -1.111 37.886 39.000 -0.006 0.000 0.984 111 F HN -0.109 nan 8.300 nan 0.000 0.477 112 T N 0.293 114.918 114.554 0.117 0.000 2.821 112 T HA -0.168 4.174 4.350 -0.015 0.000 0.267 112 T C 1.863 176.567 174.700 0.007 0.000 1.046 112 T CA 1.279 63.408 62.100 0.047 0.000 1.139 112 T CB -0.210 68.741 68.868 0.138 0.000 0.871 112 T HN 0.266 nan 8.240 nan 0.000 0.454 113 Q N 1.397 121.229 119.800 0.053 0.000 2.084 113 Q HA -0.043 4.288 4.340 -0.015 0.000 0.202 113 Q C 2.172 178.123 176.000 -0.081 0.000 0.978 113 Q CA 1.089 56.959 55.803 0.112 0.000 0.844 113 Q CB -0.529 28.300 28.738 0.153 0.000 0.898 113 Q HN 0.500 nan 8.270 nan 0.000 0.426 114 N N 0.511 119.115 118.700 -0.161 0.000 2.309 114 N HA -0.054 4.677 4.740 -0.015 0.000 0.182 114 N C 1.938 177.303 175.510 -0.242 0.000 1.018 114 N CA 0.509 53.412 53.050 -0.245 0.000 0.876 114 N CB -0.174 38.181 38.487 -0.220 0.000 0.972 114 N HN 0.217 nan 8.380 nan 0.000 0.434 115 L N 0.358 121.427 121.223 -0.257 0.000 2.056 115 L HA -0.059 4.272 4.340 -0.015 0.000 0.207 115 L C 2.353 179.219 176.870 -0.007 0.000 1.078 115 L CA 1.215 55.955 54.840 -0.166 0.000 0.749 115 L CB -0.671 41.275 42.059 -0.189 0.000 0.901 115 L HN 0.198 nan 8.230 nan 0.000 0.433 116 G N -0.637 108.156 108.800 -0.013 0.000 2.418 116 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.217 116 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.217 116 G C 1.701 176.528 174.900 -0.122 0.000 1.158 116 G CA 0.383 45.551 45.100 0.113 0.000 0.771 116 G HN 0.120 nan 8.290 nan 0.000 0.545 117 K N 0.095 120.119 120.400 -0.627 0.000 2.057 117 K HA -0.099 4.212 4.320 -0.015 0.000 0.207 117 K C 2.172 178.618 176.600 -0.258 0.000 1.049 117 K CA 1.073 56.898 56.287 -0.770 0.000 0.931 117 K CB -0.432 31.600 32.500 -0.781 0.000 0.714 117 K HN 0.328 nan 8.250 nan 0.000 0.440 118 F N 1.384 121.184 119.950 -0.250 0.000 2.134 118 F HA -0.168 4.349 4.527 -0.017 0.000 0.299 118 F C 2.071 177.819 175.800 -0.087 0.000 1.097 118 F CA 1.667 59.578 58.000 -0.149 0.000 1.264 118 F CB -0.477 38.437 39.000 -0.144 0.000 1.001 118 F HN 0.068 nan 8.300 nan 0.000 0.479 119 A N 0.040 122.819 122.820 -0.068 0.000 1.908 119 A HA -0.143 4.169 4.320 -0.015 0.000 0.218 119 A C 2.285 179.784 177.584 -0.141 0.000 1.181 119 A CA 2.133 54.107 52.037 -0.105 0.000 0.627 119 A CB -1.417 17.620 19.000 0.061 0.000 0.818 119 A HN 0.296 nan 8.150 nan 0.000 0.445 120 V N 0.520 120.397 119.914 -0.062 0.000 2.427 120 V HA -0.211 3.900 4.120 -0.015 0.000 0.248 120 V C 2.119 178.165 176.094 -0.081 0.000 1.051 120 V CA 2.178 64.470 62.300 -0.013 0.000 1.048 120 V CB -0.810 31.087 31.823 0.124 0.000 0.666 120 V HN 0.480 nan 8.190 nan 0.000 0.456 121 D N -0.233 120.071 120.400 -0.160 0.000 2.117 121 D HA -0.131 4.500 4.640 -0.015 0.000 0.197 121 D C 2.299 178.470 176.300 -0.215 0.000 0.987 121 D CA 1.004 54.902 54.000 -0.170 0.000 0.829 121 D CB -0.142 40.543 40.800 -0.191 0.000 0.961 121 D HN 0.391 nan 8.370 nan 0.000 0.460 122 E N 0.555 120.534 120.200 -0.369 0.000 2.072 122 E HA -0.170 4.171 4.350 -0.015 0.000 0.191 122 E C 2.013 178.516 176.600 -0.161 0.000 0.985 122 E CA 0.719 56.917 56.400 -0.337 0.000 0.801 122 E CB -0.162 29.219 29.700 -0.530 0.000 0.750 122 E HN 0.247 nan 8.360 nan 0.000 0.452 123 E N 1.303 121.435 120.200 -0.114 0.000 2.153 123 E HA -0.134 4.207 4.350 -0.015 0.000 0.194 123 E C 1.667 178.270 176.600 0.004 0.000 0.988 123 E CA 0.915 57.307 56.400 -0.012 0.000 0.811 123 E CB -0.208 29.516 29.700 0.040 0.000 0.746 123 E HN 0.072 nan 8.360 nan 0.000 0.466 124 N N 0.385 119.073 118.700 -0.020 0.000 2.223 124 N HA -0.105 4.627 4.740 -0.015 0.000 0.185 124 N C 1.353 176.852 175.510 -0.020 0.000 1.016 124 N CA 0.987 54.032 53.050 -0.007 0.000 0.863 124 N CB -0.026 38.453 38.487 -0.013 0.000 0.983 124 N HN 0.266 nan 8.380 nan 0.000 0.429 125 K N 0.311 120.686 120.400 -0.041 0.000 2.103 125 K HA 0.042 4.353 4.320 -0.015 0.000 0.204 125 K C 2.010 178.594 176.600 -0.028 0.000 1.052 125 K CA 0.677 56.941 56.287 -0.037 0.000 0.945 125 K CB 0.054 32.523 32.500 -0.051 0.000 0.722 125 K HN 0.159 nan 8.250 nan 0.000 0.443 126 I N 0.107 120.662 120.570 -0.026 0.000 2.202 126 I HA -0.139 4.022 4.170 -0.015 0.000 0.242 126 I C 1.600 177.702 176.117 -0.025 0.000 1.091 126 I CA 1.339 62.626 61.300 -0.022 0.000 1.368 126 I CB -0.314 37.679 38.000 -0.013 0.000 1.058 126 I HN 0.465 nan 8.210 nan 0.000 0.410 127 G N 0.328 109.120 108.800 -0.014 0.000 2.176 127 G HA2 -0.377 3.575 3.960 -0.015 0.000 0.253 127 G HA3 -0.377 3.575 3.960 -0.015 0.000 0.253 127 G C 0.982 175.847 174.900 -0.060 0.000 0.979 127 G CA 0.649 45.737 45.100 -0.021 0.000 0.641 127 G HN 0.430 nan 8.290 nan 0.000 0.530 128 Q N -0.922 118.814 119.800 -0.108 0.000 2.234 128 Q HA -0.066 4.265 4.340 -0.015 0.000 0.206 128 Q C 1.317 177.025 176.000 -0.486 0.000 0.980 128 Q CA 1.716 57.335 55.803 -0.307 0.000 0.869 128 Q CB -0.117 28.382 28.738 -0.399 0.000 0.912 128 Q HN 0.741 nan 8.270 nan 0.000 0.436 129 Y N -0.617 119.677 120.300 -0.009 0.000 2.720 129 Y HA 0.375 4.920 4.550 -0.008 0.000 0.268 129 Y C 0.872 176.768 175.900 -0.007 0.000 1.142 129 Y CA 0.045 58.141 58.100 -0.007 0.000 1.193 129 Y CB 0.814 39.271 38.460 -0.005 0.000 1.176 129 Y HN 0.283 nan 8.280 nan 0.000 0.542 130 G N 1.017 109.852 108.800 0.058 0.000 2.598 130 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.244 130 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.244 130 G C -0.504 174.426 174.900 0.051 0.000 1.302 130 G CA -0.914 44.211 45.100 0.042 0.000 0.903 130 G HN 0.127 nan 8.290 nan 0.000 0.575 131 R N 0.020 120.542 120.500 0.037 0.000 2.234 131 R HA 0.533 4.865 4.340 -0.015 0.000 0.324 131 R C 0.188 176.511 176.300 0.039 0.000 1.054 131 R CA -0.298 55.822 56.100 0.032 0.000 0.912 131 R CB 0.099 30.411 30.300 0.020 0.000 1.030 131 R HN 0.469 nan 8.270 nan 0.000 0.455 132 L N 1.516 122.765 121.223 0.043 0.000 2.334 132 L HA 0.464 4.795 4.340 -0.015 0.000 0.276 132 L C 0.697 177.594 176.870 0.046 0.000 1.014 132 L CA -0.778 54.087 54.840 0.042 0.000 0.815 132 L CB 2.066 44.153 42.059 0.046 0.000 1.268 132 L HN 0.541 nan 8.230 nan 0.000 0.428 133 T N 0.590 115.167 114.554 0.039 0.000 2.791 133 T HA 0.363 4.704 4.350 -0.015 0.000 0.288 133 T C -0.477 174.264 174.700 0.068 0.000 0.999 133 T CA -0.504 61.631 62.100 0.059 0.000 0.952 133 T CB 0.377 69.267 68.868 0.036 0.000 0.938 133 T HN 0.321 nan 8.240 nan 0.000 0.444 134 F N 5.171 125.111 119.950 -0.017 0.000 2.612 134 F HA 0.176 4.702 4.527 -0.001 0.000 0.389 134 F C 0.859 176.651 175.800 -0.014 0.000 1.055 134 F CA 0.612 58.601 58.000 -0.018 0.000 1.232 134 F CB 0.360 39.350 39.000 -0.016 0.000 1.044 134 F HN 0.819 nan 8.300 nan 0.000 0.560 135 N N 3.768 121.975 118.700 -0.823 0.000 2.622 135 N HA 0.186 4.918 4.740 -0.015 0.000 0.213 135 N C -1.058 173.874 175.510 -0.964 0.000 1.037 135 N CA -0.050 52.623 53.050 -0.630 0.000 0.999 135 N CB 0.161 38.441 38.487 -0.345 0.000 1.342 135 N HN 0.601 nan 8.380 nan 0.000 0.465 136 K N -0.695 119.072 120.400 -1.055 0.000 2.736 136 K HA 0.344 4.656 4.320 -0.015 0.000 0.290 136 K C -1.985 174.445 176.600 -0.283 0.000 1.033 136 K CA -0.765 55.151 56.287 -0.618 0.000 0.852 136 K CB 1.338 33.694 32.500 -0.240 0.000 1.494 136 K HN -0.233 nan 8.250 nan 0.000 0.378 137 V N 2.270 122.185 119.914 0.002 0.000 2.472 137 V HA 0.537 4.648 4.120 -0.015 0.000 0.290 137 V C 0.228 176.338 176.094 0.027 0.000 1.037 137 V CA -0.637 61.701 62.300 0.062 0.000 0.908 137 V CB 1.042 32.955 31.823 0.149 0.000 0.985 137 V HN 0.726 nan 8.190 nan 0.000 0.454 138 I N 1.513 122.091 120.570 0.013 0.000 3.067 138 I HA 0.716 4.877 4.170 -0.015 0.000 0.312 138 I C -0.003 176.126 176.117 0.020 0.000 1.073 138 I CA -1.300 60.005 61.300 0.008 0.000 1.016 138 I CB 1.775 39.768 38.000 -0.012 0.000 1.227 138 I HN 0.394 nan 8.210 nan 0.000 0.456 139 R N 1.845 122.355 120.500 0.018 0.000 2.582 139 R HA 0.451 4.782 4.340 -0.015 0.000 0.271 139 R C -2.207 174.100 176.300 0.011 0.000 1.078 139 R CA -1.212 54.901 56.100 0.021 0.000 1.127 139 R CB 0.048 30.360 30.300 0.019 0.000 1.038 139 R HN 0.569 nan 8.270 nan 0.000 0.500 140 P HA 0.225 nan 4.420 nan 0.000 0.285 140 P C -1.113 176.210 177.300 0.039 0.000 1.269 140 P CA -0.606 62.508 63.100 0.023 0.000 0.844 140 P CB 1.347 33.054 31.700 0.011 0.000 1.094 141 C N 3.496 122.832 119.300 0.059 0.000 2.369 141 C HA 0.679 5.131 4.460 -0.015 0.000 0.322 141 C C -0.172 174.884 174.990 0.111 0.000 1.258 141 C CA -0.553 58.515 59.018 0.084 0.000 1.487 141 C CB -0.590 27.207 27.740 0.094 0.000 2.165 141 C HN 0.559 nan 8.230 nan 0.000 0.483 142 M N 5.080 124.770 119.600 0.150 0.000 2.472 142 M HA 0.461 4.933 4.480 -0.015 0.000 0.331 142 M C -0.512 175.970 176.300 0.304 0.000 1.170 142 M CA -0.243 55.204 55.300 0.246 0.000 1.009 142 M CB 1.811 34.566 32.600 0.260 0.000 1.672 142 M HN 0.627 nan 8.290 nan 0.000 0.453 143 K N 3.035 123.606 120.400 0.284 0.000 2.413 143 K HA 0.386 4.697 4.320 -0.015 0.000 0.257 143 K C -1.440 175.136 176.600 -0.041 0.000 0.946 143 K CA -0.628 55.731 56.287 0.121 0.000 0.823 143 K CB 1.614 34.158 32.500 0.073 0.000 1.109 143 K HN 0.646 nan 8.250 nan 0.000 0.427 144 K N 2.923 123.101 120.400 -0.370 0.000 2.206 144 K HA 0.258 4.570 4.320 -0.015 0.000 0.264 144 K C -1.087 175.204 176.600 -0.515 0.000 0.967 144 K CA -0.432 55.339 56.287 -0.861 0.000 0.844 144 K CB 1.590 33.150 32.500 -1.567 0.000 1.099 144 K HN 0.530 nan 8.250 nan 0.000 0.441 145 T N 5.071 119.333 114.554 -0.487 0.000 2.767 145 T HA 0.345 4.686 4.350 -0.015 0.000 0.288 145 T C -0.096 174.242 174.700 -0.603 0.000 0.963 145 T CA -0.607 61.200 62.100 -0.488 0.000 1.019 145 T CB 0.372 68.963 68.868 -0.462 0.000 0.923 145 T HN 0.355 nan 8.240 nan 0.000 0.468 146 I N 3.973 124.217 120.570 -0.545 0.000 2.359 146 I HA 0.388 4.549 4.170 -0.015 0.000 0.294 146 I C -0.200 175.620 176.117 -0.496 0.000 0.987 146 I CA -0.837 60.219 61.300 -0.406 0.000 1.225 146 I CB 0.599 38.459 38.000 -0.232 0.000 1.366 146 I HN 0.641 nan 8.210 nan 0.000 0.466 147 Y N 3.415 123.674 120.300 -0.068 0.000 2.618 147 Y HA 0.507 5.049 4.550 -0.014 0.000 0.326 147 Y C 0.578 176.457 175.900 -0.035 0.000 1.168 147 Y CA -0.423 57.648 58.100 -0.048 0.000 1.269 147 Y CB 0.830 39.264 38.460 -0.043 0.000 1.388 147 Y HN 0.543 nan 8.280 nan 0.000 0.528 148 E N 0.000 120.311 120.200 0.185 0.000 2.725 148 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 148 E CA 0.000 56.451 56.400 0.084 0.000 0.976 148 E CB 0.000 29.735 29.700 0.058 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440