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 2z5h_1_T DATA FIRST_RESID 66 DATA SEQUENCE IQKKRQNKDL IELQALIDSH FEARRKEEEE LVAL 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 66 I HA 0.000 nan 4.170 nan 0.000 0.288 66 I C 0.000 176.117 176.117 -0.001 0.000 1.063 66 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 66 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 67 Q N 0.488 120.287 119.800 -0.001 0.000 2.093 67 Q HA 0.242 4.583 4.340 0.001 0.000 0.188 67 Q C 1.363 177.362 176.000 -0.001 0.000 0.697 67 Q CA 0.032 55.834 55.803 -0.001 0.000 0.827 67 Q CB -0.184 28.553 28.738 -0.001 0.000 1.250 67 Q HN -0.008 nan 8.270 nan 0.000 0.413 68 K N 0.856 121.255 120.400 -0.001 0.000 2.418 68 K HA 0.093 4.414 4.320 0.001 0.000 0.195 68 K C 0.892 177.491 176.600 -0.002 0.000 1.035 68 K CA 0.818 57.105 56.287 -0.002 0.000 1.003 68 K CB 0.378 32.877 32.500 -0.002 0.000 0.793 68 K HN 0.301 nan 8.250 nan 0.000 0.494 69 K N -0.096 120.303 120.400 -0.001 0.000 2.099 69 K HA 0.025 4.345 4.320 0.001 0.000 0.203 69 K C 1.499 178.098 176.600 -0.001 0.000 1.047 69 K CA 0.312 56.598 56.287 -0.001 0.000 0.963 69 K CB -0.509 31.990 32.500 -0.001 0.000 0.759 69 K HN -0.155 nan 8.250 nan 0.000 0.451 70 R N 2.606 123.105 120.500 -0.001 0.000 2.808 70 R HA -0.026 4.315 4.340 0.001 0.000 0.215 70 R C 0.785 177.084 176.300 -0.001 0.000 1.569 70 R CA 0.568 56.668 56.100 -0.001 0.000 1.396 70 R CB -0.888 29.411 30.300 -0.000 0.000 1.048 70 R HN 0.413 nan 8.270 nan 0.000 0.501 71 Q N -2.753 117.046 119.800 -0.001 0.000 2.245 71 Q HA 0.103 4.444 4.340 0.001 0.000 0.250 71 Q C 0.971 176.970 176.000 -0.002 0.000 0.830 71 Q CA 0.011 55.813 55.803 -0.002 0.000 0.950 71 Q CB 0.136 28.872 28.738 -0.003 0.000 1.124 71 Q HN 0.327 nan 8.270 nan 0.000 0.502 72 N N 1.866 120.565 118.700 -0.002 0.000 2.586 72 N HA -0.204 4.537 4.740 0.001 0.000 0.191 72 N C 1.607 177.116 175.510 -0.002 0.000 1.085 72 N CA 1.233 54.282 53.050 -0.002 0.000 0.921 72 N CB 0.202 38.688 38.487 -0.002 0.000 0.954 72 N HN 0.195 nan 8.380 nan 0.000 0.448 73 K N -1.075 119.324 120.400 -0.001 0.000 2.403 73 K HA 0.062 4.382 4.320 0.001 0.000 0.199 73 K C 0.724 177.324 176.600 -0.000 0.000 1.199 73 K CA 0.293 56.580 56.287 -0.000 0.000 0.924 73 K CB 0.388 32.889 32.500 0.000 0.000 1.137 73 K HN 0.017 nan 8.250 nan 0.000 0.510 74 D N 1.180 121.579 120.400 -0.001 0.000 2.249 74 D HA -0.084 4.557 4.640 0.001 0.000 0.205 74 D C 1.765 178.063 176.300 -0.003 0.000 0.962 74 D CA 0.560 54.559 54.000 -0.001 0.000 0.860 74 D CB 0.354 41.153 40.800 -0.002 0.000 0.955 74 D HN 0.156 nan 8.370 nan 0.000 0.505 75 L N 1.299 122.520 121.223 -0.004 0.000 2.131 75 L HA 0.027 4.367 4.340 0.001 0.000 0.206 75 L C 2.014 178.880 176.870 -0.005 0.000 1.087 75 L CA 1.134 55.971 54.840 -0.005 0.000 0.767 75 L CB -0.471 41.584 42.059 -0.005 0.000 0.917 75 L HN -0.066 nan 8.230 nan 0.000 0.441 76 I N -1.333 119.234 120.570 -0.004 0.000 2.500 76 I HA -0.166 4.004 4.170 0.001 0.000 0.252 76 I C 2.195 178.311 176.117 -0.001 0.000 1.142 76 I CA 0.703 62.000 61.300 -0.004 0.000 1.451 76 I CB -0.441 37.557 38.000 -0.004 0.000 1.093 76 I HN 0.286 nan 8.210 nan 0.000 0.430 77 E N 1.189 121.389 120.200 0.001 0.000 2.150 77 E HA -0.143 4.207 4.350 0.001 0.000 0.193 77 E C 2.158 178.762 176.600 0.006 0.000 0.985 77 E CA 0.991 57.394 56.400 0.005 0.000 0.814 77 E CB 0.067 29.770 29.700 0.005 0.000 0.752 77 E HN 0.473 nan 8.360 nan 0.000 0.466 78 L N 0.336 121.559 121.223 0.000 0.000 2.509 78 L HA -0.096 4.245 4.340 0.001 0.000 0.222 78 L C 2.294 179.161 176.870 -0.005 0.000 1.123 78 L CA 0.261 55.098 54.840 -0.005 0.000 0.856 78 L CB 0.119 42.170 42.059 -0.013 0.000 0.985 78 L HN 0.092 nan 8.230 nan 0.000 0.456 79 Q N 0.183 119.981 119.800 -0.002 0.000 2.178 79 Q HA 0.071 4.412 4.340 0.001 0.000 0.195 79 Q C 2.186 178.186 176.000 0.001 0.000 0.960 79 Q CA 1.310 57.111 55.803 -0.003 0.000 0.843 79 Q CB -0.586 28.147 28.738 -0.009 0.000 0.927 79 Q HN 0.130 nan 8.270 nan 0.000 0.487 80 A N 0.087 122.908 122.820 0.002 0.000 2.032 80 A HA -0.000 4.321 4.320 0.001 0.000 0.221 80 A C 1.327 178.925 177.584 0.023 0.000 1.165 80 A CA 1.512 53.551 52.037 0.003 0.000 0.645 80 A CB -0.247 18.756 19.000 0.005 0.000 0.807 80 A HN 0.420 nan 8.150 nan 0.000 0.453 81 L N -1.344 119.903 121.223 0.041 0.000 3.313 81 L HA 0.345 4.685 4.340 0.001 0.000 0.339 81 L C 0.576 177.505 176.870 0.097 0.000 1.309 81 L CA -0.084 54.810 54.840 0.090 0.000 0.867 81 L CB 0.470 42.586 42.059 0.094 0.000 1.316 81 L HN 0.270 nan 8.230 nan 0.000 0.604 82 I N -0.604 120.005 120.570 0.065 0.000 2.286 82 I HA -0.132 4.039 4.170 0.001 0.000 0.245 82 I C 1.184 177.415 176.117 0.191 0.000 1.104 82 I CA 0.689 62.022 61.300 0.056 0.000 1.397 82 I CB -0.225 37.776 38.000 0.002 0.000 1.072 82 I HN 0.372 nan 8.210 nan 0.000 0.417 83 D N 0.958 121.449 120.400 0.151 0.000 2.736 83 D HA -0.039 4.602 4.640 0.001 0.000 0.228 83 D C 0.633 177.208 176.300 0.458 0.000 1.077 83 D CA 0.365 54.454 54.000 0.148 0.000 1.096 83 D CB 0.475 41.185 40.800 -0.150 0.000 1.138 83 D HN 0.145 nan 8.370 nan 0.000 0.461 84 S N -0.459 115.757 115.700 0.860 0.000 3.004 84 S HA -0.026 4.445 4.470 0.001 0.000 0.244 84 S C 0.445 175.083 174.600 0.063 0.000 0.870 84 S CA -0.420 58.140 58.200 0.600 0.000 1.267 84 S CB -0.121 63.284 63.200 0.342 0.000 1.208 84 S HN 0.498 nan 8.310 nan 0.000 0.624 85 H N 0.813 119.951 119.070 0.114 0.000 2.451 85 H HA 0.187 4.743 4.556 0.001 0.000 0.294 85 H C 1.632 176.909 175.328 -0.086 0.000 1.028 85 H CA 1.735 57.786 56.048 0.005 0.000 1.349 85 H CB -0.343 29.478 29.762 0.099 0.000 1.444 85 H HN 0.509 nan 8.280 nan 0.000 0.538 86 F N 0.307 120.296 119.950 0.065 0.000 2.154 86 F HA -0.101 4.427 4.527 0.000 0.000 0.301 86 F C 1.957 177.746 175.800 -0.019 0.000 1.087 86 F CA 1.863 59.864 58.000 0.002 0.000 1.274 86 F CB -0.244 38.778 39.000 0.036 0.000 1.009 86 F HN 0.196 nan 8.300 nan 0.000 0.485 87 E N 0.014 119.393 120.200 -1.368 0.000 2.399 87 E HA 0.275 4.626 4.350 0.001 0.000 0.205 87 E C 1.896 178.227 176.600 -0.449 0.000 0.906 87 E CA 0.576 56.528 56.400 -0.747 0.000 0.998 87 E CB 0.517 29.846 29.700 -0.618 0.000 1.002 87 E HN 0.415 nan 8.360 nan 0.000 0.501 88 A N 1.011 123.543 122.820 -0.480 0.000 2.275 88 A HA 0.065 4.386 4.320 0.001 0.000 0.212 88 A C 1.877 179.349 177.584 -0.188 0.000 1.201 88 A CA 0.139 52.024 52.037 -0.253 0.000 0.843 88 A CB -0.138 18.740 19.000 -0.203 0.000 0.873 88 A HN 0.038 nan 8.150 nan 0.000 0.492 89 R N 0.134 120.502 120.500 -0.220 0.000 2.365 89 R HA 0.100 4.441 4.340 0.001 0.000 0.223 89 R C 1.717 177.937 176.300 -0.134 0.000 0.899 89 R CA 0.628 56.628 56.100 -0.166 0.000 1.059 89 R CB -0.034 30.141 30.300 -0.209 0.000 1.086 89 R HN 0.481 nan 8.270 nan 0.000 0.522 90 R N -0.510 119.906 120.500 -0.140 0.000 2.312 90 R HA 0.120 4.461 4.340 0.001 0.000 0.205 90 R C 1.279 177.543 176.300 -0.060 0.000 0.904 90 R CA 0.327 56.382 56.100 -0.076 0.000 1.052 90 R CB 0.211 30.492 30.300 -0.032 0.000 1.014 90 R HN -0.133 nan 8.270 nan 0.000 0.503 91 K N 1.770 122.121 120.400 -0.081 0.000 2.404 91 K HA -0.006 4.315 4.320 0.001 0.000 0.194 91 K C 1.000 177.570 176.600 -0.050 0.000 1.023 91 K CA 0.700 56.952 56.287 -0.058 0.000 1.094 91 K CB 0.399 32.860 32.500 -0.066 0.000 0.841 91 K HN 0.561 nan 8.250 nan 0.000 0.523 92 E N -0.603 119.562 120.200 -0.058 0.000 2.442 92 E HA -0.004 4.347 4.350 0.001 0.000 0.195 92 E C 0.419 176.997 176.600 -0.037 0.000 1.030 92 E CA 0.616 56.987 56.400 -0.048 0.000 0.869 92 E CB 0.212 29.878 29.700 -0.058 0.000 0.857 92 E HN 0.201 nan 8.360 nan 0.000 0.505 93 E N 0.293 120.472 120.200 -0.034 0.000 2.651 93 E HA 0.116 4.467 4.350 0.001 0.000 0.208 93 E C 0.324 176.913 176.600 -0.017 0.000 0.997 93 E CA -0.013 56.373 56.400 -0.024 0.000 1.020 93 E CB 0.608 30.294 29.700 -0.024 0.000 1.052 93 E HN 0.310 nan 8.360 nan 0.000 0.465 94 E N -0.034 120.156 120.200 -0.018 0.000 2.444 94 E HA 0.003 4.354 4.350 0.001 0.000 0.209 94 E C 1.176 177.769 176.600 -0.011 0.000 0.806 94 E CA 0.277 56.670 56.400 -0.012 0.000 1.240 94 E CB 0.535 30.228 29.700 -0.012 0.000 1.238 94 E HN -0.003 nan 8.360 nan 0.000 0.591 95 E N 0.964 121.155 120.200 -0.015 0.000 2.447 95 E HA 0.157 4.508 4.350 0.001 0.000 0.195 95 E C 1.844 178.436 176.600 -0.013 0.000 1.028 95 E CA 0.065 56.457 56.400 -0.013 0.000 0.876 95 E CB 0.268 29.959 29.700 -0.016 0.000 0.885 95 E HN 0.066 nan 8.360 nan 0.000 0.500 96 L N -0.382 120.832 121.223 -0.015 0.000 2.291 96 L HA -0.056 4.284 4.340 0.001 0.000 0.214 96 L C 1.825 178.689 176.870 -0.010 0.000 1.120 96 L CA 0.440 55.272 54.840 -0.013 0.000 0.799 96 L CB -0.092 41.958 42.059 -0.015 0.000 0.925 96 L HN 0.115 nan 8.230 nan 0.000 0.446 97 V N -0.001 119.907 119.914 -0.010 0.000 2.488 97 V HA -0.132 3.989 4.120 0.001 0.000 0.246 97 V C 2.458 178.548 176.094 -0.006 0.000 1.046 97 V CA 1.665 63.961 62.300 -0.007 0.000 1.053 97 V CB -0.378 31.441 31.823 -0.006 0.000 0.679 97 V HN 0.449 nan 8.190 nan 0.000 0.458 98 A N -0.024 122.792 122.820 -0.007 0.000 2.238 98 A HA 0.354 4.675 4.320 0.001 0.000 0.210 98 A C 1.205 178.785 177.584 -0.006 0.000 1.179 98 A CA 0.227 52.261 52.037 -0.006 0.000 0.827 98 A CB -0.511 18.486 19.000 -0.006 0.000 0.856 98 A HN 0.651 nan 8.150 nan 0.000 0.488 99 L N 0.000 121.219 121.223 -0.007 0.000 2.949 99 L HA 0.000 4.341 4.340 0.001 0.000 0.249 99 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 99 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502