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 2jod_1_B DATA FIRST_RESID 6 DATA SEQUENCE FTDSYSRYRK QMAVKKYLAA VLGKRYKQRV KNK 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 6 F HA 0.000 4.537 4.527 0.016 0.000 0.279 6 F C 0.000 175.817 175.800 0.028 0.000 0.967 6 F CA 0.000 58.010 58.000 0.016 0.000 1.383 6 F CB 0.000 39.007 39.000 0.012 0.000 1.145 7 T N 3.618 118.258 114.554 0.143 0.000 3.591 7 T HA 0.117 4.559 4.350 0.154 0.000 0.232 7 T C -0.426 174.364 174.700 0.150 0.000 1.116 7 T CA -0.155 62.034 62.100 0.149 0.000 1.063 7 T CB -0.528 68.416 68.868 0.126 0.000 1.227 7 T HN -0.052 8.230 8.240 0.070 0.000 0.685 8 D N 1.935 122.409 120.400 0.124 0.000 2.333 8 D HA 0.070 4.731 4.640 0.035 0.000 0.208 8 D C 0.756 177.086 176.300 0.050 0.000 0.984 8 D CA 0.803 54.845 54.000 0.069 0.000 0.873 8 D CB 0.607 41.453 40.800 0.076 0.000 0.935 8 D HN -0.443 7.945 8.370 0.151 0.072 0.521 9 S N -0.077 115.682 115.700 0.100 0.000 2.436 9 S HA -0.203 4.330 4.470 0.105 0.000 0.228 9 S C 1.091 175.782 174.600 0.151 0.000 1.014 9 S CA 2.694 60.968 58.200 0.123 0.000 0.950 9 S CB 0.118 63.401 63.200 0.138 0.000 0.784 9 S HN 0.206 8.547 8.310 0.125 0.045 0.504 10 Y N 2.196 122.472 120.300 -0.039 0.000 2.389 10 Y HA 0.040 4.565 4.550 -0.042 0.000 0.292 10 Y C 0.762 176.317 175.900 -0.575 0.000 1.117 10 Y CA 1.177 59.166 58.100 -0.186 0.000 1.195 10 Y CB 1.271 39.691 38.460 -0.066 0.000 1.076 10 Y HN -0.587 7.801 8.280 0.219 0.023 0.548 11 S N -0.805 114.542 115.700 -0.589 0.000 2.562 11 S HA -0.239 3.582 4.470 -1.082 0.000 0.221 11 S C 2.030 176.337 174.600 -0.489 0.000 0.975 11 S CA 2.013 59.815 58.200 -0.663 0.000 0.918 11 S CB -0.042 63.011 63.200 -0.245 0.000 0.772 11 S HN -0.514 7.725 8.310 -0.118 0.000 0.531 12 R N 2.386 122.654 120.500 -0.387 0.000 2.082 12 R HA -0.298 3.978 4.340 -0.107 0.000 0.234 12 R C 2.347 178.558 176.300 -0.147 0.000 1.136 12 R CA 3.317 59.317 56.100 -0.165 0.000 0.935 12 R CB -0.354 29.950 30.300 0.007 0.000 0.842 12 R HN -0.541 7.441 8.270 -0.368 0.068 0.430 13 Y N -4.767 115.470 120.300 -0.104 0.000 2.516 13 Y HA 0.008 4.523 4.550 -0.059 0.000 0.291 13 Y C 1.761 177.591 175.900 -0.117 0.000 1.131 13 Y CA 0.801 58.849 58.100 -0.088 0.000 1.281 13 Y CB -1.067 37.353 38.460 -0.067 0.000 1.013 13 Y HN -0.305 7.645 8.280 -0.550 0.000 0.554 14 R N -1.136 119.066 120.500 -0.497 0.000 2.193 14 R HA -0.196 4.009 4.340 -0.226 0.000 0.229 14 R C 0.486 176.680 176.300 -0.176 0.000 1.110 14 R CA 0.526 56.406 56.100 -0.368 0.000 0.988 14 R CB -1.020 28.906 30.300 -0.624 0.000 0.871 14 R HN -0.167 7.432 8.270 -0.896 0.133 0.458 15 K N -2.149 118.167 120.400 -0.141 0.000 2.525 15 K HA -0.144 4.143 4.320 -0.055 0.000 0.192 15 K C 1.297 177.888 176.600 -0.015 0.000 1.029 15 K CA 1.713 57.962 56.287 -0.063 0.000 1.029 15 K CB -0.919 31.549 32.500 -0.054 0.000 0.814 15 K HN -0.776 7.325 8.250 -0.178 0.043 0.503 16 Q N -3.139 116.660 119.800 -0.002 0.000 2.297 16 Q HA -0.003 4.351 4.340 0.023 0.000 0.203 16 Q C 0.666 176.688 176.000 0.036 0.000 0.931 16 Q CA 1.489 57.308 55.803 0.026 0.000 0.885 16 Q CB 1.064 29.830 28.738 0.046 0.000 0.991 16 Q HN -0.251 7.802 8.270 -0.018 0.206 0.498 17 M N -3.347 116.275 119.600 0.037 0.000 2.346 17 M HA 0.213 4.732 4.480 0.065 0.000 0.280 17 M C 0.196 176.554 176.300 0.096 0.000 1.075 17 M CA 0.076 55.412 55.300 0.060 0.000 0.989 17 M CB 0.804 33.437 32.600 0.054 0.000 1.447 17 M HN -0.741 7.559 8.290 0.017 0.000 0.511 18 A N 0.941 123.809 122.820 0.081 0.000 1.972 18 A HA 0.033 4.477 4.320 0.207 0.000 0.219 18 A C 0.515 178.249 177.584 0.250 0.000 1.467 18 A CA 3.061 55.196 52.037 0.162 0.000 0.631 18 A CB -0.466 18.562 19.000 0.048 0.000 1.143 18 A HN -0.444 7.674 8.150 0.041 0.057 0.502 19 V N -3.137 116.853 119.914 0.127 0.000 3.041 19 V HA -0.344 3.831 4.120 0.092 0.000 0.260 19 V C 0.812 176.933 176.094 0.044 0.000 1.105 19 V CA 3.136 65.484 62.300 0.080 0.000 1.125 19 V CB -0.551 31.299 31.823 0.045 0.000 0.730 19 V HN -0.068 8.171 8.190 0.081 0.000 0.479 20 K N -0.536 119.895 120.400 0.052 0.000 2.063 20 K HA -0.111 4.220 4.320 0.019 0.000 0.204 20 K C 1.252 177.872 176.600 0.034 0.000 1.039 20 K CA 1.705 58.011 56.287 0.033 0.000 0.957 20 K CB -0.090 32.429 32.500 0.032 0.000 0.764 20 K HN -0.110 8.128 8.250 0.067 0.052 0.447 21 K N -1.263 119.174 120.400 0.061 0.000 2.108 21 K HA -0.055 4.286 4.320 0.036 0.000 0.204 21 K C 1.908 178.556 176.600 0.080 0.000 1.036 21 K CA 1.605 57.930 56.287 0.063 0.000 0.965 21 K CB 0.422 32.966 32.500 0.073 0.000 0.804 21 K HN -0.408 7.889 8.250 0.078 0.000 0.454 22 Y N 1.208 121.515 120.300 0.011 0.000 2.256 22 Y HA -0.362 4.198 4.550 0.017 0.000 0.288 22 Y C 1.698 177.610 175.900 0.021 0.000 1.155 22 Y CA 2.523 60.633 58.100 0.016 0.000 1.203 22 Y CB -0.238 38.230 38.460 0.014 0.000 0.980 22 Y HN -0.475 7.840 8.280 0.249 0.114 0.530 23 L N -1.197 119.822 121.223 -0.341 0.000 1.971 23 L HA -0.505 3.402 4.340 -0.722 0.000 0.215 23 L C 2.109 178.797 176.870 -0.303 0.000 1.072 23 L CA 3.230 57.816 54.840 -0.422 0.000 0.758 23 L CB -0.519 41.445 42.059 -0.159 0.000 0.889 23 L HN -0.258 7.913 8.230 -0.055 0.026 0.433 24 A N -4.108 118.619 122.820 -0.154 0.000 2.081 24 A HA -0.181 4.085 4.320 -0.090 0.000 0.214 24 A C 1.236 178.780 177.584 -0.068 0.000 1.158 24 A CA 1.681 53.664 52.037 -0.090 0.000 0.724 24 A CB -0.557 18.415 19.000 -0.047 0.000 0.826 24 A HN -0.465 7.618 8.150 -0.111 0.000 0.463 25 A N -0.980 121.800 122.820 -0.065 0.000 1.854 25 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 25 A C 2.083 179.665 177.584 -0.004 0.000 1.192 25 A CA 2.854 54.885 52.037 -0.009 0.000 0.611 25 A CB -0.339 18.689 19.000 0.046 0.000 0.832 25 A HN -0.396 7.570 8.150 -0.087 0.132 0.442 26 V N -2.746 117.151 119.914 -0.027 0.000 2.725 26 V HA -0.220 3.925 4.120 0.042 0.000 0.247 26 V C 0.580 176.683 176.094 0.015 0.000 1.058 26 V CA 3.257 65.574 62.300 0.028 0.000 1.080 26 V CB 0.737 32.679 31.823 0.198 0.000 0.713 26 V HN -0.314 7.804 8.190 -0.120 0.000 0.465 27 L N -2.271 118.922 121.223 -0.051 0.000 2.939 27 L HA -0.036 4.486 4.340 0.303 0.000 0.239 27 L C -0.277 176.644 176.870 0.084 0.000 1.325 27 L CA 0.052 54.938 54.840 0.077 0.000 1.170 27 L CB -1.843 40.181 42.059 -0.058 0.000 1.538 27 L HN -0.717 7.394 8.230 -0.199 0.000 0.452 28 G N -3.239 105.606 108.800 0.075 0.000 3.163 28 G HA2 0.094 4.103 3.960 0.081 0.000 0.152 28 G HA3 0.094 4.172 3.960 0.021 -0.105 0.152 28 G C -0.519 174.402 174.900 0.036 0.000 1.379 28 G CA 0.769 45.902 45.100 0.054 0.000 0.789 28 G HN -0.785 7.425 8.290 0.056 0.114 0.960 29 K N 0.395 120.802 120.400 0.011 0.000 2.067 29 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 29 K C 0.937 177.512 176.600 -0.042 0.000 1.048 29 K CA 1.732 58.013 56.287 -0.010 0.000 0.954 29 K CB 0.374 32.867 32.500 -0.011 0.000 0.737 29 K HN -0.561 7.696 8.250 0.010 0.000 0.444 30 R N -4.191 116.245 120.500 -0.107 0.000 2.055 30 R HA -0.149 4.097 4.340 -0.158 0.000 0.226 30 R C 1.833 177.999 176.300 -0.223 0.000 1.135 30 R CA 1.995 57.958 56.100 -0.230 0.000 0.959 30 R CB 0.415 30.455 30.300 -0.433 0.000 0.854 30 R HN -0.727 7.485 8.270 -0.097 0.000 0.431 31 Y N -0.223 120.075 120.300 -0.004 0.000 2.397 31 Y HA -0.236 4.312 4.550 -0.003 0.000 0.335 31 Y C -0.296 175.599 175.900 -0.008 0.000 1.213 31 Y CA 1.533 59.629 58.100 -0.006 0.000 1.391 31 Y CB 0.128 38.581 38.460 -0.011 0.000 1.293 31 Y HN -0.140 8.045 8.280 -0.158 0.000 0.557 32 K N -0.987 119.515 120.400 0.171 0.000 2.948 32 K HA 0.028 4.395 4.320 0.078 0.000 0.182 32 K C -0.017 176.624 176.600 0.068 0.000 1.750 32 K CA 0.204 56.544 56.287 0.087 0.000 1.390 32 K CB 0.177 32.707 32.500 0.050 0.000 1.986 32 K HN 0.165 8.543 8.250 0.213 0.000 0.628 33 Q N -1.297 118.550 119.800 0.078 0.000 2.088 33 Q HA 0.201 4.563 4.340 0.036 0.000 0.270 33 Q C -0.740 175.295 176.000 0.059 0.000 0.854 33 Q CA -0.045 55.789 55.803 0.051 0.000 1.104 33 Q CB 1.265 30.025 28.738 0.036 0.000 1.251 33 Q HN 0.058 8.390 8.270 0.103 0.000 0.436 34 R N 0.542 121.095 120.500 0.089 0.000 1.996 34 R HA 0.141 4.520 4.340 0.066 0.000 0.120 34 R C -0.153 176.137 176.300 -0.016 0.000 1.829 34 R CA -0.269 55.878 56.100 0.078 0.000 1.637 34 R CB 0.662 31.098 30.300 0.226 0.000 1.313 34 R HN -0.333 8.007 8.270 0.117 0.000 0.487 35 V N 0.491 120.336 119.914 -0.115 0.000 5.175 35 V HA -0.244 3.735 4.120 -0.234 0.000 0.279 35 V C -0.388 175.658 176.094 -0.081 0.000 0.571 35 V CA 1.030 63.231 62.300 -0.164 0.000 0.694 35 V CB 0.057 31.776 31.823 -0.174 0.000 0.525 35 V HN 0.030 8.125 8.190 -0.159 0.000 1.093 36 K N 0.835 121.207 120.400 -0.047 0.000 2.393 36 K HA 0.001 4.305 4.320 -0.026 0.000 0.193 36 K C 0.290 176.875 176.600 -0.026 0.000 1.026 36 K CA 0.859 57.131 56.287 -0.025 0.000 1.064 36 K CB -0.066 32.431 32.500 -0.005 0.000 0.833 36 K HN 0.287 8.502 8.250 -0.038 0.012 0.521 37 N N -2.266 116.412 118.700 -0.036 0.000 2.459 37 N HA -0.167 4.563 4.740 -0.017 0.000 0.181 37 N C -0.130 175.361 175.510 -0.032 0.000 1.046 37 N CA 0.796 53.829 53.050 -0.029 0.000 0.904 37 N CB -0.094 38.375 38.487 -0.031 0.000 0.964 37 N HN -0.068 8.228 8.380 -0.052 0.052 0.444 38 K N 0.000 120.375 120.400 -0.042 0.000 2.780 38 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 38 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 38 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 38 K HN 0.000 8.175 8.250 -0.053 0.043 0.543