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 3kir_1_9 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI CDKCKVIRRH GRVYVICENP KHKQRQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 0.932 121.322 120.400 -0.016 0.000 2.001 2 K HA 0.079 4.399 4.320 -0.000 0.000 0.214 2 K C 0.463 177.021 176.600 -0.070 0.000 1.050 2 K CA 1.343 57.607 56.287 -0.040 0.000 0.934 2 K CB 0.012 32.489 32.500 -0.038 0.000 0.718 2 K HN 0.341 nan 8.250 nan 0.000 0.443 3 V N 1.539 121.416 119.914 -0.061 0.000 2.628 3 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 3 V C -0.109 175.955 176.094 -0.051 0.000 1.045 3 V CA -0.914 61.343 62.300 -0.072 0.000 0.905 3 V CB 1.937 33.719 31.823 -0.069 0.000 0.997 3 V HN 0.465 nan 8.190 nan 0.000 0.436 4 R N 2.565 123.033 120.500 -0.052 0.000 2.828 4 R HA 0.629 4.969 4.340 -0.000 0.000 0.280 4 R C 0.090 176.370 176.300 -0.033 0.000 1.020 4 R CA -0.223 55.855 56.100 -0.036 0.000 0.855 4 R CB 1.217 31.498 30.300 -0.030 0.000 1.278 4 R HN 0.593 nan 8.270 nan 0.000 0.495 5 A N 0.768 123.574 122.820 -0.023 0.000 1.930 5 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 5 A C 0.897 178.472 177.584 -0.014 0.000 1.176 5 A CA 1.474 53.501 52.037 -0.017 0.000 0.632 5 A CB -0.089 18.904 19.000 -0.012 0.000 0.819 5 A HN 0.540 nan 8.150 nan 0.000 0.445 6 S N 0.383 116.073 115.700 -0.016 0.000 2.461 6 S HA 0.519 4.989 4.470 -0.000 0.000 0.322 6 S C -0.888 173.702 174.600 -0.018 0.000 1.063 6 S CA -0.499 57.693 58.200 -0.014 0.000 1.120 6 S CB 0.405 63.597 63.200 -0.014 0.000 0.968 6 S HN 0.166 nan 8.310 nan 0.000 0.467 7 V N 6.550 126.456 119.914 -0.014 0.000 2.417 7 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 7 V C -0.162 175.926 176.094 -0.010 0.000 1.024 7 V CA -0.602 61.689 62.300 -0.015 0.000 0.861 7 V CB 1.446 33.263 31.823 -0.010 0.000 0.985 7 V HN 0.806 nan 8.190 nan 0.000 0.436 8 K N 3.134 123.523 120.400 -0.020 0.000 2.480 8 K HA 0.662 4.982 4.320 -0.000 0.000 0.258 8 K C -0.784 175.798 176.600 -0.031 0.000 0.990 8 K CA -1.121 55.153 56.287 -0.021 0.000 0.857 8 K CB 2.437 34.921 32.500 -0.027 0.000 1.384 8 K HN 0.475 nan 8.250 nan 0.000 0.446 9 R N 1.128 121.613 120.500 -0.025 0.000 2.442 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 9 R C 0.700 176.958 176.300 -0.070 0.000 1.069 9 R CA 0.199 56.282 56.100 -0.029 0.000 1.022 9 R CB 0.192 30.486 30.300 -0.010 0.000 0.976 9 R HN 0.542 nan 8.270 nan 0.000 0.443 10 I N 1.407 121.902 120.570 -0.125 0.000 2.499 10 I HA -0.025 4.145 4.170 -0.000 0.000 0.243 10 I C 0.971 177.013 176.117 -0.124 0.000 1.085 10 I CA 0.426 61.588 61.300 -0.230 0.000 1.422 10 I CB 0.025 37.639 38.000 -0.643 0.000 1.165 10 I HN 0.625 nan 8.210 nan 0.000 0.440 11 C N 0.105 119.382 119.300 -0.039 0.000 2.668 11 C HA 0.346 4.806 4.460 -0.000 0.000 0.355 11 C C 1.639 176.653 174.990 0.040 0.000 1.277 11 C CA -0.707 58.335 59.018 0.040 0.000 1.787 11 C CB 1.372 29.190 27.740 0.130 0.000 2.233 11 C HN 0.598 nan 8.230 nan 0.000 0.495 12 D N 0.386 120.808 120.400 0.037 0.000 2.311 12 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 12 D C 1.291 177.612 176.300 0.034 0.000 0.972 12 D CA 1.182 55.199 54.000 0.028 0.000 0.887 12 D CB -0.339 40.474 40.800 0.023 0.000 0.915 12 D HN 0.744 nan 8.370 nan 0.000 0.497 13 K N -0.352 120.077 120.400 0.048 0.000 2.426 13 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 13 K C 0.344 176.976 176.600 0.053 0.000 1.028 13 K CA -0.210 56.105 56.287 0.046 0.000 1.047 13 K CB 0.325 32.853 32.500 0.046 0.000 0.821 13 K HN 0.115 nan 8.250 nan 0.000 0.513 14 C N 2.772 122.108 119.300 0.061 0.000 2.576 14 C HA 0.194 4.654 4.460 -0.000 0.000 0.401 14 C C 0.385 175.400 174.990 0.041 0.000 1.314 14 C CA -0.607 58.447 59.018 0.059 0.000 1.855 14 C CB -0.579 27.192 27.740 0.051 0.000 2.537 14 C HN 0.292 nan 8.230 nan 0.000 0.578 15 K N 2.152 122.578 120.400 0.044 0.000 2.203 15 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 15 K C -1.054 175.573 176.600 0.044 0.000 0.944 15 K CA -0.586 55.723 56.287 0.036 0.000 0.829 15 K CB 1.760 34.279 32.500 0.031 0.000 1.125 15 K HN 0.372 nan 8.250 nan 0.000 0.430 16 V N 4.334 124.271 119.914 0.038 0.000 2.240 16 V HA 0.177 4.297 4.120 -0.000 0.000 0.265 16 V C 0.194 176.316 176.094 0.046 0.000 1.073 16 V CA -0.648 61.680 62.300 0.048 0.000 0.857 16 V CB -0.102 31.744 31.823 0.037 0.000 1.114 16 V HN 0.647 nan 8.190 nan 0.000 0.469 17 I N 3.702 124.305 120.570 0.055 0.000 2.764 17 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 17 I C 0.569 176.708 176.117 0.037 0.000 1.045 17 I CA -0.152 61.163 61.300 0.025 0.000 1.340 17 I CB 1.444 39.439 38.000 -0.009 0.000 1.436 17 I HN 0.541 nan 8.210 nan 0.000 0.567 18 R N 5.130 125.632 120.500 0.003 0.000 2.576 18 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 18 R C -1.014 175.270 176.300 -0.027 0.000 1.493 18 R CA -0.621 55.490 56.100 0.019 0.000 1.170 18 R CB 0.666 30.984 30.300 0.030 0.000 1.189 18 R HN 0.711 nan 8.270 nan 0.000 0.542 19 R N 2.174 122.614 120.500 -0.100 0.000 2.534 19 R HA 0.382 4.722 4.340 -0.000 0.000 0.301 19 R C -0.958 175.405 176.300 0.105 0.000 0.961 19 R CA -0.715 55.357 56.100 -0.046 0.000 0.871 19 R CB 0.940 31.157 30.300 -0.139 0.000 1.170 19 R HN 0.603 nan 8.270 nan 0.000 0.446 20 H N 1.828 120.854 119.070 -0.073 0.000 2.819 20 H HA -0.128 4.428 4.556 -0.000 0.000 0.315 20 H C 1.253 176.594 175.328 0.022 0.000 1.242 20 H CA 1.442 57.477 56.048 -0.021 0.000 1.157 20 H CB -1.554 28.199 29.762 -0.016 0.000 1.451 20 H HN 1.244 nan 8.280 nan 0.000 0.430 21 G N -0.867 107.978 108.800 0.075 0.000 2.257 21 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 21 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 21 G C 0.619 175.583 174.900 0.107 0.000 0.984 21 G CA 0.723 45.867 45.100 0.072 0.000 0.626 21 G HN 0.680 nan 8.290 nan 0.000 0.540 22 R N -0.680 119.925 120.500 0.175 0.000 2.668 22 R HA 0.612 4.952 4.340 -0.000 0.000 0.279 22 R C -0.318 176.159 176.300 0.294 0.000 0.976 22 R CA -0.753 55.492 56.100 0.242 0.000 0.978 22 R CB 2.168 32.698 30.300 0.383 0.000 1.133 22 R HN 0.054 nan 8.270 nan 0.000 0.484 23 V N 4.078 124.136 119.914 0.241 0.000 2.364 23 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 23 V C -0.705 175.575 176.094 0.310 0.000 1.036 23 V CA -0.262 62.173 62.300 0.226 0.000 0.880 23 V CB 0.122 32.010 31.823 0.108 0.000 0.991 23 V HN 0.550 nan 8.190 nan 0.000 0.460 24 Y N 3.523 123.833 120.300 0.017 0.000 2.654 24 Y HA 0.756 5.306 4.550 -0.000 0.000 0.328 24 Y C 0.184 176.093 175.900 0.014 0.000 1.174 24 Y CA -1.596 56.512 58.100 0.014 0.000 1.293 24 Y CB 1.678 40.146 38.460 0.014 0.000 1.464 24 Y HN 0.233 nan 8.280 nan 0.000 0.559 25 V N 2.620 122.658 119.914 0.206 0.000 2.559 25 V HA 0.318 4.438 4.120 -0.000 0.000 0.289 25 V C -0.632 175.535 176.094 0.120 0.000 1.036 25 V CA -0.753 61.618 62.300 0.119 0.000 0.887 25 V CB 1.044 32.907 31.823 0.068 0.000 1.022 25 V HN 0.485 nan 8.190 nan 0.000 0.442 26 I N 3.739 124.372 120.570 0.104 0.000 2.577 26 I HA 0.684 4.854 4.170 -0.000 0.000 0.300 26 I C 0.189 176.351 176.117 0.074 0.000 0.990 26 I CA -0.194 61.158 61.300 0.086 0.000 1.283 26 I CB 1.597 39.634 38.000 0.062 0.000 1.411 26 I HN 0.687 nan 8.210 nan 0.000 0.515 27 C N 3.362 122.702 119.300 0.067 0.000 3.314 27 C HA 0.182 4.642 4.460 -0.000 0.000 0.344 27 C C 1.377 176.388 174.990 0.035 0.000 1.461 27 C CA -0.375 58.682 59.018 0.065 0.000 1.249 27 C CB 1.651 29.456 27.740 0.109 0.000 1.632 27 C HN 1.008 nan 8.230 nan 0.000 0.452 28 E N 1.102 121.315 120.200 0.022 0.000 2.028 28 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 28 E C 0.298 176.882 176.600 -0.026 0.000 0.984 28 E CA 1.150 57.550 56.400 -0.001 0.000 0.800 28 E CB -0.082 29.617 29.700 -0.003 0.000 0.758 28 E HN 0.705 nan 8.360 nan 0.000 0.448 29 N N 0.696 119.356 118.700 -0.066 0.000 2.455 29 N HA 0.076 4.816 4.740 -0.000 0.000 0.280 29 N C -1.700 173.751 175.510 -0.099 0.000 1.055 29 N CA -1.337 51.646 53.050 -0.112 0.000 0.961 29 N CB 1.409 39.771 38.487 -0.209 0.000 1.121 29 N HN -0.163 nan 8.380 nan 0.000 0.476 30 P HA -0.279 nan 4.420 nan 0.000 0.215 30 P C 0.627 177.917 177.300 -0.016 0.000 1.163 30 P CA 1.650 64.735 63.100 -0.026 0.000 0.894 30 P CB 0.181 31.869 31.700 -0.021 0.000 0.791 31 K N -0.898 119.472 120.400 -0.049 0.000 2.163 31 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 31 K C 1.993 178.676 176.600 0.139 0.000 1.048 31 K CA 1.666 57.958 56.287 0.007 0.000 0.928 31 K CB -0.596 31.886 32.500 -0.029 0.000 0.716 31 K HN 0.529 nan 8.250 nan 0.000 0.459 32 H N -0.396 118.676 119.070 0.003 0.000 2.533 32 H HA 0.081 4.637 4.556 -0.000 0.000 0.271 32 H C 0.161 175.494 175.328 0.007 0.000 1.000 32 H CA -0.396 55.655 56.048 0.004 0.000 1.149 32 H CB 0.344 30.110 29.762 0.007 0.000 1.375 32 H HN -0.043 nan 8.280 nan 0.000 0.582 33 K N 2.436 122.906 120.400 0.116 0.000 2.363 33 K HA 0.038 4.358 4.320 -0.000 0.000 0.289 33 K C -0.406 176.215 176.600 0.035 0.000 1.063 33 K CA 0.140 56.471 56.287 0.073 0.000 0.967 33 K CB 0.455 32.986 32.500 0.053 0.000 0.987 33 K HN 0.422 nan 8.250 nan 0.000 0.473 34 Q N 2.345 122.159 119.800 0.023 0.000 2.333 34 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 34 Q C -0.675 175.245 176.000 -0.135 0.000 1.053 34 Q CA -0.988 54.793 55.803 -0.036 0.000 0.890 34 Q CB 2.131 30.858 28.738 -0.019 0.000 1.337 34 Q HN 0.389 nan 8.270 nan 0.000 0.474 35 R N 1.304 121.679 120.500 -0.209 0.000 2.983 35 R HA 0.040 4.380 4.340 -0.000 0.000 0.290 35 R C -1.616 174.538 176.300 -0.244 0.000 1.327 35 R CA -0.159 55.684 56.100 -0.428 0.000 1.062 35 R CB 1.210 31.108 30.300 -0.669 0.000 1.307 35 R HN 0.740 nan 8.270 nan 0.000 0.389 36 Q N 2.621 122.332 119.800 -0.147 0.000 2.255 36 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 36 Q C -0.544 175.415 176.000 -0.068 0.000 1.068 36 Q CA 0.903 56.663 55.803 -0.072 0.000 0.911 36 Q CB 0.839 29.565 28.738 -0.020 0.000 1.157 36 Q HN 0.832 nan 8.270 nan 0.000 0.380 37 G N 0.000 108.766 108.800 -0.056 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925