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 3kit_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 0.936 121.326 120.400 -0.017 0.000 2.001 2 K HA 0.074 4.394 4.320 -0.000 0.000 0.214 2 K C 0.456 177.013 176.600 -0.071 0.000 1.050 2 K CA 1.348 57.610 56.287 -0.041 0.000 0.934 2 K CB 0.001 32.477 32.500 -0.039 0.000 0.718 2 K HN 0.338 nan 8.250 nan 0.000 0.443 3 V N 1.606 121.483 119.914 -0.062 0.000 2.628 3 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 3 V C -0.096 175.967 176.094 -0.051 0.000 1.045 3 V CA -0.905 61.352 62.300 -0.073 0.000 0.905 3 V CB 1.915 33.697 31.823 -0.069 0.000 0.997 3 V HN 0.462 nan 8.190 nan 0.000 0.436 4 R N 2.660 123.128 120.500 -0.053 0.000 2.828 4 R HA 0.644 4.984 4.340 -0.000 0.000 0.280 4 R C 0.103 176.383 176.300 -0.033 0.000 1.020 4 R CA -0.226 55.852 56.100 -0.037 0.000 0.855 4 R CB 1.247 31.529 30.300 -0.031 0.000 1.278 4 R HN 0.582 nan 8.270 nan 0.000 0.495 5 A N 0.753 123.559 122.820 -0.023 0.000 1.930 5 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 5 A C 0.899 178.474 177.584 -0.015 0.000 1.176 5 A CA 1.457 53.484 52.037 -0.017 0.000 0.632 5 A CB -0.094 18.899 19.000 -0.012 0.000 0.819 5 A HN 0.538 nan 8.150 nan 0.000 0.445 6 S N 0.398 116.088 115.700 -0.016 0.000 2.461 6 S HA 0.518 4.988 4.470 -0.000 0.000 0.322 6 S C -0.884 173.705 174.600 -0.018 0.000 1.063 6 S CA -0.494 57.698 58.200 -0.014 0.000 1.120 6 S CB 0.383 63.574 63.200 -0.014 0.000 0.968 6 S HN 0.166 nan 8.310 nan 0.000 0.467 7 V N 6.565 126.470 119.914 -0.015 0.000 2.417 7 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 7 V C -0.162 175.925 176.094 -0.011 0.000 1.024 7 V CA -0.607 61.684 62.300 -0.016 0.000 0.861 7 V CB 1.458 33.274 31.823 -0.012 0.000 0.985 7 V HN 0.802 nan 8.190 nan 0.000 0.436 8 K N 3.139 123.527 120.400 -0.020 0.000 2.480 8 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 8 K C -0.773 175.808 176.600 -0.031 0.000 0.990 8 K CA -1.118 55.156 56.287 -0.021 0.000 0.857 8 K CB 2.444 34.928 32.500 -0.027 0.000 1.384 8 K HN 0.477 nan 8.250 nan 0.000 0.446 9 R N 1.117 121.603 120.500 -0.025 0.000 2.442 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 9 R C 0.704 176.963 176.300 -0.068 0.000 1.069 9 R CA 0.202 56.285 56.100 -0.029 0.000 1.022 9 R CB 0.202 30.496 30.300 -0.009 0.000 0.976 9 R HN 0.544 nan 8.270 nan 0.000 0.443 10 I N 1.369 121.866 120.570 -0.121 0.000 2.499 10 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 10 I C 0.963 177.009 176.117 -0.119 0.000 1.085 10 I CA 0.423 61.588 61.300 -0.225 0.000 1.422 10 I CB 0.037 37.654 38.000 -0.639 0.000 1.165 10 I HN 0.626 nan 8.210 nan 0.000 0.440 11 C N 0.099 119.379 119.300 -0.032 0.000 2.668 11 C HA 0.345 4.805 4.460 -0.000 0.000 0.355 11 C C 1.636 176.651 174.990 0.042 0.000 1.277 11 C CA -0.709 58.336 59.018 0.044 0.000 1.787 11 C CB 1.376 29.197 27.740 0.135 0.000 2.233 11 C HN 0.599 nan 8.230 nan 0.000 0.495 12 D N 0.389 120.811 120.400 0.038 0.000 2.311 12 D HA -0.187 4.453 4.640 -0.000 0.000 0.212 12 D C 1.295 177.615 176.300 0.035 0.000 0.972 12 D CA 1.183 55.200 54.000 0.029 0.000 0.887 12 D CB -0.334 40.480 40.800 0.023 0.000 0.915 12 D HN 0.744 nan 8.370 nan 0.000 0.497 13 K N -0.355 120.074 120.400 0.049 0.000 2.426 13 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 13 K C 0.350 176.982 176.600 0.053 0.000 1.028 13 K CA -0.210 56.104 56.287 0.046 0.000 1.047 13 K CB 0.331 32.858 32.500 0.046 0.000 0.821 13 K HN 0.114 nan 8.250 nan 0.000 0.513 14 C N 2.817 122.154 119.300 0.061 0.000 2.576 14 C HA 0.187 4.647 4.460 -0.000 0.000 0.401 14 C C 0.394 175.409 174.990 0.042 0.000 1.314 14 C CA -0.588 58.467 59.018 0.060 0.000 1.855 14 C CB -0.620 27.151 27.740 0.052 0.000 2.537 14 C HN 0.290 nan 8.230 nan 0.000 0.578 15 K N 2.158 122.584 120.400 0.044 0.000 2.203 15 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 15 K C -1.045 175.581 176.600 0.045 0.000 0.944 15 K CA -0.587 55.722 56.287 0.037 0.000 0.829 15 K CB 1.751 34.270 32.500 0.032 0.000 1.125 15 K HN 0.371 nan 8.250 nan 0.000 0.430 16 V N 4.316 124.253 119.914 0.039 0.000 2.240 16 V HA 0.182 4.302 4.120 -0.000 0.000 0.265 16 V C 0.176 176.298 176.094 0.048 0.000 1.073 16 V CA -0.656 61.673 62.300 0.049 0.000 0.857 16 V CB -0.068 31.778 31.823 0.038 0.000 1.114 16 V HN 0.648 nan 8.190 nan 0.000 0.469 17 I N 3.682 124.286 120.570 0.057 0.000 2.886 17 I HA 0.445 4.615 4.170 -0.000 0.000 0.299 17 I C 0.559 176.700 176.117 0.040 0.000 1.044 17 I CA -0.179 61.138 61.300 0.028 0.000 1.310 17 I CB 1.467 39.464 38.000 -0.005 0.000 1.441 17 I HN 0.541 nan 8.210 nan 0.000 0.578 18 R N 5.044 125.548 120.500 0.005 0.000 2.576 18 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 18 R C -1.027 175.257 176.300 -0.027 0.000 1.493 18 R CA -0.618 55.494 56.100 0.019 0.000 1.170 18 R CB 0.673 30.991 30.300 0.030 0.000 1.189 18 R HN 0.713 nan 8.270 nan 0.000 0.542 19 R N 2.143 122.583 120.500 -0.100 0.000 2.534 19 R HA 0.385 4.725 4.340 -0.000 0.000 0.301 19 R C -0.952 175.407 176.300 0.098 0.000 0.961 19 R CA -0.724 55.348 56.100 -0.047 0.000 0.871 19 R CB 0.952 31.169 30.300 -0.138 0.000 1.170 19 R HN 0.599 nan 8.270 nan 0.000 0.446 20 H N 1.781 120.805 119.070 -0.076 0.000 2.819 20 H HA -0.129 4.427 4.556 -0.000 0.000 0.315 20 H C 1.251 176.590 175.328 0.019 0.000 1.242 20 H CA 1.446 57.479 56.048 -0.025 0.000 1.157 20 H CB -1.558 28.191 29.762 -0.021 0.000 1.451 20 H HN 1.244 nan 8.280 nan 0.000 0.430 21 G N -0.876 107.967 108.800 0.071 0.000 2.257 21 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.267 21 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.267 21 G C 0.616 175.579 174.900 0.105 0.000 0.984 21 G CA 0.716 45.858 45.100 0.070 0.000 0.626 21 G HN 0.680 nan 8.290 nan 0.000 0.540 22 R N -0.683 119.920 120.500 0.171 0.000 2.668 22 R HA 0.613 4.953 4.340 -0.000 0.000 0.279 22 R C -0.316 176.160 176.300 0.293 0.000 0.976 22 R CA -0.753 55.492 56.100 0.241 0.000 0.978 22 R CB 2.174 32.705 30.300 0.386 0.000 1.133 22 R HN 0.054 nan 8.270 nan 0.000 0.484 23 V N 4.078 124.138 119.914 0.243 0.000 2.364 23 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 23 V C -0.706 175.577 176.094 0.314 0.000 1.036 23 V CA -0.265 62.171 62.300 0.227 0.000 0.880 23 V CB 0.146 32.034 31.823 0.108 0.000 0.991 23 V HN 0.549 nan 8.190 nan 0.000 0.460 24 Y N 3.517 123.828 120.300 0.018 0.000 2.654 24 Y HA 0.755 5.305 4.550 0.000 0.000 0.328 24 Y C 0.182 176.090 175.900 0.014 0.000 1.174 24 Y CA -1.591 56.518 58.100 0.014 0.000 1.293 24 Y CB 1.692 40.160 38.460 0.014 0.000 1.464 24 Y HN 0.236 nan 8.280 nan 0.000 0.559 25 V N 2.652 122.688 119.914 0.203 0.000 2.559 25 V HA 0.320 4.440 4.120 -0.000 0.000 0.289 25 V C -0.615 175.551 176.094 0.120 0.000 1.036 25 V CA -0.756 61.614 62.300 0.118 0.000 0.887 25 V CB 1.050 32.912 31.823 0.066 0.000 1.022 25 V HN 0.488 nan 8.190 nan 0.000 0.442 26 I N 3.702 124.335 120.570 0.105 0.000 2.577 26 I HA 0.679 4.849 4.170 -0.000 0.000 0.300 26 I C 0.177 176.338 176.117 0.074 0.000 0.990 26 I CA -0.196 61.156 61.300 0.088 0.000 1.283 26 I CB 1.610 39.648 38.000 0.064 0.000 1.411 26 I HN 0.684 nan 8.210 nan 0.000 0.515 27 C N 3.329 122.669 119.300 0.067 0.000 3.320 27 C HA 0.180 4.640 4.460 -0.000 0.000 0.335 27 C C 1.391 176.401 174.990 0.034 0.000 1.430 27 C CA -0.379 58.678 59.018 0.065 0.000 1.271 27 C CB 1.674 29.480 27.740 0.109 0.000 1.609 27 C HN 1.007 nan 8.230 nan 0.000 0.457 28 E N 1.120 121.332 120.200 0.021 0.000 2.028 28 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 28 E C 0.298 176.882 176.600 -0.027 0.000 0.984 28 E CA 1.176 57.575 56.400 -0.002 0.000 0.800 28 E CB -0.081 29.616 29.700 -0.004 0.000 0.758 28 E HN 0.702 nan 8.360 nan 0.000 0.448 29 N N 0.709 119.368 118.700 -0.068 0.000 2.455 29 N HA 0.075 4.815 4.740 -0.000 0.000 0.280 29 N C -1.694 173.757 175.510 -0.099 0.000 1.055 29 N CA -1.347 51.634 53.050 -0.114 0.000 0.961 29 N CB 1.421 39.781 38.487 -0.211 0.000 1.121 29 N HN -0.162 nan 8.380 nan 0.000 0.476 30 P HA -0.281 nan 4.420 nan 0.000 0.215 30 P C 0.625 177.917 177.300 -0.014 0.000 1.163 30 P CA 1.656 64.741 63.100 -0.025 0.000 0.894 30 P CB 0.183 31.871 31.700 -0.020 0.000 0.791 31 K N -0.897 119.476 120.400 -0.045 0.000 2.163 31 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 31 K C 2.010 178.696 176.600 0.144 0.000 1.048 31 K CA 1.685 57.980 56.287 0.013 0.000 0.928 31 K CB -0.605 31.884 32.500 -0.019 0.000 0.716 31 K HN 0.530 nan 8.250 nan 0.000 0.459 32 H N -0.374 118.698 119.070 0.003 0.000 2.533 32 H HA 0.077 4.633 4.556 -0.000 0.000 0.271 32 H C 0.185 175.517 175.328 0.006 0.000 1.000 32 H CA -0.388 55.662 56.048 0.004 0.000 1.149 32 H CB 0.333 30.099 29.762 0.007 0.000 1.375 32 H HN -0.038 nan 8.280 nan 0.000 0.582 33 K N 2.432 122.901 120.400 0.114 0.000 2.363 33 K HA 0.036 4.356 4.320 -0.000 0.000 0.289 33 K C -0.390 176.230 176.600 0.033 0.000 1.063 33 K CA 0.141 56.471 56.287 0.071 0.000 0.967 33 K CB 0.466 32.996 32.500 0.052 0.000 0.987 33 K HN 0.419 nan 8.250 nan 0.000 0.473 34 Q N 2.334 122.146 119.800 0.019 0.000 2.385 34 Q HA 0.495 4.835 4.340 -0.000 0.000 0.262 34 Q C -0.666 175.248 176.000 -0.144 0.000 1.050 34 Q CA -0.988 54.791 55.803 -0.041 0.000 0.903 34 Q CB 2.091 30.815 28.738 -0.023 0.000 1.325 34 Q HN 0.391 nan 8.270 nan 0.000 0.485 35 R N 1.289 121.660 120.500 -0.217 0.000 2.983 35 R HA 0.036 4.376 4.340 -0.000 0.000 0.290 35 R C -1.625 174.527 176.300 -0.247 0.000 1.327 35 R CA -0.153 55.684 56.100 -0.439 0.000 1.062 35 R CB 1.184 31.076 30.300 -0.680 0.000 1.307 35 R HN 0.742 nan 8.270 nan 0.000 0.389 36 Q N 2.603 122.314 119.800 -0.149 0.000 2.255 36 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 36 Q C -0.527 175.433 176.000 -0.066 0.000 1.068 36 Q CA 0.933 56.692 55.803 -0.072 0.000 0.911 36 Q CB 0.829 29.555 28.738 -0.020 0.000 1.157 36 Q HN 0.830 nan 8.270 nan 0.000 0.380 37 G N 0.000 108.767 108.800 -0.055 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 45.076 45.100 -0.040 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925