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 1cky_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGTIKENII FGVSYDEYRY RSVIKA 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 P HA 0.174 4.589 4.420 -0.008 0.000 0.307 2 P C -1.209 176.083 177.300 -0.014 0.000 1.306 2 P CA -0.370 62.726 63.100 -0.006 0.000 0.742 2 P CB 0.780 32.477 31.700 -0.005 0.000 1.349 3 G N -1.042 107.744 108.800 -0.024 0.000 3.015 3 G HA2 0.106 4.054 3.960 -0.020 0.000 0.281 3 G HA3 0.106 4.047 3.960 -0.032 0.000 0.281 3 G C -0.423 174.460 174.900 -0.028 0.000 1.386 3 G CA -0.133 44.951 45.100 -0.026 0.000 0.959 3 G HN 0.139 8.412 8.290 -0.030 0.000 0.522 4 T N 1.945 116.482 114.554 -0.027 0.000 3.419 4 T HA 0.029 4.364 4.350 -0.025 0.000 0.228 4 T C 0.310 174.990 174.700 -0.033 0.000 0.939 4 T CA -1.209 60.875 62.100 -0.026 0.000 0.992 4 T CB -1.378 67.477 68.868 -0.021 0.000 1.186 4 T HN 0.280 8.504 8.240 -0.026 0.000 0.612 5 I N 1.526 122.070 120.570 -0.043 0.000 6.382 5 I HA -0.405 3.726 4.170 -0.065 0.000 0.126 5 I C -1.385 174.704 176.117 -0.047 0.000 1.458 5 I CA 1.010 62.279 61.300 -0.052 0.000 2.495 5 I CB 0.008 37.978 38.000 -0.049 0.000 2.764 5 I HN -0.618 7.482 8.210 -0.044 0.083 0.289 6 K N 7.529 127.899 120.400 -0.050 0.000 2.536 6 K HA 0.009 4.304 4.320 -0.042 0.000 0.335 6 K C -1.238 175.335 176.600 -0.045 0.000 1.390 6 K CA -0.370 55.892 56.287 -0.042 0.000 1.083 6 K CB 0.700 33.181 32.500 -0.033 0.000 1.416 6 K HN -0.318 7.897 8.250 -0.057 0.000 0.509 7 E N 2.383 122.553 120.200 -0.051 0.000 2.302 7 E HA -0.251 4.066 4.350 -0.054 0.000 0.186 7 E C -1.583 174.980 176.600 -0.062 0.000 1.444 7 E CA 0.239 56.608 56.400 -0.052 0.000 0.671 7 E CB -0.231 29.445 29.700 -0.039 0.000 1.122 7 E HN 0.094 8.422 8.360 -0.053 0.000 0.366 8 N N 1.034 119.685 118.700 -0.082 0.000 2.636 8 N HA 0.097 4.788 4.740 -0.082 0.000 0.287 8 N C -0.876 174.554 175.510 -0.134 0.000 1.817 8 N CA -0.409 52.585 53.050 -0.093 0.000 0.842 8 N CB 0.621 39.058 38.487 -0.083 0.000 1.353 8 N HN -0.145 8.181 8.380 -0.090 0.000 0.500 9 I N -0.803 119.685 120.570 -0.137 0.000 2.850 9 I HA -0.276 3.778 4.170 -0.194 0.000 0.266 9 I C 0.395 176.362 176.117 -0.249 0.000 1.257 9 I CA 0.632 61.830 61.300 -0.169 0.000 1.465 9 I CB -0.037 37.894 38.000 -0.114 0.000 1.091 9 I HN -0.318 7.827 8.210 -0.110 0.000 0.467 10 I N -2.096 118.329 120.570 -0.241 0.000 3.279 10 I HA -0.270 3.614 4.170 -0.477 0.000 0.294 10 I C 1.261 177.170 176.117 -0.346 0.000 1.263 10 I CA 0.323 61.432 61.300 -0.319 0.000 1.389 10 I CB -0.378 37.542 38.000 -0.133 0.000 1.329 10 I HN -0.580 7.458 8.210 -0.173 0.068 0.594 11 F N 2.706 122.640 119.950 -0.027 0.000 2.600 11 F HA -0.176 4.235 4.527 -0.194 0.000 0.369 11 F C 0.420 176.113 175.800 -0.177 0.000 1.164 11 F CA 0.550 58.464 58.000 -0.144 0.000 1.375 11 F CB -2.454 36.515 39.000 -0.053 0.000 1.633 11 F HN 0.535 8.610 8.300 -0.375 0.000 0.624 12 G N -0.577 108.187 108.800 -0.059 0.000 3.873 12 G HA2 0.081 4.030 3.960 -0.019 0.000 0.232 12 G HA3 0.081 4.030 3.960 -0.019 0.000 0.232 12 G C -0.524 174.326 174.900 -0.084 0.000 1.097 12 G CA 0.075 45.149 45.100 -0.043 0.000 0.889 12 G HN 0.323 8.435 8.290 -0.123 0.104 0.532 13 V N 1.201 121.019 119.914 -0.160 0.000 3.272 13 V HA 0.263 4.300 4.120 -0.139 0.000 0.361 13 V C -1.219 174.752 176.094 -0.204 0.000 1.288 13 V CA -2.154 60.026 62.300 -0.200 0.000 1.315 13 V CB -1.064 30.580 31.823 -0.298 0.000 1.235 13 V HN -0.810 7.264 8.190 -0.193 0.000 0.465 14 S N -0.805 114.843 115.700 -0.088 0.000 3.407 14 S HA -0.234 4.349 4.470 0.189 0.000 0.394 14 S C -0.723 173.882 174.600 0.008 0.000 0.801 14 S CA 0.706 58.935 58.200 0.048 0.000 1.347 14 S CB -0.314 62.900 63.200 0.024 0.000 1.257 14 S HN -0.274 7.882 8.310 -0.064 0.116 0.618 15 Y N 5.188 125.544 120.300 0.094 0.000 2.627 15 Y HA -0.132 4.452 4.550 0.058 0.000 0.339 15 Y C -0.429 175.600 175.900 0.216 0.000 1.137 15 Y CA -1.173 56.992 58.100 0.109 0.000 1.361 15 Y CB -0.666 37.851 38.460 0.095 0.000 1.180 15 Y HN 0.040 8.457 8.280 0.228 0.000 0.512 16 D N -0.586 120.038 120.400 0.372 0.000 2.764 16 D HA -0.377 4.337 4.640 0.124 0.000 0.225 16 D C -1.308 175.287 176.300 0.491 0.000 1.190 16 D CA 1.648 55.838 54.000 0.317 0.000 0.612 16 D CB -0.270 40.579 40.800 0.082 0.000 1.024 16 D HN -0.412 7.992 8.370 0.257 0.120 0.411 17 E N -4.112 116.452 120.200 0.606 0.000 2.527 17 E HA -0.068 4.526 4.350 0.299 -0.064 0.211 17 E C 1.259 178.015 176.600 0.259 0.000 1.031 17 E CA 0.292 56.905 56.400 0.355 0.000 1.654 17 E CB 0.159 30.021 29.700 0.271 0.000 2.873 17 E HN -0.205 8.577 8.360 0.736 0.020 1.109 18 Y N 1.804 122.159 120.300 0.091 0.000 2.040 18 Y HA -0.240 4.299 4.550 -0.018 0.000 0.275 18 Y C 0.976 176.747 175.900 -0.216 0.000 1.171 18 Y CA 2.641 60.715 58.100 -0.043 0.000 1.123 18 Y CB 0.001 38.466 38.460 0.009 0.000 0.963 18 Y HN -0.334 8.311 8.280 0.609 0.000 0.493 19 R N -3.231 117.033 120.500 -0.394 0.000 2.690 19 R HA 0.083 4.255 4.340 -0.281 0.000 0.419 19 R C -1.767 174.109 176.300 -0.706 0.000 1.090 19 R CA -0.184 55.594 56.100 -0.537 0.000 1.064 19 R CB -0.220 29.769 30.300 -0.519 0.000 1.391 19 R HN -0.098 7.794 8.270 -0.630 0.000 0.586 20 Y N -4.149 116.207 120.300 0.092 0.000 2.448 20 Y HA 0.168 4.751 4.550 0.055 0.000 0.257 20 Y C -0.548 175.386 175.900 0.056 0.000 1.089 20 Y CA -0.263 57.879 58.100 0.070 0.000 1.245 20 Y CB 1.524 40.032 38.460 0.081 0.000 1.282 20 Y HN -0.767 7.227 8.280 -0.150 0.196 0.529 21 R N -0.671 119.914 120.500 0.143 0.000 2.881 21 R HA 0.160 4.558 4.340 0.097 0.000 0.331 21 R C -0.791 175.529 176.300 0.033 0.000 1.207 21 R CA 0.300 56.456 56.100 0.095 0.000 1.265 21 R CB 0.842 31.206 30.300 0.106 0.000 1.351 21 R HN -0.731 7.595 8.270 0.093 0.000 0.613 22 S N -1.988 113.719 115.700 0.011 0.000 3.595 22 S HA 0.019 4.482 4.470 -0.011 0.000 0.122 22 S C -1.475 173.110 174.600 -0.025 0.000 0.849 22 S CA 0.289 58.478 58.200 -0.019 0.000 0.827 22 S CB -0.191 62.980 63.200 -0.049 0.000 1.236 22 S HN -0.163 8.161 8.310 0.024 0.000 0.681 23 V N -0.084 119.826 119.914 -0.006 0.000 3.415 23 V HA 0.107 4.216 4.120 -0.019 0.000 0.204 23 V C -0.165 175.933 176.094 0.006 0.000 1.365 23 V CA 0.577 62.873 62.300 -0.007 0.000 1.310 23 V CB 0.893 32.712 31.823 -0.007 0.000 1.231 23 V HN 0.002 8.199 8.190 0.012 0.000 0.538 24 I N -0.421 120.162 120.570 0.020 0.000 3.399 24 I HA 0.196 4.374 4.170 0.014 0.000 0.345 24 I C -0.102 176.029 176.117 0.023 0.000 1.512 24 I CA 0.495 61.808 61.300 0.021 0.000 1.047 24 I CB 0.223 38.241 38.000 0.029 0.000 1.552 24 I HN -0.425 7.803 8.210 0.031 0.000 0.494 25 K N 2.020 122.431 120.400 0.019 0.000 3.320 25 K HA 0.084 4.416 4.320 0.019 0.000 0.194 25 K C -0.465 176.142 176.600 0.011 0.000 1.085 25 K CA -0.045 56.253 56.287 0.019 0.000 0.901 25 K CB -0.427 32.090 32.500 0.028 0.000 0.765 25 K HN -0.364 7.833 8.250 0.014 0.062 0.480 26 A N 0.000 122.824 122.820 0.006 0.000 2.254 26 A HA 0.000 4.320 4.320 0.000 0.000 0.244 26 A CA 0.000 52.038 52.037 0.002 0.000 0.836 26 A CB 0.000 19.002 19.000 0.003 0.000 0.831 26 A HN 0.000 8.154 8.150 0.007 0.000 0.486