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 1ho9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSSIVHLCAI SLIRYWSITQ AIEYNLKRTP RR 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 T HA 0.000 4.362 4.350 0.020 0.000 0.228 1 T C 0.000 174.717 174.700 0.028 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 S N 1.938 117.654 115.700 0.027 0.000 2.547 2 S HA 0.027 4.517 4.470 0.034 0.000 0.235 2 S C 1.523 176.160 174.600 0.061 0.000 0.980 2 S CA 1.747 59.968 58.200 0.035 0.000 0.941 2 S CB -0.126 63.087 63.200 0.022 0.000 0.763 2 S HN 0.108 8.430 8.310 0.021 0.000 0.532 3 S N 0.995 116.733 115.700 0.063 0.000 2.489 3 S HA -0.129 4.419 4.470 0.131 0.000 0.228 3 S C 1.195 175.870 174.600 0.125 0.000 0.995 3 S CA 1.790 60.055 58.200 0.108 0.000 0.934 3 S CB -0.409 62.840 63.200 0.081 0.000 0.771 3 S HN 0.002 8.276 8.310 0.046 0.064 0.522 4 I N 1.456 122.068 120.570 0.070 0.000 2.206 4 I HA -0.318 3.868 4.170 0.026 0.000 0.239 4 I C 1.194 177.333 176.117 0.035 0.000 1.078 4 I CA 2.468 63.791 61.300 0.038 0.000 1.367 4 I CB -0.462 37.551 38.000 0.021 0.000 1.078 4 I HN -0.045 8.038 8.210 0.055 0.160 0.413 5 V N 0.129 120.072 119.914 0.049 0.000 2.439 5 V HA -0.643 3.493 4.120 0.027 0.000 0.253 5 V C 1.376 177.514 176.094 0.074 0.000 1.074 5 V CA 4.595 66.923 62.300 0.048 0.000 1.076 5 V CB -0.608 31.243 31.823 0.047 0.000 0.664 5 V HN -0.258 7.961 8.190 0.048 0.000 0.461 6 H N 1.018 120.095 119.070 0.011 0.000 2.253 6 H HA -0.332 4.230 4.556 0.009 0.000 0.296 6 H C 1.445 176.783 175.328 0.018 0.000 1.074 6 H CA 3.882 59.937 56.048 0.011 0.000 1.263 6 H CB -0.319 29.448 29.762 0.009 0.000 1.363 6 H HN -0.618 7.662 8.280 0.190 0.114 0.489 7 L N -3.398 117.551 121.223 -0.458 0.000 2.083 7 L HA -0.249 3.716 4.340 -0.625 0.000 0.209 7 L C 1.798 178.576 176.870 -0.153 0.000 1.083 7 L CA 3.102 57.688 54.840 -0.423 0.000 0.752 7 L CB -0.976 40.916 42.059 -0.279 0.000 0.899 7 L HN -0.757 7.323 8.230 -0.250 0.000 0.433 8 C N 0.326 119.581 119.300 -0.074 0.000 2.359 8 C HA -0.659 3.790 4.460 -0.019 0.000 0.277 8 C C 1.704 176.696 174.990 0.004 0.000 1.192 8 C CA 6.116 65.122 59.018 -0.020 0.000 1.759 8 C CB -0.778 26.960 27.740 -0.003 0.000 2.038 8 C HN 0.556 8.569 8.230 -0.062 0.179 0.448 9 A N -0.502 122.324 122.820 0.010 0.000 1.863 9 A HA -0.484 3.858 4.320 0.037 0.000 0.218 9 A C 1.774 179.376 177.584 0.031 0.000 1.233 9 A CA 3.340 55.394 52.037 0.029 0.000 0.655 9 A CB -1.046 17.979 19.000 0.041 0.000 0.839 9 A HN 0.289 8.337 8.150 0.013 0.110 0.454 10 I N -2.218 118.355 120.570 0.004 0.000 2.091 10 I HA -0.696 3.483 4.170 0.016 0.000 0.240 10 I C 1.873 178.023 176.117 0.055 0.000 1.046 10 I CA 4.234 65.538 61.300 0.007 0.000 1.306 10 I CB -0.427 37.549 38.000 -0.040 0.000 1.018 10 I HN -0.667 7.531 8.210 -0.021 0.000 0.404 11 S N -1.156 114.584 115.700 0.067 0.000 2.377 11 S HA -0.387 4.215 4.470 0.220 0.000 0.224 11 S C 2.137 176.911 174.600 0.290 0.000 1.042 11 S CA 3.547 61.862 58.200 0.191 0.000 1.086 11 S CB -0.009 63.270 63.200 0.131 0.000 0.995 11 S HN 0.208 8.413 8.310 0.011 0.112 0.428 12 L N 0.742 122.072 121.223 0.180 0.000 1.976 12 L HA -0.395 4.071 4.340 0.209 0.000 0.223 12 L C 2.421 179.441 176.870 0.250 0.000 1.081 12 L CA 3.337 58.292 54.840 0.192 0.000 0.784 12 L CB -0.821 41.306 42.059 0.113 0.000 0.896 12 L HN 0.353 8.534 8.230 0.107 0.113 0.438 13 I N -1.514 119.156 120.570 0.167 0.000 2.087 13 I HA -0.666 3.602 4.170 0.163 0.000 0.240 13 I C 2.161 178.418 176.117 0.234 0.000 1.054 13 I CA 4.248 65.633 61.300 0.141 0.000 1.311 13 I CB -0.541 37.465 38.000 0.009 0.000 1.024 13 I HN 0.147 8.424 8.210 0.111 0.000 0.402 14 R N -0.781 119.800 120.500 0.136 0.000 2.170 14 R HA -0.349 4.017 4.340 0.043 0.000 0.242 14 R C 1.163 177.408 176.300 -0.092 0.000 1.145 14 R CA 3.002 59.109 56.100 0.011 0.000 0.984 14 R CB 0.093 30.334 30.300 -0.099 0.000 0.869 14 R HN 0.045 8.382 8.270 0.112 0.000 0.455 15 Y N -3.905 116.479 120.300 0.139 0.000 2.681 15 Y HA 0.184 4.762 4.550 0.047 0.000 0.267 15 Y C -0.308 175.654 175.900 0.104 0.000 1.166 15 Y CA -0.967 57.183 58.100 0.084 0.000 1.209 15 Y CB -0.041 38.447 38.460 0.048 0.000 1.161 15 Y HN -0.157 8.144 8.280 0.353 0.191 0.534 16 W N 0.027 121.376 121.300 0.082 0.000 2.388 16 W HA -0.232 4.464 4.660 0.060 0.000 0.294 16 W C -0.085 176.454 176.519 0.032 0.000 1.212 16 W CA 0.595 57.969 57.345 0.048 0.000 1.271 16 W CB 0.199 29.671 29.460 0.020 0.000 1.126 16 W HN 0.135 8.450 8.180 0.528 0.182 0.535 17 S N 1.862 117.058 115.700 -0.840 0.000 4.027 17 S HA -0.119 3.547 4.470 -1.340 0.000 0.188 17 S C 0.131 174.509 174.600 -0.371 0.000 1.230 17 S CA 1.321 58.990 58.200 -0.886 0.000 0.920 17 S CB -1.404 61.415 63.200 -0.636 0.000 1.577 17 S HN -0.028 7.966 8.310 -0.527 0.000 0.445 18 I N 3.063 123.465 120.570 -0.280 0.000 5.065 18 I HA 0.130 4.227 4.170 -0.122 0.000 0.319 18 I C -1.376 174.683 176.117 -0.097 0.000 1.139 18 I CA 0.788 62.015 61.300 -0.121 0.000 1.476 18 I CB 1.363 39.356 38.000 -0.012 0.000 1.787 18 I HN 0.686 8.650 8.210 -0.332 0.047 0.549 19 T N 1.990 116.497 114.554 -0.079 0.000 2.668 19 T HA -0.394 3.945 4.350 -0.019 0.000 0.262 19 T C 1.965 176.619 174.700 -0.078 0.000 1.045 19 T CA 3.887 65.964 62.100 -0.039 0.000 1.152 19 T CB 0.193 69.071 68.868 0.016 0.000 0.864 19 T HN -0.557 7.640 8.240 -0.071 0.000 0.419 20 Q N -0.075 119.640 119.800 -0.142 0.000 2.082 20 Q HA -0.335 3.918 4.340 -0.144 0.000 0.211 20 Q C 1.141 177.035 176.000 -0.176 0.000 1.002 20 Q CA 2.997 58.691 55.803 -0.182 0.000 0.868 20 Q CB -0.180 28.395 28.738 -0.273 0.000 0.931 20 Q HN -0.194 7.969 8.270 -0.177 0.000 0.414 21 A N -3.122 119.603 122.820 -0.157 0.000 3.173 21 A HA 0.118 4.412 4.320 -0.044 0.000 0.304 21 A C -1.647 175.914 177.584 -0.038 0.000 1.318 21 A CA -0.373 51.615 52.037 -0.082 0.000 1.069 21 A CB -1.299 17.643 19.000 -0.098 0.000 1.147 21 A HN -0.041 7.987 8.150 -0.203 0.000 0.547 22 I N 0.224 120.792 120.570 -0.002 0.000 3.565 22 I HA -0.008 4.161 4.170 -0.002 0.000 0.287 22 I C 0.453 176.597 176.117 0.046 0.000 1.193 22 I CA 1.273 62.581 61.300 0.012 0.000 1.402 22 I CB 1.412 39.415 38.000 0.006 0.000 1.284 22 I HN -0.405 7.774 8.210 0.009 0.037 0.454 23 E N -0.105 120.154 120.200 0.098 0.000 2.134 23 E HA -0.023 4.363 4.350 0.060 0.000 0.194 23 E C 1.705 178.387 176.600 0.137 0.000 0.937 23 E CA 1.920 58.385 56.400 0.109 0.000 0.874 23 E CB 0.388 30.164 29.700 0.126 0.000 0.853 23 E HN 0.052 8.487 8.360 0.124 0.000 0.471 24 Y N -1.242 119.049 120.300 -0.016 0.000 2.062 24 Y HA -0.436 4.107 4.550 -0.011 0.000 0.276 24 Y C 1.840 177.730 175.900 -0.018 0.000 1.189 24 Y CA 4.237 62.328 58.100 -0.015 0.000 1.130 24 Y CB -0.386 38.064 38.460 -0.017 0.000 0.959 24 Y HN 0.327 8.952 8.280 0.575 0.000 0.499 25 N N -2.177 116.615 118.700 0.153 0.000 2.037 25 N HA -0.409 4.372 4.740 0.069 0.000 0.196 25 N C 2.168 177.698 175.510 0.034 0.000 1.034 25 N CA 2.783 55.873 53.050 0.067 0.000 0.861 25 N CB -0.162 38.344 38.487 0.033 0.000 1.039 25 N HN -0.300 8.188 8.380 0.166 -0.009 0.427 26 L N -0.796 120.444 121.223 0.028 0.000 1.976 26 L HA -0.322 4.021 4.340 0.005 0.000 0.223 26 L C 1.411 178.277 176.870 -0.006 0.000 1.081 26 L CA 3.033 57.878 54.840 0.008 0.000 0.784 26 L CB 0.372 42.435 42.059 0.007 0.000 0.896 26 L HN -0.603 7.587 8.230 0.041 0.066 0.438 27 K N -1.989 118.398 120.400 -0.021 0.000 2.363 27 K HA -0.020 4.281 4.320 -0.032 0.000 0.240 27 K C -1.099 175.474 176.600 -0.045 0.000 1.169 27 K CA -1.261 55.000 56.287 -0.044 0.000 1.131 27 K CB -1.566 30.891 32.500 -0.073 0.000 1.771 27 K HN -0.666 7.571 8.250 -0.022 0.000 0.380 28 R N 0.963 121.453 120.500 -0.017 0.000 2.890 28 R HA -0.297 4.052 4.340 0.016 0.000 0.271 28 R C 0.190 176.479 176.300 -0.019 0.000 0.983 28 R CA 1.916 58.014 56.100 -0.004 0.000 1.145 28 R CB 0.214 30.515 30.300 0.002 0.000 1.050 28 R HN -0.555 7.672 8.270 -0.010 0.036 0.465 29 T N -1.048 113.504 114.554 -0.003 0.000 3.574 29 T HA -0.183 4.171 4.350 0.006 0.000 0.406 29 T C -2.115 172.563 174.700 -0.036 0.000 0.765 29 T CA 0.391 62.485 62.100 -0.009 0.000 2.116 29 T CB -1.519 67.341 68.868 -0.013 0.000 1.724 29 T HN 0.206 8.455 8.240 0.015 0.000 0.738 30 P HA 0.087 4.392 4.420 -0.191 0.000 0.279 30 P C -0.137 177.135 177.300 -0.047 0.000 1.282 30 P CA -0.459 62.575 63.100 -0.110 0.000 0.788 30 P CB 0.817 32.456 31.700 -0.100 0.000 1.139 31 R N -0.831 119.629 120.500 -0.067 0.000 1.070 31 R HA -0.324 4.004 4.340 -0.020 0.000 0.423 31 R C -0.532 175.754 176.300 -0.023 0.000 1.363 31 R CA 0.800 56.890 56.100 -0.017 0.000 1.323 31 R CB 0.437 30.754 30.300 0.028 0.000 3.683 31 R HN 0.217 8.400 8.270 -0.146 0.000 0.499 32 R N 0.000 120.489 120.500 -0.018 0.000 0.000 32 R HA 0.000 4.325 4.340 -0.025 0.000 0.000 32 R CA 0.000 56.090 56.100 -0.016 0.000 0.000 32 R CB 0.000 30.294 30.300 -0.010 0.000 0.000 32 R HN 0.000 8.263 8.270 -0.012 0.000 0.000