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 1hn3_11_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGRRFLV TVRIQRAGRP LQERVFLVKF VRSRRPRTAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.278 115.402 115.700 -0.034 0.000 2.387 2 S HA 0.026 4.461 4.470 -0.057 0.000 0.221 2 S C 0.033 174.608 174.600 -0.043 0.000 1.041 2 S CA 0.141 58.296 58.200 -0.074 0.000 0.959 2 S CB 0.584 63.694 63.200 -0.150 0.000 0.843 2 S HN -0.112 8.176 8.310 -0.037 0.000 0.488 3 H N 2.007 121.069 119.070 -0.014 0.000 3.432 3 H HA -0.063 4.483 4.556 -0.015 0.000 0.252 3 H C -0.691 174.629 175.328 -0.013 0.000 1.397 3 H CA 0.082 56.122 56.048 -0.012 0.000 1.549 3 H CB -1.418 28.340 29.762 -0.005 0.000 1.699 3 H HN -0.069 8.207 8.280 -0.007 0.000 0.523 4 M N 3.414 123.076 119.600 0.103 0.000 2.359 4 M HA 0.105 4.611 4.480 0.043 0.000 0.322 4 M C 0.324 176.644 176.300 0.034 0.000 1.166 4 M CA 0.192 55.514 55.300 0.036 0.000 1.067 4 M CB 1.142 33.721 32.600 -0.035 0.000 1.523 4 M HN -0.229 8.104 8.290 0.093 0.013 0.467 5 G N -0.779 108.044 108.800 0.040 0.000 2.260 5 G HA2 -0.104 3.915 3.960 0.098 0.000 0.250 5 G HA3 -0.104 3.885 3.960 0.048 0.000 0.250 5 G C -0.735 174.217 174.900 0.086 0.000 1.340 5 G CA -0.534 44.607 45.100 0.069 0.000 1.056 5 G HN -0.028 8.289 8.290 0.045 0.000 0.471 6 R N -0.230 120.311 120.500 0.069 0.000 1.200 6 R HA -0.519 3.843 4.340 0.038 0.000 0.019 6 R C 1.206 177.548 176.300 0.071 0.000 0.961 6 R CA 2.011 58.143 56.100 0.053 0.000 1.980 6 R CB -1.143 29.178 30.300 0.036 0.000 0.141 6 R HN 0.414 8.720 8.270 0.061 0.000 0.730 7 R N -2.040 118.517 120.500 0.094 0.000 2.066 7 R HA -0.208 4.162 4.340 0.049 0.000 0.232 7 R C 1.867 178.229 176.300 0.103 0.000 1.131 7 R CA 3.064 59.217 56.100 0.087 0.000 0.955 7 R CB -0.076 30.283 30.300 0.098 0.000 0.851 7 R HN 0.102 8.374 8.270 0.098 0.056 0.432 8 F N -0.192 119.762 119.950 0.007 0.000 2.216 8 F HA -0.222 4.309 4.527 0.007 0.000 0.300 8 F C 1.940 177.743 175.800 0.006 0.000 1.085 8 F CA 3.539 61.544 58.000 0.007 0.000 1.326 8 F CB -0.234 38.772 39.000 0.009 0.000 1.027 8 F HN -0.486 8.016 8.300 0.336 0.000 0.497 9 L N -2.844 118.478 121.223 0.165 0.000 2.141 9 L HA -0.326 4.077 4.340 0.106 0.000 0.209 9 L C 1.571 178.458 176.870 0.029 0.000 1.094 9 L CA 2.993 57.886 54.840 0.089 0.000 0.763 9 L CB -0.603 41.499 42.059 0.071 0.000 0.908 9 L HN 0.025 8.343 8.230 0.181 0.020 0.437 10 V N -1.129 118.792 119.914 0.012 0.000 2.427 10 V HA -0.469 3.648 4.120 -0.004 0.000 0.248 10 V C 1.884 177.951 176.094 -0.044 0.000 1.051 10 V CA 4.388 66.681 62.300 -0.012 0.000 1.048 10 V CB -0.411 31.407 31.823 -0.009 0.000 0.666 10 V HN -0.702 7.387 8.190 0.029 0.118 0.456 11 T N 2.280 116.777 114.554 -0.095 0.000 2.737 11 T HA -0.316 3.968 4.350 -0.111 0.000 0.265 11 T C 2.074 176.708 174.700 -0.110 0.000 1.038 11 T CA 4.554 66.567 62.100 -0.145 0.000 1.144 11 T CB -0.229 68.460 68.868 -0.298 0.000 0.866 11 T HN -0.672 7.506 8.240 -0.105 0.000 0.434 12 V N -0.768 119.090 119.914 -0.094 0.000 2.427 12 V HA -0.332 3.757 4.120 -0.052 0.000 0.248 12 V C 1.561 177.644 176.094 -0.018 0.000 1.051 12 V CA 3.091 65.366 62.300 -0.041 0.000 1.048 12 V CB -1.505 30.325 31.823 0.011 0.000 0.666 12 V HN -0.477 7.650 8.190 -0.104 0.000 0.456 13 R N 0.095 120.587 120.500 -0.012 0.000 2.127 13 R HA -0.299 4.042 4.340 0.002 0.000 0.238 13 R C 2.840 179.135 176.300 -0.009 0.000 1.134 13 R CA 3.627 59.725 56.100 -0.004 0.000 0.975 13 R CB -0.256 30.044 30.300 0.000 0.000 0.865 13 R HN -0.359 7.903 8.270 -0.014 0.000 0.447 14 I N -1.609 118.950 120.570 -0.018 0.000 2.353 14 I HA -0.408 3.756 4.170 -0.009 0.000 0.248 14 I C 1.719 177.826 176.117 -0.015 0.000 1.119 14 I CA 3.514 64.804 61.300 -0.016 0.000 1.417 14 I CB -0.068 37.918 38.000 -0.023 0.000 1.078 14 I HN -0.698 7.385 8.210 -0.028 0.110 0.421 15 Q N -0.612 119.174 119.800 -0.022 0.000 2.123 15 Q HA -0.341 3.989 4.340 -0.016 0.000 0.199 15 Q C 2.201 178.196 176.000 -0.008 0.000 0.966 15 Q CA 2.797 58.590 55.803 -0.018 0.000 0.845 15 Q CB 0.294 29.017 28.738 -0.025 0.000 0.907 15 Q HN -0.692 7.468 8.270 -0.030 0.093 0.439 16 R N -3.548 116.949 120.500 -0.005 0.000 2.200 16 R HA -0.104 4.237 4.340 0.002 0.000 0.208 16 R C 1.520 177.821 176.300 0.002 0.000 1.033 16 R CA 0.982 57.083 56.100 0.001 0.000 1.000 16 R CB -0.495 29.808 30.300 0.005 0.000 0.906 16 R HN 0.128 8.394 8.270 -0.007 0.000 0.462 17 A N -3.119 119.701 122.820 -0.000 0.000 2.119 17 A HA -0.024 4.297 4.320 0.003 0.000 0.217 17 A C -0.007 177.578 177.584 0.002 0.000 1.153 17 A CA 0.477 52.515 52.037 0.002 0.000 0.692 17 A CB 0.173 19.173 19.000 0.001 0.000 0.799 17 A HN -0.254 7.757 8.150 -0.003 0.138 0.458 18 G N -1.883 106.917 108.800 0.001 0.000 3.138 18 G HA2 -0.373 3.589 3.960 0.002 0.000 0.247 18 G HA3 -0.373 3.590 3.960 0.004 0.000 0.247 18 G C -0.338 174.564 174.900 0.004 0.000 1.642 18 G CA -0.094 45.008 45.100 0.003 0.000 1.087 18 G HN -0.748 7.496 8.290 -0.001 0.045 0.558 19 R N 3.528 124.032 120.500 0.007 0.000 2.756 19 R HA 0.031 4.378 4.340 0.011 0.000 0.264 19 R C -0.778 175.528 176.300 0.010 0.000 1.026 19 R CA -0.544 55.563 56.100 0.011 0.000 1.121 19 R CB -0.407 29.902 30.300 0.015 0.000 0.999 19 R HN 0.134 8.408 8.270 0.007 0.000 0.449 20 P HA -0.140 4.282 4.420 0.004 0.000 0.210 20 P C -0.514 176.795 177.300 0.016 0.000 1.191 20 P CA 1.648 64.755 63.100 0.012 0.000 0.917 20 P CB 0.610 32.321 31.700 0.018 0.000 0.778 21 L N -7.669 113.571 121.223 0.027 0.000 1.282 21 L HA 0.047 4.400 4.340 0.020 0.000 0.066 21 L C -0.650 176.244 176.870 0.040 0.000 1.525 21 L CA 1.580 56.437 54.840 0.028 0.000 1.112 21 L CB 0.073 42.148 42.059 0.027 0.000 2.241 21 L HN -0.696 7.554 8.230 0.034 0.000 0.439 22 Q N -1.299 118.540 119.800 0.064 0.000 2.103 22 Q HA 0.216 4.592 4.340 0.061 0.000 0.219 22 Q C 0.554 176.644 176.000 0.151 0.000 0.784 22 Q CA -0.345 55.510 55.803 0.087 0.000 1.014 22 Q CB 1.292 30.083 28.738 0.089 0.000 1.183 22 Q HN 0.043 8.354 8.270 0.068 0.000 0.469 23 E N 2.121 122.398 120.200 0.127 0.000 2.072 23 E HA -0.261 4.208 4.350 0.199 0.000 0.191 23 E C 2.087 178.779 176.600 0.154 0.000 0.985 23 E CA 3.026 59.512 56.400 0.144 0.000 0.801 23 E CB -0.245 29.499 29.700 0.073 0.000 0.750 23 E HN 0.520 8.933 8.360 0.088 0.000 0.452 24 R N -1.280 119.282 120.500 0.104 0.000 2.092 24 R HA -0.163 4.230 4.340 0.088 0.000 0.231 24 R C 2.138 178.499 176.300 0.102 0.000 1.119 24 R CA 2.989 59.142 56.100 0.088 0.000 0.970 24 R CB -0.596 29.736 30.300 0.054 0.000 0.864 24 R HN 0.227 8.546 8.270 0.082 0.000 0.440 25 V N -0.477 119.493 119.914 0.093 0.000 2.427 25 V HA -0.319 3.821 4.120 0.033 0.000 0.248 25 V C 2.101 178.241 176.094 0.076 0.000 1.051 25 V CA 2.399 64.730 62.300 0.051 0.000 1.048 25 V CB -0.976 30.847 31.823 0.000 0.000 0.666 25 V HN -0.262 7.886 8.190 0.091 0.096 0.456 26 F N 0.805 120.787 119.950 0.053 0.000 2.146 26 F HA -0.305 4.236 4.527 0.023 0.000 0.298 26 F C 1.917 177.825 175.800 0.179 0.000 1.096 26 F CA 4.114 62.169 58.000 0.092 0.000 1.275 26 F CB -0.023 39.063 39.000 0.144 0.000 1.008 26 F HN -0.554 7.924 8.300 0.296 0.000 0.480 27 L N -1.289 120.166 121.223 0.387 0.000 2.083 27 L HA -0.453 4.106 4.340 0.364 0.000 0.209 27 L C 1.734 178.737 176.870 0.222 0.000 1.083 27 L CA 3.610 58.623 54.840 0.288 0.000 0.752 27 L CB -0.228 41.925 42.059 0.158 0.000 0.899 27 L HN -0.395 8.027 8.230 0.320 0.000 0.433 28 V N -0.329 119.673 119.914 0.147 0.000 2.287 28 V HA -0.627 3.541 4.120 0.081 0.000 0.248 28 V C 1.919 178.059 176.094 0.077 0.000 1.053 28 V CA 5.123 67.475 62.300 0.086 0.000 1.027 28 V CB -0.327 31.522 31.823 0.043 0.000 0.646 28 V HN -0.569 7.696 8.190 0.141 0.009 0.447 29 K N -0.274 120.157 120.400 0.052 0.000 2.062 29 K HA -0.266 4.036 4.320 -0.030 0.000 0.205 29 K C 2.280 178.908 176.600 0.046 0.000 1.051 29 K CA 2.931 59.205 56.287 -0.022 0.000 0.941 29 K CB -0.282 32.112 32.500 -0.177 0.000 0.719 29 K HN -0.754 7.529 8.250 0.055 0.000 0.440 30 F N -0.782 119.241 119.950 0.123 0.000 2.102 30 F HA -0.275 4.328 4.527 0.126 0.000 0.298 30 F C 1.249 177.090 175.800 0.068 0.000 1.105 30 F CA 3.650 61.725 58.000 0.126 0.000 1.239 30 F CB 0.203 39.300 39.000 0.162 0.000 0.991 30 F HN -0.100 8.290 8.300 0.332 0.109 0.474 31 V N -3.421 116.654 119.914 0.269 0.000 2.427 31 V HA -0.465 3.739 4.120 0.140 0.000 0.248 31 V C 1.845 178.002 176.094 0.106 0.000 1.051 31 V CA 2.631 65.021 62.300 0.150 0.000 1.048 31 V CB -0.141 31.744 31.823 0.104 0.000 0.666 31 V HN 0.137 8.374 8.190 0.277 0.119 0.456 32 R N -1.227 119.326 120.500 0.090 0.000 2.073 32 R HA -0.205 4.162 4.340 0.044 0.000 0.229 32 R C 0.472 176.801 176.300 0.049 0.000 1.120 32 R CA 1.291 57.422 56.100 0.051 0.000 0.967 32 R CB 0.347 30.664 30.300 0.027 0.000 0.862 32 R HN -0.292 7.947 8.270 0.102 0.092 0.436 33 S N 0.422 116.158 115.700 0.061 0.000 2.711 33 S HA -0.212 4.273 4.470 0.024 0.000 0.335 33 S C -0.671 173.972 174.600 0.071 0.000 1.175 33 S CA 1.307 59.539 58.200 0.052 0.000 1.372 33 S CB -0.364 62.866 63.200 0.049 0.000 1.337 33 S HN -0.231 8.021 8.310 0.076 0.103 0.572 34 R N 5.493 126.021 120.500 0.047 0.000 3.146 34 R HA 0.165 4.533 4.340 0.048 0.000 0.235 34 R C -1.953 174.364 176.300 0.028 0.000 1.624 34 R CA 0.558 56.684 56.100 0.044 0.000 0.995 34 R CB 0.728 31.056 30.300 0.048 0.000 1.490 34 R HN -0.382 7.908 8.270 0.034 0.000 0.434 35 R N 4.277 124.792 120.500 0.024 0.000 2.560 35 R HA 0.338 4.687 4.340 0.016 0.000 0.267 35 R C -2.270 174.039 176.300 0.014 0.000 1.150 35 R CA -1.718 54.392 56.100 0.016 0.000 0.997 35 R CB 1.053 31.360 30.300 0.012 0.000 1.250 35 R HN 0.149 8.435 8.270 0.026 0.000 0.433 36 P HA 0.155 4.582 4.420 0.013 0.000 0.270 36 P C -1.125 176.180 177.300 0.009 0.000 1.221 36 P CA -0.081 63.026 63.100 0.011 0.000 0.788 36 P CB 0.610 32.315 31.700 0.009 0.000 0.904 37 R N -2.103 118.402 120.500 0.008 0.000 2.472 37 R HA 0.128 4.471 4.340 0.005 0.000 0.368 37 R C -0.926 175.377 176.300 0.005 0.000 0.825 37 R CA -0.103 56.001 56.100 0.006 0.000 1.025 37 R CB -0.170 30.134 30.300 0.006 0.000 1.541 37 R HN 0.343 8.618 8.270 0.009 0.000 0.589 38 T N -1.756 112.802 114.554 0.006 0.000 3.525 38 T HA -0.007 4.345 4.350 0.004 0.000 0.286 38 T C -0.161 174.542 174.700 0.005 0.000 0.944 38 T CA 0.019 62.123 62.100 0.005 0.000 1.063 38 T CB 0.535 69.406 68.868 0.006 0.000 1.179 38 T HN -0.286 7.958 8.240 0.006 0.000 0.493 39 A N 2.054 124.877 122.820 0.005 0.000 2.356 39 A HA 0.428 4.751 4.320 0.004 0.000 0.323 39 A C -0.842 176.745 177.584 0.005 0.000 1.119 39 A CA -0.589 51.451 52.037 0.005 0.000 0.790 39 A CB 1.128 20.131 19.000 0.005 0.000 1.273 39 A HN -0.300 7.854 8.150 0.006 0.000 0.452 40 S N 0.000 115.702 115.700 0.004 0.000 2.498 40 S HA 0.000 4.472 4.470 0.004 0.000 0.327 40 S CA 0.000 58.202 58.200 0.004 0.000 1.107 40 S CB 0.000 63.202 63.200 0.003 0.000 0.593 40 S HN 0.000 8.312 8.310 0.004 0.000 0.517