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 1hpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD VHNF 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 V N 2.910 122.823 119.914 -0.001 0.000 2.656 2 V HA 0.326 4.447 4.120 0.001 0.000 0.307 2 V C -1.511 174.586 176.094 0.005 0.000 1.051 2 V CA -0.393 61.907 62.300 0.000 0.000 0.893 2 V CB 1.290 33.109 31.823 -0.005 0.000 0.999 2 V HN 0.252 8.442 8.190 -0.001 0.000 0.426 3 S N 6.722 122.428 115.700 0.009 0.000 4.476 3 S HA -0.027 4.453 4.470 0.016 0.000 0.193 3 S C 0.524 175.136 174.600 0.020 0.000 1.131 3 S CA -0.035 58.174 58.200 0.015 0.000 1.198 3 S CB 0.641 63.848 63.200 0.012 0.000 1.566 3 S HN 0.130 8.446 8.310 0.009 0.000 0.507 4 E N 1.824 122.035 120.200 0.018 0.000 2.153 4 E HA -0.249 4.116 4.350 0.025 0.000 0.194 4 E C 1.390 178.007 176.600 0.029 0.000 0.988 4 E CA 2.622 59.035 56.400 0.023 0.000 0.811 4 E CB -0.075 29.636 29.700 0.018 0.000 0.746 4 E HN 0.438 8.806 8.360 0.015 0.000 0.466 5 I N -1.026 119.559 120.570 0.024 0.000 2.286 5 I HA -0.256 3.935 4.170 0.035 0.000 0.245 5 I C 1.858 178.004 176.117 0.048 0.000 1.104 5 I CA 2.414 63.731 61.300 0.029 0.000 1.397 5 I CB -1.394 36.612 38.000 0.010 0.000 1.072 5 I HN -0.111 8.087 8.210 0.018 0.023 0.417 6 Q N 0.497 120.320 119.800 0.039 0.000 2.050 6 Q HA -0.302 4.076 4.340 0.064 0.000 0.202 6 Q C 2.574 178.622 176.000 0.080 0.000 0.980 6 Q CA 3.759 59.596 55.803 0.057 0.000 0.840 6 Q CB -0.258 28.500 28.738 0.034 0.000 0.898 6 Q HN 0.140 8.425 8.270 0.025 0.000 0.424 7 L N 0.077 121.336 121.223 0.059 0.000 2.046 7 L HA -0.423 3.955 4.340 0.063 0.000 0.208 7 L C 1.673 178.580 176.870 0.061 0.000 1.077 7 L CA 3.408 58.284 54.840 0.059 0.000 0.747 7 L CB -0.078 42.009 42.059 0.046 0.000 0.896 7 L HN 0.252 8.510 8.230 0.046 0.000 0.432 8 M N -1.021 118.615 119.600 0.060 0.000 2.080 8 M HA -0.558 3.946 4.480 0.041 0.000 0.260 8 M C 1.740 178.075 176.300 0.057 0.000 1.068 8 M CA 4.127 59.459 55.300 0.053 0.000 1.109 8 M CB -0.189 32.442 32.600 0.052 0.000 1.342 8 M HN -0.020 8.193 8.290 0.056 0.111 0.405 9 H N -0.264 118.797 119.070 -0.014 0.000 2.353 9 H HA -0.315 4.222 4.556 -0.032 0.000 0.300 9 H C 2.890 178.184 175.328 -0.057 0.000 1.090 9 H CA 4.409 60.439 56.048 -0.031 0.000 1.327 9 H CB 0.045 29.791 29.762 -0.028 0.000 1.383 9 H HN 0.118 8.501 8.280 0.172 0.000 0.508 10 N N -0.344 118.329 118.700 -0.045 0.000 2.188 10 N HA -0.314 4.282 4.740 -0.240 0.000 0.184 10 N C 2.288 177.661 175.510 -0.228 0.000 1.018 10 N CA 3.244 56.204 53.050 -0.149 0.000 0.858 10 N CB 0.111 38.592 38.487 -0.011 0.000 0.989 10 N HN -0.159 8.265 8.380 0.074 0.000 0.426 11 L N 0.478 121.676 121.223 -0.042 0.000 2.056 11 L HA -0.188 4.314 4.340 0.271 0.000 0.207 11 L C 1.467 178.303 176.870 -0.057 0.000 1.078 11 L CA 2.567 57.441 54.840 0.057 0.000 0.749 11 L CB -0.215 41.888 42.059 0.074 0.000 0.901 11 L HN 0.330 8.379 8.230 -0.001 0.181 0.433 12 G N -3.602 105.124 108.800 -0.124 0.000 2.503 12 G HA2 -0.411 3.498 3.960 -0.085 0.000 0.221 12 G HA3 -0.411 3.445 3.960 -0.173 0.000 0.221 12 G C 1.938 176.724 174.900 -0.189 0.000 1.131 12 G CA 2.144 47.158 45.100 -0.144 0.000 0.756 12 G HN -0.080 8.139 8.290 -0.119 0.000 0.572 13 K N -0.592 119.625 120.400 -0.304 0.000 2.097 13 K HA -0.235 3.951 4.320 -0.223 0.000 0.205 13 K C 1.202 177.666 176.600 -0.225 0.000 1.050 13 K CA 2.390 58.495 56.287 -0.303 0.000 0.938 13 K CB -0.158 32.097 32.500 -0.408 0.000 0.718 13 K HN -0.702 7.310 8.250 -0.376 0.013 0.442 14 H N -3.937 115.090 119.070 -0.072 0.000 2.556 14 H HA -0.045 4.484 4.556 -0.045 0.000 0.268 14 H C -0.417 174.881 175.328 -0.050 0.000 0.996 14 H CA -0.611 55.406 56.048 -0.051 0.000 1.157 14 H CB -0.164 29.575 29.762 -0.039 0.000 1.355 14 H HN -0.594 7.335 8.280 -0.391 0.116 0.597 15 L N -0.252 120.984 121.223 0.022 0.000 2.650 15 L HA -0.032 4.315 4.340 0.011 0.000 0.239 15 L C -0.584 176.263 176.870 -0.039 0.000 1.412 15 L CA 0.837 55.670 54.840 -0.011 0.000 1.219 15 L CB -2.849 39.184 42.059 -0.044 0.000 1.534 15 L HN -0.378 7.631 8.230 -0.032 0.201 0.430 16 N N -0.424 118.268 118.700 -0.013 0.000 2.441 16 N HA 0.108 4.809 4.740 -0.066 0.000 0.257 16 N C -1.084 174.423 175.510 -0.006 0.000 1.058 16 N CA 0.893 53.925 53.050 -0.031 0.000 0.853 16 N CB 3.073 41.545 38.487 -0.025 0.000 1.694 16 N HN 0.215 8.520 8.380 0.021 0.088 0.542 17 S N -0.468 115.240 115.700 0.013 0.000 2.537 17 S HA 0.249 4.728 4.470 0.016 0.000 0.301 17 S C -1.626 172.980 174.600 0.010 0.000 1.092 17 S CA -0.181 58.027 58.200 0.013 0.000 1.048 17 S CB 1.594 64.800 63.200 0.010 0.000 1.053 17 S HN -0.650 7.676 8.310 0.026 0.000 0.501 18 M N 1.401 121.009 119.600 0.013 0.000 4.047 18 M HA -0.385 4.104 4.480 0.014 0.000 0.157 18 M C -0.294 176.017 176.300 0.020 0.000 1.532 18 M CA 1.407 56.713 55.300 0.010 0.000 1.097 18 M CB 0.372 32.967 32.600 -0.009 0.000 1.346 18 M HN 0.288 8.589 8.290 0.018 0.000 0.190 19 E N -0.707 119.510 120.200 0.028 0.000 4.308 19 E HA -0.596 3.777 4.350 0.038 0.000 0.178 19 E C 0.884 177.520 176.600 0.061 0.000 1.202 19 E CA 2.814 59.237 56.400 0.038 0.000 2.440 19 E CB -1.556 28.161 29.700 0.029 0.000 1.767 19 E HN 0.746 9.122 8.360 0.027 0.000 0.455 20 R N 0.118 120.649 120.500 0.052 0.000 2.070 20 R HA -0.267 4.117 4.340 0.074 0.000 0.233 20 R C 1.720 178.086 176.300 0.111 0.000 1.137 20 R CA 2.875 59.011 56.100 0.061 0.000 0.945 20 R CB -0.299 30.007 30.300 0.009 0.000 0.845 20 R HN 0.090 8.298 8.270 0.036 0.083 0.430 21 V N -0.609 119.352 119.914 0.079 0.000 2.311 21 V HA -0.483 3.690 4.120 0.089 0.000 0.256 21 V C 1.407 177.575 176.094 0.123 0.000 1.077 21 V CA 3.369 65.722 62.300 0.089 0.000 1.067 21 V CB -0.933 30.922 31.823 0.053 0.000 0.659 21 V HN -0.060 8.160 8.190 0.051 0.000 0.451 22 E N 0.099 120.366 120.200 0.111 0.000 2.153 22 E HA -0.313 4.074 4.350 0.062 0.000 0.194 22 E C 2.237 178.913 176.600 0.126 0.000 0.988 22 E CA 3.498 59.952 56.400 0.091 0.000 0.811 22 E CB -0.362 29.376 29.700 0.064 0.000 0.746 22 E HN -0.632 7.765 8.360 0.096 0.020 0.466 23 W N 0.893 122.187 121.300 -0.011 0.000 2.333 23 W HA -0.372 4.280 4.660 -0.013 0.000 0.316 23 W C 2.100 178.606 176.519 -0.022 0.000 1.215 23 W CA 3.855 61.192 57.345 -0.014 0.000 1.278 23 W CB 0.140 29.595 29.460 -0.010 0.000 1.154 23 W HN 0.336 8.580 8.180 0.317 0.126 0.486 24 L N -2.834 118.741 121.223 0.587 0.000 2.044 24 L HA -0.375 4.346 4.340 0.635 0.000 0.205 24 L C 2.428 179.375 176.870 0.128 0.000 1.075 24 L CA 2.469 57.571 54.840 0.436 0.000 0.747 24 L CB -1.557 40.675 42.059 0.290 0.000 0.903 24 L HN -0.863 7.681 8.230 0.523 0.000 0.435 25 R N -0.480 120.074 120.500 0.089 0.000 2.091 25 R HA -0.400 3.949 4.340 0.015 0.000 0.238 25 R C 2.595 178.872 176.300 -0.040 0.000 1.136 25 R CA 3.625 59.737 56.100 0.021 0.000 0.959 25 R CB -0.187 30.133 30.300 0.033 0.000 0.856 25 R HN 0.692 8.913 8.270 0.130 0.127 0.437 26 K N -2.451 117.910 120.400 -0.065 0.000 2.296 26 K HA -0.126 4.336 4.320 -0.095 -0.199 0.200 26 K C 2.293 178.761 176.600 -0.220 0.000 1.048 26 K CA 2.411 58.622 56.287 -0.128 0.000 0.966 26 K CB -0.246 32.174 32.500 -0.134 0.000 0.754 26 K HN 0.255 8.367 8.250 -0.033 0.119 0.466 27 K N 0.074 120.310 120.400 -0.273 0.000 2.026 27 K HA -0.223 3.848 4.320 -0.415 0.000 0.208 27 K C 2.346 178.764 176.600 -0.303 0.000 1.048 27 K CA 2.900 58.979 56.287 -0.348 0.000 0.929 27 K CB -0.297 31.988 32.500 -0.359 0.000 0.713 27 K HN -0.533 7.453 8.250 -0.205 0.141 0.439 28 L N -6.306 114.735 121.223 -0.303 0.000 2.141 28 L HA -0.053 3.757 4.340 -0.882 0.000 0.209 28 L C 1.376 177.837 176.870 -0.681 0.000 1.094 28 L CA 2.494 56.964 54.840 -0.618 0.000 0.763 28 L CB -0.369 41.470 42.059 -0.365 0.000 0.908 28 L HN -0.660 7.454 8.230 -0.193 0.000 0.437 29 Q N -2.859 116.746 119.800 -0.325 0.000 2.170 29 Q HA -0.295 4.044 4.340 -0.194 -0.115 0.203 29 Q C 0.411 176.302 176.000 -0.182 0.000 0.976 29 Q CA 2.134 57.818 55.803 -0.199 0.000 0.858 29 Q CB 0.455 29.142 28.738 -0.084 0.000 0.907 29 Q HN -0.801 7.208 8.270 -0.246 0.114 0.433 30 D N -1.549 118.729 120.400 -0.204 0.000 2.255 30 D HA -0.054 4.532 4.640 -0.089 0.000 0.249 30 D C -0.737 175.515 176.300 -0.080 0.000 1.078 30 D CA 0.340 54.260 54.000 -0.133 0.000 0.896 30 D CB 1.078 41.785 40.800 -0.156 0.000 1.194 30 D HN -0.609 7.484 8.370 -0.248 0.128 0.429 31 V N 0.071 119.980 119.914 -0.009 0.000 3.774 31 V HA -0.357 3.779 4.120 0.026 0.000 0.216 31 V C -0.809 175.399 176.094 0.191 0.000 0.441 31 V CA 1.768 64.107 62.300 0.065 0.000 0.985 31 V CB -1.922 29.942 31.823 0.068 0.000 1.085 31 V HN 0.492 8.666 8.190 -0.027 0.000 1.240 32 H N -1.850 117.143 119.070 -0.128 0.000 2.074 32 H HA 0.201 4.677 4.556 -0.134 0.000 0.198 32 H C 0.286 175.470 175.328 -0.240 0.000 0.938 32 H CA 0.431 56.375 56.048 -0.173 0.000 1.125 32 H CB 2.864 32.504 29.762 -0.204 0.000 1.195 32 H HN -0.150 8.133 8.280 0.068 0.038 0.430 33 N N -2.881 115.697 118.700 -0.202 0.000 2.425 33 N HA -0.074 4.578 4.740 -0.148 0.000 0.317 33 N C -1.703 173.654 175.510 -0.256 0.000 0.662 33 N CA 0.917 53.758 53.050 -0.349 0.000 0.791 33 N CB 1.775 39.822 38.487 -0.733 0.000 2.252 33 N HN -0.278 7.997 8.380 -0.176 0.000 1.331 34 F N 0.000 119.966 119.950 0.027 0.000 2.286 34 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 34 F CA 0.000 58.001 58.000 0.001 0.000 1.383 34 F CB 0.000 39.001 39.000 0.002 0.000 1.145 34 F HN 0.000 7.727 8.300 -0.954 0.000 0.574