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 2kpf_1_B DATA FIRST_RESID 61 DATA SEQUENCE RVQLAHHFSE PEITLIIFGV MAGVIGTILL ISYGIRRL 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 61 R HA 0.000 4.344 4.340 0.007 0.000 0.208 61 R C 0.000 176.301 176.300 0.002 0.000 0.893 61 R CA 0.000 56.102 56.100 0.003 0.000 0.921 61 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 62 V N 2.761 122.675 119.914 -0.001 0.000 2.903 62 V HA 0.172 4.275 4.120 -0.028 0.000 0.289 62 V C -2.134 173.946 176.094 -0.023 0.000 1.355 62 V CA -0.218 62.070 62.300 -0.019 0.000 0.953 62 V CB 2.002 33.811 31.823 -0.023 0.000 1.102 62 V HN 0.587 8.779 8.190 0.004 0.000 0.435 63 Q N 5.696 125.464 119.800 -0.052 0.000 3.244 63 Q HA -0.267 4.028 4.340 -0.075 0.000 0.024 63 Q C -1.881 174.119 176.000 0.000 0.000 1.715 63 Q CA 0.571 56.349 55.803 -0.042 0.000 0.237 63 Q CB 0.477 29.196 28.738 -0.031 0.000 0.588 63 Q HN 0.247 8.462 8.270 -0.091 0.000 0.322 64 L N 0.334 121.567 121.223 0.017 0.000 1.641 64 L HA -0.376 4.000 4.340 0.059 0.000 0.351 64 L C -0.928 175.989 176.870 0.078 0.000 1.082 64 L CA 0.603 55.472 54.840 0.048 0.000 1.226 64 L CB -0.432 41.648 42.059 0.035 0.000 0.561 64 L HN -0.040 8.192 8.230 0.004 0.000 0.249 65 A N -3.760 119.117 122.820 0.095 0.000 2.996 65 A HA -0.271 4.116 4.320 0.112 0.000 0.257 65 A C -1.006 176.697 177.584 0.199 0.000 1.394 65 A CA 0.387 52.496 52.037 0.120 0.000 0.820 65 A CB -0.949 18.103 19.000 0.086 0.000 1.054 65 A HN 0.166 8.366 8.150 0.083 0.000 0.619 66 H N -2.771 116.353 119.070 0.089 0.000 2.727 66 H HA -0.278 4.328 4.556 0.084 0.000 0.312 66 H C -1.664 173.764 175.328 0.167 0.000 0.958 66 H CA 0.190 56.299 56.048 0.101 0.000 1.016 66 H CB -0.765 29.041 29.762 0.074 0.000 1.616 66 H HN -0.161 8.226 8.280 0.207 0.017 0.345 67 H N 3.210 122.220 119.070 -0.100 0.000 3.187 67 H HA -0.178 4.352 4.556 -0.043 0.000 0.286 67 H C 0.170 175.339 175.328 -0.264 0.000 0.944 67 H CA 0.219 56.199 56.048 -0.115 0.000 1.429 67 H CB 0.002 29.737 29.762 -0.044 0.000 1.483 67 H HN -0.078 8.320 8.280 0.197 0.000 0.555 68 F N 5.707 125.299 119.950 -0.596 0.000 2.587 68 F HA -0.143 4.042 4.527 -0.570 0.000 0.319 68 F C -0.373 175.081 175.800 -0.577 0.000 1.253 68 F CA 1.788 59.460 58.000 -0.546 0.000 1.345 68 F CB 0.707 39.513 39.000 -0.322 0.000 1.172 68 F HN 0.281 8.562 8.300 -0.032 0.000 0.588 69 S N -0.153 115.243 115.700 -0.506 0.000 2.755 69 S HA 0.014 4.339 4.470 -0.243 0.000 0.286 69 S C -1.885 172.567 174.600 -0.246 0.000 1.207 69 S CA -0.106 57.902 58.200 -0.320 0.000 0.892 69 S CB 0.483 63.515 63.200 -0.279 0.000 1.240 69 S HN -0.305 7.429 8.310 -0.960 0.000 0.525 70 E N 1.637 121.745 120.200 -0.153 0.000 3.284 70 E HA 0.332 4.608 4.350 -0.124 0.000 0.277 70 E C -2.096 174.456 176.600 -0.079 0.000 1.218 70 E CA -1.739 54.602 56.400 -0.099 0.000 0.925 70 E CB 0.140 29.817 29.700 -0.039 0.000 1.409 70 E HN 0.163 8.443 8.360 -0.133 0.000 0.388 71 P HA 0.164 4.551 4.420 -0.054 0.000 0.275 71 P C -1.482 175.791 177.300 -0.046 0.000 1.270 71 P CA -0.046 63.013 63.100 -0.068 0.000 0.791 71 P CB 0.885 32.535 31.700 -0.083 0.000 1.089 72 E N -1.662 118.521 120.200 -0.029 0.000 2.628 72 E HA -0.110 4.231 4.350 -0.015 0.000 0.275 72 E C 1.415 178.015 176.600 0.000 0.000 1.118 72 E CA 0.771 57.163 56.400 -0.013 0.000 1.989 72 E CB 0.761 30.456 29.700 -0.009 0.000 2.738 72 E HN 0.201 8.545 8.360 -0.027 0.000 1.053 73 I N 1.717 122.288 120.570 0.002 0.000 2.113 73 I HA -0.440 3.739 4.170 0.014 0.000 0.242 73 I C 1.749 177.880 176.117 0.023 0.000 1.064 73 I CA 4.906 66.213 61.300 0.012 0.000 1.320 73 I CB -0.610 37.395 38.000 0.009 0.000 1.028 73 I HN 0.219 8.427 8.210 -0.003 0.000 0.406 74 T N 1.333 115.896 114.554 0.016 0.000 2.653 74 T HA -0.314 4.061 4.350 0.043 0.000 0.268 74 T C 2.107 176.844 174.700 0.063 0.000 1.035 74 T CA 4.297 66.415 62.100 0.030 0.000 1.154 74 T CB -0.748 68.119 68.868 -0.001 0.000 0.862 74 T HN -0.118 8.124 8.240 0.003 0.000 0.441 75 L N 0.759 122.002 121.223 0.034 0.000 2.012 75 L HA -0.369 4.009 4.340 0.064 0.000 0.210 75 L C 2.318 179.261 176.870 0.122 0.000 1.073 75 L CA 2.858 57.736 54.840 0.064 0.000 0.748 75 L CB -0.607 41.462 42.059 0.017 0.000 0.891 75 L HN -0.211 8.023 8.230 0.006 0.000 0.431 76 I N -1.215 119.399 120.570 0.072 0.000 2.163 76 I HA -0.492 3.714 4.170 0.060 0.000 0.243 76 I C 2.438 178.594 176.117 0.067 0.000 1.085 76 I CA 3.099 64.436 61.300 0.060 0.000 1.347 76 I CB -1.544 36.477 38.000 0.034 0.000 1.044 76 I HN -0.356 7.882 8.210 0.048 0.000 0.408 77 I N -0.293 120.321 120.570 0.073 0.000 2.142 77 I HA -0.482 3.707 4.170 0.032 0.000 0.240 77 I C 2.188 178.352 176.117 0.080 0.000 1.078 77 I CA 2.800 64.137 61.300 0.062 0.000 1.343 77 I CB -1.192 36.844 38.000 0.060 0.000 1.046 77 I HN -0.049 8.204 8.210 0.071 0.000 0.405 78 F N 0.802 120.746 119.950 -0.010 0.000 2.091 78 F HA -0.450 4.071 4.527 -0.010 0.000 0.299 78 F C 1.732 177.527 175.800 -0.010 0.000 1.103 78 F CA 4.147 62.141 58.000 -0.011 0.000 1.228 78 F CB -0.183 38.809 39.000 -0.013 0.000 0.984 78 F HN 0.539 8.996 8.300 0.260 0.000 0.477 79 G N -1.486 107.369 108.800 0.093 0.000 2.459 79 G HA2 -0.430 3.481 3.960 -0.081 0.000 0.217 79 G HA3 -0.430 3.571 3.960 0.069 0.000 0.217 79 G C 1.126 175.954 174.900 -0.120 0.000 1.183 79 G CA 2.287 47.373 45.100 -0.024 0.000 0.776 79 G HN 0.247 8.698 8.290 0.268 0.000 0.552 80 V N 2.849 122.725 119.914 -0.063 0.000 2.490 80 V HA -0.523 3.563 4.120 -0.056 0.000 0.250 80 V C 2.155 178.187 176.094 -0.103 0.000 1.061 80 V CA 4.252 66.514 62.300 -0.064 0.000 1.064 80 V CB -0.308 31.497 31.823 -0.030 0.000 0.670 80 V HN -0.348 7.832 8.190 -0.017 0.000 0.461 81 M N -0.465 119.050 119.600 -0.142 0.000 2.099 81 M HA -0.336 4.082 4.480 -0.104 0.000 0.262 81 M C 2.175 178.342 176.300 -0.221 0.000 1.067 81 M CA 2.767 57.970 55.300 -0.160 0.000 1.124 81 M CB -1.228 31.278 32.600 -0.156 0.000 1.353 81 M HN 0.290 8.398 8.290 -0.134 0.101 0.410 82 A N -1.570 121.026 122.820 -0.373 0.000 1.873 82 A HA -0.227 3.912 4.320 -0.302 0.000 0.215 82 A C 2.242 179.710 177.584 -0.194 0.000 1.186 82 A CA 3.144 54.970 52.037 -0.352 0.000 0.616 82 A CB -0.746 17.923 19.000 -0.551 0.000 0.823 82 A HN 0.467 8.319 8.150 -0.498 0.000 0.442 83 G N -1.334 107.371 108.800 -0.160 0.000 2.433 83 G HA2 -0.306 3.604 3.960 -0.082 0.000 0.216 83 G HA3 -0.306 3.607 3.960 -0.077 0.000 0.216 83 G C 1.146 176.002 174.900 -0.073 0.000 1.186 83 G CA 2.142 47.186 45.100 -0.094 0.000 0.779 83 G HN 0.016 8.194 8.290 -0.187 0.000 0.543 84 V N 3.621 123.491 119.914 -0.073 0.000 2.231 84 V HA -0.452 3.643 4.120 -0.041 0.000 0.248 84 V C 2.093 178.157 176.094 -0.051 0.000 1.054 84 V CA 3.470 65.738 62.300 -0.053 0.000 1.015 84 V CB -0.428 31.365 31.823 -0.049 0.000 0.638 84 V HN -0.066 8.073 8.190 -0.086 0.000 0.444 85 I N -1.789 118.741 120.570 -0.065 0.000 2.208 85 I HA -0.463 3.682 4.170 -0.042 0.000 0.245 85 I C 2.315 178.402 176.117 -0.050 0.000 1.097 85 I CA 2.547 63.813 61.300 -0.056 0.000 1.363 85 I CB -1.754 36.204 38.000 -0.069 0.000 1.051 85 I HN -0.387 7.773 8.210 -0.083 0.000 0.413 86 G N -0.583 108.180 108.800 -0.062 0.000 2.459 86 G HA2 -0.365 3.564 3.960 -0.052 0.000 0.217 86 G HA3 -0.365 3.561 3.960 -0.057 0.000 0.217 86 G C 1.136 176.015 174.900 -0.035 0.000 1.183 86 G CA 2.533 47.602 45.100 -0.052 0.000 0.776 86 G HN 0.243 8.406 8.290 -0.078 0.080 0.552 87 T N 4.801 119.337 114.554 -0.030 0.000 2.684 87 T HA -0.421 3.922 4.350 -0.012 0.000 0.267 87 T C 2.020 176.716 174.700 -0.007 0.000 1.036 87 T CA 4.684 66.774 62.100 -0.016 0.000 1.148 87 T CB -0.651 68.207 68.868 -0.016 0.000 0.863 87 T HN -0.078 8.139 8.240 -0.038 0.000 0.436 88 I N 1.143 121.706 120.570 -0.011 0.000 2.118 88 I HA -0.597 3.574 4.170 0.002 0.000 0.241 88 I C 1.618 177.739 176.117 0.008 0.000 1.070 88 I CA 4.266 65.564 61.300 -0.003 0.000 1.327 88 I CB -0.465 37.530 38.000 -0.009 0.000 1.034 88 I HN -0.330 7.868 8.210 -0.020 0.000 0.405 89 L N -1.239 119.983 121.223 -0.002 0.000 1.989 89 L HA -0.398 3.950 4.340 0.014 0.000 0.211 89 L C 2.740 179.625 176.870 0.026 0.000 1.071 89 L CA 3.259 58.100 54.840 0.002 0.000 0.749 89 L CB -0.335 41.707 42.059 -0.027 0.000 0.890 89 L HN -0.469 7.753 8.230 -0.015 0.000 0.431 90 L N -2.449 118.781 121.223 0.012 0.000 1.989 90 L HA -0.482 3.877 4.340 0.031 0.000 0.211 90 L C 2.568 179.492 176.870 0.091 0.000 1.071 90 L CA 3.208 58.072 54.840 0.040 0.000 0.749 90 L CB -0.535 41.533 42.059 0.015 0.000 0.890 90 L HN -0.435 7.792 8.230 -0.006 0.000 0.431 91 I N -1.418 119.185 120.570 0.054 0.000 2.163 91 I HA -0.571 3.628 4.170 0.048 0.000 0.243 91 I C 1.885 178.040 176.117 0.062 0.000 1.085 91 I CA 2.768 64.097 61.300 0.049 0.000 1.347 91 I CB -0.463 37.552 38.000 0.025 0.000 1.044 91 I HN 0.473 8.594 8.210 0.033 0.109 0.408 92 S N -0.145 115.595 115.700 0.066 0.000 2.419 92 S HA -0.401 4.093 4.470 0.041 0.000 0.235 92 S C 2.083 176.748 174.600 0.109 0.000 1.019 92 S CA 3.359 61.600 58.200 0.068 0.000 0.982 92 S CB -0.201 63.037 63.200 0.062 0.000 0.789 92 S HN 0.316 8.551 8.310 0.055 0.108 0.490 93 Y N 2.943 123.238 120.300 -0.007 0.000 2.263 93 Y HA -0.156 4.391 4.550 -0.006 0.000 0.292 93 Y C 1.718 177.615 175.900 -0.006 0.000 1.130 93 Y CA 2.562 60.658 58.100 -0.006 0.000 1.179 93 Y CB -0.049 38.407 38.460 -0.006 0.000 0.998 93 Y HN -0.513 7.752 8.280 0.227 0.151 0.532 94 G N -0.744 108.085 108.800 0.047 0.000 2.422 94 G HA2 -0.319 3.605 3.960 -0.060 0.000 0.218 94 G HA3 -0.319 3.648 3.960 0.012 0.000 0.218 94 G C 1.084 175.946 174.900 -0.064 0.000 1.146 94 G CA 1.807 46.891 45.100 -0.026 0.000 0.769 94 G HN -0.490 7.768 8.290 0.119 0.103 0.547 95 I N -0.872 119.674 120.570 -0.039 0.000 2.394 95 I HA -0.268 3.880 4.170 -0.036 0.000 0.251 95 I C 1.735 177.810 176.117 -0.070 0.000 1.136 95 I CA 1.416 62.691 61.300 -0.041 0.000 1.425 95 I CB -1.055 36.934 38.000 -0.018 0.000 1.079 95 I HN -0.596 7.609 8.210 -0.009 0.000 0.425 96 R N -1.207 119.228 120.500 -0.110 0.000 2.115 96 R HA -0.103 4.183 4.340 -0.089 0.000 0.226 96 R C 0.389 176.581 176.300 -0.180 0.000 1.100 96 R CA -0.092 55.925 56.100 -0.139 0.000 0.980 96 R CB 0.509 30.709 30.300 -0.167 0.000 0.875 96 R HN -0.643 7.442 8.270 -0.111 0.118 0.445 97 R N -4.219 116.137 120.500 -0.239 0.000 3.770 97 R HA -0.383 3.832 4.340 -0.209 0.000 0.305 97 R C -1.728 174.430 176.300 -0.237 0.000 1.184 97 R CA 1.278 57.253 56.100 -0.207 0.000 0.823 97 R CB -1.453 28.778 30.300 -0.115 0.000 1.285 97 R HN -0.346 7.670 8.270 -0.265 0.095 0.499 98 L N 0.000 120.990 121.223 -0.389 0.000 0.000 98 L HA 0.000 4.220 4.340 -0.199 0.000 0.000 98 L CA 0.000 54.668 54.840 -0.287 0.000 0.000 98 L CB 0.000 41.974 42.059 -0.142 0.000 0.000 98 L HN 0.000 7.862 8.230 -0.564 0.030 0.000