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_A 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 4.337 4.340 -0.005 0.000 0.208 61 R C 0.000 176.298 176.300 -0.004 0.000 0.893 61 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 61 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 62 V N 1.252 121.164 119.914 -0.003 0.000 2.472 62 V HA 0.249 4.368 4.120 -0.002 0.000 0.290 62 V C -0.600 175.491 176.094 -0.005 0.000 1.037 62 V CA -0.460 61.839 62.300 -0.002 0.000 0.908 62 V CB 1.127 32.952 31.823 0.003 0.000 0.985 62 V HN -0.191 7.998 8.190 -0.002 0.000 0.454 63 Q N 5.753 125.547 119.800 -0.010 0.000 2.308 63 Q HA 0.324 4.654 4.340 -0.017 0.000 0.207 63 Q C -1.528 174.468 176.000 -0.007 0.000 1.035 63 Q CA -0.110 55.684 55.803 -0.016 0.000 1.008 63 Q CB 0.918 29.637 28.738 -0.032 0.000 1.168 63 Q HN 0.226 8.491 8.270 -0.009 0.000 0.565 64 L N -1.167 120.051 121.223 -0.009 0.000 2.540 64 L HA 0.231 4.583 4.340 0.021 0.000 0.256 64 L C -1.530 175.348 176.870 0.012 0.000 1.001 64 L CA -0.594 54.251 54.840 0.008 0.000 0.843 64 L CB 1.264 43.328 42.059 0.008 0.000 1.436 64 L HN 0.023 8.242 8.230 -0.018 0.000 0.410 65 A N 0.845 123.690 122.820 0.041 0.000 1.740 65 A HA -0.131 4.233 4.320 0.072 0.000 0.325 65 A C -0.943 176.699 177.584 0.097 0.000 1.042 65 A CA -0.066 52.008 52.037 0.060 0.000 0.567 65 A CB -0.239 18.777 19.000 0.026 0.000 1.864 65 A HN 0.203 8.384 8.150 0.051 0.000 0.275 66 H N 1.887 121.002 119.070 0.075 0.000 3.215 66 H HA 0.093 4.703 4.556 0.090 0.000 0.253 66 H C -0.347 175.124 175.328 0.238 0.000 1.102 66 H CA 1.525 57.641 56.048 0.113 0.000 1.482 66 H CB -0.211 29.605 29.762 0.091 0.000 1.542 66 H HN 0.264 8.695 8.280 0.251 0.000 0.498 67 H N 4.727 123.812 119.070 0.025 0.000 2.951 67 H HA -0.036 4.601 4.556 0.136 0.000 0.292 67 H C -1.728 173.643 175.328 0.070 0.000 1.412 67 H CA -0.243 55.855 56.048 0.084 0.000 1.206 67 H CB 1.781 31.592 29.762 0.081 0.000 1.862 67 H HN -0.089 8.206 8.280 0.026 0.000 0.502 68 F N 1.661 121.530 119.950 -0.136 0.000 2.382 68 F HA 0.245 4.733 4.527 -0.064 0.000 0.331 68 F C -1.205 174.601 175.800 0.010 0.000 1.121 68 F CA 0.759 58.714 58.000 -0.075 0.000 1.183 68 F CB 0.803 39.732 39.000 -0.119 0.000 1.207 68 F HN 0.018 8.217 8.300 -0.167 0.000 0.555 69 S N 1.734 116.697 115.700 -1.230 0.000 2.727 69 S HA -0.020 3.788 4.470 -1.104 0.000 0.278 69 S C -1.890 172.166 174.600 -0.908 0.000 1.186 69 S CA -0.447 57.140 58.200 -1.022 0.000 0.836 69 S CB 2.240 65.207 63.200 -0.389 0.000 1.186 69 S HN -0.429 7.309 8.310 -0.954 0.000 0.499 70 E N -0.379 119.544 120.200 -0.461 0.000 2.291 70 E HA -0.151 4.107 4.350 -0.154 0.000 0.181 70 E C -1.554 174.953 176.600 -0.154 0.000 1.480 70 E CA 0.219 56.480 56.400 -0.232 0.000 0.674 70 E CB -1.353 28.258 29.700 -0.149 0.000 1.108 70 E HN 0.177 8.317 8.360 -0.366 0.000 0.357 71 P HA -0.152 4.515 4.420 0.412 0.000 0.234 71 P C -0.373 176.992 177.300 0.108 0.000 1.167 71 P CA 0.923 64.127 63.100 0.175 0.000 0.763 71 P CB 0.388 32.210 31.700 0.203 0.000 0.835 72 E N -1.769 118.458 120.200 0.045 0.000 2.365 72 E HA 0.005 4.379 4.350 0.040 0.000 0.188 72 E C 1.104 177.734 176.600 0.050 0.000 1.102 72 E CA -0.646 55.776 56.400 0.038 0.000 0.927 72 E CB -2.240 27.470 29.700 0.018 0.000 1.073 72 E HN 0.583 8.866 8.360 0.009 0.082 0.467 73 I N 0.377 120.990 120.570 0.072 0.000 2.091 73 I HA -0.559 3.647 4.170 0.060 0.000 0.239 73 I C 1.289 177.448 176.117 0.070 0.000 1.061 73 I CA 4.111 65.455 61.300 0.074 0.000 1.317 73 I CB -0.628 37.433 38.000 0.102 0.000 1.031 73 I HN -0.615 7.513 8.210 0.097 0.140 0.401 74 T N 0.806 115.401 114.554 0.068 0.000 2.699 74 T HA -0.428 3.968 4.350 0.077 0.000 0.268 74 T C 1.964 176.722 174.700 0.098 0.000 1.036 74 T CA 4.607 66.749 62.100 0.070 0.000 1.147 74 T CB -0.444 68.449 68.868 0.042 0.000 0.862 74 T HN 0.019 8.300 8.240 0.069 0.000 0.446 75 L N 0.392 121.658 121.223 0.072 0.000 1.989 75 L HA -0.384 4.014 4.340 0.096 0.000 0.211 75 L C 1.884 178.841 176.870 0.144 0.000 1.071 75 L CA 3.129 58.026 54.840 0.095 0.000 0.749 75 L CB -0.521 41.567 42.059 0.049 0.000 0.890 75 L HN -0.443 7.812 8.230 0.051 0.005 0.431 76 I N -1.294 119.332 120.570 0.094 0.000 2.163 76 I HA -0.504 3.709 4.170 0.071 0.000 0.243 76 I C 2.358 178.523 176.117 0.081 0.000 1.085 76 I CA 3.017 64.362 61.300 0.075 0.000 1.347 76 I CB -1.364 36.665 38.000 0.048 0.000 1.044 76 I HN -0.370 7.884 8.210 0.074 0.000 0.408 77 I N -0.485 120.139 120.570 0.091 0.000 2.179 77 I HA -0.597 3.600 4.170 0.046 0.000 0.242 77 I C 1.936 178.109 176.117 0.094 0.000 1.088 77 I CA 4.134 65.481 61.300 0.078 0.000 1.357 77 I CB -0.281 37.766 38.000 0.079 0.000 1.051 77 I HN -0.362 7.903 8.210 0.092 0.000 0.409 78 F N 0.450 120.404 119.950 0.007 0.000 2.091 78 F HA -0.448 4.081 4.527 0.004 0.000 0.299 78 F C 1.744 177.546 175.800 0.004 0.000 1.103 78 F CA 3.992 61.995 58.000 0.005 0.000 1.228 78 F CB -0.137 38.867 39.000 0.005 0.000 0.984 78 F HN 0.504 8.972 8.300 0.280 0.000 0.477 79 G N -1.404 107.453 108.800 0.094 0.000 2.459 79 G HA2 -0.444 3.468 3.960 -0.080 0.000 0.217 79 G HA3 -0.444 3.558 3.960 0.070 0.000 0.217 79 G C 0.905 175.736 174.900 -0.115 0.000 1.183 79 G CA 2.440 47.527 45.100 -0.022 0.000 0.776 79 G HN 0.189 8.642 8.290 0.271 0.000 0.552 80 V N 2.957 122.837 119.914 -0.057 0.000 2.490 80 V HA -0.508 3.581 4.120 -0.052 0.000 0.250 80 V C 2.174 178.210 176.094 -0.097 0.000 1.061 80 V CA 4.495 66.760 62.300 -0.058 0.000 1.064 80 V CB -0.059 31.749 31.823 -0.024 0.000 0.670 80 V HN -0.347 7.837 8.190 -0.010 0.000 0.461 81 M N -0.728 118.791 119.600 -0.134 0.000 2.099 81 M HA -0.368 4.054 4.480 -0.096 0.000 0.262 81 M C 2.145 178.316 176.300 -0.215 0.000 1.067 81 M CA 2.653 57.861 55.300 -0.152 0.000 1.124 81 M CB -1.125 31.387 32.600 -0.145 0.000 1.353 81 M HN 0.172 8.288 8.290 -0.125 0.100 0.410 82 A N -1.552 121.047 122.820 -0.368 0.000 1.873 82 A HA -0.226 3.916 4.320 -0.297 0.000 0.215 82 A C 2.210 179.680 177.584 -0.189 0.000 1.186 82 A CA 3.167 54.995 52.037 -0.348 0.000 0.616 82 A CB -0.754 17.916 19.000 -0.550 0.000 0.823 82 A HN 0.494 8.350 8.150 -0.490 0.000 0.442 83 G N -1.346 107.361 108.800 -0.155 0.000 2.433 83 G HA2 -0.311 3.602 3.960 -0.079 0.000 0.216 83 G HA3 -0.311 3.605 3.960 -0.074 0.000 0.216 83 G C 1.154 176.012 174.900 -0.069 0.000 1.186 83 G CA 2.153 47.199 45.100 -0.090 0.000 0.779 83 G HN 0.039 8.219 8.290 -0.182 0.000 0.543 84 V N 3.509 123.382 119.914 -0.069 0.000 2.231 84 V HA -0.455 3.642 4.120 -0.037 0.000 0.248 84 V C 2.157 178.223 176.094 -0.046 0.000 1.054 84 V CA 3.538 65.809 62.300 -0.049 0.000 1.015 84 V CB -0.333 31.463 31.823 -0.045 0.000 0.638 84 V HN -0.118 8.023 8.190 -0.081 0.000 0.444 85 I N -1.488 119.046 120.570 -0.060 0.000 2.208 85 I HA -0.570 3.578 4.170 -0.037 0.000 0.245 85 I C 1.983 178.074 176.117 -0.044 0.000 1.097 85 I CA 4.074 65.343 61.300 -0.050 0.000 1.363 85 I CB -0.744 37.218 38.000 -0.063 0.000 1.051 85 I HN -0.451 7.712 8.210 -0.078 0.000 0.413 86 G N -1.219 107.548 108.800 -0.055 0.000 2.459 86 G HA2 -0.378 3.556 3.960 -0.044 0.000 0.217 86 G HA3 -0.378 3.552 3.960 -0.051 0.000 0.217 86 G C 0.749 175.632 174.900 -0.029 0.000 1.183 86 G CA 2.508 47.581 45.100 -0.045 0.000 0.776 86 G HN 0.034 8.203 8.290 -0.072 0.077 0.552 87 T N 5.282 119.820 114.554 -0.026 0.000 2.684 87 T HA -0.514 3.830 4.350 -0.010 0.000 0.267 87 T C 2.050 176.748 174.700 -0.003 0.000 1.036 87 T CA 5.364 67.456 62.100 -0.013 0.000 1.148 87 T CB -0.169 68.691 68.868 -0.013 0.000 0.863 87 T HN -0.174 8.046 8.240 -0.034 0.000 0.436 88 I N 1.291 121.856 120.570 -0.007 0.000 2.118 88 I HA -0.610 3.563 4.170 0.005 0.000 0.241 88 I C 1.598 177.723 176.117 0.013 0.000 1.070 88 I CA 4.249 65.550 61.300 0.001 0.000 1.327 88 I CB -0.494 37.503 38.000 -0.005 0.000 1.034 88 I HN -0.334 7.867 8.210 -0.016 0.000 0.405 89 L N -1.584 119.643 121.223 0.006 0.000 1.989 89 L HA -0.478 3.878 4.340 0.026 0.000 0.211 89 L C 2.374 179.268 176.870 0.040 0.000 1.071 89 L CA 3.385 58.234 54.840 0.016 0.000 0.749 89 L CB -0.445 41.609 42.059 -0.009 0.000 0.890 89 L HN -0.525 7.702 8.230 -0.006 0.000 0.431 90 L N -2.240 118.996 121.223 0.021 0.000 1.989 90 L HA -0.468 3.891 4.340 0.033 0.000 0.211 90 L C 2.501 179.429 176.870 0.096 0.000 1.071 90 L CA 3.083 57.949 54.840 0.043 0.000 0.749 90 L CB -0.509 41.559 42.059 0.013 0.000 0.890 90 L HN -0.458 7.774 8.230 0.002 0.000 0.431 91 I N -1.764 118.841 120.570 0.058 0.000 2.163 91 I HA -0.570 3.632 4.170 0.052 0.000 0.243 91 I C 2.290 178.445 176.117 0.062 0.000 1.085 91 I CA 2.661 63.992 61.300 0.052 0.000 1.347 91 I CB -1.471 36.545 38.000 0.027 0.000 1.044 91 I HN 0.466 8.589 8.210 0.036 0.109 0.408 92 S N -1.043 114.695 115.700 0.064 0.000 2.419 92 S HA -0.390 4.100 4.470 0.033 0.000 0.235 92 S C 2.296 176.949 174.600 0.087 0.000 1.019 92 S CA 3.316 61.551 58.200 0.060 0.000 0.982 92 S CB -0.137 63.097 63.200 0.056 0.000 0.789 92 S HN 0.238 8.475 8.310 0.056 0.107 0.490 93 Y N 1.430 121.726 120.300 -0.006 0.000 2.263 93 Y HA -0.186 4.362 4.550 -0.005 0.000 0.292 93 Y C 1.385 177.283 175.900 -0.004 0.000 1.130 93 Y CA 2.774 60.871 58.100 -0.005 0.000 1.179 93 Y CB 0.123 38.580 38.460 -0.005 0.000 0.998 93 Y HN -0.447 7.816 8.280 0.221 0.150 0.532 94 G N -0.696 108.136 108.800 0.054 0.000 2.422 94 G HA2 -0.349 3.586 3.960 -0.042 0.000 0.218 94 G HA3 -0.349 3.626 3.960 0.025 0.000 0.218 94 G C 1.134 175.992 174.900 -0.071 0.000 1.146 94 G CA 1.963 47.053 45.100 -0.018 0.000 0.769 94 G HN -0.443 7.824 8.290 0.132 0.102 0.547 95 I N 0.112 120.652 120.570 -0.049 0.000 2.394 95 I HA -0.329 3.816 4.170 -0.042 0.000 0.251 95 I C 1.239 177.306 176.117 -0.084 0.000 1.136 95 I CA 1.548 62.817 61.300 -0.050 0.000 1.425 95 I CB -1.456 36.528 38.000 -0.026 0.000 1.079 95 I HN -0.694 7.505 8.210 -0.019 0.000 0.425 96 R N -2.250 118.170 120.500 -0.135 0.000 2.073 96 R HA -0.208 4.068 4.340 -0.107 0.000 0.229 96 R C 2.218 178.397 176.300 -0.202 0.000 1.120 96 R CA 1.992 57.993 56.100 -0.165 0.000 0.967 96 R CB 0.660 30.838 30.300 -0.204 0.000 0.862 96 R HN -0.552 7.516 8.270 -0.143 0.116 0.436 97 R N -4.827 115.501 120.500 -0.286 0.000 2.902 97 R HA -0.350 3.854 4.340 -0.226 0.000 0.237 97 R C -0.467 175.671 176.300 -0.270 0.000 0.777 97 R CA 1.765 57.724 56.100 -0.236 0.000 1.747 97 R CB -1.085 29.139 30.300 -0.126 0.000 1.248 97 R HN -0.185 7.874 8.270 -0.351 0.000 0.577 98 L N 0.000 121.081 121.223 -0.236 0.000 0.000 98 L HA 0.000 4.270 4.340 -0.117 0.000 0.000 98 L CA 0.000 54.742 54.840 -0.163 0.000 0.000 98 L CB 0.000 41.932 42.059 -0.211 0.000 0.000 98 L HN 0.000 7.979 8.230 -0.210 0.125 0.000