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 2rn5_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT KR 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 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 1 F C 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 1 F CB 0.000 39.002 39.000 0.003 0.000 1.145 2 V N -0.211 119.145 119.914 -0.931 0.000 0.473 2 V HA -0.403 3.238 4.120 -0.798 0.000 0.092 2 V C -1.417 174.437 176.094 -0.399 0.000 2.433 2 V CA 1.820 63.766 62.300 -0.589 0.000 3.661 2 V CB -0.275 31.427 31.823 -0.202 0.000 0.941 2 V HN 0.199 6.878 8.190 -2.519 0.000 0.987 3 N N 0.287 118.824 118.700 -0.273 0.000 2.533 3 N HA 0.181 4.784 4.740 -0.228 0.000 0.289 3 N C -1.941 173.455 175.510 -0.189 0.000 1.103 3 N CA 0.177 53.100 53.050 -0.211 0.000 0.877 3 N CB 1.565 39.960 38.487 -0.153 0.000 1.419 3 N HN -0.160 8.006 8.380 -0.223 0.080 0.517 4 Q N 2.311 121.985 119.800 -0.209 0.000 2.874 4 Q HA 0.097 4.308 4.340 -0.215 0.000 0.303 4 Q C -1.832 174.039 176.000 -0.215 0.000 0.876 4 Q CA -0.607 55.082 55.803 -0.190 0.000 0.765 4 Q CB 2.130 30.814 28.738 -0.090 0.000 1.478 4 Q HN 0.251 8.389 8.270 -0.220 0.000 0.434 5 H N 0.793 119.826 119.070 -0.063 0.000 2.582 5 H HA 0.320 4.839 4.556 -0.062 0.000 0.345 5 H C -1.003 174.289 175.328 -0.060 0.000 1.104 5 H CA 0.076 56.088 56.048 -0.061 0.000 1.390 5 H CB 0.655 30.383 29.762 -0.056 0.000 1.461 5 H HN 0.046 8.313 8.280 -0.021 0.000 0.551 6 L N 1.689 122.955 121.223 0.072 0.000 2.482 6 L HA 0.241 4.608 4.340 0.044 0.000 0.263 6 L C -1.642 175.263 176.870 0.057 0.000 0.957 6 L CA -0.595 54.275 54.840 0.050 0.000 0.836 6 L CB 2.743 44.819 42.059 0.029 0.000 1.324 6 L HN -0.021 8.257 8.230 0.080 0.000 0.406 7 C N 3.558 122.922 119.300 0.107 0.000 2.985 7 C HA 0.347 4.852 4.460 0.075 0.000 0.314 7 C C -0.209 174.896 174.990 0.192 0.000 1.215 7 C CA -0.338 58.750 59.018 0.117 0.000 1.414 7 C CB 2.743 30.531 27.740 0.079 0.000 1.842 7 C HN 0.852 9.169 8.230 0.146 0.000 0.477 8 G N 4.173 113.039 108.800 0.109 0.000 2.622 8 G HA2 -0.511 3.484 3.960 0.058 0.000 0.307 8 G HA3 -0.511 3.498 3.960 0.082 0.000 0.307 8 G C 0.114 175.038 174.900 0.041 0.000 1.226 8 G CA 1.877 47.023 45.100 0.076 0.000 0.997 8 G HN 0.186 8.525 8.290 0.082 0.000 0.551 9 S N 3.298 118.978 115.700 -0.033 0.000 2.374 9 S HA -0.389 4.074 4.470 -0.011 0.000 0.227 9 S C 2.163 176.697 174.600 -0.110 0.000 1.037 9 S CA 3.138 61.275 58.200 -0.105 0.000 1.024 9 S CB -0.097 62.969 63.200 -0.224 0.000 0.861 9 S HN 0.354 8.638 8.310 -0.043 0.000 0.456 10 H N 2.295 121.397 119.070 0.053 0.000 2.353 10 H HA -0.209 4.390 4.556 0.073 0.000 0.300 10 H C 2.459 177.817 175.328 0.051 0.000 1.090 10 H CA 3.647 59.732 56.048 0.061 0.000 1.327 10 H CB -0.403 29.395 29.762 0.060 0.000 1.383 10 H HN -0.502 7.594 8.280 -0.307 0.000 0.508 11 L N -0.722 120.578 121.223 0.128 0.000 2.056 11 L HA -0.250 4.094 4.340 0.007 0.000 0.207 11 L C 1.408 178.211 176.870 -0.112 0.000 1.078 11 L CA 2.690 57.530 54.840 -0.001 0.000 0.749 11 L CB -0.604 41.440 42.059 -0.026 0.000 0.901 11 L HN -0.729 7.491 8.230 0.152 0.101 0.433 12 V N 0.077 119.937 119.914 -0.091 0.000 2.343 12 V HA -0.598 3.220 4.120 -0.503 0.000 0.247 12 V C 2.018 178.137 176.094 0.041 0.000 1.051 12 V CA 5.179 67.398 62.300 -0.135 0.000 1.036 12 V CB -0.376 31.495 31.823 0.079 0.000 0.654 12 V HN 0.146 8.323 8.190 -0.021 0.000 0.451 13 E N -0.554 119.737 120.200 0.153 0.000 2.072 13 E HA -0.392 4.197 4.350 0.397 0.000 0.191 13 E C 2.293 179.011 176.600 0.198 0.000 0.985 13 E CA 3.279 59.818 56.400 0.231 0.000 0.801 13 E CB -0.250 29.535 29.700 0.142 0.000 0.750 13 E HN 0.259 8.575 8.360 0.104 0.106 0.452 14 A N 0.141 123.059 122.820 0.163 0.000 1.902 14 A HA -0.228 4.311 4.320 0.365 0.000 0.217 14 A C 2.122 179.767 177.584 0.101 0.000 1.181 14 A CA 3.133 55.304 52.037 0.223 0.000 0.623 14 A CB -0.757 18.369 19.000 0.211 0.000 0.818 14 A HN 0.037 8.269 8.150 0.137 0.000 0.443 15 L N -1.641 119.535 121.223 -0.078 0.000 2.012 15 L HA -0.438 3.824 4.340 -0.130 0.000 0.210 15 L C 2.446 179.349 176.870 0.055 0.000 1.073 15 L CA 3.427 58.163 54.840 -0.173 0.000 0.748 15 L CB -0.293 41.356 42.059 -0.683 0.000 0.891 15 L HN 0.115 8.257 8.230 -0.147 0.000 0.431 16 Y N -2.179 118.242 120.300 0.201 0.000 2.274 16 Y HA -0.277 4.411 4.550 0.230 0.000 0.290 16 Y C 3.136 179.110 175.900 0.124 0.000 1.145 16 Y CA 2.651 60.868 58.100 0.196 0.000 1.203 16 Y CB -0.677 37.890 38.460 0.178 0.000 0.984 16 Y HN -0.209 8.138 8.280 0.111 0.000 0.533 17 L N -2.264 119.116 121.223 0.262 0.000 2.056 17 L HA -0.339 4.090 4.340 0.149 0.000 0.207 17 L C 1.752 178.729 176.870 0.178 0.000 1.078 17 L CA 2.944 57.897 54.840 0.188 0.000 0.749 17 L CB -0.185 41.982 42.059 0.180 0.000 0.901 17 L HN -0.074 8.314 8.230 0.264 0.000 0.433 18 V N -2.065 117.949 119.914 0.168 0.000 2.323 18 V HA -0.359 3.832 4.120 0.118 0.000 0.244 18 V C 1.550 177.706 176.094 0.103 0.000 1.041 18 V CA 3.321 65.689 62.300 0.113 0.000 1.025 18 V CB 0.522 32.377 31.823 0.054 0.000 0.656 18 V HN -0.049 8.245 8.190 0.173 0.000 0.451 19 C N -3.706 115.670 119.300 0.125 0.000 2.563 19 C HA 0.126 4.648 4.460 0.104 0.000 0.268 19 C C 0.404 175.482 174.990 0.147 0.000 1.365 19 C CA 0.174 59.272 59.018 0.133 0.000 1.754 19 C CB -0.945 26.890 27.740 0.159 0.000 1.932 19 C HN 0.259 8.572 8.230 0.138 0.000 0.536 20 G N 0.225 109.125 108.800 0.167 0.000 2.598 20 G HA2 -0.391 3.693 3.960 0.134 0.000 0.244 20 G HA3 -0.391 3.633 3.960 0.107 0.000 0.244 20 G C -0.780 174.220 174.900 0.167 0.000 1.302 20 G CA 0.289 45.476 45.100 0.144 0.000 0.903 20 G HN -0.734 7.633 8.290 0.188 0.036 0.575 21 E N 1.827 122.089 120.200 0.102 0.000 2.265 21 E HA -0.278 4.106 4.350 0.057 0.000 0.196 21 E C 1.444 178.100 176.600 0.093 0.000 0.996 21 E CA 1.895 58.339 56.400 0.074 0.000 0.832 21 E CB -0.308 29.413 29.700 0.034 0.000 0.756 21 E HN 0.347 8.754 8.360 0.078 0.000 0.491 22 R N -2.505 118.058 120.500 0.105 0.000 2.152 22 R HA -0.201 4.183 4.340 0.075 0.000 0.232 22 R C 0.833 177.203 176.300 0.117 0.000 1.117 22 R CA 0.366 56.526 56.100 0.099 0.000 0.981 22 R CB 0.260 30.618 30.300 0.097 0.000 0.870 22 R HN -0.230 8.062 8.270 0.104 0.041 0.451 23 G N -1.008 107.902 108.800 0.183 0.000 2.698 23 G HA2 -0.364 3.780 3.960 0.307 0.000 0.233 23 G HA3 -0.364 3.631 3.960 0.058 0.000 0.233 23 G C -1.749 173.206 174.900 0.092 0.000 1.352 23 G CA -0.205 44.986 45.100 0.151 0.000 0.879 23 G HN -0.500 7.891 8.290 0.225 0.034 0.567 24 F N -3.574 116.338 119.950 -0.063 0.000 2.546 24 F HA 0.358 4.824 4.527 -0.102 0.000 0.320 24 F C -0.075 175.713 175.800 -0.020 0.000 1.076 24 F CA -2.523 55.403 58.000 -0.123 0.000 0.928 24 F CB 1.525 40.376 39.000 -0.250 0.000 1.189 24 F HN -0.391 7.400 8.300 -0.848 0.000 0.465 25 F N 0.225 120.307 119.950 0.220 0.000 2.743 25 F HA -0.005 4.549 4.527 0.044 0.000 0.297 25 F C -0.888 175.053 175.800 0.236 0.000 1.131 25 F CA -0.433 57.654 58.000 0.144 0.000 1.426 25 F CB -0.271 38.793 39.000 0.106 0.000 1.116 25 F HN 0.098 8.294 8.300 -0.173 0.000 0.583 26 Y N 2.036 122.316 120.300 -0.032 0.000 2.550 26 Y HA -0.181 4.403 4.550 0.057 0.000 0.343 26 Y C -0.863 175.157 175.900 0.201 0.000 1.245 26 Y CA 0.670 58.786 58.100 0.028 0.000 1.462 26 Y CB 0.770 39.102 38.460 -0.214 0.000 1.340 26 Y HN -0.562 7.661 8.280 -0.015 0.048 0.604 27 T N 1.867 115.967 114.554 -0.758 0.000 2.881 27 T HA 0.377 4.543 4.350 -0.307 0.000 0.290 27 T C -1.807 172.275 174.700 -1.030 0.000 1.000 27 T CA -4.100 57.642 62.100 -0.597 0.000 0.978 27 T CB 1.384 70.106 68.868 -0.244 0.000 0.997 27 T HN -0.171 7.409 8.240 -1.100 0.000 0.443 28 P HA -0.157 4.124 4.420 -0.232 0.000 0.263 28 P C -0.186 177.026 177.300 -0.147 0.000 1.247 28 P CA -0.157 62.776 63.100 -0.277 0.000 0.876 28 P CB -1.347 30.324 31.700 -0.048 0.000 0.928 29 K N 1.147 121.511 120.400 -0.060 0.000 2.914 29 K HA -0.494 4.073 4.320 0.071 -0.204 0.253 29 K C -0.822 175.761 176.600 -0.028 0.000 0.986 29 K CA 1.362 57.660 56.287 0.017 0.000 0.730 29 K CB -2.436 30.102 32.500 0.065 0.000 1.228 29 K HN 0.092 8.366 8.250 0.040 0.000 0.483 30 T N 3.117 117.616 114.554 -0.091 0.000 2.910 30 T HA 0.156 4.488 4.350 -0.030 0.000 0.323 30 T C 0.012 174.688 174.700 -0.040 0.000 1.091 30 T CA 0.313 62.377 62.100 -0.060 0.000 0.960 30 T CB 0.119 68.943 68.868 -0.074 0.000 1.024 30 T HN -0.636 7.437 8.240 -0.191 0.053 0.509 31 K N 5.591 125.989 120.400 -0.003 0.000 4.378 31 K HA -0.497 3.836 4.320 0.022 0.000 0.416 31 K C -0.624 176.005 176.600 0.048 0.000 0.469 31 K CA 2.183 58.481 56.287 0.020 0.000 1.807 31 K CB -0.603 31.907 32.500 0.016 0.000 0.965 31 K HN 0.421 8.671 8.250 0.000 0.000 0.530 32 R N 0.000 120.535 120.500 0.059 0.000 0.000 32 R HA 0.000 4.436 4.340 0.159 0.000 0.000 32 R CA 0.000 56.188 56.100 0.147 0.000 0.000 32 R CB 0.000 30.415 30.300 0.191 0.000 0.000 32 R HN 0.000 8.164 8.270 0.009 0.112 0.000