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 9ins_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.762 175.800 -0.064 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N -0.460 119.101 119.914 -0.588 0.000 3.406 2 V HA 0.322 4.442 4.120 0.001 0.000 0.263 2 V C 0.173 176.104 176.094 -0.271 0.000 1.172 2 V CA 1.051 63.061 62.300 -0.484 0.000 1.140 2 V CB -1.004 30.458 31.823 -0.602 0.000 0.784 2 V HN 0.348 nan 8.190 nan 0.000 0.467 3 N N 3.156 121.738 118.700 -0.197 0.000 3.188 3 N HA 0.409 5.150 4.740 0.001 0.000 0.279 3 N C -0.122 175.309 175.510 -0.132 0.000 1.213 3 N CA -0.213 52.746 53.050 -0.152 0.000 1.138 3 N CB 0.152 38.568 38.487 -0.119 0.000 1.417 3 N HN 0.889 nan 8.380 nan 0.000 0.526 4 Q N -1.053 118.650 119.800 -0.161 0.000 2.782 4 Q HA 0.291 4.631 4.340 0.001 0.000 0.308 4 Q C -1.314 174.565 176.000 -0.201 0.000 0.883 4 Q CA -0.960 54.753 55.803 -0.149 0.000 0.755 4 Q CB 1.130 29.851 28.738 -0.027 0.000 1.454 4 Q HN 0.254 nan 8.270 nan 0.000 0.452 5 H N 0.816 119.874 119.070 -0.020 0.000 2.819 5 H HA 0.351 4.907 4.556 0.001 0.000 0.303 5 H C -0.675 174.636 175.328 -0.028 0.000 1.058 5 H CA 0.245 56.285 56.048 -0.014 0.000 1.471 5 H CB 0.507 30.278 29.762 0.014 0.000 1.480 5 H HN 0.298 nan 8.280 nan 0.000 0.517 6 L N 4.602 125.835 121.223 0.017 0.000 2.316 6 L HA 0.318 4.659 4.340 0.001 0.000 0.280 6 L C -0.451 176.436 176.870 0.028 0.000 1.006 6 L CA -0.410 54.377 54.840 -0.088 0.000 0.836 6 L CB 1.174 43.090 42.059 -0.237 0.000 1.221 6 L HN 0.548 nan 8.230 nan 0.000 0.418 7 C N 2.004 121.365 119.300 0.101 0.000 2.634 7 C HA 0.880 5.340 4.460 0.001 0.000 0.313 7 C C 1.155 176.206 174.990 0.101 0.000 1.198 7 C CA 0.077 59.156 59.018 0.102 0.000 1.605 7 C CB 1.118 28.917 27.740 0.098 0.000 2.196 7 C HN 1.097 nan 8.230 nan 0.000 0.486 8 G N 2.615 111.470 108.800 0.091 0.000 2.583 8 G HA2 -0.335 3.626 3.960 0.001 0.000 0.292 8 G HA3 -0.335 3.626 3.960 0.001 0.000 0.292 8 G C 1.321 176.215 174.900 -0.010 0.000 1.203 8 G CA 1.253 46.390 45.100 0.062 0.000 0.987 8 G HN 1.633 nan 8.290 nan 0.000 0.554 9 S N -0.869 114.830 115.700 -0.002 0.000 2.419 9 S HA -0.157 4.314 4.470 0.001 0.000 0.233 9 S C 1.843 176.456 174.600 0.022 0.000 1.016 9 S CA 2.003 60.185 58.200 -0.030 0.000 0.974 9 S CB -0.580 62.608 63.200 -0.020 0.000 0.786 9 S HN 0.866 nan 8.310 nan 0.000 0.492 10 H N 0.223 119.265 119.070 -0.046 0.000 2.353 10 H HA -0.042 4.515 4.556 0.001 0.000 0.300 10 H C 2.149 177.453 175.328 -0.040 0.000 1.090 10 H CA 1.369 57.403 56.048 -0.023 0.000 1.327 10 H CB -0.082 29.685 29.762 0.008 0.000 1.383 10 H HN 0.398 nan 8.280 nan 0.000 0.508 11 L N 0.349 121.560 121.223 -0.020 0.000 2.072 11 L HA -0.112 4.229 4.340 0.001 0.000 0.205 11 L C 2.313 179.049 176.870 -0.223 0.000 1.079 11 L CA 1.037 55.801 54.840 -0.126 0.000 0.752 11 L CB -0.603 41.423 42.059 -0.055 0.000 0.906 11 L HN 0.099 nan 8.230 nan 0.000 0.436 12 V N 0.031 119.771 119.914 -0.290 0.000 2.295 12 V HA -0.317 3.804 4.120 0.001 0.000 0.246 12 V C 2.614 178.573 176.094 -0.224 0.000 1.049 12 V CA 2.066 64.151 62.300 -0.358 0.000 1.024 12 V CB -0.617 31.010 31.823 -0.328 0.000 0.648 12 V HN 0.636 nan 8.190 nan 0.000 0.447 13 E N 0.135 120.287 120.200 -0.080 0.000 2.077 13 E HA -0.222 4.128 4.350 0.001 0.000 0.193 13 E C 2.199 178.843 176.600 0.073 0.000 0.989 13 E CA 1.372 57.794 56.400 0.036 0.000 0.800 13 E CB -0.231 29.516 29.700 0.078 0.000 0.746 13 E HN 0.566 nan 8.360 nan 0.000 0.452 14 A N 1.111 123.938 122.820 0.012 0.000 1.877 14 A HA -0.146 4.174 4.320 0.001 0.000 0.216 14 A C 2.225 179.754 177.584 -0.091 0.000 1.186 14 A CA 1.161 53.230 52.037 0.054 0.000 0.620 14 A CB -0.716 18.244 19.000 -0.067 0.000 0.822 14 A HN 0.334 nan 8.150 nan 0.000 0.443 15 L N -1.985 119.039 121.223 -0.331 0.000 2.042 15 L HA -0.225 4.116 4.340 0.001 0.000 0.210 15 L C 2.605 179.168 176.870 -0.513 0.000 1.076 15 L CA 1.934 56.412 54.840 -0.603 0.000 0.749 15 L CB -0.610 40.732 42.059 -1.194 0.000 0.893 15 L HN 0.632 nan 8.230 nan 0.000 0.432 16 Y N 0.544 120.545 120.300 -0.499 0.000 2.128 16 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 16 Y C 2.310 178.230 175.900 0.033 0.000 1.154 16 Y CA 1.611 59.697 58.100 -0.024 0.000 1.149 16 Y CB -0.247 38.252 38.460 0.065 0.000 0.976 16 Y HN -0.003 nan 8.280 nan 0.000 0.505 17 L N -1.266 119.950 121.223 -0.012 0.000 2.056 17 L HA -0.202 4.138 4.340 0.001 0.000 0.207 17 L C 2.340 179.209 176.870 -0.002 0.000 1.078 17 L CA 1.198 56.014 54.840 -0.040 0.000 0.749 17 L CB -0.712 41.420 42.059 0.121 0.000 0.901 17 L HN 0.138 nan 8.230 nan 0.000 0.433 18 V N -1.055 118.881 119.914 0.036 0.000 2.323 18 V HA -0.259 3.862 4.120 0.001 0.000 0.244 18 V C 2.465 178.543 176.094 -0.026 0.000 1.041 18 V CA 1.687 63.989 62.300 0.004 0.000 1.025 18 V CB -0.333 31.454 31.823 -0.060 0.000 0.656 18 V HN 0.544 nan 8.190 nan 0.000 0.451 19 C N -0.079 119.206 119.300 -0.025 0.000 2.448 19 C HA 0.334 4.794 4.460 0.001 0.000 0.280 19 C C 1.959 176.958 174.990 0.015 0.000 1.398 19 C CA 0.080 59.121 59.018 0.038 0.000 1.774 19 C CB -1.594 26.240 27.740 0.156 0.000 1.888 19 C HN 0.838 nan 8.230 nan 0.000 0.519 20 G N 1.151 109.910 108.800 -0.070 0.000 2.582 20 G HA2 -0.333 3.628 3.960 0.001 0.000 0.288 20 G HA3 -0.333 3.628 3.960 0.001 0.000 0.288 20 G C 0.495 175.370 174.900 -0.041 0.000 1.247 20 G CA 0.633 45.669 45.100 -0.106 0.000 0.972 20 G HN 0.530 nan 8.290 nan 0.000 0.557 21 E N 0.535 120.725 120.200 -0.018 0.000 2.472 21 E HA -0.003 4.347 4.350 0.001 0.000 0.200 21 E C 2.565 179.183 176.600 0.030 0.000 1.046 21 E CA 0.725 57.131 56.400 0.010 0.000 0.871 21 E CB 0.017 29.721 29.700 0.006 0.000 0.806 21 E HN 0.451 nan 8.360 nan 0.000 0.533 22 R N 0.258 120.784 120.500 0.042 0.000 2.119 22 R HA 0.028 4.369 4.340 0.001 0.000 0.222 22 R C 1.015 177.364 176.300 0.082 0.000 1.088 22 R CA 0.672 56.808 56.100 0.059 0.000 0.984 22 R CB 0.022 30.366 30.300 0.074 0.000 0.884 22 R HN 0.205 nan 8.270 nan 0.000 0.447 23 G N -0.350 108.519 108.800 0.116 0.000 2.782 23 G HA2 -0.227 3.733 3.960 0.001 0.000 0.228 23 G HA3 -0.227 3.733 3.960 0.001 0.000 0.228 23 G C -0.355 174.687 174.900 0.235 0.000 1.372 23 G CA -0.154 45.011 45.100 0.108 0.000 0.862 23 G HN 0.331 nan 8.290 nan 0.000 0.547 24 F N -2.914 117.104 119.950 0.113 0.000 2.831 24 F HA 0.840 5.367 4.527 0.001 0.000 0.318 24 F C -0.675 175.248 175.800 0.205 0.000 1.174 24 F CA -1.535 56.533 58.000 0.113 0.000 0.918 24 F CB 1.067 40.087 39.000 0.034 0.000 1.364 24 F HN 1.296 nan 8.300 nan 0.000 0.475 25 F N 0.847 120.993 119.950 0.327 0.000 2.540 25 F HA 0.703 5.230 4.527 0.000 0.000 0.317 25 F C -2.026 174.024 175.800 0.416 0.000 1.104 25 F CA -1.579 56.551 58.000 0.216 0.000 0.913 25 F CB 1.594 40.653 39.000 0.098 0.000 1.170 25 F HN 0.722 nan 8.300 nan 0.000 0.450 26 Y N 3.548 123.999 120.300 0.253 0.000 2.338 26 Y HA 0.559 5.109 4.550 0.000 0.000 0.328 26 Y C -0.877 175.138 175.900 0.191 0.000 0.965 26 Y CA -0.644 57.547 58.100 0.152 0.000 1.208 26 Y CB 1.702 40.320 38.460 0.263 0.000 1.132 26 Y HN 0.861 nan 8.280 nan 0.000 0.469 27 T N 5.457 119.859 114.554 -0.252 0.000 3.064 27 T HA 0.279 4.630 4.350 0.001 0.000 0.367 27 T C -2.302 172.187 174.700 -0.351 0.000 1.202 27 T CA -1.809 60.178 62.100 -0.187 0.000 1.133 27 T CB 1.182 70.150 68.868 0.167 0.000 1.074 27 T HN 0.473 nan 8.240 nan 0.000 0.519 28 P HA -0.027 nan 4.420 nan 0.000 0.215 28 P C 1.095 178.304 177.300 -0.150 0.000 1.157 28 P CA 0.949 63.814 63.100 -0.391 0.000 0.863 28 P CB 0.339 31.839 31.700 -0.333 0.000 0.787 29 K N -0.799 119.536 120.400 -0.108 0.000 2.525 29 K HA 0.276 4.596 4.320 0.001 0.000 0.192 29 K C 0.701 177.284 176.600 -0.028 0.000 1.029 29 K CA -0.057 56.203 56.287 -0.047 0.000 1.029 29 K CB 0.091 32.573 32.500 -0.031 0.000 0.814 29 K HN 0.147 nan 8.250 nan 0.000 0.503 30 A N 0.000 122.802 122.820 -0.030 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.039 52.037 0.003 0.000 0.836 30 A CB 0.000 19.009 19.000 0.015 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486