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 1ai0_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.537 4.527 0.017 0.000 0.279 1 F C 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.011 58.000 0.018 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 3.042 123.031 119.914 0.125 0.000 2.999 2 V HA -0.099 4.141 4.120 0.200 0.000 0.307 2 V C -0.689 175.503 176.094 0.164 0.000 1.084 2 V CA 0.943 63.332 62.300 0.148 0.000 1.155 2 V CB 0.752 32.614 31.823 0.066 0.000 0.975 2 V HN -0.394 7.789 8.190 -0.011 0.000 0.490 3 N N 4.256 123.058 118.700 0.170 0.000 2.495 3 N HA -0.111 4.702 4.740 0.123 0.000 0.313 3 N C 1.049 176.641 175.510 0.137 0.000 0.827 3 N CA 1.267 54.400 53.050 0.137 0.000 1.191 3 N CB 0.502 39.060 38.487 0.118 0.000 2.383 3 N HN -0.010 8.485 8.380 0.192 0.000 1.206 4 Q N 1.130 121.021 119.800 0.152 0.000 2.172 4 Q HA -0.161 4.246 4.340 0.112 0.000 0.200 4 Q C 1.880 177.974 176.000 0.156 0.000 0.964 4 Q CA 3.522 59.407 55.803 0.138 0.000 0.855 4 Q CB 0.194 29.012 28.738 0.133 0.000 0.918 4 Q HN 0.369 8.740 8.270 0.168 0.000 0.444 5 H N -0.065 119.058 119.070 0.089 0.000 2.389 5 H HA -0.169 4.429 4.556 0.070 0.000 0.299 5 H C 1.299 176.664 175.328 0.061 0.000 1.081 5 H CA 2.995 59.084 56.048 0.070 0.000 1.345 5 H CB -0.256 29.540 29.762 0.057 0.000 1.393 5 H HN 0.110 8.541 8.280 0.277 0.015 0.520 6 L N -3.784 117.517 121.223 0.130 0.000 2.341 6 L HA -0.035 4.313 4.340 0.012 0.000 0.214 6 L C 1.499 178.461 176.870 0.153 0.000 1.115 6 L CA 1.202 56.101 54.840 0.098 0.000 0.820 6 L CB -0.314 41.839 42.059 0.155 0.000 0.944 6 L HN -0.362 7.986 8.230 0.197 0.000 0.452 7 C N 0.024 119.403 119.300 0.132 0.000 2.450 7 C HA -0.213 4.359 4.460 0.186 0.000 0.279 7 C C 2.061 177.118 174.990 0.110 0.000 1.335 7 C CA 2.585 61.685 59.018 0.138 0.000 1.749 7 C CB -1.449 26.348 27.740 0.096 0.000 1.963 7 C HN -0.010 8.159 8.230 0.118 0.132 0.501 8 G N -1.633 107.196 108.800 0.049 0.000 2.650 8 G HA2 -0.078 3.953 3.960 0.119 0.000 0.214 8 G HA3 -0.078 3.896 3.960 0.024 0.000 0.214 8 G C 0.746 175.570 174.900 -0.127 0.000 1.136 8 G CA 1.622 46.734 45.100 0.021 0.000 0.789 8 G HN -0.090 8.218 8.290 0.029 0.000 0.536 9 S N 0.558 116.174 115.700 -0.140 0.000 2.501 9 S HA -0.059 4.257 4.470 -0.256 0.000 0.220 9 S C 1.013 175.485 174.600 -0.214 0.000 0.997 9 S CA 3.003 61.069 58.200 -0.224 0.000 0.919 9 S CB 0.017 63.059 63.200 -0.262 0.000 0.778 9 S HN -0.500 7.589 8.310 -0.086 0.169 0.523 10 H N 1.944 120.980 119.070 -0.057 0.000 2.544 10 H HA 0.039 4.578 4.556 -0.028 0.000 0.269 10 H C 1.667 176.977 175.328 -0.030 0.000 0.970 10 H CA 2.958 58.987 56.048 -0.032 0.000 1.219 10 H CB 0.544 30.296 29.762 -0.017 0.000 1.421 10 H HN -0.790 7.398 8.280 0.093 0.148 0.555 11 L N -2.413 118.852 121.223 0.071 0.000 2.130 11 L HA -0.122 4.246 4.340 0.046 0.000 0.200 11 L C 1.430 178.291 176.870 -0.015 0.000 1.075 11 L CA 2.389 57.258 54.840 0.048 0.000 0.768 11 L CB 0.041 42.170 42.059 0.116 0.000 0.933 11 L HN -0.799 7.428 8.230 0.055 0.036 0.451 12 V N -4.802 115.058 119.914 -0.090 0.000 2.278 12 V HA -0.510 3.543 4.120 -0.112 0.000 0.251 12 V C 1.499 177.597 176.094 0.007 0.000 1.062 12 V CA 3.219 65.448 62.300 -0.120 0.000 1.038 12 V CB -0.921 30.767 31.823 -0.225 0.000 0.646 12 V HN -0.655 7.451 8.190 -0.140 0.000 0.447 13 E N 0.206 120.425 120.200 0.031 0.000 2.085 13 E HA -0.363 4.261 4.350 0.456 0.000 0.194 13 E C 1.684 178.313 176.600 0.047 0.000 0.994 13 E CA 2.862 59.375 56.400 0.189 0.000 0.801 13 E CB -0.387 29.353 29.700 0.067 0.000 0.743 13 E HN -0.543 7.795 8.360 -0.041 -0.003 0.453 14 A N -3.535 119.256 122.820 -0.048 0.000 2.359 14 A HA -0.012 4.189 4.320 -0.198 0.000 0.240 14 A C -0.612 176.850 177.584 -0.204 0.000 1.306 14 A CA 0.762 52.717 52.037 -0.137 0.000 0.898 14 A CB -1.004 17.958 19.000 -0.063 0.000 0.956 14 A HN -0.567 7.489 8.150 -0.016 0.084 0.497 15 L N -2.289 118.779 121.223 -0.258 0.000 2.614 15 L HA 0.091 4.270 4.340 -0.269 0.000 0.185 15 L C 0.942 177.476 176.870 -0.559 0.000 1.098 15 L CA 1.131 55.757 54.840 -0.357 0.000 0.852 15 L CB 1.391 43.238 42.059 -0.354 0.000 1.213 15 L HN -0.302 7.610 8.230 -0.184 0.208 0.491 16 Y N -2.198 117.635 120.300 -0.778 0.000 2.333 16 Y HA -0.363 3.699 4.550 -0.813 0.000 0.290 16 Y C 1.316 177.067 175.900 -0.248 0.000 1.144 16 Y CA 2.449 60.155 58.100 -0.656 0.000 1.228 16 Y CB -0.945 37.258 38.460 -0.428 0.000 0.985 16 Y HN -0.582 7.483 8.280 -0.359 0.000 0.542 17 L N -1.501 118.934 121.223 -1.312 0.000 2.056 17 L HA -0.314 3.535 4.340 -0.818 0.000 0.207 17 L C 2.011 178.640 176.870 -0.402 0.000 1.078 17 L CA 2.388 56.694 54.840 -0.890 0.000 0.749 17 L CB -0.155 41.422 42.059 -0.803 0.000 0.901 17 L HN -0.540 6.798 8.230 -1.438 0.030 0.433 18 V N -1.315 118.397 119.914 -0.337 0.000 2.287 18 V HA -0.512 3.511 4.120 -0.162 0.000 0.248 18 V C 2.172 178.189 176.094 -0.129 0.000 1.053 18 V CA 2.905 65.091 62.300 -0.191 0.000 1.027 18 V CB -0.759 30.965 31.823 -0.164 0.000 0.646 18 V HN -0.765 7.096 8.190 -0.404 0.086 0.447 19 C N -1.743 117.486 119.300 -0.118 0.000 2.367 19 C HA -0.350 4.107 4.460 -0.005 0.000 0.276 19 C C 0.483 175.464 174.990 -0.014 0.000 1.195 19 C CA 2.708 61.712 59.018 -0.023 0.000 1.756 19 C CB -0.619 27.151 27.740 0.051 0.000 2.046 19 C HN -0.590 7.533 8.230 -0.179 0.000 0.453 20 G N -2.221 106.564 108.800 -0.025 0.000 2.226 20 G HA2 -0.291 3.650 3.960 -0.032 0.000 0.176 20 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.176 20 G C -0.822 174.104 174.900 0.043 0.000 1.042 20 G CA -0.154 44.942 45.100 -0.007 0.000 0.732 20 G HN -0.475 7.786 8.290 -0.049 0.000 0.494 21 E N -3.721 116.532 120.200 0.088 0.000 2.399 21 E HA -0.506 3.936 4.350 0.152 0.000 0.273 21 E C -0.677 175.987 176.600 0.106 0.000 1.059 21 E CA 0.547 57.015 56.400 0.112 0.000 0.789 21 E CB -0.410 29.338 29.700 0.079 0.000 1.327 21 E HN 0.081 8.502 8.360 0.102 0.000 0.398 22 R N -1.349 119.231 120.500 0.133 0.000 2.306 22 R HA 0.233 4.631 4.340 0.096 0.000 0.183 22 R C -0.926 175.469 176.300 0.159 0.000 0.937 22 R CA 0.662 56.836 56.100 0.122 0.000 1.118 22 R CB 1.709 32.074 30.300 0.108 0.000 1.224 22 R HN 0.325 8.691 8.270 0.161 0.000 0.597 23 G N -2.253 106.693 108.800 0.244 0.000 2.316 23 G HA2 -0.122 4.009 3.960 0.285 0.000 0.468 23 G HA3 -0.122 3.941 3.960 0.173 0.000 0.468 23 G C -2.185 172.957 174.900 0.404 0.000 1.523 23 G CA -0.510 44.753 45.100 0.271 0.000 0.972 23 G HN -0.321 8.132 8.290 0.272 0.000 0.667 24 F N -1.065 118.983 119.950 0.164 0.000 2.773 24 F HA 0.339 5.007 4.527 0.235 0.000 0.314 24 F C -2.514 173.433 175.800 0.244 0.000 1.160 24 F CA -1.291 56.801 58.000 0.154 0.000 0.920 24 F CB 1.214 40.219 39.000 0.009 0.000 1.323 24 F HN -0.308 7.939 8.300 -0.088 0.000 0.457 25 F N -1.523 118.452 119.950 0.041 0.000 2.563 25 F HA 0.400 4.753 4.527 -0.291 0.000 0.316 25 F C -1.860 174.055 175.800 0.193 0.000 1.076 25 F CA -1.274 56.689 58.000 -0.061 0.000 0.921 25 F CB 1.539 40.525 39.000 -0.023 0.000 1.209 25 F HN -0.238 7.694 8.300 -0.615 0.000 0.462 26 Y N 3.106 123.466 120.300 0.099 0.000 2.376 26 Y HA 0.192 4.779 4.550 0.062 0.000 0.326 26 Y C -1.123 174.850 175.900 0.122 0.000 0.970 26 Y CA -0.365 57.800 58.100 0.109 0.000 1.248 26 Y CB 0.619 39.170 38.460 0.152 0.000 1.117 26 Y HN 0.254 8.684 8.280 0.251 0.000 0.476 27 T N 9.116 123.573 114.554 -0.161 0.000 3.009 27 T HA 0.303 4.677 4.350 0.040 0.000 0.346 27 T C -2.466 172.129 174.700 -0.175 0.000 1.092 27 T CA -2.176 59.895 62.100 -0.048 0.000 1.080 27 T CB 0.504 69.417 68.868 0.075 0.000 1.037 27 T HN 0.129 8.192 8.240 -0.295 0.000 0.487 28 P HA 0.230 4.533 4.420 -0.196 0.000 0.280 28 P C -1.183 176.101 177.300 -0.026 0.000 1.300 28 P CA -0.491 62.541 63.100 -0.113 0.000 0.785 28 P CB 0.457 32.168 31.700 0.018 0.000 0.874 29 K N 2.545 122.926 120.400 -0.031 0.000 2.597 29 K HA 0.197 4.521 4.320 0.007 0.000 0.282 29 K C -0.810 175.787 176.600 -0.006 0.000 0.975 29 K CA -0.511 55.773 56.287 -0.004 0.000 0.867 29 K CB 2.164 34.666 32.500 0.003 0.000 1.465 29 K HN 0.309 8.526 8.250 -0.055 0.000 0.417 30 T N 0.000 114.555 114.554 0.001 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 30 T CA 0.000 62.100 62.100 0.000 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 30 T HN 0.000 8.243 8.240 0.005 0.000 0.658