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 2w44_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.844 175.800 0.074 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.023 39.000 0.037 0.000 1.145 2 V N 1.008 120.959 119.914 0.061 0.000 2.287 2 V HA -0.277 3.844 4.120 0.002 0.000 0.248 2 V C 2.352 178.517 176.094 0.119 0.000 1.053 2 V CA 2.845 65.199 62.300 0.090 0.000 1.027 2 V CB -0.536 31.323 31.823 0.060 0.000 0.646 2 V HN 0.726 nan 8.190 nan 0.000 0.447 3 N N -0.085 118.662 118.700 0.078 0.000 2.069 3 N HA -0.232 4.509 4.740 0.002 0.000 0.191 3 N C 1.937 177.492 175.510 0.075 0.000 1.031 3 N CA 1.611 54.700 53.050 0.065 0.000 0.852 3 N CB -0.406 38.104 38.487 0.039 0.000 1.018 3 N HN 0.501 nan 8.380 nan 0.000 0.423 4 Q N -0.247 119.603 119.800 0.083 0.000 2.181 4 Q HA -0.161 4.180 4.340 0.002 0.000 0.205 4 Q C 1.879 177.954 176.000 0.126 0.000 0.980 4 Q CA 1.360 57.219 55.803 0.093 0.000 0.862 4 Q CB -0.257 28.535 28.738 0.090 0.000 0.905 4 Q HN 0.549 nan 8.270 nan 0.000 0.429 5 H N -0.536 118.566 119.070 0.054 0.000 2.357 5 H HA -0.023 4.534 4.556 0.001 0.000 0.301 5 H C 1.489 176.850 175.328 0.057 0.000 1.082 5 H CA 1.504 57.585 56.048 0.054 0.000 1.342 5 H CB -0.022 29.764 29.762 0.039 0.000 1.389 5 H HN 0.199 nan 8.280 nan 0.000 0.511 6 L N -0.864 120.360 121.223 0.003 0.000 2.027 6 L HA -0.184 4.157 4.340 0.002 0.000 0.206 6 L C 2.956 179.876 176.870 0.083 0.000 1.074 6 L CA 1.153 55.990 54.840 -0.004 0.000 0.745 6 L CB -0.837 41.271 42.059 0.081 0.000 0.898 6 L HN 0.467 nan 8.230 nan 0.000 0.433 7 C N 0.856 120.196 119.300 0.067 0.000 2.413 7 C HA -0.136 4.325 4.460 0.002 0.000 0.276 7 C C 2.936 177.962 174.990 0.060 0.000 1.236 7 C CA 1.055 60.112 59.018 0.065 0.000 1.735 7 C CB -1.317 26.441 27.740 0.030 0.000 2.031 7 C HN 0.649 nan 8.230 nan 0.000 0.474 8 G N -0.081 108.728 108.800 0.016 0.000 2.442 8 G HA2 -0.203 3.758 3.960 0.002 0.000 0.219 8 G HA3 -0.203 3.758 3.960 0.002 0.000 0.219 8 G C 1.883 176.682 174.900 -0.168 0.000 1.141 8 G CA 1.248 46.328 45.100 -0.034 0.000 0.763 8 G HN 0.602 nan 8.290 nan 0.000 0.554 9 S N -0.134 115.447 115.700 -0.199 0.000 2.365 9 S HA -0.145 4.326 4.470 0.002 0.000 0.225 9 S C 2.072 176.535 174.600 -0.229 0.000 1.039 9 S CA 1.191 59.238 58.200 -0.254 0.000 1.033 9 S CB -0.460 62.555 63.200 -0.309 0.000 0.887 9 S HN 0.557 nan 8.310 nan 0.000 0.447 10 H N 0.147 119.139 119.070 -0.130 0.000 2.353 10 H HA -0.032 4.524 4.556 0.001 0.000 0.300 10 H C 2.285 177.547 175.328 -0.110 0.000 1.090 10 H CA 1.460 57.449 56.048 -0.098 0.000 1.327 10 H CB -0.569 29.151 29.762 -0.070 0.000 1.383 10 H HN 0.227 nan 8.280 nan 0.000 0.508 11 L N 1.564 122.790 121.223 0.005 0.000 2.012 11 L HA -0.162 4.179 4.340 0.002 0.000 0.210 11 L C 2.731 179.493 176.870 -0.181 0.000 1.073 11 L CA 1.550 56.353 54.840 -0.062 0.000 0.748 11 L CB -0.885 41.162 42.059 -0.020 0.000 0.891 11 L HN 0.176 nan 8.230 nan 0.000 0.431 12 V N -3.033 116.713 119.914 -0.281 0.000 2.490 12 V HA -0.179 3.942 4.120 0.002 0.000 0.250 12 V C 2.371 178.344 176.094 -0.200 0.000 1.061 12 V CA 1.701 63.807 62.300 -0.324 0.000 1.064 12 V CB -0.930 30.710 31.823 -0.305 0.000 0.670 12 V HN 0.466 nan 8.190 nan 0.000 0.461 13 E N 1.403 121.523 120.200 -0.133 0.000 2.077 13 E HA -0.116 4.234 4.350 0.002 0.000 0.193 13 E C 2.459 179.053 176.600 -0.010 0.000 0.989 13 E CA 1.813 58.184 56.400 -0.049 0.000 0.800 13 E CB -0.774 28.884 29.700 -0.070 0.000 0.746 13 E HN 0.728 nan 8.360 nan 0.000 0.452 14 A N 1.231 124.014 122.820 -0.061 0.000 1.902 14 A HA -0.144 4.177 4.320 0.002 0.000 0.217 14 A C 2.423 179.925 177.584 -0.136 0.000 1.181 14 A CA 1.157 53.154 52.037 -0.066 0.000 0.623 14 A CB -0.730 18.238 19.000 -0.053 0.000 0.818 14 A HN 0.181 nan 8.150 nan 0.000 0.443 15 L N -2.169 118.880 121.223 -0.289 0.000 2.017 15 L HA -0.205 4.136 4.340 0.002 0.000 0.208 15 L C 2.602 179.200 176.870 -0.453 0.000 1.073 15 L CA 1.860 56.380 54.840 -0.533 0.000 0.745 15 L CB -0.756 40.620 42.059 -1.138 0.000 0.894 15 L HN 0.579 nan 8.230 nan 0.000 0.432 16 Y N 0.269 120.315 120.300 -0.424 0.000 2.151 16 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 16 Y C 2.406 178.304 175.900 -0.003 0.000 1.166 16 Y CA 1.560 59.655 58.100 -0.008 0.000 1.163 16 Y CB -0.119 38.381 38.460 0.067 0.000 0.974 16 Y HN -0.002 nan 8.280 nan 0.000 0.511 17 L N -1.001 120.170 121.223 -0.086 0.000 2.044 17 L HA -0.145 4.196 4.340 0.002 0.000 0.205 17 L C 2.436 179.223 176.870 -0.139 0.000 1.075 17 L CA 1.441 56.191 54.840 -0.150 0.000 0.747 17 L CB -1.119 40.919 42.059 -0.035 0.000 0.903 17 L HN 0.202 nan 8.230 nan 0.000 0.435 18 V N -0.537 119.315 119.914 -0.103 0.000 2.332 18 V HA -0.327 3.794 4.120 0.002 0.000 0.248 18 V C 2.561 178.618 176.094 -0.062 0.000 1.055 18 V CA 1.782 64.037 62.300 -0.075 0.000 1.038 18 V CB -0.551 31.231 31.823 -0.068 0.000 0.651 18 V HN 0.531 nan 8.190 nan 0.000 0.450 19 C N -0.333 118.932 119.300 -0.057 0.000 2.539 19 C HA 0.410 4.871 4.460 0.002 0.000 0.268 19 C C 2.042 177.024 174.990 -0.014 0.000 1.395 19 C CA -0.161 58.865 59.018 0.014 0.000 1.757 19 C CB -1.469 26.355 27.740 0.140 0.000 1.851 19 C HN 0.808 nan 8.230 nan 0.000 0.545 20 G N 1.490 110.224 108.800 -0.111 0.000 2.672 20 G HA2 -0.337 3.624 3.960 0.002 0.000 0.324 20 G HA3 -0.337 3.624 3.960 0.002 0.000 0.324 20 G C 0.882 175.738 174.900 -0.074 0.000 1.286 20 G CA 0.961 45.980 45.100 -0.134 0.000 1.004 20 G HN 0.377 nan 8.290 nan 0.000 0.548 21 E N 1.347 121.527 120.200 -0.032 0.000 2.285 21 E HA -0.060 4.291 4.350 0.002 0.000 0.194 21 E C 2.700 179.315 176.600 0.025 0.000 0.997 21 E CA 1.230 57.628 56.400 -0.003 0.000 0.845 21 E CB -0.184 29.515 29.700 -0.001 0.000 0.782 21 E HN 0.741 nan 8.360 nan 0.000 0.491 22 R N 0.401 120.922 120.500 0.035 0.000 2.189 22 R HA 0.054 4.395 4.340 0.002 0.000 0.223 22 R C 1.276 177.629 176.300 0.088 0.000 1.092 22 R CA 0.827 56.961 56.100 0.056 0.000 0.989 22 R CB -0.589 29.745 30.300 0.057 0.000 0.876 22 R HN 0.021 nan 8.270 nan 0.000 0.457 23 G N 0.893 109.768 108.800 0.125 0.000 2.697 23 G HA2 -0.220 3.741 3.960 0.002 0.000 0.240 23 G HA3 -0.220 3.741 3.960 0.002 0.000 0.240 23 G C -0.263 174.818 174.900 0.301 0.000 1.346 23 G CA 0.047 45.251 45.100 0.173 0.000 0.887 23 G HN 0.603 nan 8.290 nan 0.000 0.569 24 F N -3.747 116.271 119.950 0.113 0.000 2.741 24 F HA 0.760 5.288 4.527 0.001 0.000 0.313 24 F C -1.016 174.901 175.800 0.194 0.000 1.153 24 F CA -1.798 56.292 58.000 0.149 0.000 0.931 24 F CB 1.428 40.511 39.000 0.139 0.000 1.335 24 F HN 0.856 nan 8.300 nan 0.000 0.460 25 F N 3.051 123.151 119.950 0.250 0.000 2.403 25 F HA 0.542 5.070 4.527 0.002 0.000 0.355 25 F C -1.618 174.377 175.800 0.326 0.000 1.119 25 F CA -1.065 57.023 58.000 0.147 0.000 1.007 25 F CB 0.800 39.852 39.000 0.086 0.000 1.194 25 F HN 0.608 nan 8.300 nan 0.000 0.443 26 Y N 5.526 125.714 120.300 -0.187 0.000 2.328 26 Y HA 0.528 5.079 4.550 0.001 0.000 0.337 26 Y C -0.552 175.199 175.900 -0.249 0.000 1.008 26 Y CA -0.410 57.685 58.100 -0.008 0.000 1.129 26 Y CB 1.390 39.973 38.460 0.206 0.000 1.185 26 Y HN 0.614 nan 8.280 nan 0.000 0.476 27 T N 7.967 122.016 114.554 -0.842 0.000 2.886 27 T HA 0.583 4.934 4.350 0.002 0.000 0.292 27 T C -2.525 171.656 174.700 -0.865 0.000 1.012 27 T CA -1.822 59.862 62.100 -0.693 0.000 0.982 27 T CB 0.797 69.603 68.868 -0.102 0.000 1.018 27 T HN 0.578 nan 8.240 nan 0.000 0.451 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 28 P CB 0.000 31.692 31.700 -0.014 0.000 0.726