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 1jmt_1_B DATA FIRST_RESID 90 DATA SEQUENCE KYWDVPPPGF EHITPMQYKA MQA 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.464 176.600 -0.227 0.000 0.988 90 K CA 0.000 56.157 56.287 -0.217 0.000 0.838 90 K CB 0.000 32.242 32.500 -0.430 0.000 1.064 91 Y N -0.986 119.292 120.300 -0.036 0.000 2.784 91 Y HA 0.247 4.797 4.550 0.001 0.000 0.267 91 Y C -0.109 175.674 175.900 -0.195 0.000 1.117 91 Y CA -1.056 56.941 58.100 -0.172 0.000 1.231 91 Y CB 0.383 38.647 38.460 -0.326 0.000 1.441 91 Y HN -0.092 nan 8.280 nan 0.000 0.469 92 W N 3.703 125.095 121.300 0.152 0.000 2.295 92 W HA -0.001 4.659 4.660 0.000 0.000 0.335 92 W C 0.278 176.819 176.519 0.037 0.000 1.351 92 W CA 0.715 58.103 57.345 0.072 0.000 1.273 92 W CB 0.146 29.636 29.460 0.050 0.000 1.214 92 W HN 0.239 nan 8.180 nan 0.000 0.563 93 D N 0.521 121.078 120.400 0.262 0.000 2.983 93 D HA -0.179 4.462 4.640 0.002 0.000 0.225 93 D C -0.641 175.698 176.300 0.066 0.000 1.174 93 D CA 0.659 54.747 54.000 0.146 0.000 0.831 93 D CB -1.732 39.158 40.800 0.149 0.000 1.104 93 D HN 0.113 nan 8.370 nan 0.000 0.421 94 V N 2.456 122.393 119.914 0.039 0.000 2.353 94 V HA 0.226 4.347 4.120 0.002 0.000 0.264 94 V C -0.829 175.245 176.094 -0.033 0.000 1.049 94 V CA -0.976 61.331 62.300 0.010 0.000 0.896 94 V CB 0.936 32.772 31.823 0.023 0.000 1.025 94 V HN 0.050 nan 8.190 nan 0.000 0.475 95 P HA 0.369 nan 4.420 nan 0.000 0.274 95 P C -2.751 174.503 177.300 -0.078 0.000 1.246 95 P CA -1.491 61.560 63.100 -0.082 0.000 0.795 95 P CB 0.186 31.854 31.700 -0.053 0.000 1.006 96 P HA 0.230 nan 4.420 nan 0.000 0.268 96 P C -2.387 174.988 177.300 0.125 0.000 1.205 96 P CA -1.058 61.996 63.100 -0.077 0.000 0.771 96 P CB -1.153 30.363 31.700 -0.308 0.000 0.858 97 P HA 0.026 nan 4.420 nan 0.000 0.260 97 P C 0.990 178.400 177.300 0.182 0.000 1.185 97 P CA 1.497 64.670 63.100 0.121 0.000 0.763 97 P CB -0.090 31.665 31.700 0.092 0.000 0.776 98 G N 2.069 110.895 108.800 0.043 0.000 2.175 98 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 98 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 98 G C 0.322 175.006 174.900 -0.361 0.000 0.982 98 G CA -0.380 44.633 45.100 -0.145 0.000 0.641 98 G HN 0.454 nan 8.290 nan 0.000 0.527 99 F N 1.342 121.285 119.950 -0.012 0.000 2.791 99 F HA 0.281 4.809 4.527 0.002 0.000 0.308 99 F C 1.817 177.571 175.800 -0.076 0.000 1.138 99 F CA 0.256 58.257 58.000 0.002 0.000 1.294 99 F CB 0.327 39.342 39.000 0.025 0.000 0.975 99 F HN 0.419 nan 8.300 nan 0.000 0.512 100 E N -0.956 119.195 120.200 -0.082 0.000 2.338 100 E HA -0.170 4.181 4.350 0.002 0.000 0.197 100 E C 0.820 177.257 176.600 -0.271 0.000 1.007 100 E CA 1.195 57.469 56.400 -0.210 0.000 0.849 100 E CB -0.359 29.138 29.700 -0.339 0.000 0.774 100 E HN 0.457 nan 8.360 nan 0.000 0.506 101 H N 0.818 119.914 119.070 0.044 0.000 2.539 101 H HA 0.267 4.825 4.556 0.002 0.000 0.269 101 H C 0.960 176.327 175.328 0.066 0.000 0.980 101 H CA 0.364 56.435 56.048 0.037 0.000 1.152 101 H CB 0.028 29.793 29.762 0.006 0.000 1.407 101 H HN 0.386 nan 8.280 nan 0.000 0.564 102 I N -1.813 118.864 120.570 0.177 0.000 3.108 102 I HA 0.463 4.634 4.170 0.002 0.000 0.312 102 I C 0.367 176.568 176.117 0.140 0.000 1.095 102 I CA -1.206 60.200 61.300 0.177 0.000 1.000 102 I CB 2.290 40.436 38.000 0.244 0.000 1.229 102 I HN -0.144 nan 8.210 nan 0.000 0.454 103 T N -0.359 114.269 114.554 0.123 0.000 2.899 103 T HA 0.475 4.826 4.350 0.002 0.000 0.284 103 T C -2.003 172.758 174.700 0.102 0.000 1.004 103 T CA -1.600 60.556 62.100 0.092 0.000 1.043 103 T CB 1.263 70.176 68.868 0.076 0.000 1.013 103 T HN 0.505 nan 8.240 nan 0.000 0.518 104 P HA -0.066 nan 4.420 nan 0.000 0.216 104 P C 1.828 179.191 177.300 0.105 0.000 1.150 104 P CA 0.992 64.129 63.100 0.061 0.000 0.837 104 P CB -0.025 31.692 31.700 0.028 0.000 0.786 105 M N -1.033 118.616 119.600 0.082 0.000 2.175 105 M HA -0.150 4.331 4.480 0.002 0.000 0.264 105 M C 1.995 178.343 176.300 0.079 0.000 1.063 105 M CA 1.803 57.145 55.300 0.071 0.000 1.119 105 M CB -1.500 31.131 32.600 0.052 0.000 1.377 105 M HN 0.100 nan 8.290 nan 0.000 0.415 106 Q N -1.611 118.248 119.800 0.099 0.000 2.172 106 Q HA -0.180 4.161 4.340 0.002 0.000 0.200 106 Q C 1.905 177.973 176.000 0.113 0.000 0.964 106 Q CA 1.230 57.092 55.803 0.097 0.000 0.855 106 Q CB -0.217 28.589 28.738 0.113 0.000 0.918 106 Q HN 0.520 nan 8.270 nan 0.000 0.444 107 Y N 1.518 121.821 120.300 0.005 0.000 2.184 107 Y HA -0.145 4.406 4.550 0.002 0.000 0.290 107 Y C 1.889 177.750 175.900 -0.066 0.000 1.129 107 Y CA 1.417 59.485 58.100 -0.053 0.000 1.144 107 Y CB 0.228 38.626 38.460 -0.103 0.000 0.995 107 Y HN -0.153 nan 8.280 nan 0.000 0.513 108 K N -0.059 120.417 120.400 0.127 0.000 2.152 108 K HA -0.168 4.153 4.320 0.002 0.000 0.206 108 K C 2.226 178.804 176.600 -0.035 0.000 1.048 108 K CA 0.976 57.284 56.287 0.035 0.000 0.933 108 K CB -0.349 32.189 32.500 0.062 0.000 0.721 108 K HN 0.406 nan 8.250 nan 0.000 0.447 109 A N 1.050 123.858 122.820 -0.019 0.000 2.024 109 A HA -0.153 4.168 4.320 0.002 0.000 0.220 109 A C 1.954 179.501 177.584 -0.062 0.000 1.164 109 A CA 1.448 53.469 52.037 -0.026 0.000 0.643 109 A CB -0.406 18.592 19.000 -0.003 0.000 0.806 109 A HN 0.229 nan 8.150 nan 0.000 0.451 110 M N -0.557 118.972 119.600 -0.118 0.000 2.541 110 M HA 0.032 4.513 4.480 0.002 0.000 0.252 110 M C 0.222 176.421 176.300 -0.169 0.000 1.125 110 M CA 0.241 55.454 55.300 -0.146 0.000 1.091 110 M CB 0.073 32.555 32.600 -0.196 0.000 1.420 110 M HN 0.386 nan 8.290 nan 0.000 0.486 111 Q N 0.836 120.530 119.800 -0.178 0.000 2.332 111 Q HA 0.520 4.861 4.340 0.002 0.000 0.263 111 Q C -0.464 175.484 176.000 -0.087 0.000 0.979 111 Q CA -0.260 55.455 55.803 -0.148 0.000 0.885 111 Q CB 1.121 29.786 28.738 -0.122 0.000 1.218 111 Q HN 0.337 nan 8.270 nan 0.000 0.405 112 A N 0.000 122.776 122.820 -0.074 0.000 2.254 112 A HA 0.000 4.321 4.320 0.002 0.000 0.244 112 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 112 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486