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 2ojm_1_A DATA FIRST_RESID 1 DATA SEQUENCE FFHHIFRGIV HVGKTIHRLV TG 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 4.513 4.527 -0.023 0.000 0.279 1 F C 0.000 175.716 175.800 -0.140 0.000 0.967 1 F CA 0.000 57.910 58.000 -0.149 0.000 1.383 1 F CB 0.000 38.889 39.000 -0.184 0.000 1.145 2 F N 2.698 122.387 119.950 -0.434 0.000 1.992 2 F HA -0.177 4.098 4.527 -0.421 0.000 0.292 2 F C 1.789 177.668 175.800 0.132 0.000 1.192 2 F CA 3.277 61.134 58.000 -0.238 0.000 1.157 2 F CB -0.789 38.127 39.000 -0.139 0.000 0.981 2 F HN -0.411 7.704 8.300 -0.307 0.000 0.483 3 H N -2.174 117.119 119.070 0.371 0.000 2.491 3 H HA -0.075 4.725 4.556 0.407 0.000 0.290 3 H C 2.613 178.144 175.328 0.339 0.000 1.050 3 H CA 3.469 59.720 56.048 0.339 0.000 1.309 3 H CB -0.282 29.614 29.762 0.224 0.000 1.392 3 H HN 0.162 8.790 8.280 0.579 0.000 0.554 4 H N -1.955 117.260 119.070 0.241 0.000 2.489 4 H HA -0.226 4.412 4.556 0.137 0.000 0.293 4 H C 1.076 176.477 175.328 0.121 0.000 1.066 4 H CA 2.508 58.649 56.048 0.154 0.000 1.305 4 H CB 0.083 29.929 29.762 0.140 0.000 1.386 4 H HN 0.218 8.768 8.280 0.502 0.032 0.551 5 I N -2.734 117.985 120.570 0.248 0.000 3.300 5 I HA -0.133 4.098 4.170 0.102 0.000 0.279 5 I C 1.389 177.560 176.117 0.090 0.000 1.172 5 I CA -0.400 60.977 61.300 0.129 0.000 1.431 5 I CB -0.276 37.809 38.000 0.140 0.000 1.240 5 I HN -0.609 7.618 8.210 0.281 0.151 0.453 6 F N 1.500 121.465 119.950 0.025 0.000 2.225 6 F HA -0.445 4.071 4.527 -0.018 0.000 0.302 6 F C 2.395 178.172 175.800 -0.039 0.000 1.068 6 F CA 4.890 62.859 58.000 -0.051 0.000 1.327 6 F CB -0.436 38.436 39.000 -0.214 0.000 1.043 6 F HN 0.208 8.635 8.300 0.213 0.000 0.506 7 R N -2.097 118.512 120.500 0.181 0.000 2.140 7 R HA -0.180 4.223 4.340 0.106 0.000 0.213 7 R C 2.158 178.475 176.300 0.029 0.000 1.059 7 R CA 2.991 59.139 56.100 0.081 0.000 1.000 7 R CB 0.107 30.430 30.300 0.039 0.000 0.910 7 R HN -0.414 7.936 8.270 0.191 0.035 0.455 8 G N -0.276 108.550 108.800 0.043 0.000 2.403 8 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.216 8 G HA3 -0.118 3.856 3.960 0.024 0.000 0.216 8 G C 1.042 175.979 174.900 0.062 0.000 1.154 8 G CA 1.424 46.541 45.100 0.027 0.000 0.784 8 G HN -0.532 7.660 8.290 0.073 0.143 0.538 9 I N 1.482 122.089 120.570 0.063 0.000 2.400 9 I HA -0.290 3.908 4.170 0.047 0.000 0.248 9 I C 1.409 177.589 176.117 0.105 0.000 1.109 9 I CA 3.309 64.644 61.300 0.057 0.000 1.425 9 I CB 0.419 38.416 38.000 -0.006 0.000 1.094 9 I HN 0.788 8.902 8.210 0.059 0.131 0.425 10 V N 1.186 121.190 119.914 0.150 0.000 2.219 10 V HA -0.751 3.441 4.120 0.119 0.000 0.248 10 V C 1.534 177.726 176.094 0.164 0.000 1.053 10 V CA 5.264 67.659 62.300 0.157 0.000 1.009 10 V CB -0.227 31.715 31.823 0.197 0.000 0.636 10 V HN -0.442 7.740 8.190 0.164 0.106 0.445 11 H N -1.031 118.062 119.070 0.038 0.000 2.252 11 H HA -0.387 4.182 4.556 0.021 0.000 0.292 11 H C 2.491 177.839 175.328 0.033 0.000 1.082 11 H CA 3.562 59.627 56.048 0.028 0.000 1.229 11 H CB 0.156 29.935 29.762 0.028 0.000 1.353 11 H HN -0.780 7.719 8.280 0.365 0.000 0.488 12 V N -3.582 116.436 119.914 0.174 0.000 2.282 12 V HA -0.384 3.789 4.120 0.088 0.000 0.249 12 V C 2.193 178.341 176.094 0.090 0.000 1.057 12 V CA 3.365 65.726 62.300 0.101 0.000 1.032 12 V CB -1.323 30.549 31.823 0.081 0.000 0.645 12 V HN -0.814 7.499 8.190 0.206 0.000 0.447 13 G N -2.373 106.487 108.800 0.099 0.000 2.470 13 G HA2 -0.349 3.693 3.960 0.137 0.000 0.220 13 G HA3 -0.349 3.710 3.960 0.116 -0.029 0.220 13 G C 0.539 175.538 174.900 0.164 0.000 1.121 13 G CA 1.930 47.107 45.100 0.128 0.000 0.766 13 G HN 0.766 8.932 8.290 0.102 0.185 0.553 14 K N 2.029 122.467 120.400 0.064 0.000 2.098 14 K HA 0.033 4.343 4.320 -0.017 0.000 0.203 14 K C 2.150 178.787 176.600 0.062 0.000 1.051 14 K CA 2.585 58.881 56.287 0.014 0.000 0.957 14 K CB 0.052 32.496 32.500 -0.093 0.000 0.738 14 K HN 0.043 8.144 8.250 0.053 0.180 0.447 15 T N 1.320 115.897 114.554 0.038 0.000 2.848 15 T HA -0.306 4.050 4.350 0.010 0.000 0.269 15 T C 1.948 176.680 174.700 0.054 0.000 1.081 15 T CA 4.786 66.905 62.100 0.032 0.000 1.125 15 T CB -0.318 68.570 68.868 0.034 0.000 0.848 15 T HN 0.088 8.267 8.240 0.032 0.081 0.503 16 I N 0.112 120.738 120.570 0.092 0.000 2.364 16 I HA -0.357 3.828 4.170 0.024 0.000 0.241 16 I C 1.306 177.452 176.117 0.049 0.000 1.082 16 I CA 3.446 64.780 61.300 0.057 0.000 1.401 16 I CB 0.160 38.191 38.000 0.052 0.000 1.126 16 I HN -0.870 7.262 8.210 0.128 0.155 0.429 17 H N -0.381 118.687 119.070 -0.002 0.000 2.357 17 H HA -0.450 4.106 4.556 -0.000 0.000 0.296 17 H C 2.533 177.857 175.328 -0.007 0.000 1.108 17 H CA 5.049 61.096 56.048 -0.003 0.000 1.273 17 H CB -0.232 29.528 29.762 -0.003 0.000 1.367 17 H HN -0.676 7.871 8.280 0.446 0.000 0.498 18 R N -1.410 119.163 120.500 0.122 0.000 2.062 18 R HA -0.230 4.140 4.340 0.051 0.000 0.229 18 R C 2.176 178.492 176.300 0.027 0.000 1.128 18 R CA 2.959 59.091 56.100 0.054 0.000 0.960 18 R CB 0.061 30.379 30.300 0.030 0.000 0.855 18 R HN -0.117 8.237 8.270 0.141 0.001 0.432 19 L N -2.300 118.937 121.223 0.023 0.000 2.353 19 L HA -0.242 4.102 4.340 0.007 0.000 0.220 19 L C 1.203 178.071 176.870 -0.004 0.000 1.133 19 L CA 2.347 57.191 54.840 0.008 0.000 0.798 19 L CB -0.120 41.945 42.059 0.009 0.000 0.922 19 L HN -0.388 7.708 8.230 0.035 0.155 0.445 20 V N -3.113 116.794 119.914 -0.012 0.000 2.922 20 V HA -0.163 3.939 4.120 -0.030 0.000 0.242 20 V C 1.173 177.253 176.094 -0.024 0.000 1.094 20 V CA 1.640 63.919 62.300 -0.035 0.000 1.106 20 V CB 1.416 33.189 31.823 -0.084 0.000 0.799 20 V HN 0.237 8.238 8.190 0.000 0.189 0.474 21 T N 1.589 116.138 114.554 -0.007 0.000 2.996 21 T HA -0.293 4.055 4.350 -0.003 0.000 0.271 21 T C -0.200 174.502 174.700 0.003 0.000 1.126 21 T CA 3.467 65.569 62.100 0.004 0.000 1.103 21 T CB 0.251 69.136 68.868 0.028 0.000 0.870 21 T HN 0.455 8.559 8.240 0.004 0.138 0.528 22 G N 0.000 108.801 108.800 0.001 0.000 5.446 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 22 G CA 0.000 45.100 45.100 0.000 0.000 0.502 22 G HN 0.000 8.220 8.290 0.000 0.070 0.925