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 2l1r_1_B DATA FIRST_RESID 144 DATA SEQUENCE RRVRISADAM MQALLGARAK 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 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R C 0.000 176.300 176.300 -0.000 0.000 0.893 144 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 144 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 145 R N 4.476 124.976 120.500 -0.000 0.000 3.472 145 R HA 0.281 4.621 4.340 -0.000 0.000 0.322 145 R C -1.300 175.000 176.300 -0.000 0.000 1.330 145 R CA -0.157 55.943 56.100 -0.000 0.000 1.387 145 R CB -0.209 30.091 30.300 -0.000 0.000 1.446 145 R HN 0.229 8.499 8.270 -0.000 0.000 0.628 146 V N 2.517 122.431 119.914 -0.000 0.000 2.325 146 V HA 0.156 4.276 4.120 -0.000 0.000 0.280 146 V C -0.577 175.517 176.094 -0.000 0.000 1.016 146 V CA -0.112 62.188 62.300 -0.000 0.000 0.818 146 V CB 0.383 32.206 31.823 -0.000 0.000 1.019 146 V HN -0.011 8.128 8.190 -0.000 0.051 0.434 147 R N 8.807 129.307 120.500 -0.000 0.000 2.579 147 R HA 0.186 4.526 4.340 -0.000 0.000 0.260 147 R C -1.841 174.459 176.300 -0.000 0.000 1.103 147 R CA -0.258 55.843 56.100 -0.000 0.000 0.942 147 R CB 1.614 31.914 30.300 -0.000 0.000 1.251 147 R HN 0.107 8.377 8.270 -0.000 0.000 0.450 148 I N 2.527 123.097 120.570 -0.000 0.000 2.647 148 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 148 I C -1.045 175.072 176.117 -0.000 0.000 1.078 148 I CA -0.418 60.882 61.300 -0.000 0.000 1.048 148 I CB 3.278 41.278 38.000 -0.000 0.000 1.239 148 I HN 0.191 8.401 8.210 -0.000 0.000 0.421 149 S N 4.483 120.183 115.700 -0.000 0.000 2.621 149 S HA 0.240 4.710 4.470 -0.000 0.000 0.302 149 S C 0.670 175.270 174.600 -0.000 0.000 1.093 149 S CA -1.752 56.448 58.200 -0.000 0.000 1.017 149 S CB 2.586 65.786 63.200 -0.000 0.000 1.077 149 S HN 0.097 8.407 8.310 -0.000 0.000 0.517 150 A N 5.468 128.288 122.820 -0.000 0.000 1.851 150 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 150 A C 1.662 179.246 177.584 -0.000 0.000 1.195 150 A CA 3.082 55.119 52.037 -0.000 0.000 0.622 150 A CB -0.478 18.522 19.000 -0.000 0.000 0.831 150 A HN 0.776 8.926 8.150 -0.000 0.000 0.444 151 D N -2.256 118.144 120.400 -0.000 0.000 2.117 151 D HA -0.273 4.367 4.640 -0.000 0.000 0.198 151 D C 1.651 177.951 176.300 -0.000 0.000 0.982 151 D CA 3.073 57.073 54.000 -0.000 0.000 0.828 151 D CB -0.050 40.750 40.800 -0.000 0.000 0.967 151 D HN -0.065 8.305 8.370 -0.000 0.000 0.464 152 A N -0.512 122.308 122.820 -0.000 0.000 1.865 152 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 152 A C 2.090 179.674 177.584 -0.000 0.000 1.191 152 A CA 2.964 55.001 52.037 -0.000 0.000 0.623 152 A CB -0.560 18.440 19.000 -0.000 0.000 0.826 152 A HN -0.799 7.351 8.150 -0.000 0.000 0.444 153 M N -1.083 118.517 119.600 -0.000 0.000 2.117 153 M HA -0.335 4.145 4.480 -0.000 0.000 0.262 153 M C 2.162 178.462 176.300 -0.000 0.000 1.065 153 M CA 2.551 57.851 55.300 -0.000 0.000 1.114 153 M CB -0.102 32.498 32.600 -0.000 0.000 1.361 153 M HN 0.120 8.301 8.290 -0.000 0.108 0.408 154 M N -1.057 118.543 119.600 -0.000 0.000 2.117 154 M HA -0.504 3.976 4.480 -0.000 0.000 0.262 154 M C 2.110 178.410 176.300 -0.000 0.000 1.065 154 M CA 4.339 59.639 55.300 -0.000 0.000 1.114 154 M CB -0.350 32.250 32.600 -0.000 0.000 1.361 154 M HN -0.175 8.115 8.290 -0.000 0.000 0.408 155 Q N -0.752 119.048 119.800 -0.000 0.000 2.084 155 Q HA -0.367 3.973 4.340 -0.000 0.000 0.202 155 Q C 1.564 177.564 176.000 -0.000 0.000 0.978 155 Q CA 3.424 59.227 55.803 -0.000 0.000 0.844 155 Q CB -0.174 28.564 28.738 -0.000 0.000 0.898 155 Q HN 0.217 8.382 8.270 -0.000 0.105 0.426 156 A N -1.863 120.957 122.820 -0.000 0.000 2.016 156 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 156 A C 2.792 180.376 177.584 -0.000 0.000 1.162 156 A CA 2.360 54.397 52.037 -0.000 0.000 0.662 156 A CB -0.652 18.348 19.000 -0.000 0.000 0.812 156 A HN -0.393 7.749 8.150 -0.000 0.008 0.450 157 L N -1.226 119.997 121.223 -0.000 0.000 2.005 157 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 157 L C 0.738 177.608 176.870 -0.000 0.000 1.072 157 L CA 2.579 57.419 54.840 -0.000 0.000 0.744 157 L CB 0.358 42.417 42.059 -0.000 0.000 0.895 157 L HN -0.048 8.047 8.230 -0.000 0.135 0.433 158 L N -4.275 116.948 121.223 -0.000 0.000 3.100 158 L HA 0.269 4.609 4.340 -0.000 0.000 0.259 158 L C -1.199 175.671 176.870 -0.000 0.000 1.316 158 L CA -0.583 54.257 54.840 -0.000 0.000 0.992 158 L CB -0.020 42.039 42.059 -0.000 0.000 1.390 158 L HN -0.372 7.858 8.230 -0.000 0.000 0.550 159 G N -2.301 106.499 108.800 -0.000 0.000 3.680 159 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 159 G HA3 0.177 4.253 3.960 -0.000 -0.116 0.211 159 G C -1.408 173.492 174.900 -0.000 0.000 1.509 159 G CA 0.962 46.062 45.100 -0.000 0.000 0.868 159 G HN -0.782 7.447 8.290 -0.000 0.061 0.759 160 A N 2.327 125.147 122.820 -0.000 0.000 2.541 160 A HA -0.086 4.234 4.320 -0.000 0.000 0.293 160 A C -0.114 177.470 177.584 -0.000 0.000 1.307 160 A CA 0.461 52.498 52.037 -0.000 0.000 0.978 160 A CB -1.111 17.889 19.000 -0.000 0.000 1.111 160 A HN -0.565 7.585 8.150 -0.000 0.000 0.535 161 R N 1.185 121.685 120.500 -0.000 0.000 3.333 161 R HA -0.352 3.988 4.340 -0.000 0.000 0.256 161 R C -0.964 175.336 176.300 -0.000 0.000 1.010 161 R CA 0.622 56.722 56.100 -0.000 0.000 0.680 161 R CB -2.375 27.925 30.300 -0.000 0.000 1.102 161 R HN 0.111 8.381 8.270 -0.000 0.000 0.440 162 A N -3.693 119.127 122.820 -0.000 0.000 1.780 162 A HA 0.040 4.360 4.320 -0.000 0.000 0.208 162 A C -1.232 176.352 177.584 -0.000 0.000 1.761 162 A CA 0.692 52.729 52.037 -0.000 0.000 1.183 162 A CB 1.475 20.475 19.000 -0.000 0.000 1.162 162 A HN -0.062 8.088 8.150 -0.000 0.000 0.472 163 K N 0.000 120.400 120.400 -0.000 0.000 0.000 163 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 163 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 163 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 163 K HN 0.000 8.250 8.250 -0.000 0.000 0.000