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 2krd_1_I DATA FIRST_RESID 147 DATA SEQUENCE RISADAMMQA LLGARAK 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 147 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 147 R C 0.000 176.300 176.300 -0.000 0.000 0.893 147 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 148 I N 0.028 120.598 120.570 -0.000 0.000 2.226 148 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 148 I C -0.319 175.798 176.117 -0.000 0.000 1.100 148 I CA 1.636 62.935 61.300 -0.000 0.000 1.374 148 I CB 0.462 38.462 38.000 -0.000 0.000 1.057 148 I HN -0.062 8.148 8.210 -0.000 0.000 0.413 149 S N -1.057 114.643 115.700 -0.000 0.000 3.923 149 S HA 0.155 4.625 4.470 -0.000 0.000 0.280 149 S C -0.450 174.150 174.600 -0.000 0.000 1.070 149 S CA -0.820 57.380 58.200 -0.000 0.000 1.300 149 S CB 0.988 64.188 63.200 -0.000 0.000 1.322 149 S HN -0.880 7.430 8.310 -0.000 0.000 0.762 150 A N -0.144 122.676 122.820 -0.000 0.000 2.024 150 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 150 A C -0.542 177.042 177.584 -0.000 0.000 1.164 150 A CA 1.507 53.544 52.037 -0.000 0.000 0.643 150 A CB -0.159 18.841 19.000 -0.000 0.000 0.806 150 A HN 0.016 8.166 8.150 -0.000 0.000 0.451 151 D N -4.672 115.728 120.400 -0.000 0.000 3.114 151 D HA -0.164 4.476 4.640 -0.000 0.000 0.253 151 D C 0.360 176.660 176.300 -0.000 0.000 1.046 151 D CA -0.045 53.955 54.000 -0.000 0.000 0.897 151 D CB -0.388 40.412 40.800 -0.000 0.000 1.018 151 D HN -0.065 8.261 8.370 -0.000 0.044 0.425 152 A N -0.131 122.689 122.820 -0.000 0.000 2.070 152 A HA -0.212 4.255 4.320 -0.000 -0.147 0.220 152 A C 1.858 179.442 177.584 -0.000 0.000 1.159 152 A CA 2.148 54.185 52.037 -0.000 0.000 0.656 152 A CB 0.238 19.238 19.000 -0.000 0.000 0.800 152 A HN 0.356 8.506 8.150 -0.000 0.000 0.453 153 M N -2.308 117.292 119.600 -0.000 0.000 2.213 153 M HA -0.447 4.033 4.480 -0.000 0.000 0.263 153 M C 1.978 178.278 176.300 -0.000 0.000 1.062 153 M CA 3.233 58.533 55.300 -0.000 0.000 1.105 153 M CB -0.226 32.374 32.600 -0.000 0.000 1.385 153 M HN -0.402 7.837 8.290 -0.000 0.051 0.417 154 M N -3.449 116.151 119.600 -0.000 0.000 2.117 154 M HA -0.334 4.146 4.480 -0.000 0.000 0.262 154 M C 2.151 178.451 176.300 -0.000 0.000 1.065 154 M CA 3.054 58.354 55.300 -0.000 0.000 1.114 154 M CB -0.113 32.487 32.600 -0.000 0.000 1.361 154 M HN -0.742 7.637 8.290 -0.000 -0.089 0.408 155 Q N -3.020 116.780 119.800 -0.000 0.000 2.424 155 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 155 Q C 1.671 177.671 176.000 -0.000 0.000 0.933 155 Q CA 1.671 57.474 55.803 -0.000 0.000 0.929 155 Q CB -0.310 28.428 28.738 -0.000 0.000 1.037 155 Q HN -0.455 7.805 8.270 -0.000 0.009 0.511 156 A N 0.486 123.306 122.820 -0.000 0.000 2.076 156 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 156 A C 1.091 178.675 177.584 -0.000 0.000 1.160 156 A CA 2.456 54.493 52.037 -0.000 0.000 0.653 156 A CB -1.064 17.936 19.000 -0.000 0.000 0.801 156 A HN -0.306 7.656 8.150 -0.000 0.187 0.455 157 L N -3.105 118.118 121.223 -0.000 0.000 2.046 157 L HA -0.376 3.964 4.340 -0.000 0.000 0.208 157 L C 1.534 178.404 176.870 -0.000 0.000 1.077 157 L CA 1.596 56.436 54.840 -0.000 0.000 0.747 157 L CB 0.109 42.168 42.059 -0.000 0.000 0.896 157 L HN -0.274 7.916 8.230 -0.000 0.040 0.432 158 L N -5.699 115.524 121.223 -0.000 0.000 3.408 158 L HA -0.465 3.875 4.340 -0.000 0.000 0.169 158 L C 0.520 177.390 176.870 -0.000 0.000 4.458 158 L CA 1.404 56.244 54.840 -0.000 0.000 0.440 158 L CB -1.458 40.601 42.059 -0.000 0.000 3.559 158 L HN -0.598 7.624 8.230 -0.000 0.009 0.676 159 G N -2.796 106.004 108.800 -0.000 0.000 2.482 159 G HA2 0.296 4.256 3.960 -0.000 0.000 0.317 159 G HA3 0.296 4.256 3.960 -0.000 0.000 0.317 159 G C -2.136 172.764 174.900 -0.000 0.000 1.241 159 G CA -0.391 44.709 45.100 -0.000 0.000 0.967 159 G HN 0.005 8.241 8.290 -0.000 0.054 0.482 160 A N 0.665 123.485 122.820 -0.000 0.000 2.606 160 A HA 0.261 4.581 4.320 -0.000 0.000 0.293 160 A C -1.291 176.293 177.584 -0.000 0.000 1.082 160 A CA -0.267 51.770 52.037 -0.000 0.000 0.685 160 A CB 1.543 20.543 19.000 -0.000 0.000 1.284 160 A HN 0.109 8.259 8.150 -0.000 0.000 0.408 161 R N 0.434 120.934 120.500 -0.000 0.000 2.854 161 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 161 R C -0.654 175.646 176.300 -0.000 0.000 0.994 161 R CA -0.184 55.916 56.100 -0.000 0.000 0.945 161 R CB 1.401 31.701 30.300 -0.000 0.000 1.194 161 R HN 0.383 8.653 8.270 -0.000 0.000 0.476 162 A N -0.197 122.623 122.820 -0.000 0.000 3.246 162 A HA -0.178 4.142 4.320 -0.000 0.000 0.224 162 A C -0.399 177.185 177.584 -0.000 0.000 0.727 162 A CA 1.275 53.312 52.037 -0.000 0.000 1.612 162 A CB -0.754 18.246 19.000 -0.000 0.000 1.086 162 A HN 0.478 8.628 8.150 -0.000 0.000 0.673 163 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 8.149 8.250 -0.000 0.101 0.000