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 1hz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE YEVHHQKLVF FAEDVGSNKG AIIGLM 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 Y HA 0.000 4.505 4.550 -0.075 0.000 0.201 1 Y C 0.000 175.834 175.900 -0.110 0.000 1.272 1 Y CA 0.000 58.057 58.100 -0.072 0.000 1.940 1 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 2 E N 5.265 125.121 120.200 -0.573 0.000 2.435 2 E HA -0.038 4.140 4.350 -0.287 0.000 0.195 2 E C 0.275 176.441 176.600 -0.724 0.000 1.029 2 E CA 0.234 56.337 56.400 -0.495 0.000 0.865 2 E CB 0.650 30.175 29.700 -0.292 0.000 0.833 2 E HN 0.548 8.599 8.360 -0.516 0.000 0.510 3 V N -3.509 115.585 119.914 -1.366 0.000 0.489 3 V HA -0.729 2.610 4.120 -1.300 0.000 0.092 3 V C 0.327 176.036 176.094 -0.641 0.000 2.367 3 V CA 2.589 64.234 62.300 -1.092 0.000 3.630 3 V CB -0.835 30.467 31.823 -0.868 0.000 0.914 3 V HN 0.013 6.928 8.190 -2.124 0.000 0.957 4 H N -3.764 115.058 119.070 -0.413 0.000 4.820 4 H HA -0.396 4.084 4.556 -0.126 0.000 0.092 4 H C -0.260 175.020 175.328 -0.082 0.000 0.591 4 H CA 1.393 57.326 56.048 -0.192 0.000 1.165 4 H CB -0.678 29.005 29.762 -0.131 0.000 0.547 4 H HN 0.146 8.134 8.280 -0.321 0.100 0.670 5 H N -2.375 116.701 119.070 0.009 0.000 4.512 5 H HA -0.374 4.261 4.556 -0.037 -0.102 0.252 5 H C -0.352 174.980 175.328 0.008 0.000 0.544 5 H CA 0.869 56.909 56.048 -0.013 0.000 0.682 5 H CB 0.075 29.823 29.762 -0.022 0.000 0.983 5 H HN -0.552 7.408 8.280 -0.322 0.127 0.303 6 Q N -3.774 116.128 119.800 0.171 0.000 2.411 6 Q HA -0.539 3.939 4.340 0.081 -0.089 0.305 6 Q C -1.274 174.770 176.000 0.075 0.000 1.273 6 Q CA 1.389 57.247 55.803 0.091 0.000 0.895 6 Q CB -2.270 26.504 28.738 0.060 0.000 1.198 6 Q HN 0.586 9.453 8.270 0.237 -0.454 0.470 7 K N -0.944 119.504 120.400 0.080 0.000 2.763 7 K HA 0.063 4.427 4.320 0.074 0.000 0.207 7 K C -1.128 175.533 176.600 0.101 0.000 1.532 7 K CA 0.492 56.828 56.287 0.083 0.000 1.059 7 K CB 1.292 33.845 32.500 0.088 0.000 1.854 7 K HN -0.174 8.226 8.250 0.081 -0.101 0.497 8 L N -6.836 114.453 121.223 0.110 0.000 3.888 8 L HA 0.310 4.766 4.340 0.194 0.000 0.369 8 L C -1.458 175.494 176.870 0.138 0.000 1.200 8 L CA 0.450 55.398 54.840 0.180 0.000 1.268 8 L CB 1.124 43.336 42.059 0.254 0.000 1.573 8 L HN -0.235 8.044 8.230 0.081 0.000 0.632 9 V N 2.736 122.610 119.914 -0.066 0.000 2.393 9 V HA -0.149 3.586 4.120 -0.642 0.000 0.257 9 V C -0.031 175.870 176.094 -0.321 0.000 1.040 9 V CA 1.251 63.312 62.300 -0.399 0.000 1.097 9 V CB -1.596 29.940 31.823 -0.479 0.000 1.101 9 V HN -0.504 7.664 8.190 -0.036 0.000 0.479 10 F N 3.926 123.947 119.950 0.118 0.000 2.743 10 F HA 0.084 4.745 4.527 0.070 -0.091 0.297 10 F C -0.202 175.694 175.800 0.160 0.000 1.131 10 F CA 1.205 59.283 58.000 0.130 0.000 1.426 10 F CB 0.211 39.306 39.000 0.159 0.000 1.116 10 F HN -0.562 6.962 8.300 -1.293 0.000 0.583 11 F N -6.469 113.234 119.950 -0.412 0.000 2.682 11 F HA 0.286 4.796 4.527 -0.028 0.000 0.308 11 F C -1.490 174.193 175.800 -0.196 0.000 1.093 11 F CA -0.391 57.486 58.000 -0.204 0.000 1.244 11 F CB -0.223 38.611 39.000 -0.277 0.000 1.052 11 F HN -0.317 7.493 8.300 -0.720 0.058 0.573 12 A N -0.102 122.380 122.820 -0.565 0.000 1.681 12 A HA 0.066 4.243 4.320 -0.238 0.000 0.160 12 A C -1.144 176.300 177.584 -0.233 0.000 1.621 12 A CA 0.303 52.084 52.037 -0.427 0.000 1.937 12 A CB 0.757 19.287 19.000 -0.784 0.000 1.902 12 A HN -0.559 7.195 8.150 -0.660 0.000 1.132 13 E N -0.804 119.263 120.200 -0.221 0.000 2.715 13 E HA 0.106 4.436 4.350 -0.034 0.000 0.224 13 E C -1.022 175.594 176.600 0.028 0.000 0.962 13 E CA 0.196 56.553 56.400 -0.072 0.000 1.145 13 E CB 1.446 31.123 29.700 -0.039 0.000 1.083 13 E HN 0.152 8.317 8.360 -0.324 0.000 0.506 14 D N 0.882 121.257 120.400 -0.041 0.000 2.519 14 D HA 0.029 4.875 4.640 0.343 0.000 0.238 14 D C -0.562 175.772 176.300 0.057 0.000 1.192 14 D CA 1.155 55.223 54.000 0.114 0.000 0.835 14 D CB -0.076 40.758 40.800 0.056 0.000 0.975 14 D HN -0.012 8.254 8.370 -0.173 0.000 0.490 15 V N -4.372 115.561 119.914 0.033 0.000 4.388 15 V HA -0.145 3.987 4.120 0.020 0.000 0.465 15 V C -1.647 174.451 176.094 0.007 0.000 2.033 15 V CA 1.225 63.537 62.300 0.019 0.000 2.113 15 V CB 0.455 32.292 31.823 0.022 0.000 0.973 15 V HN -0.269 7.780 8.190 0.039 0.164 0.364 16 G N 1.221 110.014 108.800 -0.013 0.000 3.030 16 G HA2 -0.240 3.852 3.960 -0.025 0.000 0.233 16 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.233 16 G C -0.231 174.662 174.900 -0.012 0.000 1.091 16 G CA -0.258 44.833 45.100 -0.015 0.000 1.113 16 G HN -0.291 7.978 8.290 -0.035 0.000 0.556 17 S N -0.915 114.763 115.700 -0.037 0.000 3.559 17 S HA -0.540 3.919 4.470 -0.020 -0.001 0.369 17 S C -1.742 172.894 174.600 0.059 0.000 0.987 17 S CA 1.500 59.702 58.200 0.004 0.000 1.187 17 S CB -0.514 62.699 63.200 0.021 0.000 0.914 17 S HN -0.061 8.085 8.310 -0.085 0.113 0.480 18 N N -2.589 116.151 118.700 0.065 0.000 3.211 18 N HA -0.018 4.796 4.740 0.123 0.000 0.183 18 N C -1.308 174.255 175.510 0.088 0.000 1.447 18 N CA 0.515 53.618 53.050 0.088 0.000 0.840 18 N CB 1.187 39.709 38.487 0.059 0.000 1.611 18 N HN -0.194 8.208 8.380 0.037 0.000 0.610 19 K N 4.614 125.092 120.400 0.130 0.000 3.006 19 K HA -0.004 4.366 4.320 0.083 0.000 0.262 19 K C 0.126 176.794 176.600 0.114 0.000 1.289 19 K CA -1.099 55.260 56.287 0.120 0.000 1.245 19 K CB -1.594 31.000 32.500 0.158 0.000 1.614 19 K HN 0.144 8.507 8.250 0.189 0.000 0.322 20 G N -0.705 108.144 108.800 0.083 0.000 2.333 20 G HA2 -0.397 3.594 3.960 0.051 0.000 0.296 20 G HA3 -0.397 3.597 3.960 0.056 0.000 0.296 20 G C -0.796 174.145 174.900 0.069 0.000 1.059 20 G CA 0.797 45.935 45.100 0.064 0.000 1.050 20 G HN -0.091 8.160 8.290 0.075 0.084 0.508 21 A N 0.290 123.160 122.820 0.084 0.000 1.827 21 A HA 0.489 5.005 4.320 0.043 -0.170 0.196 21 A C -0.605 177.023 177.584 0.073 0.000 1.833 21 A CA -0.235 51.852 52.037 0.083 0.000 1.363 21 A CB 2.108 21.215 19.000 0.178 0.000 1.439 21 A HN -0.644 7.768 8.150 0.088 -0.209 0.391 22 I N -1.824 118.798 120.570 0.087 0.000 6.250 22 I HA -0.392 3.823 4.170 0.075 0.000 0.126 22 I C -1.059 175.116 176.117 0.098 0.000 1.820 22 I CA 0.865 62.210 61.300 0.074 0.000 2.062 22 I CB -2.147 35.880 38.000 0.044 0.000 3.453 22 I HN -0.254 8.272 8.210 0.096 -0.259 0.177 23 I N -4.052 116.623 120.570 0.175 0.000 7.634 23 I HA -0.400 4.214 4.170 0.503 -0.142 0.126 23 I C -0.040 176.149 176.117 0.120 0.000 1.842 23 I CA 1.082 62.545 61.300 0.272 0.000 2.040 23 I CB -1.438 36.690 38.000 0.213 0.000 3.684 23 I HN -0.224 8.079 8.210 0.198 0.026 0.170 24 G N 4.787 113.563 108.800 -0.040 0.000 2.556 24 G HA2 0.016 3.783 3.960 -0.322 0.000 0.114 24 G HA3 0.016 3.878 3.960 -0.162 0.000 0.114 24 G C -1.781 172.754 174.900 -0.608 0.000 0.956 24 G CA 0.219 45.136 45.100 -0.305 0.000 1.263 24 G HN 0.150 8.499 8.290 0.099 0.000 0.486 25 L N -3.553 117.487 121.223 -0.305 0.000 2.409 25 L HA 0.511 4.645 4.340 -0.344 0.000 0.255 25 L C -1.336 175.499 176.870 -0.059 0.000 1.027 25 L CA -0.655 54.045 54.840 -0.233 0.000 0.834 25 L CB 1.445 43.400 42.059 -0.174 0.000 1.426 25 L HN -0.249 7.883 8.230 -0.163 0.000 0.411 26 M N 0.000 119.599 119.600 -0.001 0.000 2.572 26 M HA 0.000 4.808 4.480 0.065 -0.289 0.227 26 M CA 0.000 55.325 55.300 0.041 0.000 0.988 26 M CB 0.000 32.637 32.600 0.061 0.000 1.302 26 M HN 0.000 8.283 8.290 -0.012 0.000 0.411