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 3brf_1_D DATA FIRST_RESID 938 DATA SEQUENCE RMINASVWMP PME 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 938 R HA 0.000 nan 4.340 nan 0.000 0.208 938 R C 0.000 176.303 176.300 0.004 0.000 0.893 938 R CA 0.000 56.102 56.100 0.004 0.000 0.921 938 R CB 0.000 30.302 30.300 0.004 0.000 0.687 939 M N 2.485 122.087 119.600 0.005 0.000 2.393 939 M HA 0.565 5.048 4.480 0.005 0.000 0.316 939 M C -1.486 174.817 176.300 0.006 0.000 1.087 939 M CA -0.442 54.861 55.300 0.005 0.000 0.937 939 M CB 1.814 34.417 32.600 0.005 0.000 1.668 939 M HN 0.482 nan 8.290 nan 0.000 0.438 940 I N 3.199 123.773 120.570 0.007 0.000 2.647 940 I HA 0.475 4.648 4.170 0.005 0.000 0.295 940 I C -0.706 175.417 176.117 0.010 0.000 1.078 940 I CA -0.448 60.857 61.300 0.009 0.000 1.048 940 I CB 2.173 40.179 38.000 0.009 0.000 1.239 940 I HN 0.579 nan 8.210 nan 0.000 0.421 941 N N 4.186 122.893 118.700 0.011 0.000 2.362 941 N HA 0.856 5.599 4.740 0.005 0.000 0.298 941 N C -1.644 173.876 175.510 0.016 0.000 1.048 941 N CA -0.384 52.674 53.050 0.013 0.000 0.858 941 N CB 2.242 40.735 38.487 0.011 0.000 1.218 941 N HN 0.725 nan 8.380 nan 0.000 0.488 942 A N 1.836 124.669 122.820 0.021 0.000 2.511 942 A HA 0.281 4.604 4.320 0.005 0.000 0.292 942 A C -0.368 177.238 177.584 0.037 0.000 1.045 942 A CA -0.741 51.313 52.037 0.028 0.000 0.870 942 A CB 0.085 19.102 19.000 0.028 0.000 1.361 942 A HN 0.643 nan 8.150 nan 0.000 0.396 943 S N 1.837 117.563 115.700 0.043 0.000 2.546 943 S HA 0.350 4.823 4.470 0.005 0.000 0.290 943 S C 0.179 174.830 174.600 0.084 0.000 1.290 943 S CA -0.071 58.163 58.200 0.057 0.000 1.069 943 S CB 0.271 63.508 63.200 0.063 0.000 0.846 943 S HN 1.312 nan 8.310 nan 0.000 0.495 944 V N 5.387 125.349 119.914 0.079 0.000 2.461 944 V HA 0.276 4.399 4.120 0.005 0.000 0.275 944 V C -0.127 176.056 176.094 0.149 0.000 1.047 944 V CA -0.616 61.742 62.300 0.097 0.000 0.955 944 V CB 0.525 32.377 31.823 0.048 0.000 0.988 944 V HN 0.966 nan 8.190 nan 0.000 0.471 945 W N 7.243 128.544 121.300 -0.000 0.000 2.314 945 W HA 0.615 5.275 4.660 -0.000 0.000 0.310 945 W C -0.218 176.301 176.519 -0.000 0.000 1.075 945 W CA -0.974 56.371 57.345 -0.000 0.000 1.253 945 W CB 1.461 30.921 29.460 -0.000 0.000 1.238 945 W HN 0.505 nan 8.180 nan 0.000 0.440 946 M N 10.599 129.888 119.600 -0.518 0.000 2.084 946 M HA 0.364 4.848 4.480 0.005 0.000 0.351 946 M C -2.068 173.623 176.300 -1.015 0.000 1.240 946 M CA -2.633 52.358 55.300 -0.515 0.000 1.083 946 M CB 0.466 32.870 32.600 -0.327 0.000 1.593 946 M HN 0.204 nan 8.290 nan 0.000 0.463 947 P HA 0.258 nan 4.420 nan 0.000 0.268 947 P C -2.606 174.473 177.300 -0.368 0.000 1.205 947 P CA -0.709 61.997 63.100 -0.656 0.000 0.771 947 P CB -0.537 31.118 31.700 -0.074 0.000 0.858 948 P HA 0.310 nan 4.420 nan 0.000 0.288 948 P C -0.085 177.170 177.300 -0.074 0.000 1.291 948 P CA -0.103 62.913 63.100 -0.140 0.000 0.766 948 P CB 0.456 32.113 31.700 -0.072 0.000 1.242 949 M N 0.320 119.890 119.600 -0.049 0.000 2.182 949 M HA 0.189 4.672 4.480 0.005 0.000 0.285 949 M C -0.081 176.211 176.300 -0.013 0.000 0.956 949 M CA -0.114 55.168 55.300 -0.030 0.000 0.878 949 M CB 0.065 32.644 32.600 -0.036 0.000 1.373 949 M HN 0.580 nan 8.290 nan 0.000 0.393 950 E N 0.000 120.199 120.200 -0.001 0.000 0.000 950 E HA 0.000 4.353 4.350 0.005 0.000 0.000 950 E CA 0.000 56.403 56.400 0.006 0.000 0.000 950 E CB 0.000 29.702 29.700 0.003 0.000 0.000 950 E HN 0.000 nan 8.360 nan 0.000 0.000